Mercurial > repos > recetox > matchms_filtering
changeset 5:a177ac3c752c draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
line wrap: on
line diff
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/formatter.py Tue Jun 27 14:25:01 2023 +0000 @@ -0,0 +1,49 @@ +import click +from matchms.importing import scores_from_json +from pandas import DataFrame + + +def scores_to_dataframe(scores): + """Unpack scores from matchms.scores into two dataframes of scores and matches. + + Args: + scores (matchms.scores): matchms.scores object. + + Returns: + DataFrame: Scores + DataFrame: Matches + """ + dataframe = DataFrame(columns=['query', 'reference', *scores.scores.score_names]) + + for i, (row, col) in enumerate(zip(scores.scores.row, scores.scores.col)): + dataframe.loc[i] = [scores.queries[col].metadata['compound_name'], scores.references[row].metadata['compound_name'], *scores.scores.data[i]] + + return dataframe + + +def load_data(scores_filename: str) -> DataFrame: + """Load data from filenames and join on compound id. + + Args: + scores_filename (str): Path to json file with serialized scores. + + Returns: + DataFrame: Joined dataframe on compounds containing scores and matches in long format. + """ + scores = scores_from_json(scores_filename) + scores = scores_to_dataframe(scores) + + return scores + + +@click.group(invoke_without_command=True) +@click.option('--sf', 'scores_filename', type=click.Path(exists=True), required=True) +@click.option('--o', 'output_filename', type=click.Path(writable=True), required=True) +def cli(scores_filename, output_filename): + result = load_data(scores_filename) + result.to_csv(output_filename, sep="\t", index=False) + pass + + +if __name__ == '__main__': + cli()
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/help.xml Tue Jun 27 14:25:01 2023 +0000 @@ -0,0 +1,58 @@ +<macros> + <token name="@HELP_matchms@"> + Documentation + The Python library matchms provides functions to convert, filter and compare mass spectrometry data. + For an overview of the different galaxy modules, see the figure below. + For detailed documentation on the tool, see https://github.com/matchms/matchms/blob/master/README.rst + and https://matchms.readthedocs.io/en/latest/ for the Python API. + + To get more familiar with the library, there is a `tutorial`_ available which explains how to build a mass spectrometry data processing + pipeline with matchms. + + .. _tutorial: https://medium.com/escience-center/build-your-own-mass-spectrometry-analysis-pipeline-in-python-using-matchms-part-i-d96c718c68ee + + Overview + .. image:: https://github.com/RECETOX/galaxytools/raw/29e54e69dab6ab1263f56d35ea19f5d7f284d728/tools/matchms/images/matchms_galaxytools.png + :width: 3120 + :height: 1686 + :scale: 30 + :alt: Overview of different matchms galaxytools and how they are connected. + </token> + <token name="@HELP_matchms_networking@"> + <![CDATA[ + Documentation + For documentation on the tool see https://github.com/matchms/matchms/blob/master/README.rst + and https://matchms.readthedocs.io/en/latest/. + + **Upstream Tools** + + matchms similarity + + **Downstream Tools** + + The output is a network-graph file that can be visualized using graph visualization software (e.g., Cytoscape). + ]]> + </token> + + <token name="@HELP_formatter@"> + <![CDATA[ + Usage + This tool creates user friendly tables from the similarity scores produced by **matchms similarity**. + The tool can be operated on two modes based on (i) thresholds or (ii) top k matches. + + Input Table Format + The tool expects a JSON file containing serialized matchms Scores object. + + Output Table Format + +----------+-----------+---------+--------+ + | query | reference | matches | scores | + +==========+===========+=========+========+ + | C001 | Glycine | 6 | 0.5 | + +----------+-----------+---------+--------+ + | C002 | Glycine | 3 | 0.34 | + +----------+-----------+---------+--------+ + | ... | ... | ... | ... | + +----------+-----------+---------+--------+ + ]]> + </token> +</macros> \ No newline at end of file
--- a/macros.xml Thu Apr 27 12:01:48 2023 +0000 +++ b/macros.xml Tue Jun 27 14:25:01 2023 +0000 @@ -1,5 +1,5 @@ <macros> - <token name="@TOOL_VERSION@">0.17.0</token> + <token name="@TOOL_VERSION@">0.20.0</token> <xml name="creator"> <creator> @@ -31,69 +31,75 @@ </creator> </xml> - <token name="@HELP_matchms@"> - <![CDATA[ - Documentation - For documentation on the tool see https://github.com/matchms/matchms/blob/master/README.rst - and https://matchms.readthedocs.io/en/latest/. + <xml name="bio.tools"> + <xrefs> + <xref type="bio.tools">matchms</xref> + </xrefs> + </xml> - Upstream Tools - +-----------+---------------+--------+-----------+ - | Name | Output File | Format | Parameter | - +===========+===============+========+===========+ - | RAMClustR | Mass spectra | msp | references| - +-----------+---------------+--------+-----------+ - | RAMClustR | Mass spectra | msp | queries | - +-----------+---------------+--------+-----------+ + <xml name="similarity_metrics"> + <option value="CosineGreedy" selected="true">CosineGreedy</option> + <option value="CosineHungarian">CosineHungarian</option> + <option value="ModifiedCosine">ModifiedCosine</option> + <option value="NeutralLossesCosine">NeutralLossesCosine</option> + </xml> - Downstream Tools - The output is a JSON file containing serialized matchMS Scores object. The file can be processed by **matchMS output formatter**. - ]]> - </token> - - <token name="@HELP_matchms_networking@"> - <![CDATA[ - Documentation - For documentation on the tool see https://github.com/matchms/matchms/blob/master/README.rst - and https://matchms.readthedocs.io/en/latest/. - - **Upstream Tools** + <xml name="similarity_algorithm_params"> + <section name="algorithm" title="Algorithm Parameters" expanded="true"> + <param label="tolerance [Da]" name="tolerance" type="float" value="0.1" + help="Peaks will be considered a match when less than tolerance apart. Absolute m/z value, not in ppm."/> + <param label="mz_power" name="mz_power" type="float" value="0.0" + help="The power to raise mz to in the cosine function."/> + <param label="intensity_power" name="intensity_power" type="float" value="1.0" + help="The power to raise intensity to in the cosine function."/> + </section> + </xml> - matchMS similarity - - **Downstream Tools** - - The output is a network-graph file that can be visualized using graph visualization software (e.g., Cytoscape). - ]]> - </token> - - <token name="@HELP_formatter@"> - <![CDATA[ - Usage - This tool creates user friendly tables from the similarity scores produced by **matchMS similarity**. - The tool can be operated on two modes based on (i) thresholds or (ii) top k matches. - - Input Table Format - The tool expects a JSON file containing serialized matchMS Scores object. + <xml name="input_param"> + <conditional name="scores"> + <param name="use_scores" label="Use Scores Object" type="boolean" truevalue="TRUE" falsevalue="FALSE" + checked="false"/> + <when value="TRUE"> + <param label="Scores object" name="scores_in" type="data" format="json" + help="Scores objects calculated previously using one of the matchms similarity tools." /> + <param label="join type" name="join_type" type="select" display="radio" + help="The join type to use for appending scores - see [1] for details."> + <option value="left" selected="true">left</option> + <option value="inner">inner</option> + <option value="right">right</option> + <option value="outer">outer</option> + </param> + </when> + <when value="FALSE"> + <param label="Queries spectra" name="queries" type="data" format="msp" + help="Query mass spectra to match against references."/> + <param label="Reference spectra" name="references" type="data" format="msp" + help="Reference mass spectra to match against as library."/> + </when> + </conditional> + </xml> - Output Table Format - +----------+-----------+---------+--------+ - | query | reference | matches | scores | - +==========+===========+=========+========+ - | C001 | Glycine | 6 | 0.5 | - +----------+-----------+---------+--------+ - | C002 | Glycine | 3 | 0.34 | - +----------+-----------+---------+--------+ - | ... | ... | ... | ... | - +----------+-----------+---------+--------+ - ]]> - </token> - - <xml name="citations"> - <citations> - <citation type="doi">10.5281/zenodo.7178586</citation> - <citation type="doi">10.21105/joss.02411</citation> - </citations> - </xml> + <xml name="citations"> + <citations> + <citation type="doi">10.5281/zenodo.7178586</citation> + <citation type="doi">10.21105/joss.02411</citation> + </citations> + </xml> +<token name="@init_scores@"> +from matchms.importing import load_from_msp, scores_from_json +from matchms import Scores +#if $scores.use_scores +scores = scores_from_json("$scores_in") +join_type = "$scores.join_type" +#else +scores = Scores(references=list(load_from_msp("$references")), queries=list(load_from_msp("$queries")), is_symmetric=False) +join_type = "left" +#end if +</token> + +<token name="@init_logger@"> +from matchms import set_matchms_logger_level +set_matchms_logger_level("WARNING") +</token> </macros>
--- a/matchms_filtering.xml Thu Apr 27 12:01:48 2023 +0000 +++ b/matchms_filtering.xml Tue Jun 27 14:25:01 2023 +0000 @@ -1,22 +1,30 @@ -<tool id="matchms_filtering" name="matchMS filtering" version="@TOOL_VERSION@+galaxy0"> +<tool id="matchms_filtering" name="matchms filtering" version="@TOOL_VERSION@+galaxy0" profile="21.09"> <description>filter and normalize mass spectrometry data</description> + <macros> <import>macros.xml</import> + <import>help.xml</import> </macros> + <expand macro="creator"/> + + <edam_operations> + <edam_operation>operation_3695</edam_operation> + </edam_operations> + <expand macro="bio.tools"/> + <requirements> <requirement type="package" version="@TOOL_VERSION@">matchms</requirement> - <requirement type="package" version="1.1.4">pandas</requirement> </requirements> + <command detect_errors="exit_code"><![CDATA[ + sh ${matchms_python_cli} + ]]> </command> + <environment_variables> <environment_variable name="MPLCONFIGDIR">\$_GALAXY_JOB_TMP_DIR</environment_variable> </environment_variables> - <command detect_errors="exit_code"><![CDATA[ - sh ${matchms_python_cli} - ]]> </command> - <configfiles> <configfile name="matchms_python_cli"> python3 ${__tool_directory__}/matchms_filtering_wrapper.py \ @@ -67,8 +75,8 @@ <param name="is_true" label="Filter relative intensity" type="boolean" truevalue="TRUE" falsevalue="FALSE" checked="false" help="Keep only peaks within set relative intensity range (keep if maximum >= intensity >= minimum)." /> <when value="TRUE"> - <param label="Minimum intensity" name="from_intensity" optional="true" type="float" help="Lower bound for intensity filter." /> - <param label="Maximum intensity" name="to_intensity" optional="true" type="float" help="Upper bound for intensity filter." /> + <param label="Minimum intensity" name="from_intensity" value="0" type="float" help="Lower bound for intensity filter." /> + <param label="Maximum intensity" name="to_intensity" value="1" type="float" help="Upper bound for intensity filter." /> </when> </conditional> @@ -129,23 +137,9 @@ </test> </tests> - <help><![CDATA[ - Documentation - For documentation on the tool see https://github.com/matchms/matchms/blob/master/README.rst and https://matchms.readthedocs.io/en/latest/. - - Upstream Tools - +-----------+---------------+--------+-----------+ - | Name | Output File | Format | Parameter | - +===========+===============+========+===========+ - | RAMClustR | Mass spectra | msp | references| - +-----------+---------------+--------+-----------+ - | RAMClustR | Mass spectra | msp | queries | - +-----------+---------------+--------+-----------+ - - Downstream Tools - The output is an msp file after applying the specified filters. - ]]></help> - + <help> + @HELP_matchms@ + </help> <expand macro="citations"/> </tool>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/matchms_networking_wrapper.py Tue Jun 27 14:25:01 2023 +0000 @@ -0,0 +1,39 @@ +import argparse +import sys + +from matchms.importing import scores_from_json +from matchms.networking import SimilarityNetwork + + +def main(argv): + parser = argparse.ArgumentParser(description="Create network-graph from similarity scores.") + parser.add_argument("--graph_format", type=str, help="Format of the output similarity network.") + parser.add_argument("--score_name", type=str, help="Name of the score layer to use for creating the network graph.") + parser.add_argument("--identifier", type=str, help="Unique metadata identifier of each spectrum from which scores are computed.") + parser.add_argument("--top_n", type=int, help="Number of highest-score edges to keep.") + parser.add_argument("--max_links", type=int, help="Maximum number of links to add per node.") + parser.add_argument("--score_cutoff", type=float, help="Minimum similarity score value to link two spectra.") + parser.add_argument("--link_method", type=str, help="Method for selecting top N edges for each node.") + parser.add_argument("--keep_unconnected_nodes", help="Keep unconnected nodes in the network.", action="store_true") + parser.add_argument("scores", type=str, help="Path to matchms similarity-scores .json file.") + parser.add_argument("output_filename", type=str, help="Path where to store the output similarity network.") + args = parser.parse_args() + + scores = scores_from_json(args.scores) + + network = SimilarityNetwork(identifier_key=args.identifier, + top_n=args.top_n, + max_links=args.max_links, + score_cutoff=args.score_cutoff, + link_method=args.link_method, + keep_unconnected_nodes=args.keep_unconnected_nodes) + + network.create_network(scores, args.score_name) + network.export_to_file(filename=args.output_filename, graph_format=args.graph_format) + + return 0 + + +if __name__ == "__main__": + main(argv=sys.argv[1:]) + pass
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/matchms_similarity_wrapper.py Tue Jun 27 14:25:01 2023 +0000 @@ -0,0 +1,136 @@ +import argparse +import json +import sys + +from matchms import calculate_scores +from matchms.importing import load_from_mgf, load_from_msp +from matchms.similarity import (CosineGreedy, CosineHungarian, MetadataMatch, + ModifiedCosine, NeutralLossesCosine) +from spec2vec import Spec2Vec +from spec2vec.serialization.model_importing import load_weights, Word2VecLight + + +def convert_precursor_mz(spectrum): + """ + Check the presence of precursor m/z since it is needed for ModifiedCosine similarity metric. Convert to float if + needed, raise error if missing. + """ + + if "precursor_mz" in spectrum.metadata: + metadata = spectrum.metadata + metadata["precursor_mz"] = float(metadata["precursor_mz"]) + spectrum.metadata = metadata + return spectrum + else: + raise ValueError("Precursor_mz missing. Apply 'add_precursor_mz' filter first.") + + +def load_model(model_file, weights_file) -> Word2VecLight: + """ + Read a lightweight version of a :class:`~gensim.models.Word2Vec` model from disk. + + Parameters + ---------- + model_file: + A path of json file to load the model. + weights_file: + A path of `.npy` file to load the model's weights. + + Returns + ------- + :class:`~spec2vec.serialization.model_importing.Word2VecLight` – a lightweight version of a + :class:`~gensim.models.Word2Vec` + """ + with open(model_file, "r", encoding="utf-8") as f: + model: dict = json.load(f) + del (model["mapfile_path"]) + + weights = load_weights(weights_file, model["__weights_format"]) + return Word2VecLight(model, weights) + + +def main(argv): + parser = argparse.ArgumentParser(description="Compute MSP similarity scores") + parser.add_argument("-r", dest="ri_tolerance", type=float, help="Use RI filtering with given tolerance.") + parser.add_argument("-s", dest="symmetric", action='store_true', help="Computation is symmetric.") + parser.add_argument("--array_type", type=str, help="Type of array to use for storing scores (numpy or sparse).") + parser.add_argument("--ref", dest="references_filename", type=str, help="Path to reference spectra library.") + parser.add_argument("--ref_format", dest="references_format", type=str, help="Reference spectra library file format.") + parser.add_argument("--spec2vec_model", dest="spec2vec_model", type=str, help="Path to spec2vec model.") + parser.add_argument("--spec2vec_weights", dest="spec2vec_weights", type=str, help="Path to spec2vec weights.") + parser.add_argument("--allow_missing_percentage", dest="allowed_missing_percentage", type=lambda x: float(x) * 100.0, help="Maximum percentage of missing peaks in model corpus.") + parser.add_argument("queries_filename", type=str, help="Path to query spectra.") + parser.add_argument("queries_format", type=str, help="Query spectra file format.") + parser.add_argument("similarity_metric", type=str, help='Metric to use for matching.') + parser.add_argument("tolerance", type=float, help="Tolerance to use for peak matching.") + parser.add_argument("mz_power", type=float, help="The power to raise mz to in the cosine function.") + parser.add_argument("intensity_power", type=float, help="The power to raise intensity to in the cosine function.") + parser.add_argument("output_filename_scores", type=str, help="Path where to store the output .json scores.") + args = parser.parse_args() + + if args.queries_format == 'msp': + queries_spectra = list(load_from_msp(args.queries_filename)) + elif args.queries_format == 'mgf': + queries_spectra = list(load_from_mgf(args.queries_filename)) + else: + raise ValueError(f'File format {args.queries_format} not supported for query spectra.') + + if args.symmetric: + reference_spectra = queries_spectra.copy() + else: + if args.references_format == 'msp': + reference_spectra = list(load_from_msp(args.references_filename)) + elif args.references_format == 'mgf': + reference_spectra = list(load_from_mgf(args.references_filename)) + else: + raise ValueError(f'File format {args.references_format} not supported for reference spectra library.') + + if args.similarity_metric == 'CosineGreedy': + similarity_metric = CosineGreedy(args.tolerance, args.mz_power, args.intensity_power) + elif args.similarity_metric == 'CosineHungarian': + similarity_metric = CosineHungarian(args.tolerance, args.mz_power, args.intensity_power) + elif args.similarity_metric == 'ModifiedCosine': + similarity_metric = ModifiedCosine(args.tolerance, args.mz_power, args.intensity_power) + reference_spectra = list(map(convert_precursor_mz, reference_spectra)) + queries_spectra = list(map(convert_precursor_mz, queries_spectra)) + elif args.similarity_metric == 'NeutralLossesCosine': + similarity_metric = NeutralLossesCosine(args.tolerance, args.mz_power, args.intensity_power) + reference_spectra = list(map(convert_precursor_mz, reference_spectra)) + queries_spectra = list(map(convert_precursor_mz, queries_spectra)) + elif args.similarity_metric == 'Spec2Vec': + model = load_model(args.spec2vec_model, args.spec2vec_weights) + similarity_metric = Spec2Vec(model, intensity_weighting_power=args.intensity_power, allowed_missing_percentage=args.allowed_missing_percentage) + else: + return -1 + + print("Calculating scores...") + scores = calculate_scores( + references=reference_spectra, + queries=queries_spectra, + array_type=args.array_type, + similarity_function=similarity_metric, + is_symmetric=args.symmetric + ) + + if args.ri_tolerance is not None: + print("RI filtering with tolerance ", args.ri_tolerance) + ri_matches = calculate_scores(references=reference_spectra, + queries=queries_spectra, + similarity_function=MetadataMatch("retention_index", "difference", args.ri_tolerance), + array_type="numpy", + is_symmetric=args.symmetric).scores + scores.scores.add_coo_matrix(ri_matches, "MetadataMatch", join_type="inner") + + write_outputs(args, scores) + return 0 + + +def write_outputs(args, scores): + """Write Scores to json file.""" + print("Storing outputs...") + scores.to_json(args.output_filename_scores) + + +if __name__ == "__main__": + main(argv=sys.argv[1:]) + pass
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/matchms_split.py Tue Jun 27 14:25:01 2023 +0000 @@ -0,0 +1,90 @@ +import argparse +import itertools +import os +from typing import List + +from matchms.exporting import save_as_msp +from matchms.importing import load_from_msp + + +def get_spectra_names(spectra: list) -> List[str]: + """Read the keyword 'compound_name' from a spectra. + + Args: + spectra (list): List of individual spectra. + + Returns: + List[str]: List with 'compoud_name' of individual spectra. + """ + return [x.get("compound_name") for x in spectra] + + +def make_outdir(outdir: str): + """Create destination directory. + + Args: + outdir (str): Path to destination directory where split spectra files are generated. + """ + return os.mkdir(outdir) + + +def write_spectra(spectra, outdir): + """Generates MSP files of individual spectra. + + Args: + spectra (List[Spectrum]): Spectra to write to file + outdir (str): Path to destination directory. + """ + names = get_spectra_names(spectra) + for i in range(len(spectra)): + outpath = assemble_outpath(names[i], outdir) + save_as_msp(spectra[i], outpath) + + +def assemble_outpath(name, outdir): + """Filter special chracteres from name. + + Args: + name (str): Name to be filetered. + outdir (str): Path to destination directory. + """ + filename = ''.join(filter(str.isalnum, name)) + outfile = str(filename) + ".msp" + outpath = os.path.join(outdir, outfile) + return outpath + + +def split_round_robin(iterable, num_chunks): + chunks = [list() for _ in range(num_chunks)] + index = itertools.cycle(range(num_chunks)) + for value in iterable: + chunks[next(index)].append(value) + chunks = filter(lambda x: len(x) > 0, chunks) + return chunks + + +listarg = argparse.ArgumentParser() +listarg.add_argument('--filename', type=str) +listarg.add_argument('--method', type=str) +listarg.add_argument('--outdir', type=str) +listarg.add_argument('--parameter', type=int) +args = listarg.parse_args() +outdir = args.outdir +filename = args.filename +method = args.method +parameter = args.parameter + + +if __name__ == "__main__": + spectra = load_from_msp(filename, metadata_harmonization=True) + make_outdir(outdir) + + if method == "one-per-file": + write_spectra(list(spectra), outdir) + else: + if method == "chunk-size": + chunks = iter(lambda: list(itertools.islice(spectra, parameter)), []) + elif method == "num-chunks": + chunks = split_round_robin(spectra, parameter) + for i, x in enumerate(chunks): + save_as_msp(x, os.path.join(outdir, f"chunk_{i}.msp"))
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/convert/harmonized_msp_out.msp Tue Jun 27 14:25:01 2023 +0000 @@ -0,0 +1,6038 @@ +SCANNUMBER: 1161 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C4H10NO3PS +INCHIKEY: YASYVMFAVPKPKE-SECBINFHSA-N +SMILES: COP(=O)(N=C(O)C)SC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Acephate +RETENTION_TIME: 1.232997 +PRECURSOR_MZ: 184.0194 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 16 +90.09368 1128.0 +93.11512 1241.0 +95.10279 1118.0 +101.31465 1152.0 +102.90688 1322.0 +103.98039 1201.0 +112.01607 12289.0 +112.99994 38027.0 +115.00399 1634.0 +124.98121 922.0 +128.97701 9208.0 +132.57193 1350.0 +135.84808 1428.0 +142.99275 16419.0 +147.94205 1750.0 +173.5094 2353.0 + +SCANNUMBER: 2257 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H11NO2 +INCHIKEY: CVXBEEMKQHEXEN-UHFFFAOYSA-N +SMILES: CN=C(Oc1cccc2c1cccc2)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Carbaryl +RETENTION_TIME: 5.259445 +PRECURSOR_MZ: 202.0863 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 1 +145.06491 1326147.0 + +SCANNUMBER: 1516 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C8H16NO5P +INCHIKEY: VEENJGZXVHKXNB-UHFFFAOYSA-N +SMILES: COP(=O)(OC(=CC(=O)N(C)C)C)OC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Dicrotophos +RETENTION_TIME: 2.025499 +PRECURSOR_MZ: 238.0844 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 5 +112.074 102027.0 +112.07591 9070987.0 +127.01563 3230337.0 +193.02605 7897744.0 +238.08437 2973124.0 + +SCANNUMBER: 1865 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C5H12NO3PS2 +INCHIKEY: MCWXGJITAZMZEV-UHFFFAOYSA-N +SMILES: CN=C(CSP(=S)(OC)OC)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Dimethoate +RETENTION_TIME: 2.866696 +PRECURSOR_MZ: 230.0072 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 8 +88.0219 548446.0 +124.98233 183861.0 +142.99275 722053.0 +156.95422 80792.0 +170.97 1426256.0 +197.98123 240915.0 +198.96501 5415933.0 +230.00722 497851.0 + +SCANNUMBER: 3852 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C21H22NO4Cl +INCHIKEY: QNBTYORWCCMPQP-UHFFFAOYSA-N +SMILES: COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Dimethomorph +RETENTION_TIME: 7.060486 +PRECURSOR_MZ: 388.1316 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 22 +114.05532 468862.0 +125.01571 886745.0 +138.99484 4138370.0 +155.0705 425164.0 +165.05519 15513399.0 +165.06543 350695.0 +195.08057 386226.0 +215.0262 490061.0 +223.07544 702025.0 +227.02576 230514.0 +229.04225 216308.0 +235.07555 241142.0 +238.09914 1323577.0 +242.04929 2449236.0 +243.02142 891584.0 +257.03726 578874.0 +258.04443 3232295.0 +266.0943 358273.0 +270.04492 608851.0 +273.06772 3866006.0 +286.03912 483547.0 +301.06311 4060551.0 + +SCANNUMBER: 1009 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C2H8NO2PS +INCHIKEY: NNKVPIKMPCQWCG-ZCFIWIBFSA-N +SMILES: COP(=O)(SC)N +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Methamidophos +RETENTION_TIME: 1.153307 +PRECURSOR_MZ: 142.0089 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 4 +98.00042 37721.0 +109.98272 71172.0 +112.01607 2867923.0 +127.99321 75837.0 + +SCANNUMBER: 1924 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C7H13O6P +INCHIKEY: GEPDYQSQVLXLEU-UHFFFAOYSA-N +SMILES: COC(=O)C=C(OP(=O)(OC)OC)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Mevinphos +RETENTION_TIME: 2.876307 +PRECURSOR_MZ: 225.0525 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 4 +99.04416 295529.0 +127.01563 1960973.0 +193.02605 1150190.0 +225.05209 101872.0 + +SCANNUMBER: 1246 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C5H12NO4PS +INCHIKEY: PZXOQEXFMJCDPG-UHFFFAOYSA-N +SMILES: CN=C(CSP(=O)(OC)OC)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Omethoate +RETENTION_TIME: 1.33423 +PRECURSOR_MZ: 214.0303 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 5 +104.01654 86844.0 +124.98233 194375.0 +127.01563 4696021.0 +128.97701 47970.0 +142.99275 4310988.0 + +SCANNUMBER: 5447 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C16H20O6P2S3 +INCHIKEY: WWJZWCUNLNYYAU-UHFFFAOYSA-N +SMILES: COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Temephos +RETENTION_TIME: 7.736881 +PRECURSOR_MZ: 466.9978 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 44 +124.98233 218400.0 +125.00596 124192.0 +127.01563 590561.0 +139.02167 79978.0 +139.05467 105470.0 +140.95975 428071.0 +142.99275 7482486.0 +154.99849 619650.0 +157.00861 365474.0 +171.02641 502869.0 +172.03448 151150.0 +183.02695 176056.0 +184.03453 206568.0 +187.02121 240339.0 +199.02151 245544.0 +200.02902 385101.0 +201.03729 198527.0 +211.03268 88063.0 +215.01689 538632.0 +217.03214 259530.0 +218.98798 87371.0 +219.02972 94609.0 +230.99336 108101.0 +232.03233 244260.0 +233.00958 88058.0 +247.02538 224924.0 +248.03291 127038.0 +261.98486 132283.0 +262.99268 185876.0 +264.00052 186556.0 +278.98856 208891.0 +293.00336 81563.0 +293.99384 84250.0 +294.96494 87413.0 +296.99844 481380.0 +298.0065 151600.0 +311.01453 119733.0 +313.01282 181581.0 +327.99893 299098.0 +341.00787 2218540.0 +342.01566 293721.0 +356.03104 227870.0 +357.03922 75786.0 +387.9765 125383.0 + +SCANNUMBER: 1625 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C4H8O4Cl3P +INCHIKEY: NFACJZMKEDPNKN-VKHMYHEASA-N +SMILES: COP(=O)(C(C(Cl)(Cl)Cl)O)OC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Trichlorfon +RETENTION_TIME: 2.242985 +PRECURSOR_MZ: 256.9308 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 4 +93.01007 104589.0 +97.00512 72293.0 +112.99994 32292.0 +127.01563 3150219.0 + +SCANNUMBER: 2002 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C8H18NO4PS2 +INCHIKEY: LESVOLZBIFDZGS-ZETCQYMHSA-N +SMILES: CN=C(C(SCCSP(=O)(OC)OC)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Vamidothion +RETENTION_TIME: 2.914602 +PRECURSOR_MZ: 288.0491 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 3 +118.03215 464396.0 +146.06366 10321336.0 +288.04907 1456244.0 + +SCANNUMBER: 1209 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C7H14N2O4S +INCHIKEY: YRRKLBAKDXSTNC-UHFFFAOYSA-N +SMILES: CN=C(ON=CC(S(=O)(=O)C)(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Aldicarb sulfone +RETENTION_TIME: 1.483623 +PRECURSOR_MZ: 223.075 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 9 +86.06018 763151.0 +106.03234 330646.0 +120.04782 16624.0 +148.03964 11931.0 +148.04301 1170924.0 +166.05334 738329.0 +208.9567 12192.0 +223.06381 99297.0 +223.07454 90546.0 + +SCANNUMBER: 4766 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C20H30N2O5S +INCHIKEY: FYZBOYWSHKHDMT-UHFFFAOYSA-N +SMILES: CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Benfuracarb +RETENTION_TIME: 7.163228 +PRECURSOR_MZ: 411.1956 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 22 +90.03748 30498.0 +102.00096 69259.0 +109.02874 31641.0 +111.08049 29319.0 +112.07591 44046.0 +115.05431 43630.0 +116.07085 30236.0 +125.00558 53990.0 +133.0649 58728.0 +137.05998 23811.0 +143.04921 51685.0 +144.05734 107852.0 +149.04198 61180.0 +153.0369 175741.0 +158.11797 70456.0 +161.06012 99721.0 +162.0676 971826.0 +167.01654 45521.0 +167.05246 131346.0 +171.0114 23364.0 +177.03709 172641.0 +195.04765 2265269.0 + +SCANNUMBER: 1209 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C7H14N2O4S +INCHIKEY: CTJBHIROCMPUKL-HOITVRGQSA-N +SMILES: CN=C(ON=C(C(S(=O)(=O)C)C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Butoxycarboxim +RETENTION_TIME: 1.483623 +PRECURSOR_MZ: 223.075 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 9 +86.06018 763151.0 +106.03234 330646.0 +120.04782 16624.0 +148.03964 11931.0 +148.04301 1170924.0 +166.05334 738329.0 +208.9567 12192.0 +223.06381 99297.0 +223.07454 90546.0 + +SCANNUMBER: 4928 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C18H26N2O5S +INCHIKEY: HAWJXYBZNNRMNO-UHFFFAOYSA-N +SMILES: CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Furathiocarb +RETENTION_TIME: 7.19165 +PRECURSOR_MZ: 383.1642 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 49 +87.02665 170322.0 +90.03748 426298.0 +91.05442 232061.0 +95.04954 175219.0 +97.01102 504855.0 +105.0702 848188.0 +107.04936 404555.0 +107.08593 329012.0 +109.02874 370826.0 +109.0651 289619.0 +111.0808 200502.0 +115.05464 651489.0 +116.06246 367386.0 +117.07032 300497.0 +118.07793 135317.0 +121.06524 216247.0 +122.03665 593314.0 +123.04434 862460.0 +125.00596 4842440.0 +131.04935 572523.0 +133.0649 1461373.0 +134.01871 277355.0 +134.07285 254631.0 +135.08093 991426.0 +137.05998 186090.0 +139.02167 356706.0 +139.05775 475631.0 +143.04967 427124.0 +144.05734 1163702.0 +145.0649 273080.0 +146.07314 822073.0 +147.04451 460929.0 +147.08089 234097.0 +149.00584 154496.0 +149.04247 1446405.0 +149.06004 3536863.0 +153.00082 192002.0 +153.0374 1282857.0 +161.06012 1492726.0 +162.0676 9461931.0 +163.07562 216378.0 +164.08348 6924294.0 +165.09103 228313.0 +167.01654 354658.0 +167.05304 10929155.0 +171.0114 128914.0 +177.03709 3978125.0 +180.02414 213051.0 +195.04765 11849349.0 + +SCANNUMBER: 3333 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C10H11N3OS +INCHIKEY: RRVIAQKBTUQODI-UHFFFAOYSA-N +SMILES: CN=C(N(c1nc2c(s1)cccc2)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Methabenzthiazuron +RETENTION_TIME: 6.711947 +PRECURSOR_MZ: 222.0702 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 8 +92.0498 456372.0 +109.01102 367319.0 +123.01394 375280.0 +124.02193 2568680.0 +132.06825 123566.0 +150.02492 9399192.0 +163.03316 152108.0 +165.04836 9598566.0 + +SCANNUMBER: 1984 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C9H16N4OS +INCHIKEY: HBPDKDSFLXWOAE-UHFFFAOYSA-N +SMILES: CN=C(N(c1nnc(s1)C(C)(C)C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Tebuthiuron +RETENTION_TIME: 4.241355 +PRECURSOR_MZ: 229.1121 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 9 +88.0219 230604.0 +89.01719 2030070.0 +101.04233 435137.0 +116.0279 20609154.0 +141.04826 319289.0 +142.04346 1851694.0 +156.05936 1133851.0 +157.06721 6762498.0 +172.09081 12592908.0 + +SCANNUMBER: 2185 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C9H8N4OS +INCHIKEY: HFCYZXMHUIHAQI-UHFFFAOYSA-N +SMILES: OC(=Nc1ccccc1)Nc1cnns1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Thidiazuron +RETENTION_TIME: 4.909884 +PRECURSOR_MZ: 221.0497 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 7 +92.04957 154355.0 +94.0652 188105.0 +95.04929 172328.0 +102.0123 2547264.0 +105.04477 127605.0 +120.04464 76344.0 +127.99126 615346.0 + +SCANNUMBER: 2307 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C11H15NO2S +INCHIKEY: HEZNVIYQEUHLNI-UHFFFAOYSA-N +SMILES: CCSCc1ccccc1OC(=NC)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Ethiofencarb +RETENTION_TIME: 5.074083 +PRECURSOR_MZ: 226.09 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 6 +95.04929 42106.0 +105.04477 32913.0 +107.04936 243964.0 +120.08101 4266.0 +134.0966 5759.0 +147.93529 2678.0 + +SCANNUMBER: 2724 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C11H15NO2S +INCHIKEY: YFBPRJGDJKVWAH-UHFFFAOYSA-N +SMILES: CN=C(Oc1cc(C)c(c(c1)C)SC)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Methiocarb +RETENTION_TIME: 6.352629 +PRECURSOR_MZ: 226.0899 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 4 +121.06488 799606.0 +122.07284 96691.0 +169.06853 4882474.0 +226.08951 145633.0 + +SCANNUMBER: 1753 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H15NO3 +INCHIKEY: DUEPRVBVGDRKAG-UHFFFAOYSA-N +SMILES: CN=C(Oc1cccc2c1OC(C2)(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Carbofuran +RETENTION_TIME: 4.14677 +PRECURSOR_MZ: 222.1128 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 10 +91.05442 804154.0 +95.04929 737907.0 +105.03379 225770.0 +105.04506 153330.0 +111.04436 105844.0 +119.04944 164758.0 +119.0857 227890.0 +123.04434 10121862.0 +137.05997 448261.0 +147.08089 104307.0 + +SCANNUMBER: 4866 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C15H15N2O2Cl +INCHIKEY: IVUXTESCPZUGJC-UHFFFAOYSA-N +SMILES: Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Chloroxuron +RETENTION_TIME: 6.824893 +PRECURSOR_MZ: 291.09 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 34 +94.04169 27706.0 +98.99973 58512.0 +106.06546 243512.0 +118.06519 562204.0 +119.07315 45536.0 +120.081 78773.0 +126.99488 83528.0 +128.06239 310868.0 +129.01042 87060.0 +139.00583 288886.0 +145.0649 99810.0 +146.06033 24021.0 +147.06796 35662.0 +149.01559 36207.0 +152.00261 21619.0 +154.06534 101982.0 +155.06065 198243.0 +155.07309 108829.0 +163.03091 1196885.0 +163.08679 138657.0 +164.09476 19883.0 +168.05711 61850.0 +173.50755 33783.0 +175.03131 42262.0 +182.05989 34322.0 +183.06813 160230.0 +190.04181 279261.0 +191.02574 49125.0 +211.06313 28451.0 +218.03699 1977628.0 +219.04449 20961.0 +233.15379 75598.0 +246.03224 40845.0 +249.18484 96150.0 + +SCANNUMBER: 2586 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C10H13N2OCl +INCHIKEY: JXCGFZXSOMJFOA-UHFFFAOYSA-N +SMILES: OC(=Nc1ccc(c(c1)Cl)C)N(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Chlortoluron +RETENTION_TIME: 5.193264 +PRECURSOR_MZ: 213.0795 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 14 +89.03883 57032.0 +95.04929 125786.0 +96.04461 17062.0 +98.99973 31149.0 +104.04956 355337.0 +105.04477 72262.0 +105.05748 49060.0 +113.01541 282031.0 +125.01533 380427.0 +132.04463 44913.0 +133.05254 86668.0 +140.02612 1662428.0 +153.02165 91587.0 +168.02145 83345.0 + +SCANNUMBER: 2273 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C11H22N2O +INCHIKEY: DQZCVNGCTZLGAQ-UHFFFAOYSA-N +SMILES: CN(C(=NC1CCCCCCC1)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Cycluron +RETENTION_TIME: 5.00998 +PRECURSOR_MZ: 199.1809 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 4 +89.07108 1303776.0 +111.11694 18709.0 +147.92079 14411.0 +147.93768 15209.0 + +SCANNUMBER: 3582 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H21NO4 +INCHIKEY: LNJNFVJKDJYTEU-UHFFFAOYSA-N +SMILES: CCOc1cc(ccc1OCC)N=C(OC(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Diethofencarb +RETENTION_TIME: 6.124817 +PRECURSOR_MZ: 268.1547 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 7 +152.07103 98482.0 +180.06563 117586.0 +180.10194 441784.0 +198.0762 507187.0 +208.09682 172166.0 +226.10776 6612320.0 +268.15411 115526.0 + +SCANNUMBER: 5619 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H9N2O2ClF2 +INCHIKEY: QQQYTWIFVNKMRW-UHFFFAOYSA-N +SMILES: O=C(Nc1ccc(cc1)Cl)N=C(c1c(F)cccc1F)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Diflubenzuron +RETENTION_TIME: 6.959446 +PRECURSOR_MZ: 311.0396 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 3 +141.01498 340685.0 +158.04167 9035608.0 +311.03952 2283440.0 + +SCANNUMBER: 3192 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C9H10N2OCl2 +INCHIKEY: XMTQQYYKAHVGBJ-UHFFFAOYSA-N +SMILES: OC(=Nc1ccc(c(c1)Cl)Cl)N(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Diuron +RETENTION_TIME: 5.711479 +PRECURSOR_MZ: 233.0248 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 8 +123.99487 30141.0 +125.00295 82231.0 +132.96072 233186.0 +151.03258 25890.0 +152.99777 66942.0 +159.97182 940217.0 +172.96721 73012.0 +187.96654 38425.0 + +SCANNUMBER: 1320 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C11H13NO4 +INCHIKEY: SDKQRNRRDYRQKY-UHFFFAOYSA-N +SMILES: CN=C(Oc1ccccc1C1OCCO1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Dioxacarb +RETENTION_TIME: 2.808769 +PRECURSOR_MZ: 224.092 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 6 +95.04929 26554.0 +123.04434 805609.0 +162.05486 264649.0 +167.07042 1519113.0 +208.95668 21966.0 +224.12801 18664.0 + +SCANNUMBER: 1667 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C11H13NO4 +INCHIKEY: XEGGRYVFLWGFHI-UHFFFAOYSA-N +SMILES: CN=C(Oc1cccc2c1OC(O2)(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Bendiocarb +RETENTION_TIME: 4.036841 +PRECURSOR_MZ: 224.092 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 4 +109.02843 576717.0 +167.07042 2075283.0 +224.092 50305.0 +224.12801 22894.0 + +SCANNUMBER: 2735 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H17NO2 +INCHIKEY: DIRFUJHNVNOBMY-VIFPVBQESA-N +SMILES: CCC(c1ccccc1OC(=NC)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Fenobucarb +RETENTION_TIME: 5.279047 +PRECURSOR_MZ: 208.1339 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 5 +95.04929 2304002.0 +151.1118 339052.0 +152.07103 1283617.0 +208.13309 261671.0 +208.15242 67196.0 + +SCANNUMBER: 7794 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C21H11N2O3ClF6 +INCHIKEY: RYLHNOVXKPXDIP-UHFFFAOYSA-N +SMILES: OC(=Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)N=C(c1c(F)cccc1F)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Flufenoxuron +RETENTION_TIME: 7.258582 +PRECURSOR_MZ: 489.044 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 9 +140.03102 198040.0 +141.01498 8731300.0 +141.02489 125031.0 +158.04167 5469943.0 +306.03055 226666.0 +326.76685 460767.0 +328.76389 301405.0 +407.68225 401379.0 +409.68002 103253.0 + +SCANNUMBER: 1879 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C10H11N2OF3 +INCHIKEY: RZILCCPWPBTYDO-UHFFFAOYSA-N +SMILES: OC(=Nc1cccc(c1)C(F)(F)F)N(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Fluometuron +RETENTION_TIME: 4.295248 +PRECURSOR_MZ: 233.0903 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 14 +133.02617 72647.0 +140.03056 412576.0 +141.02579 30382.0 +145.02599 1001995.0 +148.03093 43335.0 +160.03375 16242.0 +160.037 1435798.0 +163.0365 19807.0 +168.02554 576288.0 +173.03194 272722.0 +173.50755 34131.0 +178.04784 113811.0 +188.03226 109696.0 +192.06305 82452.0 + +SCANNUMBER: 3521 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H10N3OCl +INCHIKEY: GPXLRLUVLMHHIK-UHFFFAOYSA-N +SMILES: OC(=Nc1ccccc1)Nc1ccnc(c1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Forchlorfenuron +RETENTION_TIME: 6.068144 +PRECURSOR_MZ: 248.0593 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 6 +93.04498 1144138.0 +94.06544 222850.0 +111.05567 15214406.0 +129.02182 20609304.0 +137.03458 1954463.0 +155.00107 2962225.0 + +SCANNUMBER: 1109 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H15NO4 +INCHIKEY: RHSUJRQZTQNSLL-JTQLQIEISA-N +SMILES: CN=C(Oc1cccc2c1OC(C2O)(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: 3-Hydroxycarbofuran +RETENTION_TIME: 2.534817 +PRECURSOR_MZ: 238.1075 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 7 +135.08051 61121.0 +163.07562 1270756.0 +181.08611 3459316.0 +207.06541 67306.0 +208.95668 38515.0 +220.09669 446913.0 +238.10802 398788.0 + +SCANNUMBER: 7519 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C22H17N3O7ClF3 +INCHIKEY: VBCVPMMZEGZULK-NRFANRHFSA-N +SMILES: COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Indoxacarb +RETENTION_TIME: 7.23968 +PRECURSOR_MZ: 528.0795 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 38 +104.04956 303700.0 +127.04175 99545.0 +128.06201 117126.0 +132.04463 290691.0 +134.0237 264912.0 +137.0152 94534.0 +142.06526 75186.0 +149.01559 214826.0 +150.0106 1405054.0 +155.06065 232073.0 +160.05058 254333.0 +162.01057 1521152.0 +163.01862 86648.0 +163.03091 132653.0 +164.02652 208730.0 +165.03412 90438.0 +167.0258 357529.0 +168.02145 1690027.0 +174.99464 101678.0 +177.01054 92638.0 +177.03394 231314.0 +179.02611 358184.0 +180.02089 413839.0 +182.03682 119810.0 +189.02151 643960.0 +190.00526 1446936.0 +190.04744 486518.0 +194.03688 93119.0 +195.02061 551503.0 +203.01863 7362278.0 +204.00897 308332.0 +207.02065 269934.0 +208.01628 221573.0 +215.04312 81774.0 +217.01668 489943.0 +218.04218 536326.0 +219.03232 457473.0 +223.01553 87858.0 + +SCANNUMBER: 3798 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C18H28N2O3 +INCHIKEY: NWUWYYSKZYIQAE-WMCAAGNKSA-N +SMILES: CC(OC(=NC(C(=NC(c1ccc(cc1)C)C)O)C(C)C)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Iprovalicarb +RETENTION_TIME: 6.291288 +PRECURSOR_MZ: 321.218 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 9 +116.07085 2061421.0 +117.10262 213026.0 +119.0857 8088768.0 +144.06569 976637.0 +158.11795 349762.0 +161.09248 110448.0 +186.11298 1809182.0 +203.13902 3619220.0 +321.21719 658523.0 + +SCANNUMBER: 2221 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H18N2O +INCHIKEY: PUIYMUZLKQOUOZ-UHFFFAOYSA-N +SMILES: O=C(N(C)C)Nc1ccc(cc1)C(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Isoproturon +RETENTION_TIME: 4.953308 +PRECURSOR_MZ: 207.1494 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 27 +91.05442 804905.0 +92.04957 254047.0 +93.0575 33128.0 +93.07003 116103.0 +94.06519 63492.0 +95.04929 164116.0 +103.05439 51947.0 +104.0621 43995.0 +105.04477 78368.0 +105.06991 101627.0 +106.06517 86652.0 +107.08415 19657.0 +107.08563 575392.0 +108.08108 26529.0 +109.0651 34575.0 +115.05431 109513.0 +117.06998 312366.0 +118.06519 123299.0 +119.0606 36796.0 +119.07315 606574.0 +120.04464 242145.0 +132.08089 72884.0 +134.0966 1730390.0 +137.09615 58215.0 +147.0919 129941.0 +162.09142 42617.0 +165.10242 74899.0 + +SCANNUMBER: 3991 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C9H10N2O2Cl2 +INCHIKEY: XKJMBINCVNINCA-UHFFFAOYSA-N +SMILES: CON(C(=Nc1ccc(c(c1)Cl)Cl)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Linuron +RETENTION_TIME: 6.428301 +PRECURSOR_MZ: 249.0202 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 17 +123.99524 160993.0 +125.00295 934482.0 +126.01085 53171.0 +127.0187 34132.0 +132.96072 2098030.0 +133.96875 42332.0 +142.00574 58394.0 +153.02165 907640.0 +154.02942 31975.0 +159.97182 1453641.0 +160.97951 1564652.0 +165.02161 76894.0 +167.0009 34764.0 +173.98759 32777.0 +181.0168 457538.0 +182.02429 570846.0 +216.99352 182540.0 + +SCANNUMBER: 2948 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C9H11N2O2Br +INCHIKEY: WLFDQEVORAMCIM-UHFFFAOYSA-N +SMILES: CON(C(=O)Nc1ccc(cc1)Br)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Metobromuron +RETENTION_TIME: 5.555997 +PRECURSOR_MZ: 259.0081 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 15 +90.03403 60649.0 +91.04183 2389714.0 +92.04957 214805.0 +93.0575 47461.0 +110.06014 105724.0 +119.0606 1438162.0 +120.06829 52547.0 +131.06062 84354.0 +142.94916 1281698.0 +147.05553 745419.0 +148.06332 717928.0 +169.95995 3654354.0 +170.96819 2866842.0 +183.97557 70285.0 +226.98169 352678.0 + +SCANNUMBER: 2345 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C9H11N2O2Cl +INCHIKEY: LKJPSUCKSLORMF-UHFFFAOYSA-N +SMILES: CON(C(=O)Nc1ccc(cc1)Cl)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Monolinuron +RETENTION_TIME: 5.086284 +PRECURSOR_MZ: 215.0587 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 16 +90.03403 245033.0 +91.04183 266487.0 +92.0498 149734.0 +93.0575 65470.0 +98.99973 5081895.0 +100.00744 171810.0 +119.0606 1725493.0 +120.06829 76212.0 +126.01085 4292995.0 +127.01831 4179362.0 +131.06062 91755.0 +140.02657 95768.0 +141.02174 52283.0 +147.05553 873918.0 +148.06332 1071865.0 +183.03224 448058.0 + +SCANNUMBER: 6056 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C17H19NO4 +INCHIKEY: HJUFTIJOISQSKQ-UHFFFAOYSA-N +SMILES: CCOC(=NCCOc1ccc(cc1)Oc1ccccc1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Fenoxycarb +RETENTION_TIME: 7.007411 +PRECURSOR_MZ: 302.1392 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 4 +88.03963 3398675.0 +116.07085 7870537.0 +256.09756 3714539.0 +302.13986 4154405.0 + +SCANNUMBER: 1173 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C9H12N2O +INCHIKEY: XXOYNJXVWVNOOJ-UHFFFAOYSA-N +SMILES: CN(C(=Nc1ccccc1)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Fenuron +RETENTION_TIME: 2.603287 +PRECURSOR_MZ: 165.1026 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 8 +90.94795 13666.0 +92.04957 465012.0 +93.0575 10288.0 +95.0478 10698.0 +95.04929 620773.0 +104.96333 7099.0 +105.04477 391134.0 +120.04464 89335.0 + +SCANNUMBER: 2001 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C11H15NO2 +INCHIKEY: QBSJMKIUCUGGNG-UHFFFAOYSA-N +SMILES: CN=C(Oc1ccccc1C(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Isoprocarb +RETENTION_TIME: 4.552796 +PRECURSOR_MZ: 194.1181 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 4 +95.04929 1741248.0 +137.09615 1255669.0 +152.07103 658146.0 +194.11743 393850.0 + +SCANNUMBER: 8910 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C19H18N3O4Cl +INCHIKEY: HZRSNVGNWUDEFX-UHFFFAOYSA-N +SMILES: COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Pyraclostrobin +RETENTION_TIME: 7.421628 +PRECURSOR_MZ: 388.107 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 11 +162.0554 983545.0 +163.06332 1950324.0 +164.07108 4818863.0 +194.08186 23217608.0 +296.05423 282175.0 +296.05969 5986147.0 +324.05402 1024635.0 +356.07611 701579.0 +356.08151 2958382.0 +357.08807 317478.0 +388.10776 6476718.0 + +SCANNUMBER: 3358 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H20N2O +INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N +SMILES: CC1CCCCC1NC(=Nc1ccccc1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Siduron_1 +RETENTION_TIME: 5.922128 +PRECURSOR_MZ: 233.1652 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 8 +92.0498 933541.0 +93.0575 170423.0 +94.06544 14211722.0 +95.04929 2073643.0 +97.10134 599721.0 +105.04506 1075144.0 +120.04464 1602718.0 +137.07117 1760320.0 + +SCANNUMBER: 3451 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H20N2O +INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N +SMILES: CC1CCCCC1NC(=Nc1ccccc1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Siduron_2 +RETENTION_TIME: 6.048454 +PRECURSOR_MZ: 233.1654 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 8 +92.04957 227079.0 +93.0575 48287.0 +94.06519 3308508.0 +95.04929 491391.0 +97.10134 147324.0 +105.04477 331107.0 +120.04464 414038.0 +137.07117 494688.0 + +SCANNUMBER: 6489 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H16NOClS +INCHIKEY: QHTQREMOGMZHJV-UHFFFAOYSA-N +SMILES: CCN(C(=O)SCc1ccc(cc1)Cl)CC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Thiobencarb +RETENTION_TIME: 7.094566 +PRECURSOR_MZ: 258.0717 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 3 +89.03883 1114558.0 +98.99973 585236.0 +125.01533 28327212.0 + +SCANNUMBER: 5946 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C15H10N2O3ClF3 +INCHIKEY: XAIPTRIXGHTTNT-UHFFFAOYSA-N +SMILES: O=C(N=C(c1ccccc1Cl)O)Nc1ccc(cc1)OC(F)(F)F +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Triflumuron +RETENTION_TIME: 6.978649 +PRECURSOR_MZ: 359.0412 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 7 +113.01541 658622.0 +129.01042 138249.0 +138.011 140957.0 +138.99484 9851099.0 +139.00452 474854.0 +156.02116 3353307.0 +178.04784 200379.0 + +SCANNUMBER: 3629 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C10H13NO2 +INCHIKEY: VXPLXMJHHKHSOA-UHFFFAOYSA-N +SMILES: CC(OC(=Nc1ccccc1)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Propham +RETENTION_TIME: 6.134321 +PRECURSOR_MZ: 180.1022 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 13 +91.05442 8291.0 +93.0575 2806.0 +95.04929 8647.0 +96.04461 67785.0 +97.02845 206258.0 +105.0335 4841.0 +105.04477 6538.0 +106.02882 185730.0 +109.02843 2611.0 +117.0574 2236.0 +124.03935 187312.0 +134.0237 14609.0 +152.0343 3135.0 + +SCANNUMBER: 1562 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C11H15NO3 +INCHIKEY: ISRUGXGCCGIOQO-UHFFFAOYSA-N +SMILES: CN=C(Oc1ccccc1OC(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Propoxur +RETENTION_TIME: 3.894733 +PRECURSOR_MZ: 210.1129 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 6 +93.03366 11976.0 +111.04436 1112660.0 +153.09126 254920.0 +168.06589 785437.0 +199.97662 26875.0 +210.11256 38244.0 + +SCANNUMBER: 4942 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H16N2OCl2 +INCHIKEY: CCGPUGMWYLICGL-UHFFFAOYSA-N +SMILES: CCCCN(C(=Nc1ccc(c(c1)Cl)Cl)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Neburon +RETENTION_TIME: 6.834164 +PRECURSOR_MZ: 275.0721 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 12 +88.11217 614563.0 +114.09161 31817.0 +123.99487 30163.0 +125.00258 66386.0 +127.01831 315476.0 +132.96072 198326.0 +152.99777 149347.0 +159.97182 1502459.0 +161.98734 127589.0 +172.9666 45053.0 +173.50816 20256.0 +187.96652 106090.0 + +SCANNUMBER: 1410 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C11H18N4O2 +INCHIKEY: YFGYUFNIOHWBOB-UHFFFAOYSA-N +SMILES: CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Pirimicarb +RETENTION_TIME: 2.886323 +PRECURSOR_MZ: 239.1508 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 16 +85.07622 1062158.0 +94.05271 17085.0 +109.07641 1234692.0 +123.0557 18419.0 +124.06345 155955.0 +137.07117 726268.0 +138.0789 659866.0 +139.08681 37108.0 +150.10287 446134.0 +152.08211 433568.0 +166.09756 38582.0 +167.10577 250650.0 +168.11327 14402.0 +180.11363 53047.0 +182.12914 1046026.0 +195.16029 68565.0 + +SCANNUMBER: 3089 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H17NO2 +INCHIKEY: DTAPQAJKAFRNJB-UHFFFAOYSA-N +SMILES: CN=C(Oc1cc(C)cc(c1)C(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Promecarb +RETENTION_TIME: 5.65392 +PRECURSOR_MZ: 208.1339 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 3 +109.0651 1911986.0 +151.1118 3833728.0 +208.13309 173991.0 + +SCANNUMBER: 2984 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C9H17N5S +INCHIKEY: RQVYBGPQFYCBGX-UHFFFAOYSA-N +SMILES: CCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Ametryn +RETENTION_TIME: 4.38309 +PRECURSOR_MZ: 228.1282 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 15 +85.05116 494786.0 +91.03273 2410460.0 +96.05421 57071.0 +96.05572 4102907.0 +102.03746 125646.0 +110.04619 527391.0 +113.08218 433234.0 +116.0279 3479269.0 +138.07761 1659836.0 +140.09331 43027.0 +144.05919 1428619.0 +158.04967 1355067.0 +184.06534 61690.0 +186.08095 4152044.0 +228.12772 94575.0 + +SCANNUMBER: 7002 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C22H17N3O5 +INCHIKEY: WFDXOXNFNRHQEC-UHFFFAOYSA-N +SMILES: COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Azoxystrobin +RETENTION_TIME: 6.9269 +PRECURSOR_MZ: 404.1249 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 46 +120.04499 298934.0 +129.04543 475852.0 +130.0406 263606.0 +133.05293 386291.0 +134.06076 1413032.0 +141.04556 164042.0 +143.06114 793237.0 +145.02927 438571.0 +145.0527 469026.0 +155.06116 174099.0 +156.04523 1265874.0 +169.04019 657911.0 +170.04799 171763.0 +171.03239 360415.0 +171.05582 571918.0 +172.03992 1796369.0 +173.04782 282353.0 +177.05542 349400.0 +182.04868 292236.0 +182.0724 305597.0 +183.05617 4029271.0 +199.05089 723420.0 +200.03506 1025293.0 +201.04263 1807636.0 +201.06636 510108.0 +210.04311 1974682.0 +210.0668 342264.0 +211.05078 355209.0 +216.06657 1168439.0 +246.07988 182890.0 +272.0834 1282380.0 +273.06769 795436.0 +273.0907 1168355.0 +274.07443 221912.0 +275.08304 260482.0 +287.08322 453884.0 +288.06744 172169.0 +300.07855 1244681.0 +301.08551 3241347.0 +312.07855 219216.0 +315.10245 205186.0 +316.10916 292099.0 +328.07382 3766201.0 +329.08087 15964814.0 +344.10461 2718360.0 +372.10004 167044.0 + +SCANNUMBER: 7850 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C20H23NO3 +INCHIKEY: CJPQIRJHIZUAQP-INIZCTEOSA-N +SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Benalaxyl +RETENTION_TIME: 7.079875 +PRECURSOR_MZ: 326.1756 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 8 +91.05441 11560916.0 +105.0702 367839.0 +106.06546 647312.0 +120.081 385637.0 +121.08883 11501126.0 +122.09673 517871.0 +133.08878 546024.0 +148.11217 23207426.0 + +SCANNUMBER: 6328 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C18H12N2OCl2 +INCHIKEY: WYEMLYFITZORAB-UHFFFAOYSA-N +SMILES: Clc1ccc(cc1)c1ccccc1N=C(c1cccnc1Cl)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Boscalid +RETENTION_TIME: 6.811709 +PRECURSOR_MZ: 343.0408 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 27 +96.04461 588528.0 +111.99506 131288.0 +112.03961 562594.0 +114.01087 183518.0 +130.00558 256565.0 +139.99011 1220289.0 +152.06248 66998.0 +216.08105 60699.0 +227.07349 93814.0 +228.08148 96430.0 +229.08876 93365.0 +230.03716 77307.0 +238.04195 58994.0 +242.08464 181011.0 +243.09259 680474.0 +244.09969 317520.0 +253.07672 424600.0 +254.08458 657164.0 +264.05807 118437.0 +270.07944 187992.0 +271.08762 5868577.0 +272.09424 5476461.0 +279.0686 68522.0 +289.05276 1245064.0 +305.04871 107573.0 +306.05643 72921.0 +307.06335 2958245.0 + +SCANNUMBER: 2756 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H16N2O3 +INCHIKEY: AMRQXHFXNZFDCH-VIFPVBQESA-N +SMILES: CCN=C(C(OC(=Nc1ccccc1)O)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Carbetamide +RETENTION_TIME: 3.923062 +PRECURSOR_MZ: 237.1238 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 12 +85.07622 86855.0 +100.07591 86451.0 +118.08654 1614784.0 +120.04464 757563.0 +126.01047 99599.0 +138.05496 54640.0 +144.06567 88684.0 +164.0705 45687.0 +192.0659 2143350.0 +237.07993 102575.0 +237.09068 314588.0 +237.12401 187935.0 + +SCANNUMBER: 6914 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C15H14N3O3Cl2F3 +INCHIKEY: MLKCGVHIFJBRCD-JTQLQIEISA-N +SMILES: CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Carfentrazone ethyl +RETENTION_TIME: 6.898515 +PRECURSOR_MZ: 412.045 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 75 +87.03558 102938.0 +92.03108 108928.0 +140.99028 93612.0 +168.00159 290200.0 +168.98535 256214.0 +169.00954 280404.0 +169.99326 139258.0 +176.0387 59605.0 +176.96758 2472383.0 +183.0123 267100.0 +183.99632 81664.0 +186.01216 91455.0 +194.98845 136592.0 +195.99637 326492.0 +197.00471 52605.0 +201.9623 154634.0 +203.97847 447264.0 +204.96245 1832179.0 +206.02895 92544.0 +207.03662 171674.0 +209.02803 384802.0 +209.99982 113563.0 +211.00719 472507.0 +212.01517 66934.0 +213.00288 312895.0 +214.01096 51013.0 +215.02534 55407.0 +220.9915 95557.0 +221.97609 58129.0 +222.00006 181469.0 +223.00748 74723.0 +223.9912 1241221.0 +226.03568 99992.0 +227.98999 56867.0 +228.9734 154659.0 +228.99759 849754.0 +229.9576 291454.0 +230.96507 364210.0 +231.97353 309882.0 +232.98094 634253.0 +233.00957 190835.0 +233.99303 64478.0 +236.01566 50291.0 +239.00291 79639.0 +240.99757 4112806.0 +242.00581 1279056.0 +246.98367 100821.0 +248.98016 83634.0 +248.9865 48588.0 +249.9944 112801.0 +251.02658 84213.0 +252.03403 720952.0 +256.96869 464576.0 +257.95212 120792.0 +258.96021 600062.0 +261.00433 486923.0 +268.00449 56951.0 +268.99277 70677.0 +270.00082 107703.0 +270.98462 439596.0 +274.97897 367619.0 +276.97476 4577284.0 +280.02945 127558.0 +282.0246 396042.0 +284.96323 117220.0 +288.01102 1894072.0 +290.03122 319337.0 +298.97946 85527.0 +302.03137 2921622.0 +303.0383 181158.0 +316.00662 372285.0 +318.00153 484008.0 +320.04153 58056.0 +338.00775 410316.0 +345.99677 2618042.0 + +SCANNUMBER: 5260 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C18H14N5O2BrCl2 +INCHIKEY: PSOVNZZNOMJUBI-UHFFFAOYSA-N +SMILES: CN=C(c1cc(C)cc(c1N=C(c1cc(nn1c1ncccc1Cl)Br)O)Cl)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Chlorantraniliprole +RETENTION_TIME: 6.589343 +PRECURSOR_MZ: 481.9785 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 4 +283.92297 5735542.0 +450.93774 4907420.0 +463.96796 71876.0 +481.97949 1501231.0 + +SCANNUMBER: 9818 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H8N4Cl2 +INCHIKEY: UXADOQPNKNTIHB-UHFFFAOYSA-N +SMILES: Clc1ccccc1c1nnc(nn1)c1ccccc1Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Clofentezine +RETENTION_TIME: 7.397017 +PRECURSOR_MZ: 303.0207 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 5 +92.0498 44376.0 +102.03414 382179.0 +120.04463 495630.0 +130.04021 2783936.0 +138.01057 2494447.0 + +SCANNUMBER: 5584 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H15N3 +INCHIKEY: HAORKNGNJCEJBX-UHFFFAOYSA-N +SMILES: Cc1nc(Nc2ccccc2)nc(c1)C1CC1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Cyprodinil +RETENTION_TIME: 6.669806 +PRECURSOR_MZ: 226.1346 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 68 +89.03882 250501.0 +91.05441 2917894.0 +92.0498 1832571.0 +92.06236 327913.0 +93.0575 7935048.0 +94.06544 551055.0 +95.04928 1106686.0 +104.04984 578815.0 +105.04505 751939.0 +106.06546 3348979.0 +107.07314 366893.0 +108.06842 996581.0 +108.08108 5293585.0 +109.0761 435067.0 +110.06014 373109.0 +115.0543 340655.0 +116.0497 1136768.0 +117.0574 936588.0 +118.05279 3491518.0 +118.06519 1243941.0 +119.06059 3591314.0 +123.09197 364628.0 +124.07606 563904.0 +130.06528 192669.0 +131.06062 1377516.0 +132.06825 1932161.0 +133.07642 3211678.0 +134.06033 753709.0 +142.06525 584454.0 +143.06068 1778669.0 +143.07307 279220.0 +144.05594 191195.0 +144.08099 2104332.0 +145.07616 882365.0 +149.07127 251299.0 +156.06825 169085.0 +157.0762 329957.0 +158.0838 181590.0 +159.09198 963940.0 +165.06998 303199.0 +167.06058 287846.0 +167.07332 1087973.0 +168.06824 523675.0 +168.08109 896186.0 +169.07619 575896.0 +170.0843 204211.0 +171.09184 238779.0 +181.07629 410526.0 +182.08427 540213.0 +182.09682 243307.0 +183.07944 619682.0 +183.09206 583441.0 +184.08746 1461784.0 +185.10789 904319.0 +191.07323 180652.0 +193.07642 1237200.0 +194.08405 2240403.0 +196.08698 270421.0 +197.09528 430359.0 +198.10313 664506.0 +199.11044 212040.0 +207.0918 1191559.0 +208.10004 666594.0 +209.10754 1644491.0 +210.10275 4134248.0 +211.11086 699261.0 +224.1181 912227.0 +226.13422 16374867.0 + +SCANNUMBER: 614 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C6H10N6 +INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N +SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Cyromazine_1 +RETENTION_TIME: 0.7250975 +PRECURSOR_MZ: 167.1043 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 9 +85.05116 569181.0 +108.05576 364390.0 +110.0462 49797.0 +125.08251 178192.0 +127.07288 24861.0 +139.07271 33973.0 +150.0777 7345.0 +151.07292 35146.0 +167.10403 54669.0 + +SCANNUMBER: 946 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C6H10N6 +INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N +SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Cyromazine_2 +RETENTION_TIME: 1.057777 +PRECURSOR_MZ: 167.1043 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 12 +85.05095 323769.0 +100.08693 5287.0 +108.05576 223896.0 +110.0462 30873.0 +112.06189 4105.0 +125.08213 95867.0 +127.07288 11228.0 +139.07271 22781.0 +150.0777 3986.0 +151.07292 16833.0 +155.01868 3272.0 +167.10403 33800.0 + +SCANNUMBER: 7508 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C19H22N2O3 +INCHIKEY: WXUZAHCNPWONDH-UHFFFAOYSA-N +SMILES: CON=C(c1ccccc1COc1cc(C)ccc1C)C(=NC)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Dimoxystrobin +RETENTION_TIME: 7.042906 +PRECURSOR_MZ: 327.1716 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 25 +89.03882 267042.0 +91.05465 1177860.0 +92.05786 587003.0 +106.06546 63219.0 +116.0497 4287725.0 +117.0574 207058.0 +118.06553 62777.0 +121.06523 72575.0 +121.08883 992075.0 +122.09238 613096.0 +134.06033 559976.0 +135.08092 79495.0 +148.07639 58182.0 +148.11266 1671042.0 +149.10986 53924.0 +149.11572 1649040.0 +178.0778 129475.0 +180.08119 207313.0 +193.10162 104706.0 +194.09711 110382.0 +195.10469 223024.0 +221.09647 105352.0 +222.09152 46935.0 +222.10396 66419.0 +223.09956 719508.0 + +SCANNUMBER: 11226 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C20H22N2O +INCHIKEY: DMYHGDXADUDKCQ-UHFFFAOYSA-N +SMILES: CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Fenazaquin +RETENTION_TIME: 7.977267 +PRECURSOR_MZ: 307.1813 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 14 +91.05441 199112.0 +103.05439 73599.0 +104.04984 64148.0 +105.0702 917430.0 +117.06997 181158.0 +119.0857 712865.0 +121.10135 76811.0 +130.02905 143777.0 +131.08598 2116571.0 +133.10155 485868.0 +145.10149 85536.0 +146.10915 4833104.0 +147.05551 4215618.0 +161.13255 3701806.0 + +SCANNUMBER: 5614 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H17NO2Cl2 +INCHIKEY: VDLGAVXLJYLFDH-UHFFFAOYSA-N +SMILES: OC(=Nc1ccc(c(c1Cl)Cl)O)C1(C)CCCCC1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Fenhexamid +RETENTION_TIME: 6.679342 +PRECURSOR_MZ: 302.0717 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 6 +95.01299 111399.0 +97.10134 4001007.0 +142.00574 470488.0 +143.0134 1124724.0 +177.98218 162637.0 +302.0708 49250.0 + +SCANNUMBER: 10879 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C24H27N3O4 +INCHIKEY: YYJNOYZRYGDPNH-UHFFFAOYSA-N +SMILES: Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Fenpyroximate +RETENTION_TIME: 7.825895 +PRECURSOR_MZ: 422.2081 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 90 +91.04206 117996.0 +91.05465 106024.0 +92.0498 87696.0 +93.05774 260654.0 +94.04169 108699.0 +95.04953 62385.0 +95.06073 350683.0 +96.06861 923552.0 +104.04984 232471.0 +106.06546 218843.0 +107.02439 77423.0 +107.04966 430579.0 +109.04004 148437.0 +110.0716 266167.0 +111.05566 267693.0 +112.06348 143921.0 +113.07121 165810.0 +117.05774 475621.0 +118.06553 207059.0 +121.0638 98676.0 +121.07632 211577.0 +122.07175 1015735.0 +123.05569 588803.0 +124.05084 136544.0 +129.05762 234973.0 +130.06567 646047.0 +131.06102 64470.0 +131.07352 162979.0 +132.04504 124496.0 +132.06866 204911.0 +135.04469 1656891.0 +136.05099 82782.0 +137.05911 95506.0 +138.06671 5569473.0 +139.0507 103856.0 +141.05769 86459.0 +142.05298 63910.0 +142.0657 196862.0 +143.06068 233150.0 +143.07355 214610.0 +144.0448 925002.0 +144.06847 64229.0 +144.08099 258802.0 +145.0527 116335.0 +145.06537 86828.0 +145.07661 796518.0 +146.06033 143788.0 +146.08401 227348.0 +155.04976 327910.0 +155.06065 279544.0 +156.06877 75745.0 +157.05295 67758.0 +157.0614 631707.0 +157.0762 440265.0 +158.06033 63862.0 +158.08434 1135306.0 +159.06828 1092296.0 +159.09198 191557.0 +160.07613 68662.0 +169.07677 248853.0 +170.06049 475510.0 +170.0843 65958.0 +171.05582 124587.0 +171.09184 186652.0 +172.07626 63322.0 +172.08717 90299.0 +173.07166 613565.0 +174.07939 186701.0 +174.10281 124566.0 +183.0555 60224.0 +185.0714 282332.0 +186.05576 83272.0 +186.10275 837404.0 +187.08711 307005.0 +187.11115 179545.0 +188.08208 68182.0 +188.09454 56664.0 +189.10245 172485.0 +197.0715 161124.0 +198.07919 265419.0 +199.07426 148687.0 +199.08707 368116.0 +200.08215 638373.0 +201.10309 239504.0 +202.09793 790032.0 +214.09836 4878472.0 +215.10576 1548726.0 +230.09335 285190.0 +231.10078 772223.0 +366.14682 271014.0 + +SCANNUMBER: 1609 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C9H6N3OF3 +INCHIKEY: RLQJEEJISHYWON-UHFFFAOYSA-N +SMILES: N#CCN=C(c1cnccc1C(F)(F)F)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Flonicamid +RETENTION_TIME: 1.603478 +PRECURSOR_MZ: 230.054 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 22 +98.04052 1513015.0 +101.01998 130358.0 +126.03515 270418.0 +128.0309 1130827.0 +129.03873 894240.0 +134.04785 187862.0 +135.03584 106359.0 +136.04333 85854.0 +140.03102 72212.0 +144.02579 576288.0 +146.02148 1739781.0 +147.02966 723489.0 +148.03722 5717933.0 +153.04604 178370.0 +155.04199 750642.0 +156.02586 62411.0 +164.03217 431199.0 +174.01654 1374723.0 +175.0481 152887.0 +176.0318 1685318.0 +183.0369 1014810.0 +203.04269 761411.0 + +SCANNUMBER: 7721 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C21H16N4O5ClF +INCHIKEY: UFEODZBUAFNAEU-UHFFFAOYSA-N +SMILES: CON=C(c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)C1=NOCCO1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Fluoxastrobin +RETENTION_TIME: 7.061409 +PRECURSOR_MZ: 459.0882 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 85 +90.03426 262008.0 +93.0339 81235.0 +95.04953 126363.0 +104.04984 132927.0 +105.04505 96553.0 +106.02911 119639.0 +111.04436 132213.0 +118.05279 109270.0 +119.03689 143696.0 +120.04464 501451.0 +122.04026 150489.0 +129.01041 330269.0 +129.04503 292390.0 +130.02905 326516.0 +130.04021 649052.0 +132.04463 118853.0 +134.04034 93930.0 +138.011 2207225.0 +138.99483 184424.0 +139.00627 992155.0 +144.03229 102927.0 +145.04005 956703.0 +150.03526 1178492.0 +151.00616 106379.0 +154.04019 85122.0 +157.04028 88434.0 +159.036 96008.0 +160.02722 141264.0 +160.04352 103289.0 +161.03488 323066.0 +162.03548 140596.0 +162.04268 203634.0 +162.0554 114359.0 +163.00633 194952.0 +163.05046 168483.0 +164.03441 768408.0 +168.00159 464518.0 +170.03549 190735.0 +175.03069 390492.0 +176.0387 156295.0 +178.02998 1064297.0 +179.00104 397625.0 +183.99632 171687.0 +188.03847 7591765.0 +188.05785 92062.0 +189.04591 91704.0 +190.04181 129380.0 +191.02574 180590.0 +202.04166 121581.0 +205.04123 347646.0 +205.06093 241613.0 +214.00674 231209.0 +214.0412 97985.0 +216.05721 78878.0 +218.03612 98376.0 +223.00748 102872.0 +223.9912 115573.0 +225.05933 90781.0 +228.04449 112509.0 +229.02827 136264.0 +230.03622 724472.0 +240.04454 142077.0 +241.05283 128789.0 +244.05261 88750.0 +246.0312 274116.0 +251.06181 83031.0 +252.06947 77596.0 +255.03178 103007.0 +257.04721 91609.0 +266.01273 226670.0 +274.06223 117152.0 +277.06509 115503.0 +278.07285 221625.0 +279.05734 137186.0 +280.06467 243149.0 +304.0531 127719.0 +306.0679 3047910.0 +313.04251 87383.0 +315.03339 303129.0 +318.06851 266951.0 +331.0636 304000.0 +340.02972 444209.0 +342.04449 118004.0 +367.03973 216560.0 +383.03424 104628.0 + +SCANNUMBER: 3979 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C17H16NO2F3 +INCHIKEY: PTCGDEVVHUXTMP-UHFFFAOYSA-N +SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C(F)(F)F)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Flutolanil +RETENTION_TIME: 6.193638 +PRECURSOR_MZ: 324.1214 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 12 +111.04436 4020810.0 +121.03985 3392917.0 +130.02905 2402830.0 +145.02599 877135.0 +166.06538 168609.0 +173.02094 3306207.0 +194.0601 203214.0 +214.06641 383897.0 +222.05511 217155.0 +242.05533 161728.0 +242.06139 15929322.0 +262.06796 878870.0 + +SCANNUMBER: 3970 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C17H19NO4 +INCHIKEY: CIEXPHRYOLIQQD-ZDUSSCGKSA-N +SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Furalaxyl +RETENTION_TIME: 6.193638 +PRECURSOR_MZ: 302.1392 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 1 +95.01299 22120298.0 + +SCANNUMBER: 2732 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H14N2OCl2 +INCHIKEY: PZBPKYOVPCNPJY-AWEZNQCLSA-N +SMILES: C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Imazalil +RETENTION_TIME: 3.913752 +PRECURSOR_MZ: 297.0566 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 17 +102.04659 83349.0 +109.0761 370634.0 +122.99966 169161.0 +129.07021 173674.0 +137.01562 175055.0 +138.02319 151710.0 +141.0703 676682.0 +149.01559 103927.0 +150.02344 201572.0 +158.97626 8128112.0 +164.03893 173925.0 +172.99223 1736974.0 +175.03131 122074.0 +176.0387 901695.0 +186.97179 139839.0 +200.98682 142186.0 +255.00883 411510.0 + +SCANNUMBER: 2109 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C9H10N5O2Cl +INCHIKEY: YWTYJOPNNQFBPC-UHFFFAOYSA-N +SMILES: O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Imidacloprid +RETENTION_TIME: 3.079668 +PRECURSOR_MZ: 256.0602 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 36 +99.05553 45726.0 +105.04505 49039.0 +106.06546 54345.0 +107.06065 64812.0 +113.00283 42520.0 +119.04804 44604.0 +119.06059 69901.0 +120.05593 48869.0 +126.01085 269914.0 +127.01869 53555.0 +128.02625 263416.0 +131.06062 65155.0 +132.05562 39478.0 +133.06364 158210.0 +133.076 126641.0 +134.07159 138270.0 +141.02173 133666.0 +146.05891 66316.0 +146.0717 317182.0 +147.06651 418911.0 +148.08702 165957.0 +158.07153 211685.0 +159.06667 39062.0 +159.07906 265140.0 +166.01717 43422.0 +167.03738 137027.0 +173.08266 507123.0 +174.09048 481291.0 +175.09782 2784924.0 +180.03256 49532.0 +181.02791 160573.0 +191.09306 100802.0 +194.04849 73037.0 +208.05171 91411.0 +209.05724 1316587.0 +209.05885 3531093.0 + +SCANNUMBER: 7168 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C23H22NO4Cl +INCHIKEY: KWLVWJPJKJMCSH-JOCHJYFZSA-N +SMILES: C#CCOC(c1ccc(cc1)Cl)C(=NCCc1ccc(c(c1)OC)OCC#C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Mandipropamid +RETENTION_TIME: 6.964275 +PRECURSOR_MZ: 412.1314 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 5 +204.10207 530532.0 +328.11053 16472820.0 +356.10495 7175862.0 +412.04471 215694.0 +412.13226 2828841.0 + +SCANNUMBER: 7089 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H13N3 +INCHIKEY: CIFWZNRJIBNXRE-UHFFFAOYSA-N +SMILES: CC#Cc1nc(Nc2ccccc2)nc(c1)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Mepanipyrim +RETENTION_TIME: 6.936112 +PRECURSOR_MZ: 224.1185 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 102 +89.03882 517274.0 +90.03403 2492239.0 +91.04182 279822.0 +91.05441 689902.0 +92.0498 1156467.0 +93.0575 1581720.0 +94.04169 907699.0 +94.06544 4247548.0 +95.04928 7648441.0 +96.04461 836099.0 +104.04984 9863130.0 +105.04505 4799141.0 +105.05748 280682.0 +106.05285 481449.0 +106.06546 21345988.0 +107.06065 1636304.0 +107.07314 792818.0 +115.05464 3041902.0 +116.0497 1214108.0 +117.0574 623912.0 +118.05279 352181.0 +118.06553 2089902.0 +119.06059 6016274.0 +121.07632 4716914.0 +122.06017 546355.0 +124.07606 570495.0 +128.04958 351035.0 +128.06239 268794.0 +129.04503 342815.0 +129.05762 223642.0 +129.07021 809903.0 +130.04021 505143.0 +130.05293 226615.0 +130.06528 631733.0 +131.06062 6745162.0 +132.06825 1922003.0 +139.05466 759207.0 +139.08679 888214.0 +140.0497 2660486.0 +141.05769 432867.0 +142.06525 4535240.0 +143.06068 6551342.0 +143.07307 827696.0 +146.06033 239932.0 +146.0717 582762.0 +147.07945 1981982.0 +149.07127 472905.0 +152.06248 907036.0 +153.06992 747588.0 +154.06532 634466.0 +155.06065 477098.0 +156.06825 343240.0 +156.08081 938982.0 +157.0762 689823.0 +157.08888 215289.0 +158.08434 241364.0 +159.09198 967686.0 +160.07613 1334605.0 +165.05745 274138.0 +166.06538 1659086.0 +167.06058 783829.0 +167.07332 1978108.0 +168.06824 5290008.0 +168.08109 220063.0 +169.06438 286507.0 +169.07619 592750.0 +170.0968 225887.0 +178.06569 490619.0 +179.06082 272597.0 +179.07304 1573880.0 +180.08119 4503916.0 +181.07629 4276790.0 +181.08871 558180.0 +182.08427 8178091.0 +182.09682 299282.0 +183.07944 1118528.0 +183.09206 3652070.0 +184.08746 3084619.0 +184.09952 366883.0 +185.0714 378043.0 +190.06572 671329.0 +191.06046 256444.0 +191.07323 287427.0 +192.06876 5238670.0 +193.07642 340761.0 +194.0717 335171.0 +194.08405 455850.0 +195.09225 1664615.0 +196.0995 1003846.0 +197.09528 319437.0 +197.10789 734438.0 +205.07669 7605397.0 +206.08452 12079029.0 +207.0798 627312.0 +207.0918 5892684.0 +208.08714 6327165.0 +208.09923 895713.0 +209.09537 7619410.0 +221.09558 532629.0 +222.10307 5281894.0 +223.11121 2054946.0 +224.119 13923746.0 + +SCANNUMBER: 1471 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C7H14N4O3 +INCHIKEY: YKBZOVFACRVRJN-ZCFIWIBFSA-N +SMILES: CN=C(NN(=O)=O)NCC1COCC1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Dinotefuran +RETENTION_TIME: 1.502809 +PRECURSOR_MZ: 203.1141 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 13 +87.07939 212770.0 +100.0872 147065.0 +101.09495 14292.0 +112.08705 103076.0 +113.09509 522233.0 +114.10273 536607.0 +127.11057 50518.0 +128.11842 69200.0 +129.08989 1106553.0 +129.12611 128089.0 +157.12112 345152.0 +173.11627 46987.0 +203.11415 399504.0 + +SCANNUMBER: 8648 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C24H16N4O2F6 +INCHIKEY: MIFOMMKAVSCNKQ-UHFFFAOYSA-N +SMILES: N#Cc1ccc(cc1)CC(=NN=C(Nc1ccc(cc1)OC(F)(F)F)O)c1cccc(c1)C(F)(F)F +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Metaflumizone +RETENTION_TIME: 7.19479 +PRECURSOR_MZ: 507.1251 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 33 +89.03882 112603.0 +92.0498 159120.0 +93.0575 96261.0 +110.06045 137716.0 +116.0497 2188022.0 +128.04958 82526.0 +159.04192 72170.0 +171.04201 111513.0 +174.05289 67561.0 +176.03242 127986.0 +177.04025 145377.0 +178.04784 4081576.0 +190.065 44917.0 +191.07323 105042.0 +204.02695 55744.0 +218.08452 1276107.0 +219.09236 53088.0 +220.05638 42611.0 +221.05324 329863.0 +233.05731 59799.0 +238.06659 64784.0 +240.06252 447032.0 +245.07082 222043.0 +247.06392 273902.0 +247.06705 1414469.0 +260.0687 348712.0 +267.07318 2569566.0 +273.06406 84541.0 +273.07617 78440.0 +286.07156 143270.0 +287.07932 2154516.0 +288.0871 575359.0 +330.08609 207585.0 + +SCANNUMBER: 3592 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C15H21NO4 +INCHIKEY: ZQEIXNIJLIKNTD-LBPRGKRZSA-N +SMILES: COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Metalaxyl +RETENTION_TIME: 5.550616 +PRECURSOR_MZ: 280.1547 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 24 +91.05441 81742.0 +105.06991 446715.0 +117.0574 85397.0 +118.06519 181419.0 +119.0857 203031.0 +120.081 86040.0 +121.08883 168662.0 +130.06528 459915.0 +131.0731 294735.0 +132.08089 1629425.0 +133.08878 1053467.0 +134.09659 2186175.0 +144.08099 390383.0 +145.08881 2412390.0 +146.09682 729220.0 +147.10434 123350.0 +148.11217 2255058.0 +150.09151 223495.0 +158.0966 105904.0 +160.11201 8036024.0 +162.12798 1800051.0 +164.10716 139534.0 +192.13879 614235.0 +220.13348 136200.0 + +SCANNUMBER: 4181 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C15H17N4Cl +INCHIKEY: HZJKXKUJVSEEFU-HNNXBMFYSA-N +SMILES: CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Myclobutanil +RETENTION_TIME: 6.259462 +PRECURSOR_MZ: 289.1221 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 18 +89.03882 46919.0 +98.99973 29039.0 +115.05431 84807.0 +116.06212 93918.0 +125.01308 47666.0 +125.01533 2894088.0 +128.04958 45144.0 +130.06528 66651.0 +137.01562 42490.0 +149.01559 47429.0 +150.0106 90969.0 +151.03107 531808.0 +153.06992 32172.0 +164.02652 222253.0 +166.04185 38601.0 +168.09337 31175.0 +175.03131 41390.0 +178.04208 93247.0 + +SCANNUMBER: 3029 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H18N2O4 +INCHIKEY: UWVQIROCRJWDKL-UHFFFAOYSA-N +SMILES: COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Oxadixyl +RETENTION_TIME: 4.402048 +PRECURSOR_MZ: 279.1344 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 7 +102.05517 448694.0 +132.08089 139055.0 +133.08878 111093.0 +160.07613 49235.0 +192.10234 94587.0 +219.11325 4470994.0 +279.13367 216370.0 + +SCANNUMBER: 7968 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C15H16N3O2Cl3 +INCHIKEY: TVLSRXXIMLFWEO-UHFFFAOYSA-N +SMILES: CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Prochloraz +RETENTION_TIME: 7.089308 +PRECURSOR_MZ: 376.0388 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 3 +265.95453 2776909.0 +308.00125 53942956.0 +376.03964 3704219.0 + +SCANNUMBER: 2214 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C10H19N5O +INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N +SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Prometon_1 +RETENTION_TIME: 3.185351 +PRECURSOR_MZ: 226.1667 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 16 +85.05116 254026.0 +85.07622 1248785.0 +86.03511 7693232.0 +96.05572 2045746.0 +97.03974 2776563.0 +99.06665 1175450.0 +100.05066 9824308.0 +110.04619 496522.0 +110.0716 223643.0 +114.06643 4195590.0 +128.08185 3094754.0 +138.07761 783556.0 +142.07253 19868644.0 +168.0881 278497.0 +170.10394 12296676.0 +184.11964 1858746.0 + +SCANNUMBER: 2376 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C10H19N5O +INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N +SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Prometon_2 +RETENTION_TIME: 3.288845 +PRECURSOR_MZ: 226.1663 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 22 +85.05116 203704.0 +85.07622 1795800.0 +86.03511 4360152.0 +96.05572 3992152.0 +97.03974 3296917.0 +99.06665 489124.0 +100.05066 11922340.0 +110.04619 311190.0 +110.0716 143123.0 +113.0825 152844.0 +114.06643 5615716.0 +125.0461 170765.0 +127.09787 169642.0 +128.08185 4145137.0 +129.0112 167032.0 +138.07761 953215.0 +142.07253 8482599.0 +153.07755 208846.0 +168.0881 343548.0 +170.10394 12923365.0 +184.11964 137608.0 +226.16615 243943.0 + +SCANNUMBER: 1328 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C10H11N5O +INCHIKEY: QHMTXANCGGJZRX-UHFFFAOYSA-N +SMILES: CC1=NN=C(N(C1)N=Cc1cccnc1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Pymetrozine +RETENTION_TIME: 1.373368 +PRECURSOR_MZ: 218.1044 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 2 +96.04461 383408.0 +105.04506 15166273.0 + +SCANNUMBER: 3243 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C13H15NO2 +INCHIKEY: YPCALTGLHFLNGA-UHFFFAOYSA-N +SMILES: OC(=Nc1ccccc1)C1=C(C)OCCC1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Pyracarbolid +RETENTION_TIME: 4.72542 +PRECURSOR_MZ: 218.1182 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 8 +92.04956 222486.0 +95.04928 559755.0 +97.02871 2882447.0 +97.06489 514552.0 +105.04477 279492.0 +107.04936 2653095.0 +115.03907 949155.0 +125.05998 14590636.0 + +SCANNUMBER: 3684 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H13N3 +INCHIKEY: ZLIBICFPKPWGIZ-UHFFFAOYSA-N +SMILES: Cc1cc(C)nc(n1)Nc1ccccc1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Pyrimethanil +RETENTION_TIME: 5.598423 +PRECURSOR_MZ: 200.1186 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 43 +91.05441 269141.0 +92.0498 1006183.0 +93.0575 798806.0 +95.04928 864623.0 +105.04505 538940.0 +107.06065 6806452.0 +115.05464 651194.0 +116.0497 189558.0 +117.0574 297627.0 +118.05279 470418.0 +118.06519 941436.0 +119.06059 1862863.0 +125.07124 2658422.0 +129.07021 373721.0 +131.06062 510426.0 +132.08089 163131.0 +139.05466 180641.0 +140.0497 332716.0 +141.05769 348146.0 +142.06525 1271766.0 +143.06068 2584610.0 +143.07307 643411.0 +154.06532 150404.0 +155.06065 150810.0 +156.06825 358067.0 +156.08081 843618.0 +158.08434 235445.0 +158.0966 250403.0 +159.09198 1057014.0 +166.06538 692025.0 +167.07332 885398.0 +168.06824 6869380.0 +173.10771 334158.0 +173.50755 193551.0 +181.07629 2021052.0 +182.08163 471666.0 +182.08427 7602030.0 +183.09206 8147444.0 +184.08679 232595.0 +185.09505 609372.0 +198.10313 499158.0 +199.11044 154902.0 +200.11862 13352280.0 + +SCANNUMBER: 10159 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C20H19NO3 +INCHIKEY: NHDHVHZZCFYRSB-INIZCTEOSA-N +SMILES: CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Pyriproxyfen +RETENTION_TIME: 7.483148 +PRECURSOR_MZ: 322.1441 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 21 +91.05465 1995486.0 +95.04953 2794273.0 +96.04461 57722984.0 +105.04505 1487815.0 +105.0702 2138528.0 +115.05464 2166874.0 +119.04944 13154060.0 +128.06239 2789226.0 +129.07021 18069414.0 +133.06531 2250340.0 +134.07285 5007071.0 +141.07028 4802710.0 +153.07043 578116.0 +155.06065 601649.0 +157.06509 3489445.0 +170.07298 834102.0 +181.06517 682957.0 +185.05991 13867037.0 +186.06801 602621.0 +194.07315 653455.0 +199.07576 804230.0 + +SCANNUMBER: 5448 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C17H19NO2 +INCHIKEY: BCTQJXQXJVLSIG-UHFFFAOYSA-N +SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Mepronil +RETENTION_TIME: 6.63015 +PRECURSOR_MZ: 270.1492 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 8 +91.05465 4818532.0 +107.04936 268915.0 +108.0449 232011.0 +109.0651 1528311.0 +111.04436 177960.0 +119.04979 16405699.0 +119.0592 353581.0 +136.03949 166339.0 + +SCANNUMBER: 3190 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C18H35NO2 +INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N +SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Spiroxamine_2 +RETENTION_TIME: 4.628222 +PRECURSOR_MZ: 298.2747 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 4 +100.11219 10585697.0 +102.09142 415934.0 +126.12786 286929.0 +144.13857 10367585.0 + +SCANNUMBER: 8797 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C18H24N3OCl +INCHIKEY: ZZYSLNWGKKDOML-UHFFFAOYSA-N +SMILES: CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Tebufenpyrad +RETENTION_TIME: 7.223254 +PRECURSOR_MZ: 334.1692 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 17 +90.01088 682936.0 +91.05441 694638.0 +105.0702 2926113.0 +107.08593 482744.0 +117.02172 17275010.0 +117.06997 1213127.0 +119.0857 4335492.0 +130.02946 271510.0 +131.08559 179894.0 +132.09351 4494128.0 +145.05318 15327344.0 +145.10149 224176.0 +147.11679 8812113.0 +171.03239 1499108.0 +188.05853 456215.0 +200.05861 396435.0 +334.16821 933979.0 + +SCANNUMBER: 2214 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C10H19N5O +INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N +SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Terbumeton_1 +RETENTION_TIME: 3.185351 +PRECURSOR_MZ: 226.1667 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 16 +85.05116 254026.0 +85.07622 1248785.0 +86.03511 7693232.0 +96.05572 2045746.0 +97.03974 2776563.0 +99.06665 1175450.0 +100.05066 9824308.0 +110.04619 496522.0 +110.0716 223643.0 +114.06643 4195590.0 +128.08185 3094754.0 +138.07761 783556.0 +142.07253 19868644.0 +168.0881 278497.0 +170.10394 12296676.0 +184.11964 1858746.0 + +SCANNUMBER: 2376 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C10H19N5O +INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N +SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Terbumeton_2 +RETENTION_TIME: 3.288845 +PRECURSOR_MZ: 226.1663 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 22 +85.05116 203704.0 +85.07622 1795800.0 +86.03511 4360152.0 +96.05572 3992152.0 +97.03974 3296917.0 +99.06665 489124.0 +100.05066 11922340.0 +110.04619 311190.0 +110.0716 143123.0 +113.0825 152844.0 +114.06643 5615716.0 +125.0461 170765.0 +127.09787 169642.0 +128.08185 4145137.0 +129.0112 167032.0 +138.07761 953215.0 +142.07253 8482599.0 +153.07755 208846.0 +168.0881 343548.0 +170.10394 12923365.0 +184.11964 137608.0 +226.16615 243943.0 + +SCANNUMBER: 4753 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H16N3O2Cl +INCHIKEY: WURBVZBTWMNKQT-ZDUSSCGKSA-N +SMILES: O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Triadimefon +RETENTION_TIME: 6.495691 +PRECURSOR_MZ: 294.101 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 34 +91.05441 220380.0 +93.03366 110759.0 +94.04145 226678.0 +95.04928 293143.0 +98.99973 2161492.0 +103.03109 47635.0 +105.04505 158971.0 +107.04936 77343.0 +109.0651 56624.0 +110.03504 91263.0 +110.99978 78358.0 +111.04436 239293.0 +113.0154 1133437.0 +119.04944 129126.0 +119.06059 60561.0 +120.05734 170448.0 +121.03985 123630.0 +125.01533 88037.0 +126.99488 4331208.0 +127.03099 234800.0 +129.01041 2984985.0 +133.10155 53571.0 +137.01562 52817.0 +139.00583 1903109.0 +141.0105 4051184.0 +146.07265 75724.0 +147.08089 154110.0 +155.02592 1609516.0 +159.02092 270169.0 +161.09631 105167.0 +173.50877 58953.0 +175.07544 124355.0 +190.09877 46793.0 +197.073 124633.0 + +SCANNUMBER: 8085 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C20H19N2O4F3 +INCHIKEY: ONCZDRURRATYFI-UHFFFAOYSA-N +SMILES: CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Trifloxystrobin +RETENTION_TIME: 7.117416 +PRECURSOR_MZ: 409.1378 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 20 +89.03905 311273.0 +91.05465 552137.0 +105.07049 281496.0 +116.05004 3644672.0 +117.05774 1059431.0 +118.06553 996646.0 +119.04944 261371.0 +130.06567 752094.0 +131.07352 3968814.0 +132.04504 549533.0 +132.08128 1313192.0 +134.06033 476020.0 +145.02644 9201794.0 +146.06033 1786913.0 +147.06844 435652.0 +161.0475 625467.0 +163.03706 449951.0 +173.03255 3885334.0 +186.05302 16153518.0 +206.08214 362046.0 + +SCANNUMBER: 7511 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H16Cl3NO2 +INCHIKEY: SOUGWDPPRBKJEX-AWEZNQCLSA-N +SMILES: CCC(C(=O)CCl)(N=C(c1cc(Cl)c(c(c1)Cl)C)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Zoxamide +RETENTION_TIME: 7.042906 +PRECURSOR_MZ: 336.0327 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 7 +122.99966 189624.0 +158.97681 2350836.0 +160.99211 84080.0 +176.98717 132424.0 +186.97179 7551578.0 +186.98138 1310863.0 +203.99802 105210.0 + +SCANNUMBER: 10658 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C15H8NOCl2F +INCHIKEY: WRPIRSINYZBGPK-UHFFFAOYSA-N +SMILES: Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Quinoxyfen +RETENTION_TIME: 7.693292 +PRECURSOR_MZ: 308.0046 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 28 +113.04024 951160.0 +123.00003 519051.0 +123.03591 2234640.0 +133.05254 505534.0 +150.01109 1173838.0 +162.01112 4388227.0 +168.02145 1536952.0 +178.01723 957090.0 +183.97221 586345.0 +184.97952 1042789.0 +196.98022 34758736.0 +209.06372 991608.0 +210.0717 743797.0 +212.97452 543051.0 +213.98238 16892596.0 +217.02182 350576.0 +219.02536 368183.0 +225.03487 908834.0 +237.05934 2476225.0 +238.06659 390133.0 +244.03317 3467599.0 +245.04095 5069296.0 +253.02917 653474.0 +254.03786 417640.0 +272.02798 14312807.0 +280.00934 1380984.0 +287.99789 1053238.0 +308.00415 16622164.0 + +SCANNUMBER: 10564 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C23H22O6 +INCHIKEY: JUVIOZPCNVVQFO-NDXORKPFSA-N +SMILES: COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Rotenone +RETENTION_TIME: 7.674882 +PRECURSOR_MZ: 395.1498 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 118 +91.05441 20240.0 +94.04169 8976.0 +95.04953 15733.0 +96.05724 5644.0 +103.05439 9409.0 +105.04505 12948.0 +105.0702 18947.0 +107.04936 14407.0 +108.05726 28276.0 +109.0651 27746.0 +115.05464 7748.0 +118.04178 6690.0 +119.04944 11358.0 +119.0857 16350.0 +121.06523 31422.0 +122.03665 11422.0 +123.04434 5563.0 +124.05232 66924.0 +125.05998 10770.0 +128.06239 12472.0 +129.07021 21798.0 +131.04935 9618.0 +132.05725 6374.0 +133.02864 9569.0 +133.06488 59218.0 +135.04427 48791.0 +135.08092 12734.0 +136.05228 31669.0 +137.05997 22461.0 +139.07579 190263.0 +141.07028 6275.0 +142.07797 14608.0 +143.08594 13615.0 +144.05733 5067.0 +145.0649 8486.0 +147.04451 61525.0 +147.08089 94625.0 +148.0522 39063.0 +149.02341 19610.0 +149.06003 21143.0 +150.06783 16274.0 +151.03905 10391.0 +151.07541 203001.0 +152.04688 7942.0 +152.06248 13044.0 +153.05467 9160.0 +155.0705 50109.0 +155.08604 5247.0 +157.06509 11481.0 +157.10156 7250.0 +159.0446 58047.0 +160.05222 12860.0 +161.02338 80194.0 +161.0601 108267.0 +161.09631 10911.0 +162.0676 99660.0 +163.03929 24087.0 +163.07561 12092.0 +164.04738 8000.0 +165.05518 11042.0 +165.06599 31937.0 +165.09103 67666.0 +167.03391 16070.0 +167.07042 68033.0 +167.08607 14650.0 +169.06497 20549.0 +170.07298 47466.0 +171.0444 8000.0 +171.08104 35499.0 +173.06004 17137.0 +174.06767 6932.0 +175.03938 17059.0 +175.07544 21766.0 +176.04684 21189.0 +177.05479 232262.0 +178.05867 5911.0 +178.0625 25475.0 +179.07047 162479.0 +181.04948 12121.0 +183.08076 4979.0 +185.05991 48654.0 +185.09641 26209.0 +187.03905 10827.0 +188.04747 5292.0 +189.05499 13091.0 +189.09126 53174.0 +191.07039 460509.0 +192.07661 134602.0 +192.07805 420800.0 +193.04977 5384.0 +193.0865 52606.0 +195.08057 343831.0 +197.05963 10859.0 +198.06796 244073.0 +199.07576 11375.0 +201.09085 5454.0 +203.07065 271508.0 +205.0499 11121.0 +211.07547 11767.0 +213.05545 8031.0 +213.09134 496635.0 +219.06538 18652.0 +220.07301 15899.0 +223.07542 20667.0 +226.06303 9493.0 +229.08595 8069.0 +241.08595 34858.0 +309.07611 9652.0 +319.09708 7916.0 +321.11215 19786.0 +331.09756 10399.0 +333.11328 6140.0 +334.08463 6723.0 +335.12769 6532.0 +337.1073 11225.0 +347.091 7782.0 +349.10764 9303.0 +377.13797 5836.0 + +SCANNUMBER: 2214 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C10H19N5O +INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N +SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Secbumeton_1 +RETENTION_TIME: 3.185351 +PRECURSOR_MZ: 226.1667 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 16 +85.05116 254026.0 +85.07622 1248785.0 +86.03511 7693232.0 +96.05572 2045746.0 +97.03974 2776563.0 +99.06665 1175450.0 +100.05066 9824308.0 +110.04619 496522.0 +110.0716 223643.0 +114.06643 4195590.0 +128.08185 3094754.0 +138.07761 783556.0 +142.07253 19868644.0 +168.0881 278497.0 +170.10394 12296676.0 +184.11964 1858746.0 + +SCANNUMBER: 2376 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C10H19N5O +INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N +SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Secbumeton_2 +RETENTION_TIME: 3.288845 +PRECURSOR_MZ: 226.1663 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 22 +85.05116 203704.0 +85.07622 1795800.0 +86.03511 4360152.0 +96.05572 3992152.0 +97.03974 3296917.0 +99.06665 489124.0 +100.05066 11922340.0 +110.04619 311190.0 +110.0716 143123.0 +113.0825 152844.0 +114.06643 5615716.0 +125.0461 170765.0 +127.09787 169642.0 +128.08185 4145137.0 +129.0112 167032.0 +138.07761 953215.0 +142.07253 8482599.0 +153.07755 208846.0 +168.0881 343548.0 +170.10394 12923365.0 +184.11964 137608.0 +226.16615 243943.0 + +SCANNUMBER: 3100 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C18H35NO2 +INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N +SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Spiroxamine_1 +RETENTION_TIME: 4.508498 +PRECURSOR_MZ: 298.2746 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 4 +100.11219 3396827.0 +102.09142 137060.0 +126.12786 85740.0 +144.13857 3215019.0 + +SCANNUMBER: 6504 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C8H6N2OS2 +INCHIKEY: UELITFHSCLAHKR-UHFFFAOYSA-N +SMILES: CSC(=O)c1cccc2c1snn2 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Acibenzolar-S-methyl +RETENTION_TIME: 7.209623 +PRECURSOR_MZ: 210.9997 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 19 +90.96726 85952.0 +91.05441 657143.0 +95.04928 118440.0 +96.00319 401311.0 +104.02592 176500.0 +105.04505 89136.0 +106.99528 418903.0 +108.00302 780675.0 +109.0107 470651.0 +111.02646 108320.0 +121.01091 958564.0 +122.01855 285730.0 +134.99037 663158.0 +135.99904 120240.0 +136.00926 5947453.0 +139.97499 2000969.0 +152.98305 216362.0 +167.97003 464522.0 +210.99977 327401.0 + +SCANNUMBER: 3267 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C13H24N4O3S +INCHIKEY: DSKJPMWIHSOYEA-UHFFFAOYSA-N +SMILES: CCCCc1c(C)[nH]c(=NCC)nc1OS(=O)(=O)N(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Bupirimate +RETENTION_TIME: 6.076324 +PRECURSOR_MZ: 317.1649 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 55 +86.07153 235598.0 +93.07003 108137.0 +95.06072 255743.0 +95.08585 244503.0 +96.04461 1438629.0 +96.08099 127976.0 +97.03999 368735.0 +98.06032 1406789.0 +107.07314 137145.0 +108.01175 7604676.0 +109.0761 227922.0 +110.06014 169356.0 +110.0716 162792.0 +110.09671 354193.0 +120.081 147452.0 +122.07138 411681.0 +122.09673 123475.0 +123.05569 195728.0 +123.09197 115035.0 +124.06344 181991.0 +136.0872 149699.0 +137.05867 120788.0 +137.09485 160672.0 +138.06628 1098460.0 +138.09154 233604.0 +138.10286 398553.0 +139.07446 1057776.0 +139.12334 148466.0 +140.10709 5071826.0 +148.08701 244501.0 +150.10286 2737236.0 +151.07442 131788.0 +151.11079 210989.0 +151.12326 149447.0 +152.08211 600122.0 +164.08234 442472.0 +165.08989 1444691.0 +165.10242 2298446.0 +166.09755 10809536.0 +167.10577 1006139.0 +179.12965 335810.0 +180.11362 538952.0 +180.14995 435438.0 +182.12912 1149384.0 +191.11787 124435.0 +192.14951 246681.0 +193.13402 1395706.0 +194.12903 1925937.0 +208.14435 1874942.0 +209.17653 127377.0 +210.15997 6891096.0 +224.17574 413548.0 +237.20732 1204267.0 +262.08615 349666.0 +272.10626 143082.0 + +SCANNUMBER: 5627 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C16H23N3OS +INCHIKEY: PRLVTUNWOQKEAI-UHFFFAOYSA-N +SMILES: CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Buprofezin +RETENTION_TIME: 7.028851 +PRECURSOR_MZ: 306.1638 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 7 +86.06017 3955916.0 +95.04928 722739.0 +102.03746 765607.0 +102.99629 1020337.0 +106.06516 49438552.0 +145.04333 786651.0 +208.05412 1036458.0 + +SCANNUMBER: 2650 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H13NO2S +INCHIKEY: GYSSRZJIHXQEHQ-UHFFFAOYSA-N +SMILES: OC(=Nc1ccccc1)C1=C(C)OCCS1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Carboxin +RETENTION_TIME: 5.514598 +PRECURSOR_MZ: 236.0745 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 21 +86.99005 83162.0 +89.00569 35962.0 +92.0498 113299.0 +93.0575 2928372.0 +94.06519 52720.0 +95.04928 67153.0 +99.02643 59993.0 +104.04956 151593.0 +105.04476 45581.0 +115.02152 31967.0 +120.04463 57401.0 +124.02155 960327.0 +128.04956 63924.0 +132.04463 580531.0 +138.03711 35055.0 +143.01614 2499380.0 +146.06033 163428.0 +148.02174 69210.0 +162.03714 126130.0 +165.02444 140508.0 +166.03207 97516.0 + +SCANNUMBER: 4128 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C17H26NO3ClS +INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N +SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Clethodim_1 +RETENTION_TIME: 6.687163 +PRECURSOR_MZ: 360.1401 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 93 +89.0422 26517.0 +91.05441 49957.0 +92.04956 6055.0 +93.0575 11783.0 +93.07003 33788.0 +94.06519 21009.0 +95.04928 65958.0 +95.0856 11343.0 +96.04461 77264.0 +98.06032 83926.0 +103.05439 27407.0 +105.04505 6981.0 +105.07019 30263.0 +106.06516 86354.0 +107.04936 34964.0 +107.08563 8621.0 +108.0446 28107.0 +108.08108 167346.0 +109.0651 32723.0 +110.06014 31720.0 +110.09671 12453.0 +111.04435 12775.0 +111.06791 6651.0 +114.05498 7671.0 +114.0916 11353.0 +115.0543 6778.0 +117.05739 8001.0 +117.06997 20495.0 +118.06519 20951.0 +119.04944 18911.0 +119.06059 9053.0 +119.0857 23128.0 +120.04463 7579.0 +120.081 8457.0 +121.06487 56724.0 +122.06016 65198.0 +122.09673 13384.0 +123.04433 7289.0 +124.03934 5264.0 +124.07605 20748.0 +127.02138 23658.0 +128.06201 5671.0 +129.07021 5839.0 +131.0731 6698.0 +131.08559 5362.0 +132.08089 18560.0 +133.06488 10377.0 +133.10155 8105.0 +134.06033 147188.0 +134.09659 13221.0 +135.08049 8346.0 +136.03949 70010.0 +136.07568 371565.0 +136.11234 9112.0 +137.05997 23108.0 +138.05496 9422.0 +138.09154 20890.0 +144.08099 5145.0 +145.0649 6292.0 +146.06033 26112.0 +146.09634 7672.0 +147.04402 77322.0 +147.08089 12959.0 +148.0759 20412.0 +149.04733 5916.0 +149.06003 102646.0 +150.05499 6525.0 +150.09151 15556.0 +150.12804 6161.0 +152.07053 18217.0 +158.04488 6800.0 +160.07613 16467.0 +160.11201 5212.0 +161.0601 8950.0 +161.09631 9597.0 +162.0554 6952.0 +162.0914 19731.0 +163.06274 15231.0 +164.07106 350022.0 +164.10716 16374.0 +166.08664 512799.0 +166.12283 13211.0 +167.09418 26398.0 +173.50754 5344.0 +178.08673 16500.0 +178.12309 12987.0 +180.08443 5978.0 +180.10194 6844.0 +190.1227 6425.0 +192.10233 16067.0 +206.11787 6696.0 +212.11047 16431.0 +240.10542 8682.0 + +SCANNUMBER: 7016 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C17H26NO3ClS +INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N +SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Clethodim_2 +RETENTION_TIME: 7.277172 +PRECURSOR_MZ: 360.1401 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 68 +89.0422 98238.0 +91.05464 171745.0 +93.05774 38046.0 +93.07027 136004.0 +94.06543 101832.0 +95.04953 227900.0 +95.08585 40869.0 +96.04461 221541.0 +98.06032 529705.0 +103.05467 131256.0 +105.07019 127685.0 +106.06545 53082.0 +107.04936 136788.0 +107.08593 34588.0 +108.0446 65341.0 +108.08108 867554.0 +109.0651 107578.0 +110.06044 125419.0 +111.04435 54097.0 +111.06822 33474.0 +114.0916 70953.0 +117.07031 92684.0 +118.06553 57896.0 +119.04944 77592.0 +119.0857 101869.0 +120.081 44118.0 +121.06523 314215.0 +122.06016 283363.0 +122.09673 58647.0 +124.07605 110151.0 +127.02138 108658.0 +133.10155 43604.0 +134.06033 82368.0 +134.09659 80374.0 +135.08092 42793.0 +136.07613 1946515.0 +136.11234 44348.0 +137.05997 112159.0 +138.05539 37327.0 +138.09154 107538.0 +146.06033 140672.0 +146.09682 35123.0 +147.04449 448482.0 +147.06795 32058.0 +147.08089 54066.0 +148.0759 90038.0 +149.06003 660024.0 +150.09151 33706.0 +152.07103 119001.0 +161.0601 46725.0 +161.09631 40686.0 +162.09196 88271.0 +163.06331 31458.0 +164.07106 2144695.0 +164.10716 97593.0 +166.08664 3133889.0 +166.12283 98337.0 +167.09418 133413.0 +177.07883 31343.0 +178.12309 80524.0 +179.09425 38320.0 +180.10194 39682.0 +190.1227 42958.0 +192.10233 115116.0 +206.11787 45529.0 +208.13387 37258.0 +212.11047 103531.0 +240.10542 87328.0 + +SCANNUMBER: 1358 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C6H8N5O2ClS +INCHIKEY: PGOOBECODWQEAB-UHFFFAOYSA-N +SMILES: CN=C(NN(=O)=O)NCc1cnc(s1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Clothianidin +RETENTION_TIME: 2.767634 +PRECURSOR_MZ: 250.0162 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 12 +113.01702 68898.0 +131.96729 1556136.0 +146.97801 24619.0 +168.04659 701063.0 +169.05435 2394222.0 +172.98125 33776.0 +174.9729 46060.0 +203.01552 30320.0 +204.02304 121736.0 +206.01546 199604.0 +220.01871 34828.0 +250.01668 782407.0 + +SCANNUMBER: 4651 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C13H13N4O2ClS +INCHIKEY: YXKMMRDKEKCERS-UHFFFAOYSA-N +SMILES: N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Cyazofamid +RETENTION_TIME: 6.824718 +PRECURSOR_MZ: 325.0526 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 14 +108.01175 7160721.0 +216.03249 215458.0 +217.0407 634975.0 +218.0482 106134.0 +225.11369 156877.0 +226.12143 91884.0 +233.06017 429313.0 +251.07034 448093.0 +251.10664 310661.0 +261.09036 1553497.0 +279.10236 522333.0 +325.052 1817226.0 +325.14325 121241.0 +325.23611 85648.0 + +SCANNUMBER: 2873 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C13H9N4OCl2F3S +INCHIKEY: FNELVJVBIYMIMC-UHFFFAOYSA-N +SMILES: N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Ethiprole +RETENTION_TIME: 5.828761 +PRECURSOR_MZ: 396.991 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 11 +212.94865 522963.0 +227.9595 466048.0 +240.95441 720208.0 +254.9706 13822754.0 +263.97287 158454.0 +271.93167 238242.0 +288.95517 162603.0 +288.96835 478467.0 +315.97946 548987.0 +323.93817 233169.0 +350.94952 1933706.0 + +SCANNUMBER: 3176 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C13H18O5S +INCHIKEY: IRCMYGHHKLLGHV-GFCCVEGCSA-N +SMILES: CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Ethofumesate +RETENTION_TIME: 6.01901 +PRECURSOR_MZ: 287.0957 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 10 +121.06523 2086509.0 +149.09618 158152.0 +161.0601 278315.0 +162.0676 51729.0 +163.07561 321436.0 +179.07047 102226.0 +241.05281 803837.0 +259.06424 3450423.0 +277.07498 105295.0 +287.09497 1000737.0 + +SCANNUMBER: 4022 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C17H17N3OS +INCHIKEY: LMVPQMGRYSRMIW-KRWDZBQOSA-N +SMILES: CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Fenamidone +RETENTION_TIME: 6.626915 +PRECURSOR_MZ: 312.1172 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 23 +92.0498 32114948.0 +103.05439 9639649.0 +104.04984 654872.0 +118.05279 339058.0 +120.081 4707760.0 +124.07605 564026.0 +133.06364 333596.0 +133.07642 2035568.0 +134.07159 10042268.0 +150.02492 4123380.0 +158.07153 1565433.0 +161.07108 557286.0 +165.04834 2679578.0 +170.09679 350930.0 +194.09637 1767185.0 +195.09152 465030.0 +206.08372 504328.0 +207.06779 429040.0 +211.12321 535099.0 +219.09235 850480.0 +221.0947 1138537.0 +236.11884 5452674.0 +237.04855 688489.0 + +SCANNUMBER: 3428 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H4N4OCl2F6S +INCHIKEY: ZOCSXAVNDGMNBV-UHFFFAOYSA-N +SMILES: N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Fipronil +RETENTION_TIME: 6.367518 +PRECURSOR_MZ: 436.9474 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 44 +85.96982 4313.0 +113.00444 3712.0 +113.98832 5133.0 +139.99144 7362.0 +212.94781 4882.0 +221.00912 225249.0 +227.95949 26131.0 +228.96689 57334.0 +229.97443 5477.0 +238.95135 20431.0 +239.95872 31698.0 +240.95441 5173.0 +246.00426 38514.0 +246.98785 4361.0 +249.00337 20177.0 +252.98164 49955.0 +253.96179 34002.0 +254.96948 369569.0 +255.97771 5120.0 +256.92007 8581.0 +257.96988 6310.0 +258.00436 15884.0 +262.96518 141114.0 +263.94986 4319.0 +264.95398 10810.0 +265.00839 13074.0 +266.97012 5374.0 +270.00439 13928.0 +270.92358 71148.0 +277.9621 52537.0 +280.97632 110429.0 +281.98138 13157.0 +284.00772 9139.0 +285.01489 32296.0 +287.96118 3855.0 +289.97687 181252.0 +305.97165 38958.0 +314.97189 30271.0 +315.97946 17897.0 +319.98468 18911.0 +332.98279 23894.0 +341.94772 7327.0 +350.94775 6206.0 +367.95102 6446.0 + +SCANNUMBER: 3663 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H13N3O2F4S +INCHIKEY: IANUJLZYFUDJIH-UHFFFAOYSA-N +SMILES: Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Flufenacet +RETENTION_TIME: 6.476889 +PRECURSOR_MZ: 364.0744 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 5 +124.05603 201655.0 +152.0509 5487354.0 +152.08713 528888.0 +194.09782 19271964.0 +364.07422 2107439.0 + +SCANNUMBER: 7986 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C17H21N2O2ClS +INCHIKEY: XGWIJUOSCAQSSV-XHDPSFHLSA-N +SMILES: CC1N(C(=O)SC1c1ccc(cc1)Cl)C(=NC1CCCCC1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Hexythiazox +RETENTION_TIME: 7.46046 +PRECURSOR_MZ: 353.1096 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 18 +115.0543 1419536.0 +116.06212 1728574.0 +117.05739 141175.0 +125.01533 77703.0 +132.08089 464129.0 +133.06488 142255.0 +133.08878 1059309.0 +140.04968 116606.0 +141.05769 118308.0 +143.06068 285902.0 +151.03107 3098662.0 +153.03435 252766.0 +159.06828 444319.0 +168.05769 6763262.0 +176.02615 779438.0 +194.03688 1165217.0 +210.01369 101590.0 +228.02509 203533.0 + +SCANNUMBER: 6090 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C16H14N2O2S +INCHIKEY: XIGAUIHYSDTJHW-UHFFFAOYSA-N +SMILES: O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Mefenacet +RETENTION_TIME: 7.143147 +PRECURSOR_MZ: 299.0857 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 10 +91.05441 4904942.0 +93.07003 396728.0 +95.04928 309109.0 +103.05439 240325.0 +105.05748 315163.0 +118.06553 748880.0 +120.081 20302168.0 +136.02161 2145909.0 +148.0759 2833957.0 +152.01669 272045.0 + +SCANNUMBER: 1880 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H13NO7S +INCHIKEY: KPUREKXXPHOJQT-UHFFFAOYSA-N +SMILES: O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Mesotrione +RETENTION_TIME: 4.438974 +PRECURSOR_MZ: 340.0492 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 21 +92.0498 20384.0 +94.02896 22521.0 +95.01298 42541.0 +104.01339 1414098.0 +107.0131 68271.0 +108.02079 22960.0 +111.04435 27776.0 +119.01284 29585.0 +122.02398 38301.0 +136.03949 15704.0 +154.97983 175640.0 +166.0137 179306.0 +170.00336 47194.0 +182.0032 34021.0 +214.06305 78325.0 +216.00862 81842.0 +227.99644 875193.0 +260.02258 25724.0 +275.03772 37760.0 +293.04776 19676.0 +294.05606 18376.0 + +SCANNUMBER: 2365 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C11H21N5OS +INCHIKEY: DDUIUBPJPOKOMV-UHFFFAOYSA-N +SMILES: COCCCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Methoprotryne +RETENTION_TIME: 4.953537 +PRECURSOR_MZ: 272.1545 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 15 +91.03273 1224280.0 +103.03277 469421.0 +108.05575 1098439.0 +116.0279 2387399.0 +125.0825 7238442.0 +150.07768 1073510.0 +152.09319 544524.0 +156.03424 386143.0 +156.05936 523005.0 +158.04967 579874.0 +170.04977 30639952.0 +198.08067 12326767.0 +212.09639 2176296.0 +230.10741 452827.0 +240.1284 1276547.0 + +SCANNUMBER: 1932 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C8H14N4OS +INCHIKEY: FOXFZRUHNHCZPX-UHFFFAOYSA-N +SMILES: CSc1nnc(c(=O)n1N)C(C)(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Metribuzin +RETENTION_TIME: 4.458099 +PRECURSOR_MZ: 215.0965 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 62 +85.08886 22454.0 +87.00137 169483.0 +88.00926 84542.0 +89.01718 426359.0 +95.06072 92527.0 +96.04461 50118.0 +97.06514 96987.0 +98.05901 20223.0 +99.09205 39234.0 +104.02791 100681.0 +108.06841 101836.0 +109.07641 56085.0 +110.06014 53533.0 +110.08431 26239.0 +114.03733 55997.0 +114.99636 118244.0 +115.0202 36933.0 +116.01549 91102.0 +117.01186 22228.0 +123.05569 75674.0 +123.07951 19671.0 +124.06344 40346.0 +124.08718 18832.0 +125.07124 54613.0 +125.0825 115086.0 +126.10277 28501.0 +129.03598 19818.0 +130.03105 252134.0 +131.0276 22354.0 +131.03888 1631897.0 +139.03265 27241.0 +139.09824 52072.0 +140.04034 101100.0 +141.03566 33429.0 +141.04825 19469.0 +143.06389 91872.0 +144.03552 36694.0 +145.05458 227341.0 +147.91982 56049.0 +147.93188 52360.0 +147.93575 42677.0 +147.94106 55028.0 +153.07755 94895.0 +154.04378 27710.0 +155.05132 25496.0 +155.06427 49916.0 +156.05936 708006.0 +157.04344 120558.0 +157.05453 30768.0 +168.02261 18988.0 +170.07477 29338.0 +171.05882 968992.0 +171.07022 30976.0 +171.08282 34546.0 +172.07808 172693.0 +173.50877 74710.0 +182.03879 33707.0 +183.04619 29308.0 +184.05394 333698.0 +186.08231 47791.0 +187.10153 1851092.0 +215.09644 112225.0 + +SCANNUMBER: 2407 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C10H19N5S +INCHIKEY: AAEVYOVXGOFMJO-UHFFFAOYSA-N +SMILES: CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Prometryne +RETENTION_TIME: 4.990861 +PRECURSOR_MZ: 242.1439 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 15 +85.05116 4457818.0 +91.03273 8009682.0 +96.05572 6069758.0 +102.03746 367626.0 +110.04619 4165152.0 +110.0716 444450.0 +113.0825 1093208.0 +116.0279 11189147.0 +138.07761 4951850.0 +144.05917 3781341.0 +158.04646 408855.0 +158.04967 34215304.0 +173.50693 425480.0 +186.08095 16656961.0 +200.09659 2036050.0 + +SCANNUMBER: 8415 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C19H25N2OClS +INCHIKEY: DWFZBUWUXWZWKD-UHFFFAOYSA-N +SMILES: O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Pyridaben +RETENTION_TIME: 7.556859 +PRECURSOR_MZ: 365.1459 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 3 +147.11726 1746679.0 +309.0834 39061400.0 +365.14478 6893662.0 + +SCANNUMBER: 1608 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C8H15N5S +INCHIKEY: MGLWZSOBALDPEK-UHFFFAOYSA-N +SMILES: CCN=c1nc(SC)[nH]c(=NCC)[nH]1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Simetryn +RETENTION_TIME: 3.75983 +PRECURSOR_MZ: 214.1124 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 12 +91.03273 299056.0 +96.05597 10435853.0 +102.03746 159989.0 +113.0825 349517.0 +116.0279 6039216.0 +124.08718 4340512.0 +138.07761 424357.0 +144.05917 2698291.0 +158.04967 123923.0 +166.10905 576911.0 +186.08095 411980.0 +214.11266 506708.0 + +SCANNUMBER: 2110 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C11H10N4O3Cl2F2S +INCHIKEY: OORLZFUTLGXMEF-UHFFFAOYSA-N +SMILES: Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Sulfentrazone +RETENTION_TIME: 4.825635 +PRECURSOR_MZ: 386.99 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 48 +92.03084 36986.0 +109.9793 24541.0 +111.99506 13105.0 +127.99009 18850.0 +136.99023 73690.0 +139.00583 127950.0 +145.95616 142592.0 +146.00066 61013.0 +146.96414 17631.0 +149.04001 58665.0 +155.00107 516575.0 +157.95639 179021.0 +163.96677 638082.0 +172.96719 294246.0 +173.50693 15383.0 +173.95125 25670.0 +173.97466 222766.0 +175.96661 26415.0 +178.01723 464585.0 +180.03255 13838.0 +182.01176 108423.0 +186.98276 774653.0 +190.97755 43534.0 +198.94617 336099.0 +200.96233 30494.0 +212.00275 22753.0 +213.9933 128858.0 +218.9523 26640.0 +221.02235 12118.0 +222.03113 12834.0 +223.03876 132014.0 +226.96516 14865.0 +232.00861 308335.0 +245.96388 122236.0 +246.97118 31675.0 +256.99966 41655.0 +258.00772 138182.0 +271.01935 68960.0 +272.02798 110904.0 +273.035 1123625.0 +274.04276 16257.0 +279.98544 298347.0 +286.99054 64325.0 +287.99789 19349.0 +289.03033 15241.0 +306.99692 72556.0 +308.00412 68794.0 +336.99271 19232.0 + +SCANNUMBER: 2407 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C10H19N5S +INCHIKEY: IROINLKCQGIITA-UHFFFAOYSA-N +SMILES: CCN=c1nc([nH]c(n1)SC)NC(C)(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Terbutryn +RETENTION_TIME: 4.990861 +PRECURSOR_MZ: 242.1439 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 15 +85.05116 4457818.0 +91.03273 8009682.0 +96.05572 6069758.0 +102.03746 367626.0 +110.04619 4165152.0 +110.0716 444450.0 +113.0825 1093208.0 +116.0279 11189147.0 +138.07761 4951850.0 +144.05917 3781341.0 +158.04646 408855.0 +158.04967 34215304.0 +173.50693 425480.0 +186.08095 16656961.0 +200.09659 2036050.0 + +SCANNUMBER: 1232 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C10H7N3S +INCHIKEY: WJCNZQLZVWNLKY-UHFFFAOYSA-N +SMILES: c1scc(n1)c1nc2c([nH]1)cccc2 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Thiabendazole +RETENTION_TIME: 2.44406 +PRECURSOR_MZ: 202.0437 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 7 +92.0498 482307.0 +131.06062 3699935.0 +143.06068 408061.0 +158.07153 301732.0 +170.07179 139529.0 +175.03255 9873992.0 +202.04396 3731232.0 + +SCANNUMBER: 1685 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C10H9N4ClS +INCHIKEY: HOKKPVIRMVDYPB-UHFFFAOYSA-N +SMILES: N#CN=C1SCCN1Cc1ccc(nc1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Thiacloprid +RETENTION_TIME: 4.159843 +PRECURSOR_MZ: 253.0315 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 6 +90.03403 1177314.0 +91.04182 256154.0 +98.99973 1052050.0 +108.0446 146293.0 +126.01085 11655971.0 +144.02113 633179.0 + +SCANNUMBER: 1108 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C8H10N5O3ClS +INCHIKEY: NWWZPOKUUAIXIW-UHFFFAOYSA-N +SMILES: CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Thiamethoxam +RETENTION_TIME: 2.35524 +PRECURSOR_MZ: 292.0273 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 10 +131.96729 856494.0 +174.9729 61417.0 +180.04681 65222.0 +181.0547 129376.0 +210.05699 499700.0 +211.06477 3262623.0 +245.02655 33196.0 +246.0343 359117.0 +248.02554 112237.0 +292.02722 584625.0 + +SCANNUMBER: 2638 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C9H7N3S +INCHIKEY: DQJCHOQLCLEDLL-UHFFFAOYSA-N +SMILES: Cc1cccc2c1n1cnnc1s2 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Tricyclazole +RETENTION_TIME: 5.514598 +PRECURSOR_MZ: 190.0439 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 10 +92.0498 1103195.0 +109.01101 3220386.0 +119.06059 619856.0 +127.02138 192273.0 +129.04501 178061.0 +130.04021 316945.0 +136.02161 16492967.0 +137.01691 212259.0 +163.03258 14491751.0 +190.04391 4390148.0 + +SCANNUMBER: 2801 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C17H12N2OCl2 +INCHIKEY: NHOWDZOIZKMVAI-KRWDZBQOSA-N +SMILES: Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Fenarimol +RETENTION_TIME: 6.876775 +PRECURSOR_MZ: 331.0412 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 60 +129.01041 62692.0 +138.99483 4713270.0 +139.00581 348352.0 +140.02657 87193.0 +149.01559 101793.0 +156.06877 160067.0 +157.07619 145321.0 +160.97346 447898.0 +161.97681 363570.0 +164.0265 120667.0 +165.07053 109460.0 +178.07843 118150.0 +183.0555 74353.0 +184.06332 56066.0 +185.07138 63091.0 +189.07033 2498508.0 +192.02161 92048.0 +192.04518 47251.0 +199.0313 150848.0 +200.03886 96007.0 +203.07297 92058.0 +204.08092 678200.0 +205.06487 253030.0 +205.08929 197254.0 +206.07339 64967.0 +212.03918 81877.0 +216.08105 187436.0 +217.06558 157687.0 +219.0323 135275.0 +220.0406 48463.0 +223.03162 1274143.0 +224.03886 340107.0 +225.04663 54849.0 +231.0923 53552.0 +232.07594 380360.0 +232.09967 52199.0 +232.99239 244669.0 +233.08405 997290.0 +235.00783 124586.0 +238.04195 729158.0 +240.05751 690775.0 +241.04176 517674.0 +241.06586 115853.0 +242.08463 143951.0 +243.09258 198185.0 +250.04214 378960.0 +251.0031 434485.0 +251.02657 76166.0 +251.05006 585923.0 +252.03401 1565574.0 +259.00827 2379846.0 +259.08661 47950.0 +266.03717 318342.0 +267.04504 216878.0 +267.06848 215642.0 +268.05276 3869425.0 +276.03445 91579.0 +277.0527 143152.0 +278.06161 515869.0 +279.06857 114232.0 + +SCANNUMBER: 3202 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C19H17N4Cl +INCHIKEY: RQDJADAKIFFEKQ-IBGZPJMESA-N +SMILES: N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Fenbuconazole +RETENTION_TIME: 7.045859 +PRECURSOR_MZ: 337.1223 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 9 +89.03882 491858.0 +91.05441 1708709.0 +103.05439 763259.0 +125.01532 31583906.0 +128.062 614101.0 +129.07021 1018109.0 +139.0309 716816.0 +155.06064 335216.0 +163.0309 736285.0 + +SCANNUMBER: 3422 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C16H8N5OCl2F +INCHIKEY: IJJVMEJXYNJXOJ-UHFFFAOYSA-N +SMILES: Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Fluquinconazole +RETENTION_TIME: 7.093534 +PRECURSOR_MZ: 376.0173 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 22 +108.02471 848273.0 +123.99523 983397.0 +126.03514 85852.0 +158.97679 294325.0 +163.03033 1264696.0 +181.04097 120423.0 +195.05714 105799.0 +243.01224 134077.0 +244.01985 783328.0 +251.97818 94741.0 +272.01474 3792436.0 +278.98978 1325774.0 +279.97287 100928.0 +287.02576 171499.0 +306.98392 7738432.0 +313.02911 148350.0 +314.03632 96754.0 +324.99539 291864.0 +331.97888 91552.0 +339.01056 449848.0 +349.00613 731296.0 +349.98984 271485.0 + +SCANNUMBER: 1408 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C16H13N3OF2 +INCHIKEY: JWUCHKBSVLQQCO-INIZCTEOSA-N +SMILES: Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Flutriafol +RETENTION_TIME: 5.240544 +PRECURSOR_MZ: 302.1111 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 11 +109.04492 5549990.0 +113.03991 603136.0 +123.02199 197823.0 +123.02419 14667272.0 +123.03517 2231147.0 +137.03973 187845.0 +165.06996 216662.0 +194.05283 196543.0 +195.06081 577107.0 +214.05884 311976.0 +215.0668 353163.0 + +SCANNUMBER: 1202 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C11H8N2O +INCHIKEY: UYJUZNLFJAWNEZ-UHFFFAOYSA-N +SMILES: c1coc(c1)c1nc2c([nH]1)cccc2 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Fuberidazole +RETENTION_TIME: 2.456748 +PRECURSOR_MZ: 185.0715 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 15 +92.0498 2714348.0 +103.05439 924742.0 +118.05279 1356359.0 +119.06059 1561269.0 +128.04956 416024.0 +129.04501 934098.0 +129.05762 1711080.0 +130.06528 5627980.0 +131.06062 2006719.0 +142.05298 1703655.0 +143.06068 769483.0 +155.06064 2222038.0 +156.06877 35950644.0 +157.07619 39653584.0 +185.0714 6790632.0 + +SCANNUMBER: 1619 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C15H18N3OCl +INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N +SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Cyproconazole_1 +RETENTION_TIME: 6.138374 +PRECURSOR_MZ: 292.122 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 4 +89.03882 111896.0 +125.01532 6537308.0 +138.99483 329090.0 +139.00581 166501.0 + +SCANNUMBER: 1786 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C15H18N3OCl +INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N +SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Cyproconazole_2 +RETENTION_TIME: 6.36811 +PRECURSOR_MZ: 292.1225 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 4 +89.03882 144933.0 +125.01532 8553550.0 +138.99483 403028.0 +139.00581 198856.0 + +SCANNUMBER: 2657 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C15H19N3OCl2 +INCHIKEY: URDNHJIVMYZFRT-UHFFFAOYSA-N +SMILES: Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Diclobutrazol +RETENTION_TIME: 6.830443 +PRECURSOR_MZ: 328.0983 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 11 +122.99965 485826.0 +125.01532 529574.0 +137.01562 496542.0 +158.97626 45675696.0 +164.03891 599051.0 +172.9556 1689517.0 +172.99223 1044544.0 +174.97104 486149.0 +186.97108 498843.0 +190.96622 746907.0 +199.00793 579087.0 + +SCANNUMBER: 4342 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C19H17N3O3Cl2 +INCHIKEY: BQYJATMQXGBDHF-UHFFFAOYSA-N +SMILES: CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Difenoconazole +RETENTION_TIME: 7.351549 +PRECURSOR_MZ: 406.0727 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 13 +129.07021 341601.0 +139.00626 338485.0 +141.01048 334473.0 +152.06247 924840.0 +153.07042 500230.0 +181.06517 598188.0 +187.03149 1315167.0 +188.03915 3752594.0 +215.02702 454036.0 +216.03418 363614.0 +223.00838 2665156.0 +251.0031 32513990.0 +264.98291 3756956.0 + +SCANNUMBER: 3119 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C15H17N3OCl2 +INCHIKEY: FBOUIAKEJMZPQG-CQSZACIVSA-N +SMILES: Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Diniconazole +RETENTION_TIME: 6.999194 +PRECURSOR_MZ: 326.0832 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 52 +87.0807 115189.0 +110.0716 52760.0 +123.00002 65949.0 +136.00755 116731.0 +137.01562 125799.0 +141.07028 87788.0 +143.08594 53581.0 +145.0649 52799.0 +148.08749 54447.0 +150.02344 61653.0 +153.07042 57255.0 +154.07816 75541.0 +158.97679 4013011.0 +162.0233 223821.0 +164.03891 43958.0 +165.01022 141964.0 +166.0183 79777.0 +169.10155 324107.0 +170.97658 348553.0 +172.95621 929271.0 +172.96719 160833.0 +172.99223 196389.0 +175.0313 83110.0 +176.03931 389366.0 +179.02609 125863.0 +180.03384 98155.0 +182.07175 55824.0 +182.97643 126111.0 +184.99236 46623.0 +185.98766 43685.0 +189.0215 81465.0 +189.04662 463062.0 +190.02985 105876.0 +191.02502 124599.0 +193.04185 237565.0 +196.99208 133380.0 +203.03725 47288.0 +203.06287 40626.0 +204.07076 337511.0 +205.01678 42726.0 +207.0574 131489.0 +209.9998 62865.0 +216.03247 187324.0 +217.0407 287524.0 +224.01547 69804.0 +230.04839 54464.0 +234.04297 67828.0 +240.0096 86885.0 +252.00932 126391.0 +264.0097 43206.0 +270.01987 48934.0 +278.02554 102202.0 + +SCANNUMBER: 3124 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C17H13N3OClF +INCHIKEY: ZMYFCFLJBGAQRS-IAGOWNOFSA-N +SMILES: Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Epoxiconazole +RETENTION_TIME: 6.999194 +PRECURSOR_MZ: 330.0806 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 12 +91.05464 783917.0 +101.03878 454726.0 +113.01572 623551.0 +113.04023 604178.0 +119.04978 1591248.0 +121.04307 362239.0 +121.04521 27069946.0 +123.02455 5942544.0 +123.03517 2030362.0 +129.04501 7068444.0 +138.99483 468356.0 +141.01048 1219612.0 + +SCANNUMBER: 2581 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H15N3O2Cl2 +INCHIKEY: DWRKFAJEBUWTQM-UHFFFAOYSA-N +SMILES: CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Etaconazole +RETENTION_TIME: 6.802904 +PRECURSOR_MZ: 328.0626 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 10 +122.99965 480348.0 +125.01532 599928.0 +137.01562 455760.0 +158.97626 39434140.0 +164.03891 610435.0 +172.9556 1469728.0 +172.99223 970218.0 +174.97166 597883.0 +190.96622 527039.0 +199.00793 567443.0 + +SCANNUMBER: 1043 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C11H19N3O +INCHIKEY: BBXXLROWFHWFQY-UHFFFAOYSA-N +SMILES: CCCCc1c(O)nc(=NCC)[nH]c1C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Ethirimol +RETENTION_TIME: 2.246086 +PRECURSOR_MZ: 210.1608 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 32 +93.07027 325229.0 +95.06072 869968.0 +95.08585 891568.0 +96.0446 781962.0 +97.03999 1008744.0 +98.06031 16588468.0 +105.07019 215544.0 +107.07314 1858556.0 +109.0761 345145.0 +110.06044 242964.0 +110.0716 341679.0 +110.09671 170712.0 +111.07922 353713.0 +112.11221 261603.0 +114.06642 269861.0 +120.081 391118.0 +122.07138 761007.0 +122.08405 230087.0 +122.09672 693029.0 +123.05569 456004.0 +124.06344 347297.0 +138.06627 3057256.0 +139.07446 2046408.0 +140.10709 14705233.0 +150.10286 1256237.0 +152.08211 570565.0 +165.10242 2897067.0 +166.09755 407251.0 +167.10577 1091732.0 +182.12912 2661313.0 +193.13402 1554662.0 +210.15997 2414378.0 + +SCANNUMBER: 2543 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H17N3OCl2 +INCHIKEY: STMIIPIFODONDC-AWEZNQCLSA-N +SMILES: CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Hexaconazole +RETENTION_TIME: 6.793731 +PRECURSOR_MZ: 314.0833 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 16 +115.05463 149487.0 +123.00002 104704.0 +125.0157 1580755.0 +129.01041 156034.0 +136.00755 162737.0 +139.00626 458884.0 +146.97656 554008.0 +149.01559 424582.0 +150.02344 1003022.0 +153.01047 351412.0 +158.97679 7629371.0 +170.97658 545468.0 +172.99223 112377.0 +174.97166 740773.0 +184.99236 690533.0 +188.98734 151249.0 + +SCANNUMBER: 3476 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C18H24N3OCl +INCHIKEY: QTYCMDBMOLSEAM-UHFFFAOYSA-N +SMILES: CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Ipconazole +RETENTION_TIME: 7.112235 +PRECURSOR_MZ: 334.1694 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 18 +89.03882 79221.0 +95.08585 152078.0 +109.10148 351087.0 +115.05463 110112.0 +116.06245 125067.0 +125.01532 7756546.0 +128.06239 168573.0 +130.078 83461.0 +139.03134 219182.0 +142.07797 176298.0 +149.01559 120448.0 +151.03107 544953.0 +155.06064 99629.0 +156.09335 164234.0 +163.0309 672001.0 +165.04663 173374.0 +177.04655 269267.0 +191.06258 291856.0 + +SCANNUMBER: 3161 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C17H22N3OCl +INCHIKEY: XWPZUHJBOLQNMN-UHFFFAOYSA-N +SMILES: OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Metconazole +RETENTION_TIME: 7.017605 +PRECURSOR_MZ: 320.1538 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 13 +95.08585 468079.0 +107.08563 155599.0 +125.01532 7873925.0 +128.06239 109318.0 +139.0309 414801.0 +141.07028 83342.0 +142.07797 413140.0 +151.03107 437268.0 +156.09335 90865.0 +163.0309 398692.0 +165.04663 82686.0 +177.04655 645875.0 +191.06258 194319.0 + +SCANNUMBER: 1883 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C17H12N2OClF +INCHIKEY: SAPGTCDSBGMXCD-KRWDZBQOSA-N +SMILES: Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Nuarimol +RETENTION_TIME: 6.452959 +PRECURSOR_MZ: 315.0705 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 59 +113.03991 15277.0 +123.02419 689099.0 +123.03554 68936.0 +128.04956 14564.0 +129.01041 14843.0 +133.0451 22041.0 +138.99483 1332636.0 +139.00581 94456.0 +140.02657 19300.0 +146.06032 14189.0 +148.05606 39683.0 +149.01559 14981.0 +155.06064 19858.0 +156.06824 55221.0 +157.07619 36997.0 +164.0265 18608.0 +175.06673 21221.0 +176.05058 19072.0 +177.06996 49682.0 +183.0555 30209.0 +183.06081 88118.0 +184.06332 19768.0 +184.06868 59202.0 +196.06854 97299.0 +197.07671 61139.0 +203.0621 35166.0 +204.06998 19803.0 +204.08092 49291.0 +205.06487 29754.0 +207.06059 882384.0 +208.0686 634275.0 +209.07669 25592.0 +217.0218 165488.0 +219.03754 41019.0 +222.07198 384808.0 +223.03162 30017.0 +223.0799 43854.0 +224.08748 416242.0 +225.07111 247098.0 +225.09467 22048.0 +231.03761 14704.0 +232.07594 99246.0 +234.07179 197210.0 +235.032 192527.0 +235.05521 28642.0 +235.07939 264307.0 +236.06332 486776.0 +242.08463 14147.0 +243.03766 1030291.0 +250.06654 105369.0 +251.07462 143926.0 +251.0981 73184.0 +252.08234 1413294.0 +260.06421 35847.0 +261.08243 111553.0 +262.0907 121243.0 +263.09796 32958.0 +269.04013 16405.0 +270.04846 16960.0 + +SCANNUMBER: 1764 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C15H20N3OCl +INCHIKEY: RMOGWMIKYWRTKW-UONOGXRCSA-N +SMILES: OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Paclobutrazol +RETENTION_TIME: 6.358851 +PRECURSOR_MZ: 294.1362 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 22 +87.0807 394679.0 +89.03882 144548.0 +91.05441 100589.0 +95.04928 72012.0 +102.04659 60868.0 +103.05439 512214.0 +113.0154 191248.0 +115.0543 61507.0 +116.06211 61856.0 +125.01532 6037114.0 +126.01882 85997.0 +127.01254 4019573.0 +129.07021 226797.0 +130.078 602958.0 +137.01562 331896.0 +139.0309 780894.0 +140.99162 137268.0 +141.00285 65567.0 +141.01048 108664.0 +151.03107 202825.0 +165.04663 986782.0 +173.50876 86407.0 + +SCANNUMBER: 2459 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C13H15N3Cl2 +INCHIKEY: WKBPZYKAUNRMKP-JTQLQIEISA-N +SMILES: CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Penconazole +RETENTION_TIME: 6.747501 +PRECURSOR_MZ: 284.0724 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 5 +102.04659 746383.0 +122.99965 1405085.0 +137.01562 2859486.0 +158.97626 62049868.0 +172.99223 3885430.0 + +SCANNUMBER: 3131 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C15H17N3O2Cl2 +INCHIKEY: STJLVHWMYQXCPB-UHFFFAOYSA-N +SMILES: CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Propiconazole +RETENTION_TIME: 6.999194 +PRECURSOR_MZ: 342.0777 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 5 +122.99965 303053.0 +158.97626 24240670.0 +172.9556 1323126.0 +186.97108 391981.0 +190.96622 431621.0 + +SCANNUMBER: 2993 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C16H22N3OCl +INCHIKEY: PXMNMQRDXWABCY-INIZCTEOSA-N +SMILES: Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Tebuconazole +RETENTION_TIME: 6.933391 +PRECURSOR_MZ: 308.1532 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 15 +89.03882 78455.0 +103.05439 150981.0 +115.0543 806550.0 +116.06211 1104744.0 +125.01532 7312966.0 +129.07021 192428.0 +130.078 394675.0 +133.06488 89665.0 +137.01562 81241.0 +139.0309 552019.0 +143.06068 143813.0 +144.09352 109186.0 +151.03107 2225088.0 +165.04663 474739.0 +179.0621 93619.0 + +SCANNUMBER: 1845 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C13H11N3OCl2F4 +INCHIKEY: LQDARGUHUSPFNL-QMMMGPOBSA-N +SMILES: Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Tetraconazole +RETENTION_TIME: 6.434036 +PRECURSOR_MZ: 372.0302 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 6 +115.05463 210733.0 +149.01559 493803.0 +150.02344 1143618.0 +158.97679 15780315.0 +176.96693 301907.0 +184.99236 249943.0 + +SCANNUMBER: 2640 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C15H15N3OClF3 +INCHIKEY: HSMVPDGQOIQYSR-UHFFFAOYSA-N +SMILES: CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Triflumizole +RETENTION_TIME: 6.821252 +PRECURSOR_MZ: 346.094 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 2 +278.05542 29552484.0 +346.09351 955540.0 + +SCANNUMBER: 2549 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C17H20N3OCl +INCHIKEY: PPDBOQMNKNNODG-QGZVFWFLSA-N +SMILES: OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Triticonazole +RETENTION_TIME: 6.793731 +PRECURSOR_MZ: 318.1369 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 59 +89.03882 57349.0 +91.05464 43853.0 +95.04953 68354.0 +95.08585 78735.0 +105.04505 52373.0 +105.07019 44975.0 +109.06509 75668.0 +109.10148 51915.0 +113.01572 53023.0 +115.05463 68376.0 +123.0806 45319.0 +124.08866 67815.0 +125.0157 4347652.0 +127.01254 310325.0 +128.06239 303332.0 +130.078 46406.0 +138.99483 44710.0 +139.03134 105057.0 +141.0033 76537.0 +141.01048 71845.0 +141.07028 162099.0 +142.07797 64263.0 +145.0649 84426.0 +149.01559 164192.0 +150.97079 108504.0 +151.01263 78052.0 +151.03107 81877.0 +152.0202 168874.0 +152.06247 59642.0 +153.06992 138585.0 +154.07816 168480.0 +155.00728 52088.0 +155.06064 174636.0 +155.07307 63253.0 +155.08603 105852.0 +156.09389 497246.0 +160.97346 52002.0 +161.97681 59631.0 +162.0233 93274.0 +162.97058 1449389.0 +163.0309 743940.0 +165.04663 51233.0 +165.06996 567265.0 +166.07343 191274.0 +167.0768 126513.0 +167.08606 45824.0 +174.97041 93433.0 +175.0313 553302.0 +176.03931 76155.0 +177.04655 73758.0 +178.96568 128779.0 +181.10179 157033.0 +185.07611 76498.0 +188.98663 142622.0 +189.04662 686868.0 +189.05568 66741.0 +190.04179 48399.0 +191.06258 581232.0 +196.12456 74697.0 + +SCANNUMBER: 3229 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C43H69NO10 +INCHIKEY: KWVYSEWJJXXTEZ-GDMNSMANSA-N +SMILES: CCOC1C(OC)C(OC2CC3C(C2)C(=CC2C3C=C3C2CC(=O)OC(CC)CCCC(C(C3=O)C)OC2CCC(C(O2)C)N(C)C)C)OC(C1OC)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Spinetoram L +RETENTION_TIME: 6.970665 +PRECURSOR_MZ: 760.5021 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 21 +85.06505 76410.0 +87.04429 159491.0 +95.04928 101292.0 +97.06514 990457.0 +98.09655 3217928.0 +99.04415 293676.0 +99.08067 604833.0 +101.06004 88798.0 +111.04435 94328.0 +115.0755 369305.0 +124.11241 164399.0 +125.05997 306356.0 +127.07556 185334.0 +142.12299 6861919.0 +157.08623 113064.0 +160.13321 150610.0 +169.10155 133452.0 +173.50752 93996.0 +183.11732 117521.0 +211.11166 121662.0 +213.09132 89441.0 + +SCANNUMBER: 3373 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C49H75NO13 +INCHIKEY: GCKZANITAMOIAR-XWVCPFKXSA-N +SMILES: CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Emamectin benzoate +RETENTION_TIME: 6.999389 +PRECURSOR_MZ: 886.5328 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 11 +95.04928 292923.0 +98.06031 268499.0 +108.08107 688810.0 +109.10148 229513.0 +114.0916 233366.0 +119.08569 201386.0 +123.11689 375128.0 +126.09174 1876739.0 +140.10709 213152.0 +158.11794 18414448.0 +173.50876 230972.0 + +SCANNUMBER: 1283 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C20H33NO +INCHIKEY: RYAUSSKQMZRMAI-ALOPSCKCSA-N +SMILES: CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Fenpropimorph +RETENTION_TIME: 4.613603 +PRECURSOR_MZ: 304.2642 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 14 +91.05441 1025363.0 +98.09655 5764430.0 +102.09142 427096.0 +105.0699 3838997.0 +107.08563 608609.0 +116.10709 2962134.0 +117.06997 1187727.0 +119.08569 5923314.0 +130.1226 4460902.0 +132.09351 5501752.0 +145.10147 350602.0 +147.11678 29169826.0 +161.13254 881881.0 +304.26379 2555976.0 + +SCANNUMBER: 4501 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C21H24O4Cl2 +INCHIKEY: DTDSAWVUFPGDMX-UHFFFAOYSA-N +SMILES: CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Spirodiclofen +RETENTION_TIME: 7.279784 +PRECURSOR_MZ: 411.1127 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 3 +313.03357 548684.0 +313.03952 12618725.0 +411.11246 2380661.0 + +SCANNUMBER: 2899 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C41H65NO10 +INCHIKEY: SRJQTHAZUNRMPR-SFGMUSMWSA-N +SMILES: CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=CC1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Spinosad +RETENTION_TIME: 6.884336 +PRECURSOR_MZ: 732.4695 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 24 +85.06505 290872.0 +95.08585 281431.0 +97.06514 4107321.0 +98.09655 11811636.0 +99.04415 1980639.0 +99.08067 1702591.0 +101.05976 1777858.0 +113.05991 355791.0 +115.0755 428942.0 +124.11241 549097.0 +125.05997 1372437.0 +129.09106 504378.0 +142.12299 24420248.0 +145.08598 799808.0 +155.08551 1085827.0 +157.08623 650576.0 +160.13321 457492.0 +169.10155 538427.0 +173.50937 310025.0 +183.08075 246373.0 +197.09599 753984.0 +199.07574 416158.0 +201.0916 354498.0 +225.09103 339682.0 + +SCANNUMBER: 1978 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C21H27NO5 +INCHIKEY: CLSVJBIHYWPGQY-UHFFFAOYSA-N +SMILES: CCOC(=O)OC1=C(C(=NC21CCC(CC2)OC)O)c1cc(C)ccc1C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Spirotetramat +RETENTION_TIME: 6.637813 +PRECURSOR_MZ: 374.1972 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 25 +117.07031 3145654.0 +119.08569 1788706.0 +131.08598 559926.0 +143.08594 1443391.0 +145.06535 755443.0 +145.10147 3741174.0 +147.08087 660014.0 +155.08603 1939864.0 +157.10155 488130.0 +160.11253 518572.0 +169.10155 615151.0 +173.06003 2045691.0 +173.09608 1047769.0 +182.10933 614118.0 +183.11732 922964.0 +188.10699 1101991.0 +192.09375 469162.0 +197.13313 1231311.0 +207.11739 667038.0 +216.10236 45921764.0 +225.12729 615992.0 +244.13345 5845476.0 +253.12317 483222.0 +270.14972 5260680.0 +302.17508 467268.0 + +SCANNUMBER: 2785 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C42H69NO10 +INCHIKEY: GOENIMGKWNZVDA-RWGFPKGXSA-N +SMILES: CCOC1C(OC)C(OC2CC3C(C2)C2C=C4C(C2CC3)CC(=O)OC(CC)CCCC(C(C4=O)C)OC2CCC(C(O2)C)N(C)C)OC(C1OC)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Spinetoram J +RETENTION_TIME: 6.875065 +PRECURSOR_MZ: 748.4996 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 19 +87.04429 367892.0 +95.04928 288081.0 +97.06488 2777411.0 +98.09655 8992013.0 +99.04415 801171.0 +99.08067 1598443.0 +111.04435 203657.0 +115.0755 975367.0 +124.11241 446241.0 +125.05997 894301.0 +127.07556 507677.0 +142.12299 18851726.0 +157.08623 430463.0 +157.10155 1058798.0 +160.13321 524113.0 +171.11707 230127.0 +199.11194 246050.0 +203.10715 581698.0 +217.12222 236328.0 + +SCANNUMBER: 1646 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C25H24N4F6 +INCHIKEY: IQVNEKKDSLOHHK-UHFFFAOYSA-N +SMILES: CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Hydramethylnon +RETENTION_TIME: 6.67979 +PRECURSOR_MZ: 495.1986 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 48 +86.09703 592073.0 +97.07668 1102254.0 +102.04713 162761.0 +109.07671 152336.0 +111.09241 210434.0 +112.08799 1438576.0 +112.1001 1334338.0 +113.10799 1043525.0 +126.10352 2018271.0 +127.11132 687935.0 +128.1188 2868988.0 +151.03604 3123530.0 +153.11414 318101.0 +159.04243 1900688.0 +163.12367 266550.0 +169.04726 264978.0 +171.04259 9972201.0 +178.04718 949330.0 +183.04219 978938.0 +196.0376 218268.0 +198.05374 693364.0 +209.05803 231723.0 +213.06461 1076938.0 +214.04874 274804.0 +218.05339 138241.0 +223.04858 173264.0 +225.06474 1428863.0 +238.05968 4320120.0 +239.08025 155000.0 +247.08057 319312.0 +253.14586 318558.0 +255.08643 272181.0 +267.08603 1563035.0 +270.13541 250539.0 +281.12677 392614.0 +295.14307 440522.0 +298.08517 500719.0 +298.15424 170519.0 +299.09323 317366.0 +307.14276 192450.0 +323.14941 13337730.0 +328.07541 186287.0 +334.15344 701456.0 +348.08228 404641.0 +353.0658 262110.0 +366.07346 193709.0 +368.08932 5815862.0 +495.20059 2433116.0 + +SCANNUMBER: 742 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C11H16N2O2 +INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N +SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Aminocarb_1 +RETENTION_TIME: 0.8035756 +PRECURSOR_MZ: 209.129 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 5 +120.05733 176701.0 +122.06016 1917070.0 +136.07611 928093.0 +137.08363 8823033.0 +152.10725 186336.0 + +SCANNUMBER: 1198 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C11H16N2O2 +INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N +SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Aminocarb_2 +RETENTION_TIME: 1.13997 +PRECURSOR_MZ: 209.129 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 5 +120.05733 247123.0 +122.06016 2666029.0 +136.07611 1253139.0 +137.08363 12201258.0 +152.10725 242082.0 + +SCANNUMBER: 687 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C9H20N2O2 +INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N +SMILES: CCCOC(=NCCCN(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Propamocarb_1 +RETENTION_TIME: 0.7535679 +PRECURSOR_MZ: 189.1603 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 2 +86.0966 201548.0 +102.05516 5038638.0 + +SCANNUMBER: 1108 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C9H20N2O2 +INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N +SMILES: CCCOC(=NCCCN(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Propamocarb_2 +RETENTION_TIME: 1.081971 +PRECURSOR_MZ: 189.1603 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 2 +86.0966 107829.0 +102.05516 2507023.0 + +SCANNUMBER: 711 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C11H15N3O2 +INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N +SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Formetanate_1 +RETENTION_TIME: 0.7730471 +PRECURSOR_MZ: 222.1239 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 13 +93.03365 1796.0 +107.04935 1981.0 +111.04435 82262.0 +118.04142 1927.0 +120.04462 150907.0 +121.03984 67610.0 +122.06016 5909.0 +122.75254 1678.0 +150.98424 1930.0 +165.1024 143887.0 +173.50876 2616.0 +200.05632 2056.0 +208.52768 2170.0 + +SCANNUMBER: 1161 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C11H15N3O2 +INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N +SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Formetanate_2 +RETENTION_TIME: 1.13043 +PRECURSOR_MZ: 222.1239 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 15 +91.05441 6330.0 +93.03365 27201.0 +107.04935 4024.0 +111.04435 131558.0 +115.05429 3711.0 +117.06996 5571.0 +118.04177 4476.0 +120.04462 274740.0 +121.03984 113412.0 +122.06016 7843.0 +124.07605 4049.0 +135.04427 4178.0 +145.06488 3067.0 +164.95049 3848.0 +165.1024 263802.0 + +SCANNUMBER: 1328 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H18N2O2 +INCHIKEY: YNEVBPNZHBAYOA-UHFFFAOYSA-N +SMILES: CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Mexacarbate +RETENTION_TIME: 1.682191 +PRECURSOR_MZ: 223.1443 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 5 +134.07283 2632951.0 +136.07611 26036728.0 +150.092 1572118.0 +151.09932 54847764.0 +166.12282 1541928.0 + +SCANNUMBER: 3999 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C19H21N2OCl +INCHIKEY: OGYFATSSENRIKG-UHFFFAOYSA-N +SMILES: Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Monceren +RETENTION_TIME: 7.14553 +PRECURSOR_MZ: 329.1426 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 5 +89.03881 550831.0 +94.06543 635265.0 +106.06545 446416.0 +125.01307 512150.0 +125.01532 37442116.0 + +SCANNUMBER: 2271 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C16H16N2O4 +INCHIKEY: WZJZMXBKUWKXTQ-UHFFFAOYSA-N +SMILES: CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Desmedipham +RETENTION_TIME: 6.430396 +PRECURSOR_MZ: 301.1192 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 3 +136.03947 1773399.0 +154.04993 1002798.0 +182.08162 6480130.0 + +SCANNUMBER: 2458 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C16H16N2O4 +INCHIKEY: IDOWTHOLJBTAFI-UHFFFAOYSA-N +SMILES: COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Phenmedipham +RETENTION_TIME: 6.570995 +PRECURSOR_MZ: 301.1185 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 2 +136.03947 2596929.0 +168.06587 7038054.0 +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/convert/harmonized_msp_peakcomments_out.msp Tue Jun 27 14:25:01 2023 +0000 @@ -0,0 +1,6038 @@ +SCANNUMBER: 1161 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C4H10NO3PS +INCHIKEY: YASYVMFAVPKPKE-SECBINFHSA-N +SMILES: COP(=O)(N=C(O)C)SC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Acephate +RETENTION_TIME: 1.232997 +PRECURSOR_MZ: 184.0194 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 16 +90.09368 1128.0 +93.11512 1241.0 +95.10279 1118.0 +101.31465 1152.0 +102.90688 1322.0 +103.98039 1201.0 +112.01607 12289.0 +112.99994 38027.0 +115.00399 1634.0 +124.98121 922.0 +128.97701 9208.0 +132.57193 1350.0 +135.84808 1428.0 +142.99275 16419.0 +147.94205 1750.0 +173.5094 2353.0 + +SCANNUMBER: 2257 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H11NO2 +INCHIKEY: CVXBEEMKQHEXEN-UHFFFAOYSA-N +SMILES: CN=C(Oc1cccc2c1cccc2)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Carbaryl +RETENTION_TIME: 5.259445 +PRECURSOR_MZ: 202.0863 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 1 +145.06491 1326147.0 "Theoretical m/z 145.064787, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=2C=CC=CC12, Annotation [C10H8O+H]+, Rule of HR True" + +SCANNUMBER: 1516 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C8H16NO5P +INCHIKEY: VEENJGZXVHKXNB-UHFFFAOYSA-N +SMILES: COP(=O)(OC(=CC(=O)N(C)C)C)OC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Dicrotophos +RETENTION_TIME: 2.025499 +PRECURSOR_MZ: 238.0844 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 5 +112.074 102027.0 +112.07591 9070987.0 "Theoretical m/z 112.075687, Mass diff 0 (1.99 ppm), SMILES O=C(C=CC)N(C)C, Annotation [C6H11NO-H]+, Rule of HR True" +127.01563 3230337.0 "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True" +193.02605 7897744.0 "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=CC=C(OP(=O)(OC)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True" +238.08437 2973124.0 "Theoretical m/z 238.083891, Mass diff 0 (2.01 ppm), SMILES O=C(C=C(OP(=O)(OC)OC)C)N(C)C, Annotation [C8H16NO5P+H]+, Rule of HR True" + +SCANNUMBER: 1865 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C5H12NO3PS2 +INCHIKEY: MCWXGJITAZMZEV-UHFFFAOYSA-N +SMILES: CN=C(CSP(=S)(OC)OC)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Dimethoate +RETENTION_TIME: 2.866696 +PRECURSOR_MZ: 230.0072 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 8 +88.0219 548446.0 "Theoretical m/z 88.021549, Mass diff 0 (3.99 ppm), SMILES SCC=NC, Annotation [C3H7NS-H]+, Rule of HR True" +124.98233 183861.0 "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True" +142.99275 722053.0 "Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS" +156.95422 80792.0 "Theoretical m/z 156.954136, Mass diff 0 (0.54 ppm), SMILES S=P(S)(OC)OC, Annotation [C2H7O2PS2-H]+, Rule of HR True" +170.97 1426256.0 "Theoretical m/z 170.969791, Mass diff 0 (1.22 ppm), SMILES S=P(OC)(OC)SC, Annotation [C3H9O2PS2-H]+, Rule of HR True" +197.98123 240915.0 "Theoretical m/z 197.980686, Mass diff 0.001 (2.75 ppm), SMILES S=P(OC)SCC(O)=NC, Annotation [C4H10NO2PS2-H]+, Rule of HR True" +198.96501 5415933.0 "Theoretical m/z 198.965248, Mass diff 0 (0 ppm), Formula C4H8O3PS2" +230.00722 497851.0 "Theoretical m/z 230.006895, Mass diff 0 (1.41 ppm), SMILES S=P(OC)(OC)SCC(O)=NC, Annotation [C5H12NO3PS2+H]+, Rule of HR True" + +SCANNUMBER: 3852 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C21H22NO4Cl +INCHIKEY: QNBTYORWCCMPQP-UHFFFAOYSA-N +SMILES: COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Dimethomorph +RETENTION_TIME: 7.060486 +PRECURSOR_MZ: 388.1316 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 22 +114.05532 468862.0 "Theoretical m/z 114.054958, Mass diff 0 (3.17 ppm), SMILES O=CN1CCOCC1, Annotation [C5H9NO2-H]+, Rule of HR True" +125.01571 886745.0 "Theoretical m/z 125.015255, Mass diff 0 (3.64 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" +138.99484 4138370.0 "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO" +155.0705 425164.0 "Theoretical m/z 155.070819, Mass diff 0 (0 ppm), Formula C8H11O3" +165.05519 15513399.0 "Theoretical m/z 165.055169, Mass diff -0.001 (0 ppm), Formula C9H9O3" +165.06543 350695.0 +195.08057 386226.0 "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O" +215.0262 490061.0 "Theoretical m/z 215.026368, Mass diff 0 (0 ppm), Formula C13H8ClO" +223.07544 702025.0 "Theoretical m/z 223.075837, Mass diff 0 (1.78 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(C)CC, Annotation [C12H14ClNO]+, Rule of HR False" +227.02576 230514.0 "Theoretical m/z 227.026368, Mass diff 0 (0 ppm), Formula C14H8ClO" +229.04225 216308.0 "Theoretical m/z 229.041467, Mass diff 0.001 (3.42 ppm), SMILES ClC1=CC=C(C=C1)CC2=CC=C(OC)C=C2, Annotation [C14H13ClO-3H]+, Rule of HR True" +235.07555 241142.0 "Theoretical m/z 235.075842, Mass diff 0 (1.24 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO-2H]+, Rule of HR False" +238.09914 1323577.0 "Theoretical m/z 238.099317, Mass diff 0 (0.75 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO+H]+, Rule of HR True" +242.04929 2449236.0 +243.02142 891584.0 "Theoretical m/z 243.021282, Mass diff -0.001 (0 ppm), Formula C14H8ClO2" +257.03726 578874.0 "Theoretical m/z 257.036371, Mass diff 0.001 (3.46 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(O)=C2, Annotation [C15H13ClO2-3H]+, Rule of HR True" +258.04443 3232295.0 +266.0943 358273.0 "Theoretical m/z 266.093756, Mass diff 0.001 (2.04 ppm), SMILES O=CC=C(C=1C=CC=CC1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H16O3-2H]+, Rule of HR False" +270.04492 608851.0 +273.06772 3866006.0 "Theoretical m/z 273.067676, Mass diff 0 (0.16 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(OC)=C2, Annotation [C16H15ClO2-H]+, Rule of HR True" +286.03912 483547.0 +301.06311 4060551.0 "Theoretical m/z 301.06261, Mass diff 0 (1.66 ppm), SMILES O=CC=C(C1=CC=C(Cl)C=C1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H15ClO3-H]+, Rule of HR True" + +SCANNUMBER: 1009 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C2H8NO2PS +INCHIKEY: NNKVPIKMPCQWCG-ZCFIWIBFSA-N +SMILES: COP(=O)(SC)N +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Methamidophos +RETENTION_TIME: 1.153307 +PRECURSOR_MZ: 142.0089 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 4 +98.00042 37721.0 +109.98272 71172.0 "Theoretical m/z 109.982395, Mass diff 0 (2.96 ppm), SMILES O=P(SC)N, Annotation [CH6NOPS-H]+, Rule of HR True" +112.01607 2867923.0 +127.99321 75837.0 "Theoretical m/z 127.992964, Mass diff 0 (1.92 ppm), SMILES O=P(S)(OC)N, Annotation [CH6NO2PS+H]+, Rule of HR True" + +SCANNUMBER: 1924 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C7H13O6P +INCHIKEY: GEPDYQSQVLXLEU-UHFFFAOYSA-N +SMILES: COC(=O)C=C(OP(=O)(OC)OC)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Mevinphos +RETENTION_TIME: 2.876307 +PRECURSOR_MZ: 225.0525 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 4 +99.04416 295529.0 "Theoretical m/z 99.044056, Mass diff 0 (1.05 ppm), SMILES O=C(OC)C=CC, Annotation [C5H8O2-H]+, Rule of HR True" +127.01563 1960973.0 "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True" +193.02605 1150190.0 "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=C(OC)C=C(OP(=O)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True" +225.05209 101872.0 "Theoretical m/z 225.052259, Mass diff 0 (0.75 ppm), SMILES O=C(OC)C=C(OP(=O)(OC)OC)C, Annotation [C7H13O6P+H]+, Rule of HR True" + +SCANNUMBER: 1246 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C5H12NO4PS +INCHIKEY: PZXOQEXFMJCDPG-UHFFFAOYSA-N +SMILES: CN=C(CSP(=O)(OC)OC)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Omethoate +RETENTION_TIME: 1.33423 +PRECURSOR_MZ: 214.0303 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 5 +104.01654 86844.0 "Theoretical m/z 104.01646, Mass diff 0 (0.77 ppm), SMILES OC(=NC)CS, Annotation [C3H7NOS-H]+, Rule of HR True" +124.98233 194375.0 "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES O=P(OC)SC, Annotation [C2H7O2PS-H]+, Rule of HR True" +127.01563 4696021.0 "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P" +128.97701 47970.0 "Theoretical m/z 128.97698, Mass diff 0 (0.23 ppm), SMILES O=P(O)(S)OC, Annotation [CH5O3PS+H]+, Rule of HR True" +142.99275 4310988.0 "Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES O=P(S)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True" + +SCANNUMBER: 5447 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C16H20O6P2S3 +INCHIKEY: WWJZWCUNLNYYAU-UHFFFAOYSA-N +SMILES: COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Temephos +RETENTION_TIME: 7.736881 +PRECURSOR_MZ: 466.9978 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 44 +124.98233 218400.0 "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True" +125.00596 124192.0 "Theoretical m/z 125.005565, Mass diff 0 (3.16 ppm), SMILES OC1=CC=C(S)C=C1, Annotation [C6H6OS-H]+, Rule of HR True" +127.01563 590561.0 "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P" +139.02167 79978.0 "Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS" +139.05467 105470.0 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +140.95975 428071.0 "Theoretical m/z 140.959768, Mass diff -0.001 (0 ppm), Formula C2H6OPS2" +142.99275 7482486.0 "Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES S=P(O)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True" +154.99849 619650.0 "Theoretical m/z 154.998917, Mass diff 0 (0 ppm), Formula C7H7S2" +157.00861 365474.0 "Theoretical m/z 157.008827, Mass diff 0 (0 ppm), Formula C3H10O3PS" +171.02641 502869.0 "Theoretical m/z 171.026846, Mass diff 0 (0 ppm), Formula C11H7S" +172.03448 151150.0 +183.02695 176056.0 "Theoretical m/z 183.0263, Mass diff 0.001 (3.55 ppm), SMILES S(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C12H10S-3H]+, Rule of HR True" +184.03453 206568.0 +187.02121 240339.0 "Theoretical m/z 187.021761, Mass diff 0 (0 ppm), Formula C11H7OS" +199.02151 245544.0 "Theoretical m/z 199.021219, Mass diff 0 (1.46 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-3H]+, Rule of HR True" +200.02902 385101.0 +201.03729 198527.0 "Theoretical m/z 201.036869, Mass diff 0 (2.1 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-H]+, Rule of HR True" +211.03268 88063.0 "Theoretical m/z 211.032278, Mass diff -0.001 (0 ppm), Formula C3H17O4P2S" +215.01689 538632.0 "Theoretical m/z 215.016122, Mass diff 0.001 (3.57 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-3H]+, Rule of HR True" +217.03214 259530.0 "Theoretical m/z 217.031772, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-H]+, Rule of HR True" +218.98798 87371.0 "Theoretical m/z 218.988091, Mass diff 0 (0 ppm), Formula C7H8O4PS" +219.02972 94609.0 "Theoretical m/z 219.029348, Mass diff -0.001 (0 ppm), Formula C11H7O5" +230.99336 108101.0 "Theoretical m/z 230.993832, Mass diff 0 (0 ppm), Formula C12H7OS2" +232.03233 244260.0 +233.00958 88058.0 "Theoretical m/z 233.010484, Mass diff 0 (0 ppm), Formula C2H18O4PS3" +247.02538 224924.0 "Theoretical m/z 247.026134, Mass diff 0 (0 ppm), Formula C3H20O4PS3" +248.03291 127038.0 +261.98486 132283.0 +262.99268 185876.0 "Theoretical m/z 262.993177, Mass diff 0 (0 ppm), Formula C12H8O3PS" +264.00052 186556.0 +278.98856 208891.0 "Theoretical m/z 278.988091, Mass diff -0.001 (0 ppm), Formula C12H8O4PS" +293.00336 81563.0 "Theoretical m/z 293.003741, Mass diff 0 (0 ppm), Formula C13H10O4PS" +293.99384 84250.0 +294.96494 87413.0 "Theoretical m/z 294.965248, Mass diff 0 (0 ppm), Formula C12H8O3PS2" +296.99844 481380.0 "Theoretical m/z 296.998656, Mass diff 0 (0 ppm), Formula C12H10O5PS" +298.0065 151600.0 +311.01453 119733.0 "Theoretical m/z 311.015175, Mass diff 0 (0 ppm), Formula C14H16PS3" +313.01282 181581.0 "Theoretical m/z 313.01164, Mass diff 0.001 (3.77 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)OC, Annotation [C13H13O3PS2+H]+, Rule of HR True" +327.99893 299098.0 +341.00787 2218540.0 "Theoretical m/z 341.00658, Mass diff 0.001 (3.78 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)(OC)OC, Annotation [C14H15O4PS2-H]+, Rule of HR True" +342.01566 293721.0 +356.03104 227870.0 +357.03922 75786.0 "Theoretical m/z 357.038413, Mass diff -0.001 (0 ppm), Formula C15H18O4PS2" +387.9765 125383.0 + +SCANNUMBER: 1625 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C4H8O4Cl3P +INCHIKEY: NFACJZMKEDPNKN-VKHMYHEASA-N +SMILES: COP(=O)(C(C(Cl)(Cl)Cl)O)OC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Trichlorfon +RETENTION_TIME: 2.242985 +PRECURSOR_MZ: 256.9308 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 4 +93.01007 104589.0 +97.00512 72293.0 "Theoretical m/z 97.004911, Mass diff 0 (2.15 ppm), SMILES O=P(O)OC, Annotation [CH5O3P+H]+, Rule of HR True" +112.99994 32292.0 "Theoretical m/z 113.00037, Mass diff 0 (0 ppm), Formula CH6O4P" +127.01563 3150219.0 "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)CO, Annotation [C2H7O4P+H]+, Rule of HR True" + +SCANNUMBER: 2002 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C8H18NO4PS2 +INCHIKEY: LESVOLZBIFDZGS-ZETCQYMHSA-N +SMILES: CN=C(C(SCCSP(=O)(OC)OC)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Vamidothion +RETENTION_TIME: 2.914602 +PRECURSOR_MZ: 288.0491 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 3 +118.03215 464396.0 "Theoretical m/z 118.032108, Mass diff 0 (0.36 ppm), SMILES OC(=NC)C(S)C, Annotation [C4H9NOS-H]+, Rule of HR True" +146.06366 10321336.0 "Theoretical m/z 146.063404, Mass diff 0 (1.75 ppm), SMILES OC(=NC)C(SCC)C, Annotation [C6H13NOS-H]+, Rule of HR True" +288.04907 1456244.0 "Theoretical m/z 288.04875, Mass diff 0 (1.11 ppm), SMILES O=P(OC)(OC)SCCSC(C(O)=NC)C, Annotation [C8H18NO4PS2+H]+, Rule of HR True" + +SCANNUMBER: 1209 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C7H14N2O4S +INCHIKEY: YRRKLBAKDXSTNC-UHFFFAOYSA-N +SMILES: CN=C(ON=CC(S(=O)(=O)C)(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Aldicarb sulfone +RETENTION_TIME: 1.483623 +PRECURSOR_MZ: 223.075 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 9 +86.06018 763151.0 "Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=CC(C)C, Annotation [C4H9NO-H]+, Rule of HR True" +106.03234 330646.0 "Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS" +120.04782 16624.0 "Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS" +148.03964 11931.0 +148.04301 1170924.0 "Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C=N)(C)C, Annotation [C5H11NO2S-H]+, Rule of HR True" +166.05334 738329.0 "Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C=NO)(C)C, Annotation [C5H11NO3S+H]+, Rule of HR True" +208.9567 12192.0 +223.06381 99297.0 +223.07454 90546.0 "Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C=NOC(O)=NC)(C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True" + +SCANNUMBER: 4766 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C20H30N2O5S +INCHIKEY: FYZBOYWSHKHDMT-UHFFFAOYSA-N +SMILES: CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Benfuracarb +RETENTION_TIME: 7.163228 +PRECURSOR_MZ: 411.1956 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 22 +90.03748 30498.0 "Theoretical m/z 90.037197, Mass diff 0 (3.15 ppm), SMILES SNC(C)C, Annotation [C3H9NS-H]+, Rule of HR True" +102.00096 69259.0 "Theoretical m/z 102.00136, Mass diff 0 (0 ppm), Formula C3H4NOS" +109.02874 31641.0 "Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True" +111.08049 29319.0 "Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O" +112.07591 44046.0 "Theoretical m/z 112.075693, Mass diff 0 (1.94 ppm), SMILES O=CCCNC(C)C, Annotation [C6H13NO-3H]+, Rule of HR True" +115.05431 43630.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.07085 30236.0 "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES O=C(OCC)CCN, Annotation [C5H11NO2-H]+, Rule of HR True" +125.00558 53990.0 "Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS" +133.0649 58728.0 "Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True" +137.05998 23811.0 "Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True" +143.04921 51685.0 "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O" +144.05734 107852.0 +149.04198 61180.0 "Theoretical m/z 149.042496, Mass diff 0 (0 ppm), Formula C9H9S" +153.0369 175741.0 "Theoretical m/z 153.037411, Mass diff 0 (0 ppm), Formula C8H9OS" +158.11797 70456.0 "Theoretical m/z 158.117557, Mass diff 0 (2.61 ppm), SMILES O=C(OCC)CCNC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True" +161.06012 99721.0 "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2" +162.0676 971826.0 "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False" +167.01654 45521.0 "Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S" +167.05246 131346.0 "Theoretical m/z 167.053061, Mass diff 0 (0 ppm), Formula C9H11OS" +171.0114 23364.0 "Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S" +177.03709 172641.0 "Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS" +195.04765 2265269.0 "Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S" + +SCANNUMBER: 1209 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C7H14N2O4S +INCHIKEY: CTJBHIROCMPUKL-HOITVRGQSA-N +SMILES: CN=C(ON=C(C(S(=O)(=O)C)C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Butoxycarboxim +RETENTION_TIME: 1.483623 +PRECURSOR_MZ: 223.075 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 9 +86.06018 763151.0 "Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=C(C)CC, Annotation [C4H9NO-H]+, Rule of HR True" +106.03234 330646.0 "Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS" +120.04782 16624.0 "Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS" +148.03964 11931.0 +148.04301 1170924.0 "Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C(=N)C)C, Annotation [C5H11NO2S-H]+, Rule of HR True" +166.05334 738329.0 "Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C(=NO)C)C, Annotation [C5H11NO3S+H]+, Rule of HR True" +208.9567 12192.0 +223.06381 99297.0 +223.07454 90546.0 "Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C(=NOC(O)=NC)C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True" + +SCANNUMBER: 4928 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C18H26N2O5S +INCHIKEY: HAWJXYBZNNRMNO-UHFFFAOYSA-N +SMILES: CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Furathiocarb +RETENTION_TIME: 7.19165 +PRECURSOR_MZ: 383.1642 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 49 +87.02665 170322.0 "Theoretical m/z 87.026846, Mass diff 0 (0 ppm), Formula C4H7S" +90.03748 426298.0 "Theoretical m/z 90.037745, Mass diff 0 (0 ppm), Formula C3H8NS" +91.05442 232061.0 "Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +95.04954 175219.0 "Theoretical m/z 95.049139, Mass diff 0 (4.22 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" +97.01102 504855.0 "Theoretical m/z 97.011196, Mass diff 0 (0 ppm), Formula C5H5S" +105.0702 848188.0 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.04936 404555.0 "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-H]+, Rule of HR True" +107.08593 329012.0 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" +109.02874 370826.0 "Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True" +109.0651 289619.0 "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True" +111.0808 200502.0 "Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O" +115.05464 651489.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.06246 367386.0 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" +117.07032 300497.0 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +118.07793 135317.0 +121.06524 216247.0 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +122.03665 593314.0 "Theoretical m/z 122.036233, Mass diff 0 (3.42 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2]+, Rule of HR False" +123.04434 862460.0 "Theoretical m/z 123.044058, Mass diff 0 (2.29 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2+H]+, Rule of HR True" +125.00596 4842440.0 "Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS" +131.04935 572523.0 "Theoretical m/z 131.049142, Mass diff 0 (1.59 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-3H]+, Rule of HR True" +133.0649 1461373.0 "Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True" +134.01871 277355.0 +134.07285 254631.0 "Theoretical m/z 134.072617, Mass diff 0 (1.74 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O]+, Rule of HR False" +135.08093 991426.0 "Theoretical m/z 135.080442, Mass diff 0 (3.61 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O+H]+, Rule of HR True" +137.05998 186090.0 "Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True" +139.02167 356706.0 "Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS" +139.05775 475631.0 "Theoretical m/z 139.058146, Mass diff 0 (0 ppm), Formula C8H11S" +143.04967 427124.0 "Theoretical m/z 143.04969, Mass diff -0.001 (0 ppm), Formula C10H7O" +144.05734 1163702.0 +145.0649 273080.0 "Theoretical m/z 145.064788, Mass diff 0 (0.77 ppm), SMILES OC1=CC=CC(=C1)CC(C)C, Annotation [C10H14O-5H]+, Rule of HR True" +146.07314 822073.0 "Theoretical m/z 146.072623, Mass diff 0.001 (3.54 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-2H]+, Rule of HR False" +147.04451 460929.0 "Theoretical m/z 147.044061, Mass diff 0 (3.05 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-3H]+, Rule of HR True" +147.08089 234097.0 "Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True" +149.00584 154496.0 "Theoretical m/z 149.006111, Mass diff 0 (0 ppm), Formula C8H5OS" +149.04247 1446405.0 "Theoretical m/z 149.042496, Mass diff -0.001 (0 ppm), Formula C9H9S" +149.06004 3536863.0 "Theoretical m/z 149.059711, Mass diff 0 (2.21 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-H]+, Rule of HR True" +153.00082 192002.0 "Theoretical m/z 153.001025, Mass diff 0 (0 ppm), Formula C7H5O2S" +153.0374 1282857.0 "Theoretical m/z 153.037411, Mass diff -0.001 (0 ppm), Formula C8H9OS" +161.06012 1492726.0 "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2" +162.0676 9461931.0 "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False" +163.07562 216378.0 "Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-H]+, Rule of HR True" +164.08348 6924294.0 "Theoretical m/z 164.083176, Mass diff 0 (1.85 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2]+, Rule of HR False" +165.09103 228313.0 "Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2+H]+, Rule of HR True" +167.01654 354658.0 "Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S" +167.05304 10929155.0 "Theoretical m/z 167.053061, Mass diff -0.001 (0 ppm), Formula C9H11OS" +171.0114 128914.0 "Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S" +177.03709 3978125.0 "Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS" +180.02414 213051.0 +195.04765 11849349.0 "Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S" + +SCANNUMBER: 3333 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C10H11N3OS +INCHIKEY: RRVIAQKBTUQODI-UHFFFAOYSA-N +SMILES: CN=C(N(c1nc2c(s1)cccc2)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Methabenzthiazuron +RETENTION_TIME: 6.711947 +PRECURSOR_MZ: 222.0702 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 8 +92.0498 456372.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +109.01102 367319.0 "Theoretical m/z 109.010646, Mass diff 0 (3.43 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True" +123.01394 375280.0 +124.02193 2568680.0 "Theoretical m/z 124.021549, Mass diff 0 (3.07 ppm), SMILES SC=1C=CC=CC1N, Annotation [C6H7NS-H]+, Rule of HR True" +132.06825 123566.0 +150.02492 9399192.0 +163.03316 152108.0 "Theoretical m/z 163.032444, Mass diff 0.001 (4.39 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S-H]+, Rule of HR True" +165.04836 9598566.0 "Theoretical m/z 165.048094, Mass diff 0 (1.61 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S+H]+, Rule of HR True" + +SCANNUMBER: 1984 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C9H16N4OS +INCHIKEY: HBPDKDSFLXWOAE-UHFFFAOYSA-N +SMILES: CN=C(N(c1nnc(s1)C(C)(C)C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Tebuthiuron +RETENTION_TIME: 4.241355 +PRECURSOR_MZ: 229.1121 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 9 +88.0219 230604.0 "Theoretical m/z 88.021547, Mass diff 0 (4.01 ppm), SMILES SCN(C)C, Annotation [C3H9NS-3H]+, Rule of HR True" +89.01719 2030070.0 "Theoretical m/z 89.016796, Mass diff 0 (4.43 ppm), SMILES N=C(S)NC, Annotation [C2H6N2S-H]+, Rule of HR True" +101.04233 435137.0 "Theoretical m/z 101.041948, Mass diff 0 (3.78 ppm), SMILES SCC(C)(C)C, Annotation [C5H12S-3H]+, Rule of HR True" +116.0279 20609154.0 "Theoretical m/z 116.027693, Mass diff 0 (1.79 ppm), SMILES N=1N=C(SC1)NC, Annotation [C3H5N3S+H]+, Rule of HR True" +141.04826 319289.0 "Theoretical m/z 141.048099, Mass diff 0 (1.14 ppm), SMILES N=1N=C(SC1)C(C)(C)C, Annotation [C6H10N2S-H]+, Rule of HR True" +142.04346 1851694.0 "Theoretical m/z 142.043344, Mass diff 0 (0.82 ppm), SMILES N=CSCN(C=NC)C, Annotation [C5H11N3S-3H]+, Rule of HR True" +156.05936 1133851.0 "Theoretical m/z 156.058994, Mass diff 0 (2.35 ppm), SMILES N=1N=C(SC1N)C(C)(C)C, Annotation [C6H11N3S-H]+, Rule of HR True" +157.06721 6762498.0 +172.09081 12592908.0 "Theoretical m/z 172.0903, Mass diff 0.001 (2.97 ppm), SMILES N=1N=C(SC1NC)C(C)(C)C, Annotation [C7H13N3S+H]+, Rule of HR True" + +SCANNUMBER: 2185 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C9H8N4OS +INCHIKEY: HFCYZXMHUIHAQI-UHFFFAOYSA-N +SMILES: OC(=Nc1ccccc1)Nc1cnns1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Thidiazuron +RETENTION_TIME: 4.909884 +PRECURSOR_MZ: 221.0497 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 7 +92.04957 154355.0 "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +94.0652 188105.0 +95.04929 172328.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" +102.0123 2547264.0 "Theoretical m/z 102.012045, Mass diff 0 (2.5 ppm), SMILES N1=NC=C(S1)N, Annotation [C2H3N3S+H]+, Rule of HR True" +105.04477 127605.0 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" +120.04464 76344.0 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" +127.99126 615346.0 "Theoretical m/z 127.991302, Mass diff 0 (0.32 ppm), SMILES N=C(O)NC(SN)=C, Annotation [C3H7N3OS-5H]+, Rule of HR True" + +SCANNUMBER: 2307 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C11H15NO2S +INCHIKEY: HEZNVIYQEUHLNI-UHFFFAOYSA-N +SMILES: CCSCc1ccccc1OC(=NC)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Ethiofencarb +RETENTION_TIME: 5.074083 +PRECURSOR_MZ: 226.09 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 6 +95.04929 42106.0 "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" +105.04477 32913.0 +107.04936 243964.0 "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC=1C=CC=CC1C, Annotation [C7H8O-H]+, Rule of HR True" +120.08101 4266.0 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N" +134.0966 5759.0 "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N" +147.93529 2678.0 + +SCANNUMBER: 2724 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C11H15NO2S +INCHIKEY: YFBPRJGDJKVWAH-UHFFFAOYSA-N +SMILES: CN=C(Oc1cc(C)c(c(c1)C)SC)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Methiocarb +RETENTION_TIME: 6.352629 +PRECURSOR_MZ: 226.0899 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 4 +121.06488 799606.0 "Theoretical m/z 121.064792, Mass diff 0 (0.72 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O-H]+, Rule of HR True" +122.07284 96691.0 "Theoretical m/z 122.072617, Mass diff 0 (1.82 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O]+, Rule of HR False" +169.06853 4882474.0 "Theoretical m/z 169.068159, Mass diff 0 (2.19 ppm), SMILES OC=1C=C(C(SC)=C(C1)C)C, Annotation [C9H12OS+H]+, Rule of HR True" +226.08951 145633.0 "Theoretical m/z 226.089628, Mass diff 0 (0.52 ppm), SMILES OC(=NC)OC=1C=C(C(SC)=C(C1)C)C, Annotation [C11H15NO2S+H]+, Rule of HR True" + +SCANNUMBER: 1753 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H15NO3 +INCHIKEY: DUEPRVBVGDRKAG-UHFFFAOYSA-N +SMILES: CN=C(Oc1cccc2c1OC(C2)(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Carbofuran +RETENTION_TIME: 4.14677 +PRECURSOR_MZ: 222.1128 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 10 +91.05442 804154.0 "Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +95.04929 737907.0 "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" +105.03379 225770.0 "Theoretical m/z 105.033494, Mass diff 0 (2.82 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-3H]+, Rule of HR True" +105.04506 153330.0 +111.04436 105844.0 "Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True" +119.04944 164758.0 "Theoretical m/z 119.049142, Mass diff 0 (2.5 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-3H]+, Rule of HR True" +119.0857 227890.0 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +123.04434 10121862.0 "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OCOC=1C=CC=CC1, Annotation [C7H8O2-H]+, Rule of HR True" +137.05997 448261.0 "Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES OCOC1=CC=CC(=C1)C, Annotation [C8H10O2-H]+, Rule of HR True" +147.08089 104307.0 "Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True" + +SCANNUMBER: 4866 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C15H15N2O2Cl +INCHIKEY: IVUXTESCPZUGJC-UHFFFAOYSA-N +SMILES: Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Chloroxuron +RETENTION_TIME: 6.824893 +PRECURSOR_MZ: 291.09 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 34 +94.04169 27706.0 "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False" +98.99973 58512.0 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +106.06546 243512.0 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" +118.06519 562204.0 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" +119.07315 45536.0 "Theoretical m/z 119.073499, Mass diff 0 (0 ppm), Formula C8H9N" +120.081 78773.0 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N" +126.99488 83528.0 "Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True" +128.06239 310868.0 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.01042 87060.0 "Theoretical m/z 129.010176, Mass diff 0 (1.89 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True" +139.00583 288886.0 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" +145.0649 99810.0 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" +146.06033 24021.0 "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO" +147.06796 35662.0 "Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO" +149.01559 36207.0 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" +152.00261 21619.0 +154.06534 101982.0 "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N" +155.06065 198243.0 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" +155.07309 108829.0 "Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N" +163.03091 1196885.0 "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl" +163.08679 138657.0 "Theoretical m/z 163.086582, Mass diff 0 (1.28 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O-H]+, Rule of HR True" +164.09476 19883.0 +168.05711 61850.0 +173.50755 33783.0 +175.03131 42262.0 "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl" +182.05989 34322.0 "Theoretical m/z 182.060037, Mass diff 0 (0.81 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-3H]+, Rule of HR True" +183.06813 160230.0 "Theoretical m/z 183.067862, Mass diff 0 (1.46 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-2H]+, Rule of HR False" +190.04181 279261.0 "Theoretical m/z 190.042352, Mass diff 0 (0 ppm), Formula C11H9ClN" +191.02574 49125.0 "Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO" +211.06313 28451.0 "Theoretical m/z 211.062781, Mass diff 0 (1.65 ppm), SMILES O=CNC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C13H11NO2-2H]+, Rule of HR False" +218.03699 1977628.0 "Theoretical m/z 218.036716, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO-H]+, Rule of HR True" +219.04449 20961.0 "Theoretical m/z 219.044541, Mass diff 0 (0.23 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO]+, Rule of HR False" +233.15379 75598.0 +246.03224 40845.0 "Theoretical m/z 246.031635, Mass diff 0.001 (2.46 ppm), SMILES O=CNC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1, Annotation [C13H10ClNO2-H]+, Rule of HR True" +249.18484 96150.0 + +SCANNUMBER: 2586 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C10H13N2OCl +INCHIKEY: JXCGFZXSOMJFOA-UHFFFAOYSA-N +SMILES: OC(=Nc1ccc(c(c1)Cl)C)N(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Chlortoluron +RETENTION_TIME: 5.193264 +PRECURSOR_MZ: 213.0795 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 14 +89.03883 57032.0 "Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" +95.04929 125786.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" +96.04461 17062.0 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO" +98.99973 31149.0 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +104.04956 355337.0 "Theoretical m/z 104.049478, Mass diff 0 (0.79 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-3H]+, Rule of HR True" +105.04477 72262.0 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" +105.05748 49060.0 "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-2H]+, Rule of HR False" +113.01541 282031.0 "Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True" +125.01533 380427.0 "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True" +132.04463 44913.0 "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-3H]+, Rule of HR True" +133.05254 86668.0 "Theoretical m/z 133.052222, Mass diff 0 (2.39 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-2H]+, Rule of HR False" +140.02612 1662428.0 "Theoretical m/z 140.026157, Mass diff 0 (0.26 ppm), SMILES ClC1=CC(N)=CC=C1C, Annotation [C7H8ClN-H]+, Rule of HR True" +153.02165 91587.0 "Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2" +168.02145 83345.0 "Theoretical m/z 168.021076, Mass diff 0 (2.23 ppm), SMILES ClC1=CC(N=CO)=CC=C1C, Annotation [C8H8ClNO-H]+, Rule of HR True" + +SCANNUMBER: 2273 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C11H22N2O +INCHIKEY: DQZCVNGCTZLGAQ-UHFFFAOYSA-N +SMILES: CN(C(=NC1CCCCCCC1)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Cycluron +RETENTION_TIME: 5.00998 +PRECURSOR_MZ: 199.1809 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 4 +89.07108 1303776.0 "Theoretical m/z 89.070936, Mass diff 0 (1.62 ppm), SMILES N=C(O)N(C)C, Annotation [C3H8N2O+H]+, Rule of HR True" +111.11694 18709.0 "Theoretical m/z 111.116825, Mass diff 0 (1.04 ppm), SMILES C1CCCCCCC1, Annotation [C8H16-H]+, Rule of HR True" +147.92079 14411.0 +147.93768 15209.0 + +SCANNUMBER: 3582 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H21NO4 +INCHIKEY: LNJNFVJKDJYTEU-UHFFFAOYSA-N +SMILES: CCOc1cc(ccc1OCC)N=C(OC(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Diethofencarb +RETENTION_TIME: 6.124817 +PRECURSOR_MZ: 268.1547 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 7 +152.07103 98482.0 "Theoretical m/z 152.070606, Mass diff 0 (2.79 ppm), SMILES OC1=CC(N)=CC=C1OCC, Annotation [C8H11NO2-H]+, Rule of HR True" +180.06563 117586.0 "Theoretical m/z 180.065525, Mass diff 0 (0.58 ppm), SMILES OC(O)=NC1=CC=C(OCC)C=C1, Annotation [C9H11NO3-H]+, Rule of HR True" +180.10194 441784.0 "Theoretical m/z 180.101911, Mass diff 0 (0.16 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C)C, Annotation [C10H13NO2+H]+, Rule of HR True" +198.0762 507187.0 "Theoretical m/z 198.076078, Mass diff 0 (0.61 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(O)=C1, Annotation [C9H11NO4+H]+, Rule of HR True" +208.09682 172166.0 "Theoretical m/z 208.09682, Mass diff 0 (0 ppm), SMILES OC=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO3-H]+, Rule of HR True" +226.10776 6612320.0 "Theoretical m/z 226.107389, Mass diff 0 (1.64 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO4+H]+, Rule of HR True" +268.15411 115526.0 "Theoretical m/z 268.154341, Mass diff 0 (0.86 ppm), SMILES OC(=NC1=CC=C(OCC)C(OCC)=C1)OC(C)C, Annotation [C14H21NO4+H]+, Rule of HR True" + +SCANNUMBER: 5619 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H9N2O2ClF2 +INCHIKEY: QQQYTWIFVNKMRW-UHFFFAOYSA-N +SMILES: O=C(Nc1ccc(cc1)Cl)N=C(c1c(F)cccc1F)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Diflubenzuron +RETENTION_TIME: 6.959446 +PRECURSOR_MZ: 311.0396 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 3 +141.01498 340685.0 "Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O" +158.04167 9035608.0 "Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True" +311.03952 2283440.0 "Theoretical m/z 311.03935, Mass diff 0 (0.55 ppm), SMILES O=C(N=C(O)C=1C(F)=CC=CC1F)NC2=CC=C(Cl)C=C2, Annotation [C14H9ClF2N2O2+H]+, Rule of HR True" + +SCANNUMBER: 3192 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C9H10N2OCl2 +INCHIKEY: XMTQQYYKAHVGBJ-UHFFFAOYSA-N +SMILES: OC(=Nc1ccc(c(c1)Cl)Cl)N(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Diuron +RETENTION_TIME: 5.711479 +PRECURSOR_MZ: 233.0248 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 8 +123.99487 30141.0 "Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True" +125.00295 82231.0 "Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False" +132.96072 233186.0 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" +151.03258 25890.0 +152.99777 66942.0 +159.97182 940217.0 "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True" +172.96721 73012.0 "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2" +187.96654 38425.0 "Theoretical m/z 187.966449, Mass diff 0 (0.48 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True" + +SCANNUMBER: 1320 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C11H13NO4 +INCHIKEY: SDKQRNRRDYRQKY-UHFFFAOYSA-N +SMILES: CN=C(Oc1ccccc1C1OCCO1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Dioxacarb +RETENTION_TIME: 2.808769 +PRECURSOR_MZ: 224.092 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 6 +95.04929 26554.0 "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" +123.04434 805609.0 "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC=1C=CC=CC1CO, Annotation [C7H8O2-H]+, Rule of HR True" +162.05486 264649.0 "Theoretical m/z 162.054956, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True" +167.07042 1519113.0 "Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC=1C=CC=CC1C2OCCO2, Annotation [C9H10O3+H]+, Rule of HR True" +208.95668 21966.0 +224.12801 18664.0 + +SCANNUMBER: 1667 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C11H13NO4 +INCHIKEY: XEGGRYVFLWGFHI-UHFFFAOYSA-N +SMILES: CN=C(Oc1cccc2c1OC(O2)(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Bendiocarb +RETENTION_TIME: 4.036841 +PRECURSOR_MZ: 224.092 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 4 +109.02843 576717.0 "Theoretical m/z 109.028408, Mass diff 0 (0.2 ppm), SMILES OC1=CC=CC(O)=C1, Annotation [C6H6O2-H]+, Rule of HR True" +167.07042 2075283.0 "Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC1=CC=CC=2OC(OC12)(C)C, Annotation [C9H10O3+H]+, Rule of HR True" +224.092 50305.0 "Theoretical m/z 224.091734, Mass diff 0 (1.19 ppm), SMILES OC(=NC)OC1=CC=CC=2OC(OC12)(C)C, Annotation [C11H13NO4+H]+, Rule of HR True" +224.12801 22894.0 + +SCANNUMBER: 2735 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H17NO2 +INCHIKEY: DIRFUJHNVNOBMY-VIFPVBQESA-N +SMILES: CCC(c1ccccc1OC(=NC)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Fenobucarb +RETENTION_TIME: 5.279047 +PRECURSOR_MZ: 208.1339 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 5 +95.04929 2304002.0 "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" +151.1118 339052.0 "Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=CC=CC1C(C)CC, Annotation [C10H14O+H]+, Rule of HR True" +152.07103 1283617.0 "Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True" +208.13309 261671.0 "Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)CC, Annotation [C12H17NO2+H]+, Rule of HR True" +208.15242 67196.0 + +SCANNUMBER: 7794 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C21H11N2O3ClF6 +INCHIKEY: RYLHNOVXKPXDIP-UHFFFAOYSA-N +SMILES: OC(=Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)N=C(c1c(F)cccc1F)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Flufenoxuron +RETENTION_TIME: 7.258582 +PRECURSOR_MZ: 489.044 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 9 +140.03102 198040.0 "Theoretical m/z 140.030628, Mass diff 0 (2.8 ppm), SMILES FC1=CC=CC(F)=C1C=N, Annotation [C7H5F2N-H]+, Rule of HR True" +141.01498 8731300.0 "Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O" +141.02489 125031.0 +158.04167 5469943.0 "Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True" +306.03055 226666.0 "Theoretical m/z 306.030348, Mass diff 0 (0.66 ppm), SMILES FC1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1N, Annotation [C13H8ClF4NO+H]+, Rule of HR True" +326.76685 460767.0 +328.76389 301405.0 +407.68225 401379.0 +409.68002 103253.0 + +SCANNUMBER: 1879 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C10H11N2OF3 +INCHIKEY: RZILCCPWPBTYDO-UHFFFAOYSA-N +SMILES: OC(=Nc1cccc(c1)C(F)(F)F)N(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Fluometuron +RETENTION_TIME: 4.295248 +PRECURSOR_MZ: 233.0903 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 14 +133.02617 72647.0 "Theoretical m/z 133.02651, Mass diff 0 (0 ppm), Formula C6H4F3" +140.03056 412576.0 "Theoretical m/z 140.030633, Mass diff 0 (0.52 ppm), SMILES FC(F)C=1C=CC=C(N)C1, Annotation [C7H7F2N-3H]+, Rule of HR True" +141.02579 30382.0 "Theoretical m/z 141.02643, Mass diff 0 (0 ppm), Formula C6H3F2N2" +145.02599 1001995.0 "Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True" +148.03093 43335.0 +160.03375 16242.0 +160.037 1435798.0 "Theoretical m/z 160.036853, Mass diff 0 (0.92 ppm), SMILES FC(F)(F)C=1C=CC=C(N)C1, Annotation [C7H6F3N-H]+, Rule of HR True" +163.0365 19807.0 "Theoretical m/z 163.037074, Mass diff 0 (0 ppm), Formula C7H6F3O" +168.02554 576288.0 "Theoretical m/z 168.025552, Mass diff 0 (0.07 ppm), SMILES FC(F)C=1C=CC=C(N=CO)C1, Annotation [C8H7F2NO-3H]+, Rule of HR True" +173.03194 272722.0 "Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2" +173.50755 34131.0 +178.04784 113811.0 "Theoretical m/z 178.047974, Mass diff 0 (0 ppm), Formula C7H7F3NO" +188.03226 109696.0 "Theoretical m/z 188.031772, Mass diff 0 (2.59 ppm), SMILES FC(F)(F)C=1C=CC=C(N=CO)C1, Annotation [C8H6F3NO-H]+, Rule of HR True" +192.06305 82452.0 "Theoretical m/z 192.063624, Mass diff 0 (0 ppm), Formula C8H9F3NO" + +SCANNUMBER: 3521 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H10N3OCl +INCHIKEY: GPXLRLUVLMHHIK-UHFFFAOYSA-N +SMILES: OC(=Nc1ccccc1)Nc1ccnc(c1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Forchlorfenuron +RETENTION_TIME: 6.068144 +PRECURSOR_MZ: 248.0593 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 6 +93.04498 1144138.0 "Theoretical m/z 93.044727, Mass diff 0 (2.72 ppm), SMILES N=1C=CC(N)=CC1, Annotation [C5H6N2-H]+, Rule of HR True" +94.06544 222850.0 "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True" +111.05567 15214406.0 "Theoretical m/z 111.055838, Mass diff 0 (0 ppm), Formula C5H7N2O" +129.02182 20609304.0 "Theoretical m/z 129.021406, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC(N)=C1, Annotation [C5H5ClN2+H]+, Rule of HR True" +137.03458 1954463.0 +155.00107 2962225.0 "Theoretical m/z 155.001215, Mass diff 0 (0 ppm), Formula C6H4ClN2O" + +SCANNUMBER: 1109 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H15NO4 +INCHIKEY: RHSUJRQZTQNSLL-JTQLQIEISA-N +SMILES: CN=C(Oc1cccc2c1OC(C2O)(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: 3-Hydroxycarbofuran +RETENTION_TIME: 2.534817 +PRECURSOR_MZ: 238.1075 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 7 +135.08051 61121.0 "Theoretical m/z 135.080448, Mass diff 0 (0.46 ppm), SMILES O(C=1C=CC=CC1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True" +163.07562 1270756.0 "Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1C=2C=CC=CC2OC1(C)C, Annotation [C10H12O2-H]+, Rule of HR True" +181.08611 3459316.0 "Theoretical m/z 181.08592, Mass diff 0 (1.05 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C10H12O3+H]+, Rule of HR True" +207.06541 67306.0 "Theoretical m/z 207.065734, Mass diff 0 (0 ppm), Formula C11H11O4" +208.95668 38515.0 +220.09669 446913.0 "Theoretical m/z 220.09682, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C12H15NO3-H]+, Rule of HR True" +238.10802 398788.0 "Theoretical m/z 238.107389, Mass diff 0.001 (2.65 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C12H15NO4+H]+, Rule of HR True" + +SCANNUMBER: 7519 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C22H17N3O7ClF3 +INCHIKEY: VBCVPMMZEGZULK-NRFANRHFSA-N +SMILES: COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Indoxacarb +RETENTION_TIME: 7.23968 +PRECURSOR_MZ: 528.0795 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 38 +104.04956 303700.0 "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N" +127.04175 99545.0 "Theoretical m/z 127.042199, Mass diff 0 (0 ppm), Formula C9H5N" +128.06201 117126.0 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +132.04463 290691.0 "Theoretical m/z 132.044939, Mass diff 0 (0 ppm), Formula C8H6NO" +134.0237 264912.0 "Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2" +137.0152 94534.0 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" +142.06526 75186.0 "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N" +149.01559 214826.0 "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C2C(=C1)CCC2, Annotation [C9H9Cl-3H]+, Rule of HR True" +150.0106 1405054.0 "Theoretical m/z 150.011052, Mass diff 0 (0 ppm), Formula C8H5ClN" +155.06065 232073.0 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" +160.05058 254333.0 "Theoretical m/z 160.051087, Mass diff 0 (0 ppm), Formula C8H6N3O" +162.01057 1521152.0 "Theoretical m/z 162.010507, Mass diff 0 (0.39 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-3H]+, Rule of HR True" +163.01862 86648.0 "Theoretical m/z 163.018332, Mass diff 0 (1.77 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-2H]+, Rule of HR False" +163.03091 132653.0 "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl" +164.02652 208730.0 "Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-H]+, Rule of HR True" +165.03412 90438.0 "Theoretical m/z 165.033982, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN]+, Rule of HR False" +167.0258 357529.0 "Theoretical m/z 167.025821, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C2C(=C1)CC(O)C2, Annotation [C9H9ClO-H]+, Rule of HR True" +168.02145 1690027.0 "Theoretical m/z 168.022072, Mass diff 0 (0 ppm), Formula C3H4F2N3O3" +174.99464 101678.0 "Theoretical m/z 174.994521, Mass diff 0 (0.68 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-5H]+, Rule of HR True" +177.01054 92638.0 "Theoretical m/z 177.010171, Mass diff 0 (2.08 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-3H]+, Rule of HR True" +177.03394 231314.0 "Theoretical m/z 177.03404, Mass diff 0 (0 ppm), Formula C13H5O" +179.02611 358184.0 "Theoretical m/z 179.025821, Mass diff 0 (1.61 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-H]+, Rule of HR True" +180.02089 413839.0 "Theoretical m/z 180.021076, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO-H]+, Rule of HR True" +182.03682 119810.0 "Theoretical m/z 182.036726, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO+H]+, Rule of HR True" +189.02151 643960.0 "Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2" +190.00526 1446936.0 "Theoretical m/z 190.005416, Mass diff 0 (0.82 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-5H]+, Rule of HR True" +190.04744 486518.0 "Theoretical m/z 190.047738, Mass diff 0 (0 ppm), Formula C7H10O6" +194.03688 93119.0 "Theoretical m/z 194.036716, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-H]+, Rule of HR True" +195.02061 551503.0 "Theoretical m/z 195.02074, Mass diff 0 (0.67 ppm), SMILES O=CC1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO2-H]+, Rule of HR True" +203.01863 7362278.0 "Theoretical m/z 203.018866, Mass diff 0 (1.16 ppm), SMILES O=CNC1=CC=C(OC(F)(F)F)C=C1, Annotation [C8H6F3NO2-2H]+, Rule of HR False" +204.00897 308332.0 "Theoretical m/z 204.008496, Mass diff 0 (2.33 ppm), SMILES ClC=1C=CC=2C3=NNCOC3CC2C1, Annotation [C10H9ClN2O-4H]+, Rule of HR False" +207.02065 269934.0 "Theoretical m/z 207.02073, Mass diff 0 (0.39 ppm), SMILES O=C(OC)C1CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO2-3H]+, Rule of HR True" +208.01628 221573.0 "Theoretical m/z 208.015979, Mass diff 0 (1.44 ppm), SMILES O=CC1(O)C(=N)C2=CC=C(Cl)C=C2C1, Annotation [C10H8ClNO2-H]+, Rule of HR True" +215.04312 81774.0 "Theoretical m/z 215.043474, Mass diff 0 (0 ppm), Formula C5H12ClN2O5" +217.01668 489943.0 "Theoretical m/z 217.016865, Mass diff 0 (0 ppm), Formula C11H6ClN2O" +218.04218 536326.0 "Theoretical m/z 218.042337, Mass diff 0 (0.72 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NCOC, Annotation [C9H10F3NO2-3H]+, Rule of HR True" +219.03232 457473.0 "Theoretical m/z 219.032516, Mass diff 0 (0 ppm), Formula C11H8ClN2O" +223.01553 87858.0 "Theoretical m/z 223.015649, Mass diff 0 (0.53 ppm), SMILES O=C(OC)C1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO3-3H]+, Rule of HR True" + +SCANNUMBER: 3798 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C18H28N2O3 +INCHIKEY: NWUWYYSKZYIQAE-WMCAAGNKSA-N +SMILES: CC(OC(=NC(C(=NC(c1ccc(cc1)C)C)O)C(C)C)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Iprovalicarb +RETENTION_TIME: 6.291288 +PRECURSOR_MZ: 321.218 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 9 +116.07085 2061421.0 "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NC)OC(C)C, Annotation [C5H11NO2-H]+, Rule of HR True" +117.10262 213026.0 "Theoretical m/z 117.10224, Mass diff 0 (3.25 ppm), SMILES N=C(O)C(N)C(C)C, Annotation [C5H12N2O+H]+, Rule of HR True" +119.0857 8088768.0 "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=C(C=CC1C)CC, Annotation [C9H12-H]+, Rule of HR True" +144.06569 976637.0 "Theoretical m/z 144.065515, Mass diff 0 (1.22 ppm), SMILES OC(=NCCO)OC(C)C, Annotation [C6H13NO3-3H]+, Rule of HR True" +158.11795 349762.0 "Theoretical m/z 158.117557, Mass diff 0 (2.48 ppm), SMILES OC(=NCC(C)C)OC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True" +161.09248 110448.0 "Theoretical m/z 161.09207, Mass diff 0 (2.55 ppm), SMILES N=C(O)CN=C(O)OC(C)C, Annotation [C6H12N2O3+H]+, Rule of HR True" +186.11298 1809182.0 "Theoretical m/z 186.113018, Mass diff -0.001 (0 ppm), Formula C9H16NO3" +203.13902 3619220.0 "Theoretical m/z 203.139021, Mass diff 0 (0 ppm), SMILES N=C(O)C(N=C(O)OC(C)C)C(C)C, Annotation [C9H18N2O3+H]+, Rule of HR True" +321.21719 658523.0 "Theoretical m/z 321.217268, Mass diff 0 (0.24 ppm), SMILES OC(=NC(C(O)=NC(C1=CC=C(C=C1)C)C)C(C)C)OC(C)C, Annotation [C18H28N2O3+H]+, Rule of HR True" + +SCANNUMBER: 2221 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H18N2O +INCHIKEY: PUIYMUZLKQOUOZ-UHFFFAOYSA-N +SMILES: O=C(N(C)C)Nc1ccc(cc1)C(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Isoproturon +RETENTION_TIME: 4.953308 +PRECURSOR_MZ: 207.1494 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 27 +91.05442 804905.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.04957 254047.0 "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +93.0575 33128.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" +93.07003 116103.0 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +94.06519 63492.0 +95.04929 164116.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" +103.05439 51947.0 "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True" +104.0621 43995.0 "Theoretical m/z 104.062048, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-2H]+, Rule of HR False" +105.04477 78368.0 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" +105.06991 101627.0 "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True" +106.06517 86652.0 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" +107.08415 19657.0 +107.08563 575392.0 "Theoretical m/z 107.085524, Mass diff 0 (0.99 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10+H]+, Rule of HR True" +108.08108 26529.0 "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N" +109.0651 34575.0 "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O" +115.05431 109513.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +117.06998 312366.0 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +118.06519 123299.0 "Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-3H]+, Rule of HR True" +119.0606 36796.0 "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2" +119.07315 606574.0 "Theoretical m/z 119.072951, Mass diff 0 (1.67 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-2H]+, Rule of HR False" +120.04464 242145.0 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES O=CNC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" +132.08089 72884.0 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" +134.0966 1730390.0 "Theoretical m/z 134.096424, Mass diff 0 (1.31 ppm), SMILES NC1=CC=C(C=C1)C(C)C, Annotation [C9H13N-H]+, Rule of HR True" +137.09615 58215.0 "Theoretical m/z 137.09664, Mass diff 0 (0 ppm), Formula C9H13O" +147.0919 129941.0 "Theoretical m/z 147.092223, Mass diff 0 (0 ppm), Formula C9H11N2" +162.09142 42617.0 "Theoretical m/z 162.091343, Mass diff 0 (0.48 ppm), SMILES O=CNC1=CC=C(C=C1)C(C)C, Annotation [C10H13NO-H]+, Rule of HR True" +165.10242 74899.0 "Theoretical m/z 165.102232, Mass diff 0 (1.14 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O+H]+, Rule of HR True" + +SCANNUMBER: 3991 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C9H10N2O2Cl2 +INCHIKEY: XKJMBINCVNINCA-UHFFFAOYSA-N +SMILES: CON(C(=Nc1ccc(c(c1)Cl)Cl)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Linuron +RETENTION_TIME: 6.428301 +PRECURSOR_MZ: 249.0202 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 17 +123.99524 160993.0 "Theoretical m/z 123.994851, Mass diff 0 (3.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True" +125.00295 934482.0 "Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False" +126.01085 53171.0 "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True" +127.0187 34132.0 "Theoretical m/z 127.018327, Mass diff 0 (2.94 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False" +132.96072 2098030.0 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" +133.96875 42332.0 +142.00574 58394.0 "Theoretical m/z 142.005966, Mass diff 0 (0 ppm), Formula C6H5ClNO" +153.02165 907640.0 "Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2" +154.02942 31975.0 +159.97182 1453641.0 "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True" +160.97951 1564652.0 "Theoretical m/z 160.979356, Mass diff 0 (0.96 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N]+, Rule of HR False" +165.02161 76894.0 "Theoretical m/z 165.021402, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(N=CNC)C=C1, Annotation [C8H9ClN2-3H]+, Rule of HR True" +167.0009 34764.0 "Theoretical m/z 167.001215, Mass diff 0 (0 ppm), Formula C7H4ClN2O" +173.98759 32777.0 "Theoretical m/z 173.987181, Mass diff 0 (2.35 ppm), SMILES ClC1=CC=C(N=C)C=C1Cl, Annotation [C7H5Cl2N+H]+, Rule of HR True" +181.0168 457538.0 "Theoretical m/z 181.016321, Mass diff 0 (2.65 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1, Annotation [C8H9ClN2O-3H]+, Rule of HR True" +182.02429 570846.0 +216.99352 182540.0 "Theoretical m/z 216.993, Mass diff 0.001 (2.4 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1Cl, Annotation [C8H8Cl2N2O-H]+, Rule of HR True" + +SCANNUMBER: 2948 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C9H11N2O2Br +INCHIKEY: WLFDQEVORAMCIM-UHFFFAOYSA-N +SMILES: CON(C(=O)Nc1ccc(cc1)Br)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Metobromuron +RETENTION_TIME: 5.555997 +PRECURSOR_MZ: 259.0081 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 15 +90.03403 60649.0 "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True" +91.04183 2389714.0 "Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False" +92.04957 214805.0 "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +93.0575 47461.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" +110.06014 105724.0 "Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO" +119.0606 1438162.0 "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2" +120.06829 52547.0 +131.06062 84354.0 "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2" +142.94916 1281698.0 "Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br" +147.05553 745419.0 "Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True" +148.06332 717928.0 +169.95995 3654354.0 "Theoretical m/z 169.95998, Mass diff 0 (0.17 ppm), SMILES BrC1=CC=C(N)C=C1, Annotation [C6H6BrN-H]+, Rule of HR True" +170.96819 2866842.0 +183.97557 70285.0 "Theoretical m/z 183.976186, Mass diff 0 (0 ppm), Formula C7H7BrN" +226.98169 352678.0 "Theoretical m/z 226.981449, Mass diff 0 (1.06 ppm), SMILES O=C(NC1=CC=C(Br)C=C1)NC, Annotation [C8H9BrN2O-H]+, Rule of HR True" + +SCANNUMBER: 2345 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C9H11N2O2Cl +INCHIKEY: LKJPSUCKSLORMF-UHFFFAOYSA-N +SMILES: CON(C(=O)Nc1ccc(cc1)Cl)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Monolinuron +RETENTION_TIME: 5.086284 +PRECURSOR_MZ: 215.0587 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 16 +90.03403 245033.0 "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True" +91.04183 266487.0 "Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False" +92.0498 149734.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +93.0575 65470.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" +98.99973 5081895.0 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +100.00744 171810.0 +119.0606 1725493.0 "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2" +120.06829 76212.0 +126.01085 4292995.0 "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True" +127.01831 4179362.0 "Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False" +131.06062 91755.0 "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2" +140.02657 95768.0 "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN" +141.02174 52283.0 "Theoretical m/z 141.021951, Mass diff 0 (0 ppm), Formula C6H6ClN2" +147.05553 873918.0 "Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True" +148.06332 1071865.0 +183.03224 448058.0 "Theoretical m/z 183.031971, Mass diff 0 (1.47 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1)NC, Annotation [C8H9ClN2O-H]+, Rule of HR True" + +SCANNUMBER: 6056 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C17H19NO4 +INCHIKEY: HJUFTIJOISQSKQ-UHFFFAOYSA-N +SMILES: CCOC(=NCCOc1ccc(cc1)Oc1ccccc1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Fenoxycarb +RETENTION_TIME: 7.007411 +PRECURSOR_MZ: 302.1392 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 4 +88.03963 3398675.0 "Theoretical m/z 88.039302, Mass diff 0 (3.72 ppm), SMILES N=C(O)OCC, Annotation [C3H7NO2-H]+, Rule of HR True" +116.07085 7870537.0 "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NCC)OCC, Annotation [C5H11NO2-H]+, Rule of HR True" +256.09756 3714539.0 "Theoretical m/z 256.09682, Mass diff 0.001 (2.89 ppm), SMILES OC=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C15H15NO3-H]+, Rule of HR True" +302.13986 4154405.0 "Theoretical m/z 302.138685, Mass diff 0.001 (3.89 ppm), SMILES OC(=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1)OCC, Annotation [C17H19NO4+H]+, Rule of HR True" + +SCANNUMBER: 1173 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C9H12N2O +INCHIKEY: XXOYNJXVWVNOOJ-UHFFFAOYSA-N +SMILES: CN(C(=Nc1ccccc1)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Fenuron +RETENTION_TIME: 2.603287 +PRECURSOR_MZ: 165.1026 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 8 +90.94795 13666.0 +92.04957 465012.0 "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +93.0575 10288.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" +95.0478 10698.0 +95.04929 620773.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" +104.96333 7099.0 +105.04477 391134.0 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" +120.04464 89335.0 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" + +SCANNUMBER: 2001 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C11H15NO2 +INCHIKEY: QBSJMKIUCUGGNG-UHFFFAOYSA-N +SMILES: CN=C(Oc1ccccc1C(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Isoprocarb +RETENTION_TIME: 4.552796 +PRECURSOR_MZ: 194.1181 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 4 +95.04929 1741248.0 "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" +137.09615 1255669.0 "Theoretical m/z 137.096098, Mass diff 0 (0.38 ppm), SMILES OC=1C=CC=CC1C(C)C, Annotation [C9H12O+H]+, Rule of HR True" +152.07103 658146.0 "Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True" +194.11743 393850.0 "Theoretical m/z 194.117552, Mass diff 0 (0.63 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)C, Annotation [C11H15NO2+H]+, Rule of HR True" + +SCANNUMBER: 8910 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C19H18N3O4Cl +INCHIKEY: HZRSNVGNWUDEFX-UHFFFAOYSA-N +SMILES: COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Pyraclostrobin +RETENTION_TIME: 7.421628 +PRECURSOR_MZ: 388.107 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 11 +162.0554 983545.0 "Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True" +163.06332 1950324.0 "Theoretical m/z 163.062781, Mass diff 0.001 (3.31 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-2H]+, Rule of HR False" +164.07108 4818863.0 "Theoretical m/z 164.070606, Mass diff 0 (2.89 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-H]+, Rule of HR True" +194.08186 23217608.0 "Theoretical m/z 194.081165, Mass diff 0.001 (3.58 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1C, Annotation [C10H13NO3-H]+, Rule of HR True" +296.05423 282175.0 +296.05969 5986147.0 "Theoretical m/z 296.058526, Mass diff 0.001 (3.93 ppm), SMILES ClC1=CC=C(C=C1)N2N=C(OCC=3C=CC=CC3N)C=C2, Annotation [C16H14ClN3O-3H]+, Rule of HR True" +324.05402 1024635.0 "Theoretical m/z 324.05343, Mass diff 0.001 (1.82 ppm), SMILES O=CNC=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C17H14ClN3O2-3H]+, Rule of HR True" +356.07611 701579.0 +356.08151 2958382.0 "Theoretical m/z 356.080194, Mass diff -0.002 (0 ppm), Formula C18H15ClN3O3" +357.08807 317478.0 +388.10776 6476718.0 "Theoretical m/z 388.105848, Mass diff 0.002 (4.93 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C19H18ClN3O4+H]+, Rule of HR True" + +SCANNUMBER: 3358 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H20N2O +INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N +SMILES: CC1CCCCC1NC(=Nc1ccccc1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Siduron_1 +RETENTION_TIME: 5.922128 +PRECURSOR_MZ: 233.1652 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 8 +92.0498 933541.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +93.0575 170423.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" +94.06544 14211722.0 "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True" +95.04929 2073643.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" +97.10134 599721.0 "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True" +105.04506 1075144.0 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" +120.04464 1602718.0 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" +137.07117 1760320.0 "Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True" + +SCANNUMBER: 3451 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H20N2O +INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N +SMILES: CC1CCCCC1NC(=Nc1ccccc1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Siduron_2 +RETENTION_TIME: 6.048454 +PRECURSOR_MZ: 233.1654 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 8 +92.04957 227079.0 "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +93.0575 48287.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" +94.06519 3308508.0 +95.04929 491391.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" +97.10134 147324.0 "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True" +105.04477 331107.0 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" +120.04464 414038.0 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" +137.07117 494688.0 "Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True" + +SCANNUMBER: 6489 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H16NOClS +INCHIKEY: QHTQREMOGMZHJV-UHFFFAOYSA-N +SMILES: CCN(C(=O)SCc1ccc(cc1)Cl)CC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Thiobencarb +RETENTION_TIME: 7.094566 +PRECURSOR_MZ: 258.0717 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 3 +89.03883 1114558.0 "Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" +98.99973 585236.0 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +125.01533 28327212.0 "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" + +SCANNUMBER: 5946 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C15H10N2O3ClF3 +INCHIKEY: XAIPTRIXGHTTNT-UHFFFAOYSA-N +SMILES: O=C(N=C(c1ccccc1Cl)O)Nc1ccc(cc1)OC(F)(F)F +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Triflumuron +RETENTION_TIME: 6.978649 +PRECURSOR_MZ: 359.0412 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 7 +113.01541 658622.0 "Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True" +129.01042 138249.0 "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO" +138.011 140957.0 "Theoretical m/z 138.010502, Mass diff 0 (3.61 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True" +138.99484 9851099.0 "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO" +139.00452 474854.0 +156.02116 3353307.0 "Theoretical m/z 156.02107, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=CC1C(=N)O, Annotation [C7H6ClNO+H]+, Rule of HR True" +178.04784 200379.0 "Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True" + +SCANNUMBER: 3629 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C10H13NO2 +INCHIKEY: VXPLXMJHHKHSOA-UHFFFAOYSA-N +SMILES: CC(OC(=Nc1ccccc1)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Propham +RETENTION_TIME: 6.134321 +PRECURSOR_MZ: 180.1022 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 13 +91.05442 8291.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +93.0575 2806.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" +95.04929 8647.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" +96.04461 67785.0 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO" +97.02845 206258.0 +105.0335 4841.0 +105.04477 6538.0 +106.02882 185730.0 "Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO" +109.02843 2611.0 "Theoretical m/z 109.028954, Mass diff 0 (0 ppm), Formula C6H5O2" +117.0574 2236.0 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N" +124.03935 187312.0 "Theoretical m/z 124.039853, Mass diff 0 (0 ppm), Formula C6H6NO2" +134.0237 14609.0 "Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2" +152.0343 3135.0 + +SCANNUMBER: 1562 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C11H15NO3 +INCHIKEY: ISRUGXGCCGIOQO-UHFFFAOYSA-N +SMILES: CN=C(Oc1ccccc1OC(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Propoxur +RETENTION_TIME: 3.894733 +PRECURSOR_MZ: 210.1129 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 6 +93.03366 11976.0 "Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True" +111.04436 1112660.0 "Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True" +153.09126 254920.0 "Theoretical m/z 153.091001, Mass diff 0 (1.69 ppm), SMILES OC=1C=CC=CC1OC(C)C, Annotation [C9H12O2+H]+, Rule of HR True" +168.06589 785437.0 "Theoretical m/z 168.065519, Mass diff 0 (2.21 ppm), SMILES OC(=NC)OC=1C=CC=CC1O, Annotation [C8H9NO3+H]+, Rule of HR True" +199.97662 26875.0 +210.11256 38244.0 "Theoretical m/z 210.112471, Mass diff 0 (0.43 ppm), SMILES OC(=NC)OC=1C=CC=CC1OC(C)C, Annotation [C11H15NO3+H]+, Rule of HR True" + +SCANNUMBER: 4942 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H16N2OCl2 +INCHIKEY: CCGPUGMWYLICGL-UHFFFAOYSA-N +SMILES: CCCCN(C(=Nc1ccc(c(c1)Cl)Cl)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Neburon +RETENTION_TIME: 6.834164 +PRECURSOR_MZ: 275.0721 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 12 +88.11217 614563.0 +114.09161 31817.0 "Theoretical m/z 114.091889, Mass diff 0 (0 ppm), Formula C6H12NO" +123.99487 30163.0 "Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True" +125.00258 66386.0 "Theoretical m/z 125.002676, Mass diff 0 (0.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False" +127.01831 315476.0 "Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False" +132.96072 198326.0 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" +152.99777 149347.0 +159.97182 1502459.0 "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True" +161.98734 127589.0 "Theoretical m/z 161.987181, Mass diff 0 (0.98 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N+H]+, Rule of HR True" +172.9666 45053.0 "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2" +173.50816 20256.0 +187.96652 106090.0 "Theoretical m/z 187.966449, Mass diff 0 (0.38 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True" + +SCANNUMBER: 1410 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C11H18N4O2 +INCHIKEY: YFGYUFNIOHWBOB-UHFFFAOYSA-N +SMILES: CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Pirimicarb +RETENTION_TIME: 2.886323 +PRECURSOR_MZ: 239.1508 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 16 +85.07622 1062158.0 "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CNC)CC, Annotation [C4H10N2-H]+, Rule of HR True" +94.05271 17085.0 +109.07641 1234692.0 "Theoretical m/z 109.076025, Mass diff 0 (3.53 ppm), SMILES N=1C=NC(=C(C1)C)C, Annotation [C6H8N2+H]+, Rule of HR True" +123.0557 18419.0 "Theoretical m/z 123.055286, Mass diff 0 (3.36 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O-H]+, Rule of HR True" +124.06345 155955.0 +137.07117 726268.0 "Theoretical m/z 137.071488, Mass diff 0 (0 ppm), Formula C7H9N2O" +138.0789 659866.0 +139.08681 37108.0 "Theoretical m/z 139.087138, Mass diff 0 (0 ppm), Formula C7H11N2O" +150.10287 446134.0 "Theoretical m/z 150.102573, Mass diff 0 (1.98 ppm), SMILES N=1C=C(C(=NC1N(C)C)C)C, Annotation [C8H13N3-H]+, Rule of HR True" +152.08211 433568.0 "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC=1N=C(N=C(C1C)C)NC, Annotation [C7H11N3O-H]+, Rule of HR True" +166.09756 38582.0 "Theoretical m/z 166.097492, Mass diff 0 (0.41 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True" +167.10577 250650.0 +168.11327 14402.0 "Theoretical m/z 168.113142, Mass diff 0 (0.76 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O+H]+, Rule of HR True" +180.11363 53047.0 "Theoretical m/z 180.113687, Mass diff 0 (0 ppm), Formula C9H14N3O" +182.12914 1046026.0 "Theoretical m/z 182.129337, Mass diff 0 (0 ppm), Formula C9H16N3O" +195.16029 68565.0 "Theoretical m/z 195.160972, Mass diff 0 (0 ppm), Formula C10H19N4" + +SCANNUMBER: 3089 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H17NO2 +INCHIKEY: DTAPQAJKAFRNJB-UHFFFAOYSA-N +SMILES: CN=C(Oc1cc(C)cc(c1)C(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Promecarb +RETENTION_TIME: 5.65392 +PRECURSOR_MZ: 208.1339 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 3 +109.0651 1911986.0 "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True" +151.1118 3833728.0 "Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=C(C=C(C1)C(C)C)C, Annotation [C10H14O+H]+, Rule of HR True" +208.13309 173991.0 "Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=C(C=C(C1)C(C)C)C, Annotation [C12H17NO2+H]+, Rule of HR True" + +SCANNUMBER: 2984 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C9H17N5S +INCHIKEY: RQVYBGPQFYCBGX-UHFFFAOYSA-N +SMILES: CCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Ametryn +RETENTION_TIME: 4.38309 +PRECURSOR_MZ: 228.1282 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 15 +85.05116 494786.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" +91.03273 2410460.0 "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True" +96.05421 57071.0 +96.05572 4102907.0 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(=C)C(=NCC)N, Annotation [C4H9N3-3H]+, Rule of HR True" +102.03746 125646.0 "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS" +110.04619 527391.0 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" +113.08218 433234.0 "Theoretical m/z 113.082172, Mass diff 0 (0.07 ppm), SMILES N(=CN)C(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True" +116.0279 3479269.0 "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True" +138.07761 1659836.0 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True" +140.09331 43027.0 "Theoretical m/z 140.093077, Mass diff 0 (1.67 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5+H]+, Rule of HR True" +144.05919 1428619.0 "Theoretical m/z 144.058994, Mass diff 0 (1.36 ppm), SMILES N(=CSC)C(=NCC)N, Annotation [C5H11N3S-H]+, Rule of HR True" +158.04967 1355067.0 "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True" +184.06534 61690.0 "Theoretical m/z 184.065143, Mass diff 0 (1.07 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S-H]+, Rule of HR True" +186.08095 4152044.0 "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True" +228.12772 94575.0 "Theoretical m/z 228.127745, Mass diff 0 (0.11 ppm), SMILES N=1C(=NCC)NC(=NC(C)C)NC1SC, Annotation [C9H17N5S+H]+, Rule of HR True" + +SCANNUMBER: 7002 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C22H17N3O5 +INCHIKEY: WFDXOXNFNRHQEC-UHFFFAOYSA-N +SMILES: COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Azoxystrobin +RETENTION_TIME: 6.9269 +PRECURSOR_MZ: 404.1249 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 46 +120.04499 298934.0 "Theoretical m/z 120.044393, Mass diff 0.001 (4.97 ppm), SMILES N#CC=1C=CC=CC1O, Annotation [C7H5NO+H]+, Rule of HR True" +129.04543 475852.0 "Theoretical m/z 129.045273, Mass diff -0.001 (0 ppm), Formula C8H5N2" +130.0406 263606.0 "Theoretical m/z 130.040522, Mass diff -0.001 (0 ppm), Formula C7H4N3" +133.05293 386291.0 "Theoretical m/z 133.052764, Mass diff -0.001 (0 ppm), Formula C8H7NO" +134.06076 1413032.0 "Theoretical m/z 134.060589, Mass diff -0.001 (0 ppm), Formula C8H8NO" +141.04556 164042.0 "Theoretical m/z 141.045273, Mass diff -0.001 (0 ppm), Formula C9H5N2" +143.06114 793237.0 "Theoretical m/z 143.060923, Mass diff -0.001 (0 ppm), Formula C9H7N2" +145.02927 438571.0 "Theoretical m/z 145.028954, Mass diff -0.001 (0 ppm), Formula C9H5O2" +145.0527 469026.0 "Theoretical m/z 145.052216, Mass diff 0 (3.33 ppm), SMILES N#CC=1C=CC=CC1OC=C, Annotation [C9H7NO]+, Rule of HR False" +155.06116 174099.0 "Theoretical m/z 155.060923, Mass diff -0.001 (0 ppm), Formula C10H7N2" +156.04523 1265874.0 "Theoretical m/z 156.044939, Mass diff -0.001 (0 ppm), Formula C10H6NO" +169.04019 657911.0 "Theoretical m/z 169.039636, Mass diff 0.001 (3.28 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-3H]+, Rule of HR True" +170.04799 171763.0 +171.03239 360415.0 +171.05582 571918.0 "Theoretical m/z 171.055286, Mass diff 0.001 (3.12 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-H]+, Rule of HR True" +172.03992 1796369.0 "Theoretical m/z 172.039306, Mass diff 0.001 (3.57 ppm), SMILES N=COC=1C=CC=CC1C=COC, Annotation [C10H11NO2-5H]+, Rule of HR True" +173.04782 282353.0 +177.05542 349400.0 "Theoretical m/z 177.054615, Mass diff 0.001 (4.55 ppm), SMILES O=C(O)C(=COC)C=1C=CC=CC1, Annotation [C10H10O3-H]+, Rule of HR True" +182.04868 292236.0 +182.0724 305597.0 "Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O" +183.05617 4029271.0 "Theoretical m/z 183.055292, Mass diff 0.001 (4.8 ppm), SMILES N=1C=NC(OC=2C=CC=CC2C)=CC1, Annotation [C11H10N2O-3H]+, Rule of HR True" +199.05089 723420.0 "Theoretical m/z 199.050201, Mass diff 0.001 (3.46 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-5H]+, Rule of HR True" +200.03506 1025293.0 "Theoretical m/z 200.034225, Mass diff 0.001 (4.18 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC=N, Annotation [C11H11NO3-5H]+, Rule of HR True" +201.04263 1807636.0 +201.06636 510108.0 "Theoretical m/z 201.065851, Mass diff 0.001 (2.53 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-3H]+, Rule of HR True" +210.04311 1974682.0 +210.0668 342264.0 "Theoretical m/z 210.066737, Mass diff -0.001 (0 ppm), Formula C12H8N3O" +211.05078 355209.0 "Theoretical m/z 211.050752, Mass diff -0.001 (0 ppm), Formula C12H7N2O2" +216.06657 1168439.0 "Theoretical m/z 216.065515, Mass diff 0.001 (4.88 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC(=N)C, Annotation [C12H13NO3-3H]+, Rule of HR True" +246.07988 182890.0 +272.0834 1282380.0 "Theoretical m/z 272.082387, Mass diff -0.002 (0 ppm), Formula C17H10N3O" +273.06769 795436.0 "Theoretical m/z 273.066403, Mass diff -0.002 (0 ppm), Formula C17H9N2O2" +273.0907 1168355.0 "Theoretical m/z 273.091555, Mass diff 0 (0 ppm), Formula C19H13O2" +274.07443 221912.0 +275.08304 260482.0 "Theoretical m/z 275.082053, Mass diff -0.002 (0 ppm), Formula C17H11N2O2" +287.08322 453884.0 "Theoretical m/z 287.082053, Mass diff -0.002 (0 ppm), Formula C18H11N2O2" +288.06744 172169.0 "Theoretical m/z 288.066068, Mass diff -0.002 (0 ppm), Formula C18H10NO3" +300.07855 1244681.0 "Theoretical m/z 300.077302, Mass diff -0.002 (0 ppm), Formula C18H10N3O2" +301.08551 3241347.0 "Theoretical m/z 301.08457, Mass diff 0.001 (3.12 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C)=C2, Annotation [C18H13N3O2-2H]+, Rule of HR False" +312.07855 219216.0 "Theoretical m/z 312.077302, Mass diff -0.002 (0 ppm), Formula C19H10N3O2" +315.10245 205186.0 "Theoretical m/z 315.102119, Mass diff -0.001 (0 ppm), Formula C21H15O3" +316.10916 292099.0 "Theoretical m/z 316.108045, Mass diff 0.001 (3.53 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=C)=C2, Annotation [C19H13N3O2+H]+, Rule of HR True" +328.07382 3766201.0 "Theoretical m/z 328.072216, Mass diff -0.002 (0 ppm), Formula C19H10N3O3" +329.08087 15964814.0 "Theoretical m/z 329.079504, Mass diff 0.001 (4.15 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=CO)=C2, Annotation [C19H13N3O3-2H]+, Rule of HR False" +344.10461 2718360.0 "Theoretical m/z 344.102955, Mass diff 0.002 (4.81 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=COC)=C2, Annotation [C20H15N3O3-H]+, Rule of HR True" +372.10004 167044.0 "Theoretical m/z 372.098431, Mass diff -0.002 (0 ppm), Formula C21H14N3O4" + +SCANNUMBER: 7850 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C20H23NO3 +INCHIKEY: CJPQIRJHIZUAQP-INIZCTEOSA-N +SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Benalaxyl +RETENTION_TIME: 7.079875 +PRECURSOR_MZ: 326.1756 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 8 +91.05441 11560916.0 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +105.0702 367839.0 "Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True" +106.06546 647312.0 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" +120.081 385637.0 "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True" +121.08883 11501126.0 "Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False" +122.09673 517871.0 "Theoretical m/z 122.096426, Mass diff 0 (2.49 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N+H]+, Rule of HR True" +133.08878 546024.0 "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N" +148.11217 23207426.0 "Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True" + +SCANNUMBER: 6328 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C18H12N2OCl2 +INCHIKEY: WYEMLYFITZORAB-UHFFFAOYSA-N +SMILES: Clc1ccc(cc1)c1ccccc1N=C(c1cccnc1Cl)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Boscalid +RETENTION_TIME: 6.811709 +PRECURSOR_MZ: 343.0408 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 27 +96.04461 588528.0 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO" +111.99506 131288.0 "Theoretical m/z 111.994854, Mass diff 0 (1.84 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN-H]+, Rule of HR True" +112.03961 562594.0 +114.01087 183518.0 "Theoretical m/z 114.010504, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN+H]+, Rule of HR True" +130.00558 256565.0 "Theoretical m/z 130.005966, Mass diff 0 (0 ppm), Formula C5H5ClNO" +139.99011 1220289.0 "Theoretical m/z 139.990316, Mass diff 0 (0 ppm), Formula C6H3ClNO" +152.06248 66998.0 +216.08105 60699.0 "Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N" +227.07349 93814.0 +228.08148 96430.0 "Theoretical m/z 228.081324, Mass diff -0.001 (0 ppm), Formula C17H10N" +229.08876 93365.0 +230.03716 77307.0 "Theoretical m/z 230.036716, Mass diff 0 (1.93 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CO, Annotation [C13H10ClNO-H]+, Rule of HR True" +238.04195 58994.0 "Theoretical m/z 238.042352, Mass diff 0 (0 ppm), Formula C15H9ClN" +242.08464 181011.0 +243.09259 680474.0 "Theoretical m/z 243.092223, Mass diff -0.001 (0 ppm), Formula C17H11N2" +244.09969 317520.0 +253.07672 424600.0 "Theoretical m/z 253.076018, Mass diff 0.001 (2.77 ppm), SMILES N=1C=CC=C(C1)C=NC=2C=CC=CC2C=3C=CC=CC3, Annotation [C18H14N2-5H]+, Rule of HR True" +254.08458 657164.0 +264.05807 118437.0 "Theoretical m/z 264.058002, Mass diff -0.001 (0 ppm), Formula C17H11ClN" +270.07944 187992.0 +271.08762 5868577.0 "Theoretical m/z 271.086603, Mass diff 0.001 (3.75 ppm), SMILES OC(=NC=1C=CC=CC1C=2C=CC=CC2)C=3C=NC=CC3, Annotation [C18H14N2O-3H]+, Rule of HR True" +272.09424 5476461.0 +279.0686 68522.0 "Theoretical m/z 279.068901, Mass diff 0 (0 ppm), Formula C17H12ClN2" +289.05276 1245064.0 "Theoretical m/z 289.052698, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CC=3C=NC=CC3, Annotation [C18H13ClN2-3H]+, Rule of HR True" +305.04871 107573.0 "Theoretical m/z 305.048166, Mass diff -0.001 (0 ppm), Formula C18H10ClN2O" +306.05643 72921.0 +307.06335 2958245.0 "Theoretical m/z 307.063282, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=C(O)C=3C=NC=CC3, Annotation [C18H13ClN2O-H]+, Rule of HR True" + +SCANNUMBER: 2756 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H16N2O3 +INCHIKEY: AMRQXHFXNZFDCH-VIFPVBQESA-N +SMILES: CCN=C(C(OC(=Nc1ccccc1)O)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Carbetamide +RETENTION_TIME: 3.923062 +PRECURSOR_MZ: 237.1238 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 12 +85.07622 86855.0 "Theoretical m/z 85.076573, Mass diff 0 (0 ppm), Formula C4H9N2" +100.07591 86451.0 "Theoretical m/z 100.075687, Mass diff 0 (2.23 ppm), SMILES OC(=NCC)CC, Annotation [C5H11NO-H]+, Rule of HR True" +118.08654 1614784.0 "Theoretical m/z 118.086256, Mass diff 0 (2.41 ppm), SMILES OC(=NCC)C(O)C, Annotation [C5H11NO2+H]+, Rule of HR True" +120.04464 757563.0 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" +126.01047 99599.0 +138.05496 54640.0 "Theoretical m/z 138.05496, Mass diff 0 (0 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2+H]+, Rule of HR True" +144.06567 88684.0 "Theoretical m/z 144.066068, Mass diff 0 (0 ppm), Formula C6H10NO3" +164.0705 45687.0 "Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES OC(=NC=1C=CC=CC1)OCC, Annotation [C9H11NO2-H]+, Rule of HR True" +192.0659 2143350.0 "Theoretical m/z 192.066068, Mass diff 0 (0 ppm), Formula C10H10NO3" +237.07993 102575.0 +237.09068 314588.0 +237.12401 187935.0 "Theoretical m/z 237.123365, Mass diff 0.001 (2.72 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C(O)=NCC)C, Annotation [C12H16N2O3+H]+, Rule of HR True" + +SCANNUMBER: 6914 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C15H14N3O3Cl2F3 +INCHIKEY: MLKCGVHIFJBRCD-JTQLQIEISA-N +SMILES: CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Carfentrazone ethyl +RETENTION_TIME: 6.898515 +PRECURSOR_MZ: 412.045 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 75 +87.03558 102938.0 "Theoretical m/z 87.035302, Mass diff 0 (3.19 ppm), SMILES FCNC(=N)C, Annotation [C3H7FN2-3H]+, Rule of HR True" +92.03108 108928.0 "Theoretical m/z 92.030633, Mass diff 0 (4.85 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True" +140.99028 93612.0 "Theoretical m/z 140.990182, Mass diff 0 (0.69 ppm), SMILES FC1=CC=C(C(Cl)=C1)C, Annotation [C7H6ClF-3H]+, Rule of HR True" +168.00159 290200.0 "Theoretical m/z 168.002086, Mass diff 0 (0 ppm), Formula C3HF3N3O2" +168.98535 256214.0 "Theoretical m/z 168.986102, Mass diff 0 (0 ppm), Formula C3F3N2O3" +169.00954 280404.0 "Theoretical m/z 169.010111, Mass diff 0 (0 ppm), Formula C8H3F2O2" +169.99326 139258.0 "Theoretical m/z 169.993958, Mass diff 0 (0 ppm), Formula C5H7Cl2FN" +176.0387 59605.0 "Theoretical m/z 176.039078, Mass diff 0 (0 ppm), Formula C6H8ClFN3" +176.96758 2472383.0 "Theoretical m/z 176.967865, Mass diff 0 (0 ppm), Formula C2HClF3N2O2" +183.0123 267100.0 "Theoretical m/z 183.011987, Mass diff 0 (1.71 ppm), SMILES FC1=CC(Cl)=CC=C1NN=CC, Annotation [C8H8ClFN2-3H]+, Rule of HR True" +183.99632 81664.0 "Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-3H]+, Rule of HR True" +186.01216 91455.0 "Theoretical m/z 186.011646, Mass diff 0.001 (2.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-H]+, Rule of HR True" +194.98845 136592.0 "Theoretical m/z 194.989207, Mass diff 0 (0 ppm), Formula C6H6Cl2FN2" +195.99637 326492.0 "Theoretical m/z 195.997001, Mass diff 0 (0 ppm), Formula C4HF3N3O3" +197.00471 52605.0 "Theoretical m/z 197.005025, Mass diff 0 (0 ppm), Formula C9H3F2O3" +201.9623 154634.0 "Theoretical m/z 201.962112, Mass diff 0 (0.93 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-5H]+, Rule of HR True" +203.97847 447264.0 "Theoretical m/z 203.977762, Mass diff 0.001 (3.47 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-3H]+, Rule of HR True" +204.96245 1832179.0 "Theoretical m/z 204.962779, Mass diff 0 (0 ppm), Formula C3HClF3N2O3" +206.02895 92544.0 "Theoretical m/z 206.029656, Mass diff 0 (0 ppm), Formula C7H7ClF2N3" +207.03662 171674.0 "Theoretical m/z 207.036994, Mass diff 0 (0 ppm), Formula C10H5F2N2O" +209.02803 384802.0 "Theoretical m/z 209.028179, Mass diff 0 (0 ppm), Formula C10H7ClFN2" +209.99982 113563.0 "Theoretical m/z 209.999066, Mass diff 0.001 (3.59 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-4H]+, Rule of HR False" +211.00719 472507.0 "Theoretical m/z 211.006891, Mass diff 0 (1.42 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-3H]+, Rule of HR True" +212.01517 66934.0 "Theoretical m/z 212.014716, Mass diff 0 (2.14 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-2H]+, Rule of HR False" +213.00288 312895.0 "Theoretical m/z 213.003107, Mass diff 0 (0 ppm), Formula C9H4ClF2N2" +214.01096 51013.0 "Theoretical m/z 214.011588, Mass diff 0 (0 ppm), Formula C9H3F3NO2" +215.02534 55407.0 "Theoretical m/z 215.025681, Mass diff 0 (0 ppm), Formula C11H4FN2O2" +220.9915 95557.0 "Theoretical m/z 220.991794, Mass diff 0 (0 ppm), Formula C10H3ClFN2O" +221.97609 58129.0 "Theoretical m/z 221.976952, Mass diff 0 (0 ppm), Formula C7H3ClF2NO3" +222.00006 181469.0 "Theoretical m/z 221.999071, Mass diff 0.001 (4.45 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-6H]+, Rule of HR False" +223.00748 74723.0 "Theoretical m/z 223.006896, Mass diff 0.001 (2.62 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-5H]+, Rule of HR True" +223.9912 1241221.0 "Theoretical m/z 223.991459, Mass diff 0 (0 ppm), Formula C10H4ClFNO2" +226.03568 99992.0 "Theoretical m/z 226.035885, Mass diff 0 (0 ppm), Formula C7H8ClF3N3" +227.98999 56867.0 "Theoretical m/z 227.990684, Mass diff 0 (0 ppm), Formula C6H6Cl2F2N3" +228.9734 154659.0 "Theoretical m/z 228.973557, Mass diff 0 (0 ppm), Formula C9H4Cl2FN2" +228.99759 849754.0 "Theoretical m/z 228.998022, Mass diff 0 (0 ppm), Formula C9H4ClF2N2O" +229.9576 291454.0 "Theoretical m/z 229.95703, Mass diff 0.001 (2.48 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-5H]+, Rule of HR True" +230.96507 364210.0 "Theoretical m/z 230.964855, Mass diff 0 (0.93 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-4H]+, Rule of HR False" +231.97353 309882.0 "Theoretical m/z 231.97268, Mass diff 0.001 (3.66 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-3H]+, Rule of HR True" +232.98094 634253.0 "Theoretical m/z 232.980505, Mass diff 0 (1.87 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-2H]+, Rule of HR False" +233.00957 190835.0 "Theoretical m/z 233.009336, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2" +233.99303 64478.0 "Theoretical m/z 233.993351, Mass diff 0 (0 ppm), Formula C9H4ClF3NO" +236.01566 50291.0 "Theoretical m/z 236.015924, Mass diff 0 (0 ppm), Formula C11H4F2NO3" +239.00291 79639.0 "Theoretical m/z 239.003501, Mass diff 0 (0 ppm), Formula C7H6ClF2N2O3" +240.99757 4112806.0 "Theoretical m/z 240.998022, Mass diff 0 (0 ppm), Formula C10H4ClF2N2O" +242.00581 1279056.0 "Theoretical m/z 242.006334, Mass diff 0 (0 ppm), Formula C7H8Cl2F2N3" +246.98367 100821.0 "Theoretical m/z 246.983575, Mass diff 0 (0.38 ppm), SMILES O=CN(N)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H9Cl2FN2O-3H]+, Rule of HR True" +248.98016 83634.0 "Theoretical m/z 248.980928, Mass diff 0 (0 ppm), Formula C6H6Cl2F3N2O" +248.9865 48588.0 "Theoretical m/z 248.986708, Mass diff 0 (0 ppm), Formula C11H3ClFN2O2" +249.9944 112801.0 "Theoretical m/z 249.99502, Mass diff 0 (0 ppm), Formula C8H7Cl2FN3O" +251.02658 84213.0 "Theoretical m/z 251.026823, Mass diff 0 (0 ppm), Formula C11H5F2N2O3" +252.03403 720952.0 "Theoretical m/z 252.03468, Mass diff 0 (0 ppm), Formula C13H12Cl2N" +256.96869 464576.0 "Theoretical m/z 256.969614, Mass diff 0 (0 ppm), Formula C7H5Cl2F2N2O2" +257.95212 120792.0 "Theoretical m/z 257.951934, Mass diff 0 (0.72 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C10H8Cl2FNO2-5H]+, Rule of HR True" +258.96021 600062.0 "Theoretical m/z 258.959764, Mass diff 0 (1.72 ppm), SMILES O=C(OC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C10H10Cl2FNO2-6H]+, Rule of HR False" +261.00433 486923.0 "Theoretical m/z 261.003692, Mass diff 0.001 (2.45 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1F)N(CC)C(F)F, Annotation [C10H10ClF3N2O-5H]+, Rule of HR True" +268.00449 56951.0 "Theoretical m/z 268.005585, Mass diff 0.001 (0 ppm), Formula C8H9Cl2FN3O2" +268.99277 70677.0 "Theoretical m/z 268.993623, Mass diff 0 (0 ppm), Formula C13H8Cl2FO" +270.00082 107703.0 "Theoretical m/z 270.001249, Mass diff 0 (0 ppm), Formula C8H8Cl2F2N3O" +270.98462 439596.0 "Theoretical m/z 270.983581, Mass diff 0.001 (3.84 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C11H11Cl2FN2O-5H]+, Rule of HR True" +274.97897 367619.0 "Theoretical m/z 274.978484, Mass diff 0 (1.77 ppm), SMILES O=C(OC)C(Cl)CC1=CC(NN)=C(F)C=C1Cl, Annotation [C10H11Cl2FN2O2-5H]+, Rule of HR True" +276.97476 4577284.0 "Theoretical m/z 276.975842, Mass diff 0.001 (0 ppm), Formula C7H6Cl2F3N2O2" +280.02945 127558.0 "Theoretical m/z 280.030195, Mass diff 0.001 (2.66 ppm), SMILES O=C(OCC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C11H12Cl2FNO2+H]+, Rule of HR True" +282.0246 396042.0 "Theoretical m/z 282.025258, Mass diff 0 (0 ppm), Formula C14H11Cl2FN" +284.96323 117220.0 "Theoretical m/z 284.963386, Mass diff 0 (0 ppm), Formula C11H4Cl2FN2O2" +288.01102 1894072.0 "Theoretical m/z 288.01012, Mass diff 0.001 (3.12 ppm), SMILES O=C1NC(=NN1C=2C=C(C(Cl)=CC2F)CCCl)C, Annotation [C11H10Cl2FN3O-H]+, Rule of HR True" +290.03122 319337.0 "Theoretical m/z 290.030262, Mass diff 0.001 (3.3 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)C, Annotation [C11H9ClF3N3O-H]+, Rule of HR True" +298.97946 85527.0 "Theoretical m/z 298.978484, Mass diff 0.001 (3.26 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C12H11Cl2FN2O2-5H]+, Rule of HR True" +302.03137 2921622.0 "Theoretical m/z 302.030237, Mass diff 0.001 (3.75 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-3H]+, Rule of HR True" +303.0383 181158.0 "Theoretical m/z 303.038062, Mass diff 0 (0.79 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-2H]+, Rule of HR False" +316.00662 372285.0 "Theoretical m/z 316.006728, Mass diff 0 (0 ppm), Formula C9H10Cl2F2N3O3" +318.00153 484008.0 "Theoretical m/z 318.000696, Mass diff 0.001 (2.62 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(=C2)CCCl, Annotation [C12H11Cl2F2N3O-3H]+, Rule of HR True" +320.04153 58056.0 "Theoretical m/z 320.042051, Mass diff 0 (0 ppm), Formula C14H14Cl2F2NO" +338.00775 410316.0 "Theoretical m/z 338.006916, Mass diff 0.001 (2.47 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CCCl, Annotation [C12H10Cl2F3N3O-H]+, Rule of HR True" +345.99677 2618042.0 "Theoretical m/z 345.99563, Mass diff 0.001 (3.3 ppm), SMILES O=CC(Cl)CC1=CC(=CC=C1Cl)N2N=C(N(C2=O)C(F)F)C, Annotation [C13H11Cl2F2N3O2-3H]+, Rule of HR True" + +SCANNUMBER: 5260 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C18H14N5O2BrCl2 +INCHIKEY: PSOVNZZNOMJUBI-UHFFFAOYSA-N +SMILES: CN=C(c1cc(C)cc(c1N=C(c1cc(nn1c1ncccc1Cl)Br)O)Cl)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Chlorantraniliprole +RETENTION_TIME: 6.589343 +PRECURSOR_MZ: 481.9785 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 4 +283.92297 5735542.0 "Theoretical m/z 283.922088, Mass diff 0.001 (3.11 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(=N)O, Annotation [C9H9BrClN3O-5H]+, Rule of HR True" +450.93774 4907420.0 "Theoretical m/z 450.935882, Mass diff 0.002 (4.12 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(O)=NC2=C(Cl)C=C(C=C2C(=N)O)C, Annotation [C17H15BrCl2N4O2-5H]+, Rule of HR True" +463.96796 71876.0 "Theoretical m/z 463.967487, Mass diff 0 (1.02 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=CC2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O-H]+, Rule of HR True" +481.97949 1501231.0 "Theoretical m/z 481.978071, Mass diff 0.001 (2.94 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=C(O)C2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O2+H]+, Rule of HR True" + +SCANNUMBER: 9818 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H8N4Cl2 +INCHIKEY: UXADOQPNKNTIHB-UHFFFAOYSA-N +SMILES: Clc1ccccc1c1nnc(nn1)c1ccccc1Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Clofentezine +RETENTION_TIME: 7.397017 +PRECURSOR_MZ: 303.0207 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 5 +92.0498 44376.0 "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N" +102.03414 382179.0 "Theoretical m/z 102.033822, Mass diff 0 (3.11 ppm), SMILES N=CC=1C=CC=CC1, Annotation [C7H7N-3H]+, Rule of HR True" +120.04463 495630.0 +130.04021 2783936.0 "Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES N=NC(=N)C=1C=CC=CC1, Annotation [C7H7N3-3H]+, Rule of HR True" +138.01057 2494447.0 "Theoretical m/z 138.010502, Mass diff 0 (0.5 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True" + +SCANNUMBER: 5584 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H15N3 +INCHIKEY: HAORKNGNJCEJBX-UHFFFAOYSA-N +SMILES: Cc1nc(Nc2ccccc2)nc(c1)C1CC1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Cyprodinil +RETENTION_TIME: 6.669806 +PRECURSOR_MZ: 226.1346 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 68 +89.03882 250501.0 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05441 2917894.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.0498 1832571.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +92.06236 327913.0 "Theoretical m/z 92.062054, Mass diff 0 (3.33 ppm), SMILES C(=CC1CC1)CC, Annotation [C7H12-4H]+, Rule of HR False" +93.0575 7935048.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" +94.06544 551055.0 "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True" +95.04928 1106686.0 +104.04984 578815.0 "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-3H]+, Rule of HR True" +105.04505 751939.0 "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True" +106.06546 3348979.0 "Theoretical m/z 106.065126, Mass diff 0 (3.15 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-3H]+, Rule of HR True" +107.07314 366893.0 "Theoretical m/z 107.072951, Mass diff 0 (1.77 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-2H]+, Rule of HR False" +108.06842 996581.0 +108.08108 5293585.0 "Theoretical m/z 108.080776, Mass diff 0 (2.81 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-H]+, Rule of HR True" +109.0761 435067.0 "Theoretical m/z 109.076025, Mass diff 0 (0.69 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2+H]+, Rule of HR True" +110.06014 373109.0 +115.0543 340655.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.0497 1136768.0 "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N" +117.0574 936588.0 "Theoretical m/z 117.057299, Mass diff 0 (0.87 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-6H]+, Rule of HR False" +118.05279 3491518.0 "Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-2H]+, Rule of HR False" +118.06519 1243941.0 "Theoretical m/z 118.065124, Mass diff 0 (0.56 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-5H]+, Rule of HR True" +119.06059 3591314.0 "Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-H]+, Rule of HR True" +123.09197 364628.0 "Theoretical m/z 123.091673, Mass diff 0 (2.41 ppm), SMILES N=1C=NC(=CC1C)CC, Annotation [C7H10N2+H]+, Rule of HR True" +124.07606 563904.0 +130.06528 192669.0 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" +131.06062 1377516.0 "Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True" +132.06825 1932161.0 +133.07642 3211678.0 "Theoretical m/z 133.076023, Mass diff 0 (2.99 ppm), SMILES N=1C=NC(=CC1C)C2CC2, Annotation [C8H10N2-H]+, Rule of HR True" +134.06033 753709.0 +142.06525 584454.0 "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N" +143.06068 1778669.0 "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True" +143.07307 279220.0 "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N" +144.05594 191195.0 "Theoretical m/z 144.055627, Mass diff 0 (2.17 ppm), SMILES N=C(N=C)NC=1C=CC=CC1, Annotation [C8H9N3-3H]+, Rule of HR True" +144.08099 2104332.0 "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N" +145.07616 882365.0 "Theoretical m/z 145.076023, Mass diff 0 (0.95 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-H]+, Rule of HR True" +149.07127 251299.0 +156.06825 169085.0 "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False" +157.0762 329957.0 "Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True" +158.0838 181590.0 "Theoretical m/z 158.083843, Mass diff 0 (0.27 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-4H]+, Rule of HR False" +159.09198 963940.0 "Theoretical m/z 159.091668, Mass diff 0 (1.96 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-3H]+, Rule of HR True" +165.06998 303199.0 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +167.06058 287846.0 "Theoretical m/z 167.060368, Mass diff 0 (1.27 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)CC, Annotation [C11H14N2-7H]+, Rule of HR True" +167.07332 1087973.0 +168.06824 523675.0 "Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False" +168.08109 896186.0 "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N" +169.07619 575896.0 "Theoretical m/z 169.076018, Mass diff 0 (1.01 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-5H]+, Rule of HR True" +170.0843 204211.0 +171.09184 238779.0 "Theoretical m/z 171.091668, Mass diff 0 (1 ppm), SMILES N(=CNC=1C=CC=CC1)CC2CC2, Annotation [C11H14N2-3H]+, Rule of HR True" +181.07629 410526.0 "Theoretical m/z 181.076024, Mass diff 0 (1.47 ppm), SMILES N(=CNC=1C=CC=CC1)C(=CCC)C, Annotation [C12H16N2-7H]+, Rule of HR True" +182.08427 540213.0 "Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-4H]+, Rule of HR False" +182.09682 243307.0 "Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N" +183.07944 619682.0 +183.09206 583441.0 "Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-3H]+, Rule of HR True" +184.08746 1461784.0 "Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True" +185.10789 904319.0 "Theoretical m/z 185.107319, Mass diff 0.001 (3.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-H]+, Rule of HR True" +191.07323 180652.0 +193.07642 1237200.0 "Theoretical m/z 193.076573, Mass diff 0 (0 ppm), Formula C13H9N2" +194.08405 2240403.0 +196.08698 270421.0 "Theoretical m/z 196.086923, Mass diff 0 (0.29 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-3H]+, Rule of HR True" +197.09528 430359.0 +198.10313 664506.0 "Theoretical m/z 198.102573, Mass diff 0.001 (2.81 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-H]+, Rule of HR True" +199.11044 212040.0 +207.0918 1191559.0 "Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2" +208.10004 666594.0 +209.10754 1644491.0 "Theoretical m/z 209.107873, Mass diff 0 (0 ppm), Formula C14H13N2" +210.10275 4134248.0 "Theoretical m/z 210.102573, Mass diff 0 (0.84 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C3CC3, Annotation [C13H13N3-H]+, Rule of HR True" +211.11086 699261.0 +224.1181 912227.0 "Theoretical m/z 224.118772, Mass diff 0 (0 ppm), Formula C14H14N3" +226.13422 16374867.0 "Theoretical m/z 226.133879, Mass diff 0 (1.51 ppm), SMILES N=1C(=NC(=CC1C)C2CC2)NC=3C=CC=CC3, Annotation [C14H15N3+H]+, Rule of HR True" + +SCANNUMBER: 614 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C6H10N6 +INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N +SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Cyromazine_1 +RETENTION_TIME: 0.7250975 +PRECURSOR_MZ: 167.1043 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 9 +85.05116 569181.0 "Theoretical m/z 85.050869, Mass diff 0 (3.43 ppm), SMILES N=CNC(=N)N, Annotation [C2H6N4-H]+, Rule of HR True" +108.05576 364390.0 "Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True" +110.0462 49797.0 "Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True" +125.08251 178192.0 "Theoretical m/z 125.082172, Mass diff 0 (2.7 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True" +127.07288 24861.0 "Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True" +139.07271 33973.0 "Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True" +150.0777 7345.0 "Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True" +151.07292 35146.0 "Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True" +167.10403 54669.0 "Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True" + +SCANNUMBER: 946 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C6H10N6 +INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N +SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Cyromazine_2 +RETENTION_TIME: 1.057777 +PRECURSOR_MZ: 167.1043 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 12 +85.05095 323769.0 +100.08693 5287.0 +108.05576 223896.0 "Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True" +110.0462 30873.0 "Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True" +112.06189 4105.0 "Theoretical m/z 112.061771, Mass diff 0 (1.06 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-H]+, Rule of HR True" +125.08213 95867.0 "Theoretical m/z 125.082172, Mass diff 0 (0.34 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True" +127.07288 11228.0 "Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True" +139.07271 22781.0 "Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True" +150.0777 3986.0 "Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True" +151.07292 16833.0 "Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True" +155.01868 3272.0 +167.10403 33800.0 "Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True" + +SCANNUMBER: 7508 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C19H22N2O3 +INCHIKEY: WXUZAHCNPWONDH-UHFFFAOYSA-N +SMILES: CON=C(c1ccccc1COc1cc(C)ccc1C)C(=NC)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Dimoxystrobin +RETENTION_TIME: 7.042906 +PRECURSOR_MZ: 327.1716 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 25 +89.03882 267042.0 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" +91.05465 1177860.0 "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +92.05786 587003.0 +106.06546 63219.0 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" +116.0497 4287725.0 "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N" +117.0574 207058.0 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N" +118.06553 62777.0 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" +121.06523 72575.0 "Theoretical m/z 121.064792, Mass diff 0 (3.62 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-H]+, Rule of HR True" +121.08883 992075.0 "Theoretical m/z 121.089149, Mass diff 0 (0 ppm), Formula C8H11N" +122.09238 613096.0 +134.06033 559976.0 "Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True" +135.08092 79495.0 "Theoretical m/z 135.080448, Mass diff 0 (3.5 ppm), SMILES O(C1=CC(=CC=C1C)C)C, Annotation [C9H12O-H]+, Rule of HR True" +148.07639 58182.0 "Theoretical m/z 148.075687, Mass diff 0.001 (4.75 ppm), SMILES OC(=NC)CC=1C=CC=CC1, Annotation [C9H11NO-H]+, Rule of HR True" +148.11266 1671042.0 "Theoretical m/z 148.112074, Mass diff 0.001 (3.96 ppm), SMILES N(=CCC=1C=CC=CC1C)C, Annotation [C10H13N+H]+, Rule of HR True" +149.10986 53924.0 +149.11572 1649040.0 +178.0778 129475.0 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" +180.08119 207313.0 "Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N" +193.10162 104706.0 "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13" +194.09711 110382.0 "Theoretical m/z 194.096974, Mass diff -0.001 (0 ppm), Formula C14H12N" +195.10469 223024.0 "Theoretical m/z 195.104799, Mass diff 0 (0 ppm), Formula C14H13N" +221.09647 105352.0 "Theoretical m/z 221.09664, Mass diff 0 (0 ppm), Formula C16H13O" +222.09152 46935.0 "Theoretical m/z 222.091889, Mass diff 0 (0 ppm), Formula C15H12NO" +222.10396 66419.0 +223.09956 719508.0 + +SCANNUMBER: 11226 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C20H22N2O +INCHIKEY: DMYHGDXADUDKCQ-UHFFFAOYSA-N +SMILES: CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Fenazaquin +RETENTION_TIME: 7.977267 +PRECURSOR_MZ: 307.1813 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 14 +91.05441 199112.0 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +103.05439 73599.0 "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True" +104.04984 64148.0 "Theoretical m/z 104.049472, Mass diff 0 (3.53 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True" +105.0702 917430.0 "Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True" +117.06997 181158.0 "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True" +119.0857 712865.0 "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True" +121.10135 76811.0 "Theoretical m/z 121.101179, Mass diff 0 (1.41 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12+H]+, Rule of HR True" +130.02905 143777.0 "Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES OCC=1C=CC=CC1N=C, Annotation [C8H9NO-5H]+, Rule of HR True" +131.08598 2116571.0 "Theoretical m/z 131.085519, Mass diff 0 (3.52 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True" +133.10155 485868.0 "Theoretical m/z 133.101169, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-H]+, Rule of HR True" +145.10149 85536.0 "Theoretical m/z 145.101175, Mass diff 0 (2.17 ppm), SMILES C=1C=C(C=CC1CC)C(C)C, Annotation [C11H16-3H]+, Rule of HR True" +146.10915 4833104.0 "Theoretical m/z 146.109, Mass diff 0 (1.03 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-2H]+, Rule of HR False" +147.05551 4215618.0 "Theoretical m/z 147.055296, Mass diff 0 (1.46 ppm), SMILES OC1=NC=NC=2C=CC=CC12, Annotation [C8H6N2O+H]+, Rule of HR True" +161.13255 3701806.0 "Theoretical m/z 161.13248, Mass diff 0 (0.43 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True" + +SCANNUMBER: 5614 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H17NO2Cl2 +INCHIKEY: VDLGAVXLJYLFDH-UHFFFAOYSA-N +SMILES: OC(=Nc1ccc(c(c1Cl)Cl)O)C1(C)CCCCC1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Fenhexamid +RETENTION_TIME: 6.679342 +PRECURSOR_MZ: 302.0717 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 6 +95.01299 111399.0 "Theoretical m/z 95.013304, Mass diff 0 (0 ppm), Formula C5H3O2" +97.10134 4001007.0 "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True" +142.00574 470488.0 "Theoretical m/z 142.00542, Mass diff 0 (2.25 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO-H]+, Rule of HR True" +143.0134 1124724.0 "Theoretical m/z 143.013245, Mass diff 0 (1.08 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO]+, Rule of HR False" +177.98218 162637.0 "Theoretical m/z 177.982099, Mass diff 0 (0.45 ppm), SMILES ClC1=C(Cl)C(N)=CC=C1O, Annotation [C6H5Cl2NO+H]+, Rule of HR True" +302.0708 49250.0 "Theoretical m/z 302.070906, Mass diff 0 (0.35 ppm), SMILES ClC1=C(Cl)C(N=C(O)C2(C)CCCCC2)=CC=C1O, Annotation [C14H17Cl2NO2+H]+, Rule of HR True" + +SCANNUMBER: 10879 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C24H27N3O4 +INCHIKEY: YYJNOYZRYGDPNH-UHFFFAOYSA-N +SMILES: Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Fenpyroximate +RETENTION_TIME: 7.825895 +PRECURSOR_MZ: 422.2081 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 90 +91.04206 117996.0 "Theoretical m/z 91.042199, Mass diff 0 (0 ppm), Formula C6H5N" +91.05465 106024.0 "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +92.0498 87696.0 "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N" +93.05774 260654.0 "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N" +94.04169 108699.0 "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False" +95.04953 62385.0 "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" +95.06073 350683.0 "Theoretical m/z 95.060375, Mass diff 0 (3.74 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2-H]+, Rule of HR True" +96.06861 923552.0 "Theoretical m/z 96.0682, Mass diff 0 (4.27 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2]+, Rule of HR False" +104.04984 232471.0 "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N" +106.06546 218843.0 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" +107.02439 77423.0 "Theoretical m/z 107.024538, Mass diff 0 (0 ppm), Formula C5H3N2O" +107.04966 430579.0 "Theoretical m/z 107.049139, Mass diff 0.001 (4.87 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O+H]+, Rule of HR True" +109.04004 148437.0 "Theoretical m/z 109.039636, Mass diff 0 (3.71 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-3H]+, Rule of HR True" +110.0716 266167.0 "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CCC(=NNC)C, Annotation [C5H11N3-3H]+, Rule of HR True" +111.05566 267693.0 "Theoretical m/z 111.055286, Mass diff 0 (3.37 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-H]+, Rule of HR True" +112.06348 143921.0 +113.07121 165810.0 "Theoretical m/z 113.070936, Mass diff 0 (2.42 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O+H]+, Rule of HR True" +117.05774 475621.0 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N" +118.06553 207059.0 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" +121.0638 98676.0 +121.07632 211577.0 "Theoretical m/z 121.076573, Mass diff 0 (0 ppm), Formula C7H9N2" +122.07175 1015735.0 "Theoretical m/z 122.07127, Mass diff 0 (3.94 ppm), SMILES N=CC1=CN(N=C1C)C, Annotation [C6H9N3-H]+, Rule of HR True" +123.05569 588803.0 "Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=C(C(=NN1C)C)C, Annotation [C6H10N2O-3H]+, Rule of HR True" +124.05084 136544.0 "Theoretical m/z 124.050536, Mass diff 0 (2.45 ppm), SMILES ON=CCC(=NNC)C, Annotation [C5H11N3O-5H]+, Rule of HR True" +129.05762 234973.0 "Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N" +130.06567 646047.0 "Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N" +131.06102 64470.0 "Theoretical m/z 131.060923, Mass diff -0.001 (0 ppm), Formula C8H7N2" +131.07352 162979.0 "Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N" +132.04504 124496.0 "Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OCC=1C=CC=CC1)=C, Annotation [C8H9NO-3H]+, Rule of HR True" +132.06866 204911.0 +135.04469 1656891.0 "Theoretical m/z 135.044056, Mass diff 0.001 (4.7 ppm), SMILES O=C(O)C1=CC=C(C=C1)C, Annotation [C8H8O2-H]+, Rule of HR True" +136.05099 82782.0 "Theoretical m/z 136.050531, Mass diff 0 (3.38 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-3H]+, Rule of HR True" +137.05911 95506.0 +138.06671 5569473.0 "Theoretical m/z 138.066181, Mass diff 0.001 (3.83 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-H]+, Rule of HR True" +139.0507 103856.0 "Theoretical m/z 139.050752, Mass diff 0 (0 ppm), Formula C6H7N2O2" +141.05769 86459.0 "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N" +142.05298 63910.0 +142.0657 196862.0 "Theoretical m/z 142.065674, Mass diff -0.001 (0 ppm), Formula C10H8N" +143.06068 233150.0 "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2" +143.07355 214610.0 "Theoretical m/z 143.073499, Mass diff -0.001 (0 ppm), Formula C10H9N" +144.0448 925002.0 "Theoretical m/z 144.044387, Mass diff 0 (2.87 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-5H]+, Rule of HR True" +144.06847 64229.0 "Theoretical m/z 144.068748, Mass diff 0 (0 ppm), Formula C9H8N2" +144.08099 258802.0 "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N" +145.0527 116335.0 "Theoretical m/z 145.052212, Mass diff 0 (3.36 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-4H]+, Rule of HR False" +145.06537 86828.0 "Theoretical m/z 145.064798, Mass diff 0.001 (3.94 ppm), SMILES O(C=CCC)C=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True" +145.07661 796518.0 "Theoretical m/z 145.076573, Mass diff -0.001 (0 ppm), Formula C9H9N2" +146.06033 143788.0 "Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-3H]+, Rule of HR True" +146.08401 227348.0 "Theoretical m/z 146.084398, Mass diff 0 (0 ppm), Formula C9H10N2" +155.04976 327910.0 "Theoretical m/z 155.04969, Mass diff -0.001 (0 ppm), Formula C11H7O" +155.06065 279544.0 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" +156.06877 75745.0 "Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2" +157.05295 67758.0 +157.0614 631707.0 "Theoretical m/z 157.061317, Mass diff -0.001 (0 ppm), Formula C6H9N2O3" +157.0762 440265.0 "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2" +158.06033 63862.0 "Theoretical m/z 158.060037, Mass diff 0 (1.85 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-3H]+, Rule of HR True" +158.08434 1135306.0 "Theoretical m/z 158.084398, Mass diff 0 (0 ppm), Formula C10H10N2" +159.06828 1092296.0 "Theoretical m/z 159.067862, Mass diff 0 (2.63 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-2H]+, Rule of HR False" +159.09198 191557.0 "Theoretical m/z 159.092223, Mass diff 0 (0 ppm), Formula C10H11N2" +160.07613 68662.0 "Theoretical m/z 160.075687, Mass diff 0 (2.77 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-H]+, Rule of HR True" +169.07677 248853.0 "Theoretical m/z 169.076573, Mass diff -0.001 (0 ppm), Formula C11H9N2" +170.06049 475510.0 "Theoretical m/z 170.060042, Mass diff 0 (2.63 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-5H]+, Rule of HR True" +170.0843 65958.0 +171.05582 124587.0 "Theoretical m/z 171.055292, Mass diff 0.001 (3.09 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-3H]+, Rule of HR True" +171.09184 186652.0 "Theoretical m/z 171.092223, Mass diff 0 (0 ppm), Formula C11H11N2" +172.07626 63322.0 "Theoretical m/z 172.075693, Mass diff 0.001 (3.3 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-3H]+, Rule of HR True" +172.08717 90299.0 "Theoretical m/z 172.087472, Mass diff 0 (0 ppm), Formula C10H10N3" +173.07166 613565.0 "Theoretical m/z 173.070942, Mass diff 0.001 (4.15 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-H]+, Rule of HR True" +174.07939 186701.0 "Theoretical m/z 174.078767, Mass diff 0.001 (3.58 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O]+, Rule of HR False" +174.10281 124566.0 "Theoretical m/z 174.103122, Mass diff 0 (0 ppm), Formula C10H12N3" +183.0555 60224.0 "Theoretical m/z 183.055282, Mass diff 0 (1.19 ppm), SMILES N=CC(=COC=1C=CC=CC1)C(=N)C, Annotation [C11H12N2O-5H]+, Rule of HR True" +185.0714 282332.0 "Theoretical m/z 185.070932, Mass diff 0 (2.53 ppm), SMILES N=1NC(OC=2C=CC=CC2)=C(C1C)C, Annotation [C11H12N2O-3H]+, Rule of HR True" +186.05576 83272.0 "Theoretical m/z 186.054961, Mass diff 0.001 (4.29 ppm), SMILES ON=CC(=COC=1C=CC=CC1)CC, Annotation [C11H13NO2-5H]+, Rule of HR True" +186.10275 837404.0 "Theoretical m/z 186.103122, Mass diff 0 (0 ppm), Formula C11H12N3" +187.08711 307005.0 "Theoretical m/z 187.086582, Mass diff 0.001 (2.82 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O-H]+, Rule of HR True" +187.11115 179545.0 +188.08208 68182.0 "Theoretical m/z 188.081842, Mass diff 0 (1.27 ppm), SMILES N=CC=C(OC=1C=CC=CC1)N(N)C, Annotation [C10H13N3O-3H]+, Rule of HR True" +188.09454 56664.0 "Theoretical m/z 188.094407, Mass diff 0 (0.71 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O]+, Rule of HR False" +189.10245 172485.0 "Theoretical m/z 189.102232, Mass diff 0 (1.15 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O+H]+, Rule of HR True" +197.0715 161124.0 "Theoretical m/z 197.071488, Mass diff -0.001 (0 ppm), Formula C12H9N2O" +198.07919 265419.0 +199.07426 148687.0 +199.08707 368116.0 "Theoretical m/z 199.086593, Mass diff 0 (2.4 ppm), SMILES N=CC(=C(OC=1C=CC=CC1)NC)CC, Annotation [C12H16N2O-5H]+, Rule of HR True" +200.08215 638373.0 "Theoretical m/z 200.081836, Mass diff 0 (1.57 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O-H]+, Rule of HR True" +201.10309 239504.0 "Theoretical m/z 201.102237, Mass diff 0.001 (4.24 ppm), SMILES N1=C(C(=C(OC=2C=CC=CC2)N1C)C)C, Annotation [C12H14N2O-H]+, Rule of HR True" +202.09793 790032.0 "Theoretical m/z 202.097486, Mass diff 0 (2.19 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O+H]+, Rule of HR True" +214.09836 4878472.0 "Theoretical m/z 214.097492, Mass diff 0.001 (4.05 ppm), SMILES N=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O-H]+, Rule of HR True" +215.10576 1548726.0 +230.09335 285190.0 "Theoretical m/z 230.092395, Mass diff 0.001 (4.15 ppm), SMILES ON=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O2-H]+, Rule of HR True" +231.10078 772223.0 +366.14682 271014.0 "Theoretical m/z 366.145381, Mass diff -0.002 (0 ppm), Formula C20H20N3O4" + +SCANNUMBER: 1609 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C9H6N3OF3 +INCHIKEY: RLQJEEJISHYWON-UHFFFAOYSA-N +SMILES: N#CCN=C(c1cnccc1C(F)(F)F)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Flonicamid +RETENTION_TIME: 1.603478 +PRECURSOR_MZ: 230.054 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 22 +98.04052 1513015.0 "Theoretical m/z 98.040602, Mass diff 0 (0 ppm), Formula C5H5FN" +101.01998 130358.0 "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2" +126.03515 270418.0 "Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO" +128.0309 1130827.0 "Theoretical m/z 128.030628, Mass diff 0 (2.13 ppm), SMILES FC(F)C=1C=CN=CC1, Annotation [C6H5F2N-H]+, Rule of HR True" +129.03873 894240.0 +134.04785 187862.0 +135.03584 106359.0 "Theoretical m/z 135.035851, Mass diff -0.001 (0 ppm), Formula C7H4FN2" +136.04333 85854.0 +140.03102 72212.0 "Theoretical m/z 140.030633, Mass diff 0 (2.76 ppm), SMILES FC(F)C=1C=CN=CC1C, Annotation [C7H7F2N-3H]+, Rule of HR True" +144.02579 576288.0 "Theoretical m/z 144.026095, Mass diff 0 (0 ppm), Formula C6H4F2NO" +146.02148 1739781.0 "Theoretical m/z 146.021213, Mass diff 0 (1.83 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N-H]+, Rule of HR True" +147.02966 723489.0 +148.03722 5717933.0 "Theoretical m/z 148.036863, Mass diff 0 (2.41 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N+H]+, Rule of HR True" +153.04604 178370.0 "Theoretical m/z 153.046416, Mass diff 0 (0 ppm), Formula C7H6FN2O" +155.04199 750642.0 "Theoretical m/z 155.041538, Mass diff 0 (2.92 ppm), SMILES FC(F)C=1C=CN=CC1C=N, Annotation [C7H6F2N2-H]+, Rule of HR True" +156.02586 62411.0 "Theoretical m/z 156.025552, Mass diff 0 (1.97 ppm), SMILES FC(F)C=1C=CN=CC1CO, Annotation [C7H7F2NO-3H]+, Rule of HR True" +164.03217 431199.0 "Theoretical m/z 164.032323, Mass diff 0 (0 ppm), Formula C6H5F3NO" +174.01654 1374723.0 "Theoretical m/z 174.016673, Mass diff 0 (0 ppm), Formula C7H3F3NO" +175.0481 152887.0 "Theoretical m/z 175.047758, Mass diff 0 (1.95 ppm), SMILES FC(F)(F)C=1C=CN=CC1C=N, Annotation [C7H5F3N2+H]+, Rule of HR True" +176.0318 1685318.0 "Theoretical m/z 176.031772, Mass diff 0 (0.16 ppm), SMILES FC(F)(F)C=1C=CN=CC1CO, Annotation [C7H6F3NO-H]+, Rule of HR True" +183.0369 1014810.0 "Theoretical m/z 183.036447, Mass diff 0 (2.48 ppm), SMILES FC(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H8F2N2O-3H]+, Rule of HR True" +203.04269 761411.0 "Theoretical m/z 203.042667, Mass diff 0 (0.11 ppm), SMILES FC(F)(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H7F3N2O-H]+, Rule of HR True" + +SCANNUMBER: 7721 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C21H16N4O5ClF +INCHIKEY: UFEODZBUAFNAEU-UHFFFAOYSA-N +SMILES: CON=C(c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)C1=NOCCO1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Fluoxastrobin +RETENTION_TIME: 7.061409 +PRECURSOR_MZ: 459.0882 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 85 +90.03426 262008.0 "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N" +93.0339 81235.0 "Theoretical m/z 93.033489, Mass diff 0 (4.42 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True" +95.04953 126363.0 "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" +104.04984 132927.0 "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N" +105.04505 96553.0 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" +106.02911 119639.0 "Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO" +111.04436 132213.0 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" +118.05279 109270.0 "Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2" +119.03689 143696.0 "Theoretical m/z 119.036566, Mass diff 0 (2.72 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-2H]+, Rule of HR False" +120.04464 501451.0 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" +122.04026 150489.0 "Theoretical m/z 122.040602, Mass diff 0 (0 ppm), Formula C7H5FN" +129.01041 330269.0 "Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC=1C=CC=CC1O, Annotation [C6H5ClO+H]+, Rule of HR True" +129.04503 292390.0 "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2" +130.02905 326516.0 "Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES N(=C)COC=1C=CC=CC1, Annotation [C8H9NO-5H]+, Rule of HR True" +130.04021 649052.0 "Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3" +132.04463 118853.0 "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True" +134.04034 93930.0 "Theoretical m/z 134.040602, Mass diff 0 (0 ppm), Formula C8H5FN" +138.011 2207225.0 "Theoretical m/z 138.011052, Mass diff 0 (0 ppm), Formula C7H5ClN" +138.99483 184424.0 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1OC, Annotation [C7H7ClO-3H]+, Rule of HR True" +139.00627 992155.0 "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2" +144.03229 102927.0 "Theoretical m/z 144.031811, Mass diff 0 (3.33 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-4H]+, Rule of HR False" +145.04005 956703.0 "Theoretical m/z 145.039636, Mass diff 0 (2.85 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-3H]+, Rule of HR True" +150.03526 1178492.0 "Theoretical m/z 150.034967, Mass diff 0 (1.95 ppm), SMILES FCC(=N)OC=1C=CC=CC1, Annotation [C8H8FNO-3H]+, Rule of HR True" +151.00616 106379.0 "Theoretical m/z 151.006301, Mass diff 0 (0 ppm), Formula C7H4ClN2" +154.04019 85122.0 "Theoretical m/z 154.040522, Mass diff 0 (0 ppm), Formula C9H4N3" +157.04028 88434.0 "Theoretical m/z 157.039641, Mass diff 0.001 (4.07 ppm), SMILES N=CC(=NOC)C=1C=CC=CC1, Annotation [C9H10N2O-5H]+, Rule of HR True" +159.036 96008.0 "Theoretical m/z 159.035851, Mass diff -0.001 (0 ppm), Formula C9H4FN2" +160.02722 141264.0 "Theoretical m/z 160.027765, Mass diff 0 (0 ppm), Formula C5H7ClN3O" +160.04352 103289.0 +161.03488 323066.0 "Theoretical m/z 161.035102, Mass diff 0 (0 ppm), Formula C8H5N2O2" +162.03548 140596.0 "Theoretical m/z 162.034967, Mass diff 0.001 (3.17 ppm), SMILES FC=C(N=C)OC=1C=CC=CC1, Annotation [C9H8FNO-3H]+, Rule of HR True" +162.04268 203634.0 "Theoretical m/z 162.043415, Mass diff 0 (0 ppm), Formula C5H9ClN3O" +162.0554 114359.0 "Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES OCC(=NOC)C=1C=CC=CC1, Annotation [C9H11NO2-3H]+, Rule of HR True" +163.00633 194952.0 "Theoretical m/z 163.006301, Mass diff -0.001 (0 ppm), Formula C8H4ClN2" +163.05046 168483.0 "Theoretical m/z 163.050752, Mass diff 0 (0 ppm), Formula C8H7N2O2" +164.03441 768408.0 "Theoretical m/z 164.034768, Mass diff 0 (0 ppm), Formula C8H6NO3" +168.00159 464518.0 "Theoretical m/z 168.00163, Mass diff -0.001 (0 ppm), Formula C8H4ClFN" +170.03549 190735.0 "Theoretical m/z 170.035437, Mass diff -0.001 (0 ppm), Formula C9H4N3O" +175.03069 390492.0 "Theoretical m/z 175.030211, Mass diff 0 (2.73 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-5H]+, Rule of HR True" +176.0387 156295.0 "Theoretical m/z 176.038037, Mass diff 0.001 (3.77 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-4H]+, Rule of HR False" +178.02998 1064297.0 "Theoretical m/z 178.030432, Mass diff 0 (0 ppm), Formula C9H5FNO2" +179.00104 397625.0 "Theoretical m/z 179.001215, Mass diff 0 (0 ppm), Formula C8H4ClN2O" +183.99632 171687.0 "Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES FC=C(OC=1C=CC=CC1Cl)N, Annotation [C8H7ClFNO-3H]+, Rule of HR True" +188.03847 7591765.0 "Theoretical m/z 188.038046, Mass diff 0 (2.25 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-2H]+, Rule of HR False" +188.05785 92062.0 +189.04591 91704.0 "Theoretical m/z 189.045871, Mass diff 0 (0.2 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-H]+, Rule of HR True" +190.04181 129380.0 +191.02574 180590.0 "Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO" +202.04166 121581.0 "Theoretical m/z 202.042352, Mass diff 0 (0 ppm), Formula C12H9ClN" +205.04123 347646.0 "Theoretical m/z 205.040775, Mass diff 0 (2.22 ppm), SMILES FC=1C(O)=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O2-H]+, Rule of HR True" +205.06093 241613.0 "Theoretical m/z 205.060764, Mass diff 0 (0.81 ppm), SMILES ON=C(C1=NOCCO1)C=2C=CC=CC2, Annotation [C10H10N2O3-H]+, Rule of HR True" +214.00674 231209.0 "Theoretical m/z 214.006565, Mass diff 0 (0.82 ppm), SMILES FC(=COC=1C=CC=CC1Cl)C(=N)O, Annotation [C9H7ClFNO2-H]+, Rule of HR True" +214.0412 97985.0 "Theoretical m/z 214.041665, Mass diff 0 (0 ppm), Formula C11H5FN3O" +216.05721 78878.0 "Theoretical m/z 216.058002, Mass diff 0 (0 ppm), Formula C13H11ClN" +218.03612 98376.0 "Theoretical m/z 218.03658, Mass diff 0 (0 ppm), Formula C10H5FN3O2" +223.00748 102872.0 "Theoretical m/z 223.0069, Mass diff 0.001 (2.6 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2Cl, Annotation [C10H6ClFN2O-H]+, Rule of HR True" +223.9912 115573.0 "Theoretical m/z 223.990905, Mass diff 0 (1.32 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)CO, Annotation [C10H9ClFNO2-5H]+, Rule of HR True" +225.05933 90781.0 "Theoretical m/z 225.059479, Mass diff 0 (0 ppm), Formula C11H11ClFN2" +228.04449 112509.0 "Theoretical m/z 228.044939, Mass diff 0 (0 ppm), Formula C16H6NO" +229.02827 136264.0 "Theoretical m/z 229.028206, Mass diff 0 (0.28 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-8H]+, Rule of HR False" +230.03622 724472.0 "Theoretical m/z 230.036031, Mass diff 0 (0.82 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-7H]+, Rule of HR True" +240.04454 142077.0 "Theoretical m/z 240.044939, Mass diff 0 (0 ppm), Formula C17H6NO" +241.05283 128789.0 "Theoretical m/z 241.053251, Mass diff 0 (0 ppm), Formula C14H10ClN2" +244.05261 88750.0 "Theoretical m/z 244.051675, Mass diff 0.001 (3.83 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C=NOC, Annotation [C12H10FN3O2-3H]+, Rule of HR True" +246.0312 274116.0 "Theoretical m/z 246.030949, Mass diff 0 (1.02 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C(=N)O, Annotation [C11H12FN3O3-7H]+, Rule of HR True" +251.06181 83031.0 "Theoretical m/z 251.062066, Mass diff 0 (0 ppm), Formula C15H8FN2O" +252.06947 77596.0 "Theoretical m/z 252.070378, Mass diff 0 (0 ppm), Formula C12H12ClFN3" +255.03178 103007.0 "Theoretical m/z 255.032516, Mass diff 0 (0 ppm), Formula C14H8ClN2O" +257.04721 91609.0 "Theoretical m/z 257.046941, Mass diff 0 (1.05 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C12H13FN4O2-7H]+, Rule of HR True" +266.01273 226670.0 "Theoretical m/z 266.013257, Mass diff 0 (0 ppm), Formula C11H6ClFN3O2" +274.06223 117152.0 "Theoretical m/z 274.06225, Mass diff 0 (0.07 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C(=NOC)CO, Annotation [C13H12FN3O3-3H]+, Rule of HR True" +277.06509 115503.0 "Theoretical m/z 277.065627, Mass diff 0 (0 ppm), Formula C13H11ClFN4" +278.07285 221625.0 "Theoretical m/z 278.073652, Mass diff 0 (0 ppm), Formula C18H13ClN" +279.05734 137186.0 "Theoretical m/z 279.056421, Mass diff 0.001 (3.29 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-3H]+, Rule of HR True" +280.06467 243149.0 "Theoretical m/z 280.064246, Mass diff 0 (1.52 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-2H]+, Rule of HR False" +304.0531 127719.0 "Theoretical m/z 304.053516, Mass diff 0 (1.37 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2-H]+, Rule of HR True" +306.0679 3047910.0 "Theoretical m/z 306.069166, Mass diff 0.001 (4.14 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2+H]+, Rule of HR True" +313.04251 87383.0 "Theoretical m/z 313.04316, Mass diff 0 (0 ppm), Formula C18H11ClFO2" +315.03339 303129.0 "Theoretical m/z 315.0331, Mass diff 0 (0.92 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2Cl)OC=3C=CC=CC3, Annotation [C16H10ClFN2O2-H]+, Rule of HR True" +318.06851 266951.0 "Theoretical m/z 318.068567, Mass diff 0 (0 ppm), Formula C20H13ClNO" +331.0636 304000.0 "Theoretical m/z 331.064405, Mass diff 0.001 (2.43 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C)OC=3C=CC=CC3Cl, Annotation [C17H12ClFN2O2+H]+, Rule of HR True" +340.02972 444209.0 "Theoretical m/z 340.028344, Mass diff 0.001 (4.05 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-3H]+, Rule of HR True" +342.04449 118004.0 "Theoretical m/z 342.043995, Mass diff 0 (1.45 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-H]+, Rule of HR True" +367.03973 216560.0 "Theoretical m/z 367.03927, Mass diff 0 (1.25 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=N)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O2-3H]+, Rule of HR True" +383.03424 104628.0 "Theoretical m/z 383.034173, Mass diff 0 (0.17 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=NO)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O3-3H]+, Rule of HR True" + +SCANNUMBER: 3979 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C17H16NO2F3 +INCHIKEY: PTCGDEVVHUXTMP-UHFFFAOYSA-N +SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C(F)(F)F)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Flutolanil +RETENTION_TIME: 6.193638 +PRECURSOR_MZ: 324.1214 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 12 +111.04436 4020810.0 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" +121.03985 3392917.0 +130.02905 2402830.0 "Theoretical m/z 130.029289, Mass diff 0 (0 ppm), Formula C8H4NO" +145.02599 877135.0 "Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True" +166.06538 168609.0 "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N" +173.02094 3306207.0 "Theoretical m/z 173.021424, Mass diff 0 (0 ppm), Formula C8H4F3O" +194.0601 203214.0 "Theoretical m/z 194.060037, Mass diff 0 (0.32 ppm), SMILES OC1=CC=CC(N=CC=2C=CC=CC2)=C1, Annotation [C13H11NO-3H]+, Rule of HR True" +214.06641 383897.0 "Theoretical m/z 214.066817, Mass diff 0 (0 ppm), Formula C13H9FNO" +222.05511 217155.0 "Theoretical m/z 222.055503, Mass diff 0 (0 ppm), Formula C14H8NO2" +242.05533 161728.0 +242.06139 15929322.0 "Theoretical m/z 242.061732, Mass diff 0 (0 ppm), Formula C14H9FNO2" +262.06796 878870.0 "Theoretical m/z 262.067402, Mass diff 0.001 (2.13 ppm), SMILES FC(F)C=1C=CC=CC1C(O)=NC=2C=CC=C(O)C2, Annotation [C14H11F2NO2-H]+, Rule of HR True" + +SCANNUMBER: 3970 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C17H19NO4 +INCHIKEY: CIEXPHRYOLIQQD-ZDUSSCGKSA-N +SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Furalaxyl +RETENTION_TIME: 6.193638 +PRECURSOR_MZ: 302.1392 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 1 +95.01299 22120298.0 "Theoretical m/z 95.01276, Mass diff 0 (2.42 ppm), SMILES O=CC=1OC=CC1, Annotation [C5H4O2-H]+, Rule of HR True" + +SCANNUMBER: 2732 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H14N2OCl2 +INCHIKEY: PZBPKYOVPCNPJY-AWEZNQCLSA-N +SMILES: C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Imazalil +RETENTION_TIME: 3.913752 +PRECURSOR_MZ: 297.0566 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 17 +102.04659 83349.0 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +109.0761 370634.0 "Theoretical m/z 109.076573, Mass diff 0 (0 ppm), Formula C6H9N2" +122.99966 169161.0 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" +129.07021 173674.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +137.01562 175055.0 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" +138.02319 151710.0 +141.0703 676682.0 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +149.01559 103927.0 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" +150.02344 201572.0 +158.97626 8128112.0 "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" +164.03893 173925.0 +172.99223 1736974.0 "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True" +175.03131 122074.0 "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl" +176.0387 901695.0 +186.97179 139839.0 "Theoretical m/z 186.9712, Mass diff 0.001 (3.15 ppm), SMILES ClC1=CC=C(C(Cl)=C1)COC, Annotation [C8H8Cl2O-3H]+, Rule of HR True" +200.98682 142186.0 "Theoretical m/z 200.986841, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(OC)C, Annotation [C9H10Cl2O-3H]+, Rule of HR True" +255.00883 411510.0 "Theoretical m/z 255.008655, Mass diff 0 (0.69 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)CN2C=NC=C2, Annotation [C11H10Cl2N2O-H]+, Rule of HR True" + +SCANNUMBER: 2109 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C9H10N5O2Cl +INCHIKEY: YWTYJOPNNQFBPC-UHFFFAOYSA-N +SMILES: O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Imidacloprid +RETENTION_TIME: 3.079668 +PRECURSOR_MZ: 256.0602 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 36 +99.05553 45726.0 "Theoretical m/z 99.055838, Mass diff 0 (0 ppm), Formula C4H7N2O" +105.04505 49039.0 "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-3H]+, Rule of HR True" +106.06546 54345.0 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" +107.06065 64812.0 "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-H]+, Rule of HR True" +113.00283 42520.0 "Theoretical m/z 113.002679, Mass diff 0 (1.34 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN]+, Rule of HR False" +119.04804 44604.0 +119.06059 69901.0 "Theoretical m/z 119.060373, Mass diff 0 (1.83 ppm), SMILES N=1C=CC=C(C1)CNC, Annotation [C7H10N2-3H]+, Rule of HR True" +120.05593 48869.0 "Theoretical m/z 120.056172, Mass diff 0 (0 ppm), Formula C6H6N3" +126.01085 269914.0 "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True" +127.01869 53555.0 "Theoretical m/z 127.018327, Mass diff 0 (2.86 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN]+, Rule of HR False" +128.02625 263416.0 "Theoretical m/z 128.026152, Mass diff 0 (0.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN+H]+, Rule of HR True" +131.06062 65155.0 "Theoretical m/z 131.060378, Mass diff 0 (1.85 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-5H]+, Rule of HR True" +132.05562 39478.0 "Theoretical m/z 132.056172, Mass diff 0 (0 ppm), Formula C7H6N3" +133.06364 158210.0 +133.076 126641.0 "Theoretical m/z 133.076028, Mass diff 0 (0.21 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-3H]+, Rule of HR True" +134.07159 138270.0 "Theoretical m/z 134.071822, Mass diff 0 (0 ppm), Formula C7H8N3" +141.02173 133666.0 "Theoretical m/z 141.021396, Mass diff 0 (2.37 ppm), SMILES ClC1=NC=C(C=C1)CN, Annotation [C6H7ClN2-H]+, Rule of HR True" +146.05891 66316.0 +146.0717 317182.0 "Theoretical m/z 146.071273, Mass diff 0 (2.92 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-5H]+, Rule of HR True" +147.06651 418911.0 "Theoretical m/z 147.067071, Mass diff 0 (0 ppm), Formula C7H7N4" +148.08702 165957.0 "Theoretical m/z 148.086923, Mass diff 0 (0.66 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-3H]+, Rule of HR True" +158.07153 211685.0 "Theoretical m/z 158.071267, Mass diff 0 (1.66 ppm), SMILES N=1C=CC=C(C1)CN2C=NCC2, Annotation [C9H11N3-3H]+, Rule of HR True" +159.06667 39062.0 "Theoretical m/z 159.067071, Mass diff 0 (0 ppm), Formula C8H7N4" +159.07906 265140.0 +166.01717 43422.0 "Theoretical m/z 166.016656, Mass diff 0.001 (3.09 ppm), SMILES ClC1=NC=C(C=C1)CNC=N, Annotation [C7H8ClN3-3H]+, Rule of HR True" +167.03738 137027.0 "Theoretical m/z 167.037057, Mass diff 0 (1.93 ppm), SMILES ClC1=NC=C(C=C1)CNCC, Annotation [C8H11ClN2-3H]+, Rule of HR True" +173.08266 507123.0 "Theoretical m/z 173.082177, Mass diff 0 (2.79 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-3H]+, Rule of HR True" +174.09048 481291.0 +175.09782 2784924.0 "Theoretical m/z 175.097828, Mass diff 0 (0.04 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-H]+, Rule of HR True" +180.03256 49532.0 "Theoretical m/z 180.032297, Mass diff 0 (1.46 ppm), SMILES ClC1=NC=C(C=C1)CN(C=N)C, Annotation [C8H10ClN3-3H]+, Rule of HR True" +181.02791 160573.0 "Theoretical m/z 181.027551, Mass diff 0 (1.98 ppm), SMILES ClC1=NC=C(C=C1)CNC(=N)N, Annotation [C7H9ClN4-3H]+, Rule of HR True" +191.09306 100802.0 "Theoretical m/z 191.093286, Mass diff 0 (0 ppm), Formula C9H11N4O" +194.04849 73037.0 "Theoretical m/z 194.047947, Mass diff 0.001 (2.8 ppm), SMILES ClC1=NC=C(C=C1)CN2C=NCC2, Annotation [C9H10ClN3-H]+, Rule of HR True" +208.05171 91411.0 +209.05724 1316587.0 +209.05885 3531093.0 "Theoretical m/z 209.058857, Mass diff 0 (0.03 ppm), SMILES ClC1=NC=C(C=C1)CN2C(=NCC2)N, Annotation [C9H11ClN4-H]+, Rule of HR True" + +SCANNUMBER: 7168 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C23H22NO4Cl +INCHIKEY: KWLVWJPJKJMCSH-JOCHJYFZSA-N +SMILES: C#CCOC(c1ccc(cc1)Cl)C(=NCCc1ccc(c(c1)OC)OCC#C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Mandipropamid +RETENTION_TIME: 6.964275 +PRECURSOR_MZ: 412.1314 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 5 +204.10207 530532.0 "Theoretical m/z 204.101911, Mass diff 0 (0.78 ppm), SMILES C#CCOC1=CC=C(C=C1)CCN=CO, Annotation [C12H13NO2+H]+, Rule of HR True" +328.11053 16472820.0 "Theoretical m/z 328.109877, Mass diff 0.001 (1.99 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C=C2, Annotation [C19H18ClNO2+H]+, Rule of HR True" +356.10495 7175862.0 "Theoretical m/z 356.104786, Mass diff 0 (0.46 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C20H20ClNO3-H]+, Rule of HR True" +412.04471 215694.0 +412.13226 2828841.0 "Theoretical m/z 412.131025, Mass diff 0.001 (3 ppm), SMILES ClC1=CC=C(C=C1)C(OCC#C)C(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C23H22ClNO4+H]+, Rule of HR True" + +SCANNUMBER: 7089 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H13N3 +INCHIKEY: CIFWZNRJIBNXRE-UHFFFAOYSA-N +SMILES: CC#Cc1nc(Nc2ccccc2)nc(c1)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Mepanipyrim +RETENTION_TIME: 6.936112 +PRECURSOR_MZ: 224.1185 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 102 +89.03882 517274.0 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +90.03403 2492239.0 "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=C(C#CC)C=C, Annotation [C6H7N-3H]+, Rule of HR True" +91.04182 279822.0 "Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False" +91.05441 689902.0 "Theoretical m/z 91.054223, Mass diff 0 (2.05 ppm), SMILES C(#CCC=CC)C, Annotation [C7H10-3H]+, Rule of HR True" +92.0498 1156467.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +93.0575 1581720.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" +94.04169 907699.0 +94.06544 4247548.0 "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True" +95.04928 7648441.0 +96.04461 836099.0 +104.04984 9863130.0 "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-3H]+, Rule of HR True" +105.04505 4799141.0 "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True" +105.05748 280682.0 "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-2H]+, Rule of HR False" +106.05285 481449.0 +106.06546 21345988.0 "Theoretical m/z 106.065128, Mass diff 0 (3.13 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-H]+, Rule of HR True" +107.06065 1636304.0 "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True" +107.07314 792818.0 "Theoretical m/z 107.072953, Mass diff 0 (1.75 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N]+, Rule of HR False" +115.05464 3041902.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.0497 1214108.0 "Theoretical m/z 116.049476, Mass diff 0 (1.93 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-5H]+, Rule of HR True" +117.0574 623912.0 "Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-4H]+, Rule of HR False" +118.05279 352181.0 "Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2]+, Rule of HR False" +118.06553 2089902.0 "Theoretical m/z 118.065126, Mass diff 0 (3.42 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-3H]+, Rule of HR True" +119.06059 6016274.0 "Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2+H]+, Rule of HR True" +121.07632 4716914.0 "Theoretical m/z 121.076025, Mass diff 0 (2.44 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2+H]+, Rule of HR True" +122.06017 546355.0 +124.07606 570495.0 +128.04958 351035.0 "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N" +128.06239 268794.0 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.04503 342815.0 "Theoretical m/z 129.044723, Mass diff 0 (2.38 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-5H]+, Rule of HR True" +129.05762 223642.0 "Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N" +129.07021 809903.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +130.04021 505143.0 "Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES C(#CC)C1=NC(=NC=C1)N, Annotation [C7H7N3-3H]+, Rule of HR True" +130.05293 226615.0 +130.06528 631733.0 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" +131.06062 6745162.0 "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES C(#CC)C1=NC=NC(=C1)C, Annotation [C8H8N2-H]+, Rule of HR True" +132.06825 1922003.0 +139.05466 759207.0 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +139.08679 888214.0 +140.0497 2660486.0 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" +141.05769 432867.0 "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N" +142.06525 4535240.0 "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N" +143.06068 6551342.0 "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True" +143.07307 827696.0 "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N" +146.06033 239932.0 +146.0717 582762.0 "Theoretical m/z 146.071277, Mass diff 0 (2.89 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)N, Annotation [C8H9N3-H]+, Rule of HR True" +147.07945 1981982.0 +149.07127 472905.0 +152.06248 907036.0 +153.06992 747588.0 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.06532 634466.0 "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N" +155.06065 477098.0 "Theoretical m/z 155.060373, Mass diff 0 (1.79 ppm), SMILES C#CC=NCNC=1C=CC=CC1, Annotation [C10H10N2-3H]+, Rule of HR True" +156.06825 343240.0 "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False" +156.08081 938982.0 "Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N" +157.0762 689823.0 "Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True" +157.08888 215289.0 +158.08434 241364.0 "Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False" +159.09198 967686.0 "Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True" +160.07613 1334605.0 +165.05745 274138.0 +166.06538 1659086.0 "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N" +167.06058 783829.0 "Theoretical m/z 167.060378, Mass diff 0 (1.21 ppm), SMILES C#CC(=NCNC=1C=CC=CC1)C, Annotation [C11H12N2-5H]+, Rule of HR True" +167.07332 1978108.0 +168.06824 5290008.0 "Theoretical m/z 168.068203, Mass diff 0 (0.22 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-4H]+, Rule of HR False" +168.08109 220063.0 "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N" +169.06438 286507.0 +169.07619 592750.0 "Theoretical m/z 169.076028, Mass diff 0 (0.96 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-3H]+, Rule of HR True" +170.0968 225887.0 "Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N" +178.06569 490619.0 "Theoretical m/z 178.065674, Mass diff -0.001 (0 ppm), Formula C13H8N" +179.06082 272597.0 "Theoretical m/z 179.060923, Mass diff 0 (0 ppm), Formula C12H7N2" +179.07304 1573880.0 +180.08119 4503916.0 "Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N" +181.07629 4276790.0 "Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2" +181.08871 558180.0 +182.08427 8178091.0 "Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-4H]+, Rule of HR False" +182.09682 299282.0 "Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N" +183.07944 1118528.0 +183.09206 3652070.0 "Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-3H]+, Rule of HR True" +184.08746 3084619.0 "Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True" +184.09952 366883.0 "Theoretical m/z 184.099493, Mass diff 0 (0.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-2H]+, Rule of HR False" +185.0714 378043.0 +190.06572 671329.0 "Theoretical m/z 190.065674, Mass diff -0.001 (0 ppm), Formula C14H8N" +191.06046 256444.0 "Theoretical m/z 191.060923, Mass diff 0 (0 ppm), Formula C13H7N2" +191.07323 287427.0 +192.06876 5238670.0 +193.07642 340761.0 "Theoretical m/z 193.076018, Mass diff 0 (2.08 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-5H]+, Rule of HR True" +194.0717 335171.0 "Theoretical m/z 194.071277, Mass diff 0 (2.18 ppm), SMILES C#CC1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C12H9N3-H]+, Rule of HR True" +194.08405 455850.0 +195.09225 1664615.0 "Theoretical m/z 195.091668, Mass diff 0.001 (2.98 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-3H]+, Rule of HR True" +196.0995 1003846.0 +197.09528 319437.0 +197.10789 734438.0 "Theoretical m/z 197.107319, Mass diff 0.001 (2.9 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-H]+, Rule of HR True" +205.07669 7605397.0 "Theoretical m/z 205.076573, Mass diff -0.001 (0 ppm), Formula C14H9N2" +206.08452 12079029.0 +207.0798 627312.0 +207.0918 5892684.0 "Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2" +208.08714 6327165.0 "Theoretical m/z 208.086918, Mass diff 0 (1.07 ppm), SMILES C(#CC)C1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C13H11N3-H]+, Rule of HR True" +208.09923 895713.0 +209.09537 7619410.0 +221.09558 532629.0 +222.10307 5281894.0 "Theoretical m/z 222.103122, Mass diff 0 (0 ppm), Formula C14H12N3" +223.11121 2054946.0 +224.119 13923746.0 "Theoretical m/z 224.118223, Mass diff 0.001 (3.47 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)NC=2C=CC=CC2, Annotation [C14H13N3+H]+, Rule of HR True" + +SCANNUMBER: 1471 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C7H14N4O3 +INCHIKEY: YKBZOVFACRVRJN-ZCFIWIBFSA-N +SMILES: CN=C(NN(=O)=O)NCC1COCC1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Dinotefuran +RETENTION_TIME: 1.502809 +PRECURSOR_MZ: 203.1141 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 13 +87.07939 212770.0 +100.0872 147065.0 "Theoretical m/z 100.086925, Mass diff 0 (2.75 ppm), SMILES N(=C(N)NCC)C, Annotation [C4H11N3-H]+, Rule of HR True" +101.09495 14292.0 +112.08705 103076.0 "Theoretical m/z 112.086923, Mass diff 0 (1.13 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-3H]+, Rule of HR True" +113.09509 522233.0 +114.10273 536607.0 "Theoretical m/z 114.102573, Mass diff 0 (1.38 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-H]+, Rule of HR True" +127.11057 50518.0 +128.11842 69200.0 "Theoretical m/z 128.118229, Mass diff 0 (1.49 ppm), SMILES N(=C(N)NCCCC)C, Annotation [C6H15N3-H]+, Rule of HR True" +129.08989 1106553.0 +129.12611 128089.0 +157.12112 345152.0 +173.11627 46987.0 +203.11415 399504.0 "Theoretical m/z 203.113859, Mass diff 0 (1.43 ppm), SMILES O=N(=O)NC(=NC)NCC1COCC1, Annotation [C7H14N4O3+H]+, Rule of HR True" + +SCANNUMBER: 8648 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C24H16N4O2F6 +INCHIKEY: MIFOMMKAVSCNKQ-UHFFFAOYSA-N +SMILES: N#Cc1ccc(cc1)CC(=NN=C(Nc1ccc(cc1)OC(F)(F)F)O)c1cccc(c1)C(F)(F)F +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Metaflumizone +RETENTION_TIME: 7.19479 +PRECURSOR_MZ: 507.1251 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 33 +89.03882 112603.0 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" +92.0498 159120.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +93.0575 96261.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" +110.06045 137716.0 "Theoretical m/z 110.060041, Mass diff 0 (3.71 ppm), SMILES OC1=CC=C(N)C=C1, Annotation [C6H7NO+H]+, Rule of HR True" +116.0497 2188022.0 "Theoretical m/z 116.049472, Mass diff 0 (1.96 ppm), SMILES N#CC1=CC=C(C=C1)C, Annotation [C8H7N-H]+, Rule of HR True" +128.04958 82526.0 "Theoretical m/z 128.049478, Mass diff 0 (0.8 ppm), SMILES N#CC1=CC=C(C=C1)CC, Annotation [C9H9N-3H]+, Rule of HR True" +159.04192 72170.0 "Theoretical m/z 159.041614, Mass diff 0 (1.92 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C, Annotation [C8H7F3-H]+, Rule of HR True" +171.04201 111513.0 "Theoretical m/z 171.04162, Mass diff 0 (2.28 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)CC, Annotation [C9H9F3-3H]+, Rule of HR True" +174.05289 67561.0 "Theoretical m/z 174.052504, Mass diff 0 (2.22 ppm), SMILES FC(F)(F)C=1C=CC=C(C=N)C1, Annotation [C8H6F3N+H]+, Rule of HR True" +176.03242 127986.0 "Theoretical m/z 176.031772, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO-H]+, Rule of HR True" +177.04025 145377.0 "Theoretical m/z 177.039597, Mass diff 0.001 (3.69 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO]+, Rule of HR False" +178.04784 4081576.0 "Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True" +190.065 44917.0 "Theoretical m/z 190.065515, Mass diff 0 (0 ppm), Formula C6H9F5N" +191.07323 105042.0 "Theoretical m/z 191.073299, Mass diff 0 (0 ppm), Formula C9H8FN4" +204.02695 55744.0 "Theoretical m/z 204.027238, Mass diff 0 (0 ppm), Formula C8H5F3NO2" +218.08452 1276107.0 +219.09236 53088.0 "Theoretical m/z 219.091678, Mass diff 0.001 (3.11 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C=2C=CC=CC2, Annotation [C15H12N2-H]+, Rule of HR True" +220.05638 42611.0 "Theoretical m/z 220.057395, Mass diff 0 (0 ppm), Formula C12H8F2NO" +221.05324 329863.0 "Theoretical m/z 221.053236, Mass diff 0 (0.02 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NC(=N)O, Annotation [C8H7F3N2O2+H]+, Rule of HR True" +233.05731 59799.0 "Theoretical m/z 233.05781, Mass diff 0 (0 ppm), Formula C14H8F3" +238.06659 64784.0 "Theoretical m/z 238.066817, Mass diff 0 (0 ppm), Formula C15H9FNO" +240.06252 447032.0 "Theoretical m/z 240.063624, Mass diff 0.001 (0 ppm), Formula C12H9F3NO" +245.07082 222043.0 "Theoretical m/z 245.071329, Mass diff 0 (0 ppm), Formula C8H10F5N2O" +247.06392 273902.0 "Theoretical m/z 247.063129, Mass diff -0.001 (0 ppm), Formula C11H8FN4O2" +247.06705 1414469.0 "Theoretical m/z 247.067151, Mass diff 0 (0 ppm), Formula C16H8FN2" +260.0687 348712.0 "Theoretical m/z 260.06817, Mass diff 0.001 (2.04 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)CC=2C=CC=CC2, Annotation [C15H12F3N-3H]+, Rule of HR True" +267.07318 2569566.0 "Theoretical m/z 267.072839, Mass diff 0 (1.28 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)F, Annotation [C16H12F2N2-3H]+, Rule of HR True" +273.06406 84541.0 "Theoretical m/z 273.065101, Mass diff 0 (0 ppm), Formula C12H9F4N2O" +273.07617 78440.0 "Theoretical m/z 273.077086, Mass diff 0.001 (3.36 ppm), SMILES N#CC1=CC=C(C=C1)CC=NN=CNC2=CC=C(O)C=C2, Annotation [C16H14N4O-5H]+, Rule of HR True" +286.07156 143270.0 +287.07932 2154516.0 "Theoretical m/z 287.079059, Mass diff 0 (0.91 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)(F)F, Annotation [C16H11F3N2-H]+, Rule of HR True" +288.0871 575359.0 +330.08609 207585.0 "Theoretical m/z 330.084888, Mass diff 0.001 (3.64 ppm), SMILES N#CC1=CC=C(C=C1)CC(=NN=CO)C2=CC=CC(=C2)C(F)(F)F, Annotation [C17H12F3N3O-H]+, Rule of HR True" + +SCANNUMBER: 3592 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C15H21NO4 +INCHIKEY: ZQEIXNIJLIKNTD-LBPRGKRZSA-N +SMILES: COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Metalaxyl +RETENTION_TIME: 5.550616 +PRECURSOR_MZ: 280.1547 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 24 +91.05441 81742.0 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +105.06991 446715.0 "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True" +117.0574 85397.0 "Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-4H]+, Rule of HR False" +118.06519 181419.0 "Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-3H]+, Rule of HR True" +119.0857 203031.0 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +120.081 86040.0 "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True" +121.08883 168662.0 "Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False" +130.06528 459915.0 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" +131.0731 294735.0 "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N" +132.08089 1629425.0 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" +133.08878 1053467.0 "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N" +134.09659 2186175.0 "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N" +144.08099 390383.0 "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N" +145.08881 2412390.0 "Theoretical m/z 145.088604, Mass diff 0 (1.42 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-4H]+, Rule of HR False" +146.09682 729220.0 "Theoretical m/z 146.096429, Mass diff 0 (2.68 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True" +147.10434 123350.0 +148.11217 2255058.0 "Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True" +150.09151 223495.0 "Theoretical m/z 150.091337, Mass diff 0 (1.15 ppm), SMILES O=CNC=1C(=CC=CC1C)C, Annotation [C9H11NO+H]+, Rule of HR True" +158.0966 105904.0 "Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N" +160.11201 8036024.0 "Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N" +162.12798 1800051.0 "Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N" +164.10716 139534.0 "Theoretical m/z 164.106993, Mass diff 0 (1.02 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO+H]+, Rule of HR True" +192.13879 614235.0 "Theoretical m/z 192.138288, Mass diff 0 (2.61 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)C, Annotation [C12H17NO+H]+, Rule of HR True" +220.13348 136200.0 "Theoretical m/z 220.133213, Mass diff 0 (1.21 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)COC, Annotation [C13H19NO2-H]+, Rule of HR True" + +SCANNUMBER: 4181 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C15H17N4Cl +INCHIKEY: HZJKXKUJVSEEFU-HNNXBMFYSA-N +SMILES: CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Myclobutanil +RETENTION_TIME: 6.259462 +PRECURSOR_MZ: 289.1221 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 18 +89.03882 46919.0 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +98.99973 29039.0 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +115.05431 84807.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.06212 93918.0 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" +125.01308 47666.0 +125.01533 2894088.0 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" +128.04958 45144.0 "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N" +130.06528 66651.0 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" +137.01562 42490.0 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" +149.01559 47429.0 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" +150.0106 90969.0 "Theoretical m/z 150.010502, Mass diff 0 (0.66 ppm), SMILES N#CCC1=CC=C(Cl)C=C1, Annotation [C8H6ClN-H]+, Rule of HR True" +151.03107 531808.0 "Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl" +153.06992 32172.0 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +164.02652 222253.0 "Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN-H]+, Rule of HR True" +166.04185 38601.0 "Theoretical m/z 166.041807, Mass diff 0 (0.26 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN+H]+, Rule of HR True" +168.09337 31175.0 +175.03131 41390.0 "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl" +178.04208 93247.0 "Theoretical m/z 178.041797, Mass diff 0 (1.59 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)(C)C, Annotation [C10H10ClN-H]+, Rule of HR True" + +SCANNUMBER: 3029 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H18N2O4 +INCHIKEY: UWVQIROCRJWDKL-UHFFFAOYSA-N +SMILES: COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Oxadixyl +RETENTION_TIME: 4.402048 +PRECURSOR_MZ: 279.1344 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 7 +102.05517 448694.0 "Theoretical m/z 102.055503, Mass diff 0 (0 ppm), Formula C4H8NO2" +132.08089 139055.0 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" +133.08878 111093.0 "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N" +160.07613 49235.0 "Theoretical m/z 160.075693, Mass diff 0 (2.73 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO-3H]+, Rule of HR True" +192.10234 94587.0 "Theoretical m/z 192.101902, Mass diff 0 (2.28 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)COC, Annotation [C11H15NO2-H]+, Rule of HR True" +219.11325 4470994.0 "Theoretical m/z 219.112802, Mass diff 0 (2.05 ppm), SMILES O=C(N(NC)C=1C(=CC=CC1C)C)COC, Annotation [C12H18N2O2-3H]+, Rule of HR True" +279.13367 216370.0 "Theoretical m/z 279.133924, Mass diff 0 (0.91 ppm), SMILES O=C1OCCN1N(C(=O)COC)C=2C(=CC=CC2C)C, Annotation [C14H18N2O4+H]+, Rule of HR True" + +SCANNUMBER: 7968 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C15H16N3O2Cl3 +INCHIKEY: TVLSRXXIMLFWEO-UHFFFAOYSA-N +SMILES: CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Prochloraz +RETENTION_TIME: 7.089308 +PRECURSOR_MZ: 376.0388 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 3 +265.95453 2776909.0 "Theoretical m/z 265.953693, Mass diff 0.001 (3.15 ppm), SMILES O=CNCCOC=1C(Cl)=CC(Cl)=CC1Cl, Annotation [C9H8Cl3NO2-H]+, Rule of HR True" +308.00125 53942956.0 "Theoretical m/z 308.000629, Mass diff 0.001 (2.02 ppm), SMILES O=CN(CCOC=1C(Cl)=CC(Cl)=CC1Cl)CCC, Annotation [C12H14Cl3NO2-H]+, Rule of HR True" +376.03964 3704219.0 "Theoretical m/z 376.038099, Mass diff 0.002 (4.1 ppm), SMILES O=C(N1C=NC=C1)N(CCOC=2C(Cl)=CC(Cl)=CC2Cl)CCC, Annotation [C15H16Cl3N3O2+H]+, Rule of HR True" + +SCANNUMBER: 2214 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C10H19N5O +INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N +SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Prometon_1 +RETENTION_TIME: 3.185351 +PRECURSOR_MZ: 226.1667 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 16 +85.05116 254026.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" +85.07622 1248785.0 "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True" +86.03511 7693232.0 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O" +96.05572 2045746.0 "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3" +97.03974 2776563.0 "Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O" +99.06665 1175450.0 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4" +100.05066 9824308.0 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True" +110.04619 496522.0 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" +110.0716 223643.0 "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True" +114.06643 4195590.0 "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True" +128.08185 3094754.0 "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True" +138.07761 783556.0 "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True" +142.07253 19868644.0 "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True" +168.0881 278497.0 "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True" +170.10394 12296676.0 "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True" +184.11964 1858746.0 "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True" + +SCANNUMBER: 2376 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C10H19N5O +INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N +SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Prometon_2 +RETENTION_TIME: 3.288845 +PRECURSOR_MZ: 226.1663 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 22 +85.05116 203704.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" +85.07622 1795800.0 "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True" +86.03511 4360152.0 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O" +96.05572 3992152.0 "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3" +97.03974 3296917.0 "Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O" +99.06665 489124.0 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4" +100.05066 11922340.0 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True" +110.04619 311190.0 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" +110.0716 143123.0 "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True" +113.0825 152844.0 "Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4" +114.06643 5615716.0 "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True" +125.0461 170765.0 "Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1NC(=NCN1)OC, Annotation [C4H8N4O-3H]+, Rule of HR True" +127.09787 169642.0 "Theoretical m/z 127.097828, Mass diff 0 (0.33 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-H]+, Rule of HR True" +128.08185 4145137.0 "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True" +129.0112 167032.0 +138.07761 953215.0 "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True" +142.07253 8482599.0 "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True" +153.07755 208846.0 "Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True" +168.0881 343548.0 "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True" +170.10394 12923365.0 "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True" +184.11964 137608.0 "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True" +226.16615 243943.0 "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NC(C)C)NC(=NC(C)C)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True" + +SCANNUMBER: 1328 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C10H11N5O +INCHIKEY: QHMTXANCGGJZRX-UHFFFAOYSA-N +SMILES: CC1=NN=C(N(C1)N=Cc1cccnc1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Pymetrozine +RETENTION_TIME: 1.373368 +PRECURSOR_MZ: 218.1044 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 2 +96.04461 383408.0 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO" +105.04506 15166273.0 "Theoretical m/z 105.044727, Mass diff 0 (3.17 ppm), SMILES N=CC=1C=NC=CC1, Annotation [C6H6N2-H]+, Rule of HR True" + +SCANNUMBER: 3243 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C13H15NO2 +INCHIKEY: YPCALTGLHFLNGA-UHFFFAOYSA-N +SMILES: OC(=Nc1ccccc1)C1=C(C)OCCC1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Pyracarbolid +RETENTION_TIME: 4.72542 +PRECURSOR_MZ: 218.1182 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 8 +92.04956 222486.0 +95.04928 559755.0 "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1C=C(C)CCC1, Annotation [C6H10O-3H]+, Rule of HR True" +97.02871 2882447.0 "Theoretical m/z 97.028403, Mass diff 0 (3.16 ppm), SMILES OCC=C(OC)C, Annotation [C5H10O2-5H]+, Rule of HR True" +97.06489 514552.0 "Theoretical m/z 97.064792, Mass diff 0 (1.01 ppm), SMILES O1C(=CCCC1)C, Annotation [C6H10O-H]+, Rule of HR True" +105.04477 279492.0 +107.04936 2653095.0 "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O" +115.03907 949155.0 +125.05998 14590636.0 "Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2" + +SCANNUMBER: 3684 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H13N3 +INCHIKEY: ZLIBICFPKPWGIZ-UHFFFAOYSA-N +SMILES: Cc1cc(C)nc(n1)Nc1ccccc1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Pyrimethanil +RETENTION_TIME: 5.598423 +PRECURSOR_MZ: 200.1186 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 43 +91.05441 269141.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.0498 1006183.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +93.0575 798806.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" +95.04928 864623.0 +105.04505 538940.0 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" +107.06065 6806452.0 "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True" +115.05464 651194.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.0497 189558.0 "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N" +117.0574 297627.0 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N" +118.05279 470418.0 "Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-2H]+, Rule of HR False" +118.06519 941436.0 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" +119.06059 1862863.0 "Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-H]+, Rule of HR True" +125.07124 2658422.0 +129.07021 373721.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +131.06062 510426.0 "Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True" +132.08089 163131.0 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" +139.05466 180641.0 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +140.0497 332716.0 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" +141.05769 348146.0 "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N" +142.06525 1271766.0 "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N" +143.06068 2584610.0 "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True" +143.07307 643411.0 "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N" +154.06532 150404.0 "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N" +155.06065 150810.0 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" +156.06825 358067.0 "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False" +156.08081 843618.0 "Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N" +158.08434 235445.0 "Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False" +158.0966 250403.0 "Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N" +159.09198 1057014.0 "Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True" +166.06538 692025.0 "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N" +167.07332 885398.0 +168.06824 6869380.0 "Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False" +173.10771 334158.0 "Theoretical m/z 173.107319, Mass diff 0 (2.26 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-H]+, Rule of HR True" +173.50755 193551.0 +181.07629 2021052.0 "Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2" +182.08163 471666.0 +182.08427 7602030.0 "Theoretical m/z 182.084398, Mass diff 0 (0 ppm), Formula C12H10N2" +183.09206 8147444.0 "Theoretical m/z 183.092223, Mass diff 0 (0 ppm), Formula C12H11N2" +184.08679 232595.0 "Theoretical m/z 184.086918, Mass diff 0 (0.69 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True" +185.09505 609372.0 +198.10313 499158.0 "Theoretical m/z 198.103122, Mass diff -0.001 (0 ppm), Formula C12H12N3" +199.11044 154902.0 +200.11862 13352280.0 "Theoretical m/z 200.118223, Mass diff 0 (1.98 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3+H]+, Rule of HR True" + +SCANNUMBER: 10159 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C20H19NO3 +INCHIKEY: NHDHVHZZCFYRSB-INIZCTEOSA-N +SMILES: CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Pyriproxyfen +RETENTION_TIME: 7.483148 +PRECURSOR_MZ: 322.1441 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 21 +91.05465 1995486.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +95.04953 2794273.0 "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" +96.04461 57722984.0 "Theoretical m/z 96.044393, Mass diff 0 (2.25 ppm), SMILES OC1=NC=CC=C1, Annotation [C5H5NO+H]+, Rule of HR True" +105.04505 1487815.0 +105.0702 2138528.0 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +115.05464 2166874.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +119.04944 13154060.0 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O" +128.06239 2789226.0 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.07021 18069414.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +133.06531 2250340.0 "Theoretical m/z 133.064798, Mass diff 0.001 (3.85 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-3H]+, Rule of HR True" +134.07285 5007071.0 "Theoretical m/z 134.072623, Mass diff 0 (1.69 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-2H]+, Rule of HR False" +141.07028 4802710.0 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +153.07043 578116.0 "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9" +155.06065 601649.0 +157.06509 3489445.0 "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O" +170.07298 834102.0 +181.06517 682957.0 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" +185.05991 13867037.0 "Theoretical m/z 185.059711, Mass diff 0 (1.07 ppm), SMILES OC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C12H10O2-H]+, Rule of HR True" +186.06801 602621.0 +194.07315 653455.0 "Theoretical m/z 194.073165, Mass diff -0.001 (0 ppm), Formula C14H10O" +199.07576 804230.0 "Theoretical m/z 199.075351, Mass diff 0 (2.05 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(OC)C=C2, Annotation [C13H12O2-H]+, Rule of HR True" + +SCANNUMBER: 5448 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C17H19NO2 +INCHIKEY: BCTQJXQXJVLSIG-UHFFFAOYSA-N +SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Mepronil +RETENTION_TIME: 6.63015 +PRECURSOR_MZ: 270.1492 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 8 +91.05465 4818532.0 "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +107.04936 268915.0 "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O-H]+, Rule of HR True" +108.0449 232011.0 "Theoretical m/z 108.044391, Mass diff 0.001 (4.71 ppm), SMILES OC1=CC=CC(N)=C1, Annotation [C6H7NO-H]+, Rule of HR True" +109.0651 1528311.0 "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O+H]+, Rule of HR True" +111.04436 177960.0 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" +119.04979 16405699.0 "Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O" +119.0592 353581.0 +136.03949 166339.0 "Theoretical m/z 136.03931, Mass diff 0 (1.32 ppm), SMILES OC=NC=1C=CC=C(O)C1, Annotation [C7H7NO2-H]+, Rule of HR True" + +SCANNUMBER: 3190 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C18H35NO2 +INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N +SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Spiroxamine_2 +RETENTION_TIME: 4.628222 +PRECURSOR_MZ: 298.2747 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 4 +100.11219 10585697.0 "Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True" +102.09142 415934.0 "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True" +126.12786 286929.0 "Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True" +144.13857 10367585.0 "Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True" + +SCANNUMBER: 8797 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C18H24N3OCl +INCHIKEY: ZZYSLNWGKKDOML-UHFFFAOYSA-N +SMILES: CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Tebufenpyrad +RETENTION_TIME: 7.223254 +PRECURSOR_MZ: 334.1692 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 17 +90.01088 682936.0 "Theoretical m/z 90.010502, Mass diff 0 (4.2 ppm), SMILES ClC=CNC, Annotation [C3H6ClN-H]+, Rule of HR True" +91.05441 694638.0 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +105.0702 2926113.0 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.08593 482744.0 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" +117.02172 17275010.0 "Theoretical m/z 117.021398, Mass diff 0 (2.75 ppm), SMILES ClC=1C=NN(C1)C, Annotation [C4H5ClN2+H]+, Rule of HR True" +117.06997 1213127.0 "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True" +119.0857 4335492.0 "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True" +130.02946 271510.0 "Theoretical m/z 130.029221, Mass diff 0 (1.84 ppm), SMILES ClC1=CNN=C1CC, Annotation [C5H7ClN2]+, Rule of HR False" +131.08559 179894.0 "Theoretical m/z 131.085519, Mass diff 0 (0.54 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True" +132.09351 4494128.0 "Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False" +145.05318 15327344.0 "Theoretical m/z 145.052702, Mass diff 0 (3.3 ppm), SMILES ClC1=CN(N=C1CC)C, Annotation [C6H9ClN2+H]+, Rule of HR True" +145.10149 224176.0 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13" +147.11679 8812113.0 "Theoretical m/z 147.116825, Mass diff 0 (0.24 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True" +171.03239 1499108.0 "Theoretical m/z 171.031971, Mass diff 0 (2.45 ppm), SMILES O=CC1=C(Cl)C(=NN1C)CC, Annotation [C7H9ClN2O-H]+, Rule of HR True" +188.05853 456215.0 "Theoretical m/z 188.058515, Mass diff 0 (0.08 ppm), SMILES O=C(N)C1=C(Cl)C(=NN1C)CC, Annotation [C7H10ClN3O+H]+, Rule of HR True" +200.05861 396435.0 "Theoretical m/z 200.058521, Mass diff 0 (0.45 ppm), SMILES O=C(NC)C1=C(Cl)C(=NN1C)CC, Annotation [C8H12ClN3O-H]+, Rule of HR True" +334.16821 933979.0 "Theoretical m/z 334.168074, Mass diff 0 (0.41 ppm), SMILES O=C(NCC1=CC=C(C=C1)C(C)(C)C)C2=C(Cl)C(=NN2C)CC, Annotation [C18H24ClN3O+H]+, Rule of HR True" + +SCANNUMBER: 2214 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C10H19N5O +INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N +SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Terbumeton_1 +RETENTION_TIME: 3.185351 +PRECURSOR_MZ: 226.1667 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 16 +85.05116 254026.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" +85.07622 1248785.0 "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True" +86.03511 7693232.0 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O" +96.05572 2045746.0 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True" +97.03974 2776563.0 "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True" +99.06665 1175450.0 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4" +100.05066 9824308.0 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True" +110.04619 496522.0 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" +110.0716 223643.0 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3" +114.06643 4195590.0 "Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True" +128.08185 3094754.0 "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True" +138.07761 783556.0 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True" +142.07253 19868644.0 "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True" +168.0881 278497.0 "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True" +170.10394 12296676.0 "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True" +184.11964 1858746.0 "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True" + +SCANNUMBER: 2376 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C10H19N5O +INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N +SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Terbumeton_2 +RETENTION_TIME: 3.288845 +PRECURSOR_MZ: 226.1663 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 22 +85.05116 203704.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" +85.07622 1795800.0 "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True" +86.03511 4360152.0 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O" +96.05572 3992152.0 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True" +97.03974 3296917.0 "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True" +99.06665 489124.0 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4" +100.05066 11922340.0 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True" +110.04619 311190.0 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" +110.0716 143123.0 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3" +113.0825 152844.0 "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True" +114.06643 5615716.0 "Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True" +125.0461 170765.0 "Theoretical m/z 125.045787, Mass diff 0 (2.5 ppm), SMILES N=C1N=CNC(=N1)OC, Annotation [C4H6N4O-H]+, Rule of HR True" +127.09787 169642.0 "Theoretical m/z 127.098371, Mass diff 0 (0 ppm), Formula C5H11N4" +128.08185 4145137.0 "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True" +129.0112 167032.0 +138.07761 953215.0 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True" +142.07253 8482599.0 "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True" +153.07755 208846.0 "Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES N1=CNC(=NC1=NCC)OC, Annotation [C6H10N4O-H]+, Rule of HR True" +168.0881 343548.0 "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True" +170.10394 12923365.0 "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True" +184.11964 137608.0 "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True" +226.16615 243943.0 "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(N=C(NC1OC)NC(C)(C)C)=NCC, Annotation [C10H19N5O+H]+, Rule of HR True" + +SCANNUMBER: 4753 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H16N3O2Cl +INCHIKEY: WURBVZBTWMNKQT-ZDUSSCGKSA-N +SMILES: O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Triadimefon +RETENTION_TIME: 6.495691 +PRECURSOR_MZ: 294.101 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 34 +91.05441 220380.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +93.03366 110759.0 "Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True" +94.04145 226678.0 "Theoretical m/z 94.041314, Mass diff 0 (1.45 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False" +95.04928 293143.0 "Theoretical m/z 95.049139, Mass diff 0 (1.48 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" +98.99973 2161492.0 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +103.03109 47635.0 "Theoretical m/z 103.031453, Mass diff 0 (0 ppm), Formula C5H8Cl" +105.04505 158971.0 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" +107.04936 77343.0 "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O" +109.0651 56624.0 "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O" +110.03504 91263.0 "Theoretical m/z 110.034885, Mass diff 0 (1.41 ppm), SMILES O=CCN1N=CN=C1, Annotation [C4H5N3O-H]+, Rule of HR True" +110.99978 78358.0 "Theoretical m/z 110.999607, Mass diff 0 (1.56 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl-H]+, Rule of HR True" +111.04436 239293.0 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" +113.0154 1133437.0 "Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True" +119.04944 129126.0 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O" +119.06059 60561.0 "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2" +120.05734 170448.0 "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O" +121.03985 123630.0 "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O" +125.01533 88037.0 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" +126.99488 4331208.0 "Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True" +127.03099 234800.0 "Theoretical m/z 127.031453, Mass diff 0 (0 ppm), Formula C7H8Cl" +129.01041 2984985.0 "Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True" +133.10155 53571.0 "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13" +137.01562 52817.0 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" +139.00583 1903109.0 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" +141.0105 4051184.0 "Theoretical m/z 141.010166, Mass diff 0 (2.37 ppm), SMILES ClC1=CC=C(OC)C=C1, Annotation [C7H7ClO-H]+, Rule of HR True" +146.07265 75724.0 "Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O" +147.08089 154110.0 "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O" +155.02592 1609516.0 "Theoretical m/z 155.026368, Mass diff 0 (0 ppm), Formula C8H8ClO" +159.02092 270169.0 "Theoretical m/z 159.021282, Mass diff 0 (0 ppm), Formula C7H8ClO2" +161.09631 105167.0 "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O" +173.50877 58953.0 +175.07544 124355.0 "Theoretical m/z 175.075905, Mass diff 0 (0 ppm), Formula C11H11O2" +190.09877 46793.0 "Theoretical m/z 190.098837, Mass diff 0 (0.35 ppm), SMILES O=C(COC=1C=CC=CC1)C(C)(C)C, Annotation [C12H16O2-2H]+, Rule of HR False" +197.073 124633.0 "Theoretical m/z 197.073318, Mass diff 0 (0 ppm), Formula C11H14ClO" + +SCANNUMBER: 8085 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C20H19N2O4F3 +INCHIKEY: ONCZDRURRATYFI-UHFFFAOYSA-N +SMILES: CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Trifloxystrobin +RETENTION_TIME: 7.117416 +PRECURSOR_MZ: 409.1378 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 20 +89.03905 311273.0 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05465 552137.0 "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +105.07049 281496.0 "Theoretical m/z 105.070425, Mass diff -0.001 (0 ppm), Formula C8H9" +116.05004 3644672.0 "Theoretical m/z 116.049478, Mass diff 0.001 (4.84 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-3H]+, Rule of HR True" +117.05774 1059431.0 "Theoretical m/z 117.057303, Mass diff 0 (3.73 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-2H]+, Rule of HR False" +118.06553 996646.0 "Theoretical m/z 118.065128, Mass diff 0 (3.41 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-H]+, Rule of HR True" +119.04944 261371.0 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O" +130.06567 752094.0 "Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N" +131.07352 3968814.0 "Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N" +132.04504 549533.0 "Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True" +132.08128 1313192.0 "Theoretical m/z 132.081324, Mass diff -0.001 (0 ppm), Formula C9H10N" +134.06033 476020.0 "Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True" +145.02644 9201794.0 "Theoretical m/z 145.025959, Mass diff 0 (3.32 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True" +146.06033 1786913.0 "Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-3H]+, Rule of HR True" +147.06844 435652.0 "Theoretical m/z 147.067862, Mass diff 0.001 (3.93 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-2H]+, Rule of HR False" +161.0475 625467.0 +163.03706 449951.0 "Theoretical m/z 163.037074, Mass diff -0.001 (0 ppm), Formula C7H6F3O" +173.03255 3885334.0 "Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2" +186.05302 16153518.0 "Theoretical m/z 186.052509, Mass diff 0.001 (2.75 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)C, Annotation [C9H8F3N-H]+, Rule of HR True" +206.08214 362046.0 "Theoretical m/z 206.081165, Mass diff 0.001 (4.73 ppm), SMILES O=C(OC)C(=NOC)C=1C=CC=CC1C, Annotation [C11H13NO3-H]+, Rule of HR True" + +SCANNUMBER: 7511 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H16Cl3NO2 +INCHIKEY: SOUGWDPPRBKJEX-AWEZNQCLSA-N +SMILES: CCC(C(=O)CCl)(N=C(c1cc(Cl)c(c(c1)Cl)C)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Zoxamide +RETENTION_TIME: 7.042906 +PRECURSOR_MZ: 336.0327 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 7 +122.99966 189624.0 "Theoretical m/z 122.999605, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True" +158.97681 2350836.0 "Theoretical m/z 158.976276, Mass diff 0.001 (3.36 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2-H]+, Rule of HR True" +160.99211 84080.0 "Theoretical m/z 160.991926, Mass diff 0 (1.14 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2+H]+, Rule of HR True" +176.98717 132424.0 "Theoretical m/z 176.986845, Mass diff 0 (1.84 ppm), SMILES ClC=1C=C(Cl)C=C(C1)CO, Annotation [C7H6Cl2O+H]+, Rule of HR True" +186.97179 7551578.0 "Theoretical m/z 186.971745, Mass diff -0.001 (0 ppm), Formula C8H5Cl2O" +186.98138 1310863.0 +203.99802 105210.0 "Theoretical m/z 203.99774, Mass diff 0 (1.37 ppm), SMILES ClC=1C=C(C=C(Cl)C1C)C(=N)O, Annotation [C8H7Cl2NO+H]+, Rule of HR True" + +SCANNUMBER: 10658 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C15H8NOCl2F +INCHIKEY: WRPIRSINYZBGPK-UHFFFAOYSA-N +SMILES: Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Quinoxyfen +RETENTION_TIME: 7.693292 +PRECURSOR_MZ: 308.0046 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 28 +113.04024 951160.0 "Theoretical m/z 113.039717, Mass diff 0.001 (4.63 ppm), SMILES FC1=CC=C(O)C=C1, Annotation [C6H5FO+H]+, Rule of HR True" +123.00003 519051.0 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" +123.03591 2234640.0 +133.05254 505534.0 "Theoretical m/z 133.052764, Mass diff 0 (0 ppm), Formula C8H7NO" +150.01109 1173838.0 "Theoretical m/z 150.011052, Mass diff -0.001 (0 ppm), Formula C8H5ClN" +162.01112 4388227.0 "Theoretical m/z 162.010502, Mass diff 0.001 (3.82 ppm), SMILES ClC1=CC=C2C=CC=NC2=C1, Annotation [C9H6ClN-H]+, Rule of HR True" +168.02145 1536952.0 "Theoretical m/z 168.021617, Mass diff 0 (0 ppm), Formula C8H7ClNO" +178.01723 957090.0 +183.97221 586345.0 "Theoretical m/z 183.972079, Mass diff -0.001 (0 ppm), Formula C8H4Cl2N" +184.97952 1042789.0 "Theoretical m/z 184.979417, Mass diff -0.001 (0 ppm), Formula C11H2ClO" +196.98022 34758736.0 "Theoretical m/z 196.979356, Mass diff 0.001 (4.39 ppm), SMILES ClC1=CC(Cl)=C2C=CC=NC2=C1, Annotation [C9H5Cl2N]+, Rule of HR False" +209.06372 991608.0 +210.0717 743797.0 "Theoretical m/z 210.071903, Mass diff 0 (0 ppm), Formula C14H9FN" +212.97452 543051.0 +213.98238 16892596.0 "Theoretical m/z 213.982099, Mass diff 0 (1.31 ppm), SMILES ClC=1C=C(Cl)C2=C(O)C=CN=C2C1, Annotation [C9H5Cl2NO+H]+, Rule of HR True" +217.02182 350576.0 "Theoretical m/z 217.022031, Mass diff 0 (0 ppm), Formula C13H7ClF" +219.02536 368183.0 "Theoretical m/z 219.024618, Mass diff -0.001 (0 ppm), Formula C15H4FO" +225.03487 908834.0 +237.05934 2476225.0 +238.06659 390133.0 "Theoretical m/z 238.066272, Mass diff 0 (1.33 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=CC=CC32)C=C1, Annotation [C15H10FNO-H]+, Rule of HR True" +244.03317 3467599.0 "Theoretical m/z 244.03293, Mass diff -0.001 (0 ppm), Formula C14H8ClFN" +245.04095 5069296.0 +253.02917 653474.0 +254.03786 417640.0 "Theoretical m/z 254.036716, Mass diff 0.001 (4.5 ppm), SMILES ClC=1C=CC=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H10ClNO-H]+, Rule of HR True" +272.02798 14312807.0 "Theoretical m/z 272.027301, Mass diff 0.001 (2.49 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=CC32)C=C1, Annotation [C15H9ClFNO-H]+, Rule of HR True" +280.00934 1380984.0 "Theoretical m/z 280.009608, Mass diff 0 (0 ppm), Formula C14H9Cl2FN" +287.99789 1053238.0 "Theoretical m/z 287.99776, Mass diff 0 (0.45 ppm), SMILES ClC=1C=C(Cl)C=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H9Cl2NO-H]+, Rule of HR True" +308.00415 16622164.0 "Theoretical m/z 308.003981, Mass diff 0 (0.55 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=C(Cl)C32)C=C1, Annotation [C15H8Cl2FNO+H]+, Rule of HR True" + +SCANNUMBER: 10564 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C23H22O6 +INCHIKEY: JUVIOZPCNVVQFO-NDXORKPFSA-N +SMILES: COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Rotenone +RETENTION_TIME: 7.674882 +PRECURSOR_MZ: 395.1498 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 118 +91.05441 20240.0 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +94.04169 8976.0 "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False" +95.04953 15733.0 "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" +96.05724 5644.0 "Theoretical m/z 96.057515, Mass diff 0 (0 ppm), Formula C6H8O" +103.05439 9409.0 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.04505 12948.0 +105.0702 18947.0 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.04936 14407.0 "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True" +108.05726 28276.0 "Theoretical m/z 108.056969, Mass diff 0 (2.69 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O]+, Rule of HR False" +109.0651 27746.0 "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O+H]+, Rule of HR True" +115.05464 7748.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +118.04178 6690.0 "Theoretical m/z 118.041319, Mass diff 0 (3.9 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-2H]+, Rule of HR False" +119.04944 11358.0 "Theoretical m/z 119.049144, Mass diff 0 (2.48 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-H]+, Rule of HR True" +119.0857 16350.0 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +121.06523 31422.0 "Theoretical m/z 121.064794, Mass diff 0 (3.6 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O+H]+, Rule of HR True" +122.03665 11422.0 "Theoretical m/z 122.036231, Mass diff 0 (3.44 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-2H]+, Rule of HR False" +123.04434 5563.0 "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-H]+, Rule of HR True" +124.05232 66924.0 "Theoretical m/z 124.051881, Mass diff 0 (3.54 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2]+, Rule of HR False" +125.05998 10770.0 "Theoretical m/z 125.059706, Mass diff 0 (2.19 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2+H]+, Rule of HR True" +128.06239 12472.0 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.07021 21798.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +131.04935 9618.0 "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O" +132.05725 6374.0 "Theoretical m/z 132.057515, Mass diff 0 (0 ppm), Formula C9H8O" +133.02864 9569.0 "Theoretical m/z 133.028411, Mass diff 0 (1.72 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-5H]+, Rule of HR True" +133.06488 59218.0 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" +135.04427 48791.0 "Theoretical m/z 135.044061, Mass diff 0 (1.55 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-3H]+, Rule of HR True" +135.08092 12734.0 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O" +136.05228 31669.0 "Theoretical m/z 136.051886, Mass diff 0 (2.9 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-2H]+, Rule of HR False" +137.05997 22461.0 "Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-H]+, Rule of HR True" +139.07579 190263.0 "Theoretical m/z 139.075361, Mass diff 0 (3.08 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2+H]+, Rule of HR True" +141.07028 6275.0 "Theoretical m/z 141.069869, Mass diff 0 (2.91 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-5H]+, Rule of HR True" +142.07797 14608.0 +143.08594 13615.0 "Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-3H]+, Rule of HR True" +144.05733 5067.0 +145.0649 8486.0 "Theoretical m/z 145.064792, Mass diff 0 (0.74 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O-H]+, Rule of HR True" +147.04451 61525.0 "Theoretical m/z 147.044056, Mass diff 0 (3.09 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2-H]+, Rule of HR True" +147.08089 94625.0 "Theoretical m/z 147.080442, Mass diff 0 (3.04 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O+H]+, Rule of HR True" +148.0522 39063.0 "Theoretical m/z 148.051881, Mass diff 0 (2.16 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2]+, Rule of HR False" +149.02341 19610.0 "Theoretical m/z 149.023315, Mass diff 0 (0.64 ppm), SMILES OC1=CC=C(OC)C=C1OC, Annotation [C8H10O3-5H]+, Rule of HR True" +149.06003 21143.0 "Theoretical m/z 149.059706, Mass diff 0 (2.18 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2+H]+, Rule of HR True" +150.06783 16274.0 "Theoretical m/z 150.06808, Mass diff 0 (0 ppm), Formula C9H10O2" +151.03905 10391.0 "Theoretical m/z 151.038965, Mass diff 0 (0.57 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-3H]+, Rule of HR True" +151.07541 203001.0 "Theoretical m/z 151.075905, Mass diff 0 (0 ppm), Formula C9H11O2" +152.04688 7942.0 "Theoretical m/z 152.04679, Mass diff 0 (0.59 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-2H]+, Rule of HR False" +152.06248 13044.0 +153.05467 9160.0 "Theoretical m/z 153.054615, Mass diff 0 (0.36 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-H]+, Rule of HR True" +155.0705 50109.0 "Theoretical m/z 155.070265, Mass diff 0 (1.52 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3+H]+, Rule of HR True" +155.08604 5247.0 "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11" +157.06509 11481.0 "Theoretical m/z 157.064798, Mass diff 0 (1.86 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O-3H]+, Rule of HR True" +157.10156 7250.0 "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13" +159.0446 58047.0 "Theoretical m/z 159.044061, Mass diff 0.001 (3.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-3H]+, Rule of HR True" +160.05222 12860.0 "Theoretical m/z 160.051886, Mass diff 0 (2.09 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-2H]+, Rule of HR False" +161.02338 80194.0 "Theoretical m/z 161.023324, Mass diff 0 (0.35 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-3H]+, Rule of HR True" +161.0601 108267.0 "Theoretical m/z 161.059711, Mass diff 0 (2.41 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-H]+, Rule of HR True" +161.09631 10911.0 "Theoretical m/z 161.096098, Mass diff 0 (1.32 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O+H]+, Rule of HR True" +162.0676 99660.0 "Theoretical m/z 162.067536, Mass diff 0 (0.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2]+, Rule of HR False" +163.03929 24087.0 "Theoretical m/z 163.038974, Mass diff 0 (1.94 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-H]+, Rule of HR True" +163.07561 12092.0 "Theoretical m/z 163.075361, Mass diff 0 (1.53 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2+H]+, Rule of HR True" +164.04738 8000.0 "Theoretical m/z 164.046795, Mass diff 0.001 (3.57 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-4H]+, Rule of HR False" +165.05518 11042.0 "Theoretical m/z 165.05462, Mass diff 0.001 (3.39 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-3H]+, Rule of HR True" +165.06599 31937.0 +165.09103 67666.0 "Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES O(C1=CC=C2C(OCCC2)=C1)C, Annotation [C10H12O2+H]+, Rule of HR True" +167.03391 16070.0 "Theoretical m/z 167.034434, Mass diff 0 (0 ppm), Formula C8H7O4" +167.07042 68033.0 "Theoretical m/z 167.07027, Mass diff 0 (0.9 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-H]+, Rule of HR True" +167.08607 14650.0 +169.06497 20549.0 "Theoretical m/z 169.064788, Mass diff 0 (1.08 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-5H]+, Rule of HR True" +170.07298 47466.0 +171.0444 8000.0 "Theoretical m/z 171.044061, Mass diff 0 (1.98 ppm), SMILES O=CC1=CC=C2OC(C=C)CC2=C1, Annotation [C11H10O2-3H]+, Rule of HR True" +171.08104 35499.0 "Theoretical m/z 171.080438, Mass diff 0.001 (3.52 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-3H]+, Rule of HR True" +173.06004 17137.0 "Theoretical m/z 173.059701, Mass diff 0 (1.96 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-3H]+, Rule of HR True" +174.06767 6932.0 "Theoretical m/z 174.067526, Mass diff 0 (0.83 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-2H]+, Rule of HR False" +175.03938 17059.0 "Theoretical m/z 175.038975, Mass diff 0 (2.31 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-7H]+, Rule of HR True" +175.07544 21766.0 "Theoretical m/z 175.075351, Mass diff 0 (0.51 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-H]+, Rule of HR True" +176.04684 21189.0 "Theoretical m/z 176.046801, Mass diff 0 (0.22 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-6H]+, Rule of HR False" +177.05479 232262.0 "Theoretical m/z 177.054626, Mass diff 0 (0.93 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-5H]+, Rule of HR True" +178.05867 5911.0 +178.0625 25475.0 "Theoretical m/z 178.062451, Mass diff 0 (0.28 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-4H]+, Rule of HR False" +179.07047 162479.0 "Theoretical m/z 179.070276, Mass diff 0 (1.09 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-3H]+, Rule of HR True" +181.04948 12121.0 "Theoretical m/z 181.050084, Mass diff 0 (0 ppm), Formula C9H9O4" +183.08076 4979.0 "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O" +185.05991 48654.0 "Theoretical m/z 185.059701, Mass diff 0 (1.13 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2-3H]+, Rule of HR True" +185.09641 26209.0 "Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O" +187.03905 10827.0 "Theoretical m/z 187.038965, Mass diff 0 (0.46 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-3H]+, Rule of HR True" +188.04747 5292.0 +189.05499 13091.0 "Theoretical m/z 189.054615, Mass diff 0 (1.99 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-H]+, Rule of HR True" +189.09126 53174.0 "Theoretical m/z 189.091001, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2+H]+, Rule of HR True" +191.07039 460509.0 "Theoretical m/z 191.070276, Mass diff 0 (0.6 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-3H]+, Rule of HR True" +192.07661 134602.0 +192.07805 420800.0 +193.04977 5384.0 "Theoretical m/z 193.049539, Mass diff 0 (1.2 ppm), SMILES OC=1C=C2C(OCC(O)C2)=CC1OC, Annotation [C10H12O4-3H]+, Rule of HR True" +193.0865 52606.0 "Theoretical m/z 193.085926, Mass diff 0.001 (2.97 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-H]+, Rule of HR True" +195.08057 343831.0 "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O" +197.05963 10859.0 "Theoretical m/z 197.059712, Mass diff 0 (0.42 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-7H]+, Rule of HR True" +198.06796 244073.0 "Theoretical m/z 198.067537, Mass diff 0 (2.13 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-6H]+, Rule of HR False" +199.07576 11375.0 "Theoretical m/z 199.075362, Mass diff 0 (2 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-5H]+, Rule of HR True" +201.09085 5454.0 "Theoretical m/z 201.091012, Mass diff 0 (0.81 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-3H]+, Rule of HR True" +203.07065 271508.0 "Theoretical m/z 203.07027, Mass diff 0 (1.87 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1O, Annotation [C12H12O3-H]+, Rule of HR True" +205.0499 11121.0 "Theoretical m/z 205.049529, Mass diff 0 (1.81 ppm), SMILES O=CC(C=1C=C(OC)C(OC)=CC1O)C, Annotation [C11H14O4-5H]+, Rule of HR True" +211.07547 11767.0 "Theoretical m/z 211.075352, Mass diff 0 (0.56 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-7H]+, Rule of HR True" +213.05545 8031.0 "Theoretical m/z 213.05462, Mass diff 0.001 (3.9 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OCC1, Annotation [C13H12O3-3H]+, Rule of HR True" +213.09134 496635.0 "Theoretical m/z 213.091003, Mass diff 0 (1.58 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-5H]+, Rule of HR True" +219.06538 18652.0 "Theoretical m/z 219.065179, Mass diff 0 (0.92 ppm), SMILES O=CC1C2=CC(OC)=C(OC)C=C2OCC1, Annotation [C12H14O4-3H]+, Rule of HR True" +220.07301 15899.0 +223.07542 20667.0 "Theoretical m/z 223.075352, Mass diff 0 (0.3 ppm), SMILES O=C(C1=CC=C2OC(C(=C)C)CC2=C1)CCC, Annotation [C15H18O2-7H]+, Rule of HR True" +226.06303 9493.0 "Theoretical m/z 226.062451, Mass diff 0.001 (2.56 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-4H]+, Rule of HR False" +229.08595 8069.0 "Theoretical m/z 229.085926, Mass diff 0 (0.11 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-H]+, Rule of HR True" +241.08595 34858.0 "Theoretical m/z 241.085916, Mass diff 0 (0.14 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1, Annotation [C15H16O3-3H]+, Rule of HR True" +309.07611 9652.0 "Theoretical m/z 309.075738, Mass diff 0 (1.2 ppm), SMILES O=C1C=2C=CC=CC2OC3COC4=CC(OC)=C(OC)C=C4C13, Annotation [C18H16O5-3H]+, Rule of HR True" +319.09708 7916.0 "Theoretical m/z 319.097034, Mass diff -0.001 (0 ppm), Formula C20H15O4" +321.11215 19786.0 "Theoretical m/z 321.112684, Mass diff 0 (0 ppm), Formula C20H17O4" +331.09756 10399.0 "Theoretical m/z 331.09649, Mass diff 0.001 (3.23 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-3H]+, Rule of HR True" +333.11328 6140.0 "Theoretical m/z 333.11214, Mass diff 0.001 (3.42 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-H]+, Rule of HR True" +334.08463 6723.0 +335.12769 6532.0 "Theoretical m/z 335.12779, Mass diff 0 (0.3 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4+H]+, Rule of HR True" +337.1073 11225.0 "Theoretical m/z 337.107049, Mass diff 0 (0.74 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C20H20O5-3H]+, Rule of HR True" +347.091 7782.0 "Theoretical m/z 347.091394, Mass diff 0 (1.13 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-3H]+, Rule of HR True" +349.10764 9303.0 "Theoretical m/z 349.107044, Mass diff 0.001 (1.71 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-H]+, Rule of HR True" +377.13797 5836.0 "Theoretical m/z 377.13836, Mass diff 0 (1.03 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C23H24O5-3H]+, Rule of HR True" + +SCANNUMBER: 2214 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C10H19N5O +INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N +SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Secbumeton_1 +RETENTION_TIME: 3.185351 +PRECURSOR_MZ: 226.1667 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 16 +85.05116 254026.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" +85.07622 1248785.0 "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True" +86.03511 7693232.0 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O" +96.05572 2045746.0 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True" +97.03974 2776563.0 "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True" +99.06665 1175450.0 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4" +100.05066 9824308.0 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True" +110.04619 496522.0 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" +110.0716 223643.0 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3" +114.06643 4195590.0 "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True" +128.08185 3094754.0 "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True" +138.07761 783556.0 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True" +142.07253 19868644.0 "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True" +168.0881 278497.0 "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True" +170.10394 12296676.0 "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True" +184.11964 1858746.0 "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True" + +SCANNUMBER: 2376 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C10H19N5O +INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N +SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Secbumeton_2 +RETENTION_TIME: 3.288845 +PRECURSOR_MZ: 226.1663 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 22 +85.05116 203704.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" +85.07622 1795800.0 "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True" +86.03511 4360152.0 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O" +96.05572 3992152.0 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True" +97.03974 3296917.0 "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True" +99.06665 489124.0 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4" +100.05066 11922340.0 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True" +110.04619 311190.0 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" +110.0716 143123.0 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3" +113.0825 152844.0 "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=C(N)NC=NCC, Annotation [C4H10N4-H]+, Rule of HR True" +114.06643 5615716.0 "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True" +125.0461 170765.0 "Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(OC)NCN1, Annotation [C4H8N4O-3H]+, Rule of HR True" +127.09787 169642.0 "Theoretical m/z 127.097822, Mass diff 0 (0.38 ppm), SMILES N1=CNCNC1=NCC, Annotation [C5H10N4+H]+, Rule of HR True" +128.08185 4145137.0 "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True" +129.0112 167032.0 +138.07761 953215.0 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True" +142.07253 8482599.0 "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True" +153.07755 208846.0 "Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True" +168.0881 343548.0 "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True" +170.10394 12923365.0 "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True" +184.11964 137608.0 "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True" +226.16615 243943.0 "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NCC)NC(=NC(C)CC)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True" + +SCANNUMBER: 3100 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C18H35NO2 +INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N +SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Spiroxamine_1 +RETENTION_TIME: 4.508498 +PRECURSOR_MZ: 298.2746 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 4 +100.11219 3396827.0 "Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True" +102.09142 137060.0 "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True" +126.12786 85740.0 "Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True" +144.13857 3215019.0 "Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True" + +SCANNUMBER: 6504 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C8H6N2OS2 +INCHIKEY: UELITFHSCLAHKR-UHFFFAOYSA-N +SMILES: CSC(=O)c1cccc2c1snn2 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Acibenzolar-S-methyl +RETENTION_TIME: 7.209623 +PRECURSOR_MZ: 210.9997 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 19 +90.96726 85952.0 "Theoretical m/z 90.967617, Mass diff 0 (0 ppm), Formula C2H3S2" +91.05441 657143.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +95.04928 118440.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" +96.00319 401311.0 +104.02592 176500.0 "Theoretical m/z 104.025664, Mass diff 0 (2.46 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O-2H]+, Rule of HR False" +105.04505 89136.0 "Theoretical m/z 105.044727, Mass diff 0 (3.08 ppm), SMILES N=NC=1C=CC=CC1, Annotation [C6H6N2-H]+, Rule of HR True" +106.99528 418903.0 "Theoretical m/z 106.994996, Mass diff 0 (2.65 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-3H]+, Rule of HR True" +108.00302 780675.0 +109.0107 470651.0 "Theoretical m/z 109.010646, Mass diff 0 (0.49 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True" +111.02646 108320.0 "Theoretical m/z 111.026297, Mass diff 0 (1.47 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S+H]+, Rule of HR True" +121.01091 958564.0 "Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S" +122.01855 285730.0 +134.99037 663158.0 "Theoretical m/z 134.989908, Mass diff 0 (3.43 ppm), SMILES O=C(S)C=1C=CC=CC1, Annotation [C7H6OS-3H]+, Rule of HR True" +135.99904 120240.0 +136.00926 5947453.0 +139.97499 2000969.0 +152.98305 216362.0 "Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2" +167.97003 464522.0 +210.99977 327401.0 "Theoretical m/z 210.999433, Mass diff 0 (1.6 ppm), SMILES O=C(SC)C1=CC=CC=2N=NSC21, Annotation [C8H6N2OS2+H]+, Rule of HR True" + +SCANNUMBER: 3267 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C13H24N4O3S +INCHIKEY: DSKJPMWIHSOYEA-UHFFFAOYSA-N +SMILES: CCCCc1c(C)[nH]c(=NCC)nc1OS(=O)(=O)N(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Bupirimate +RETENTION_TIME: 6.076324 +PRECURSOR_MZ: 317.1649 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 55 +86.07153 235598.0 "Theoretical m/z 86.07127, Mass diff 0 (3.02 ppm), SMILES N(=C(N)N)CC, Annotation [C3H9N3-H]+, Rule of HR True" +93.07003 108137.0 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +95.06072 255743.0 "Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2" +95.08585 244503.0 "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True" +96.04461 1438629.0 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO" +96.08099 127976.0 "Theoretical m/z 96.080774, Mass diff 0 (2.25 ppm), SMILES NC=CCCCC, Annotation [C6H13N-3H]+, Rule of HR True" +97.03999 368735.0 "Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True" +98.06032 1406789.0 "Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO" +107.07314 137145.0 "Theoretical m/z 107.073499, Mass diff 0 (0 ppm), Formula C7H9N" +108.01175 7604676.0 "Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True" +109.0761 227922.0 "Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True" +110.06014 169356.0 "Theoretical m/z 110.060042, Mass diff 0 (0.89 ppm), SMILES N=C(O)CCCCC, Annotation [C6H13NO-5H]+, Rule of HR True" +110.0716 162792.0 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3" +110.09671 354193.0 "Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True" +120.081 147452.0 "Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True" +122.07138 411681.0 "Theoretical m/z 122.071273, Mass diff 0 (0.88 ppm), SMILES N(=C)C(=NCC)NCC, Annotation [C6H13N3-5H]+, Rule of HR True" +122.09673 123475.0 "Theoretical m/z 122.096422, Mass diff 0 (2.53 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True" +123.05569 195728.0 "Theoretical m/z 123.055838, Mass diff 0 (0 ppm), Formula C6H7N2O" +123.09197 115035.0 "Theoretical m/z 123.091676, Mass diff 0 (2.39 ppm), SMILES N(=CNC(=CC)C)CC, Annotation [C7H14N2-3H]+, Rule of HR True" +124.06344 181991.0 +136.0872 149699.0 "Theoretical m/z 136.086918, Mass diff 0 (2.08 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3-H]+, Rule of HR True" +137.05867 120788.0 +137.09485 160672.0 +138.06628 1098460.0 "Theoretical m/z 138.066192, Mass diff 0 (0.64 ppm), SMILES OC=NC(=NCC)NCC, Annotation [C6H13N3O-5H]+, Rule of HR True" +138.09154 233604.0 "Theoretical m/z 138.091333, Mass diff 0 (1.5 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-3H]+, Rule of HR True" +138.10286 398553.0 "Theoretical m/z 138.102568, Mass diff 0 (2.12 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3+H]+, Rule of HR True" +139.07446 1057776.0 +139.12334 148466.0 "Theoretical m/z 139.122974, Mass diff 0 (2.63 ppm), SMILES N=CNC(=CCCCC)C, Annotation [C8H16N2-H]+, Rule of HR True" +140.10709 5071826.0 "Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True" +148.08701 244501.0 "Theoretical m/z 148.086923, Mass diff 0 (0.59 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-3H]+, Rule of HR True" +150.10286 2737236.0 "Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True" +151.07442 131788.0 +151.11079 210989.0 +151.12326 149447.0 "Theoretical m/z 151.122974, Mass diff 0 (1.89 ppm), SMILES N1=CC(=C(NC1)C)CCCC, Annotation [C9H16N2-H]+, Rule of HR True" +152.08211 600122.0 "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True" +164.08234 442472.0 "Theoretical m/z 164.081842, Mass diff 0 (3.04 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-3H]+, Rule of HR True" +165.08989 1444691.0 +165.10242 2298446.0 "Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES OC1=NCNC(=C1CCCC)C, Annotation [C9H16N2O-3H]+, Rule of HR True" +166.09755 10809536.0 "Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-H]+, Rule of HR True" +167.10577 1006139.0 +179.12965 335810.0 "Theoretical m/z 179.129671, Mass diff -0.001 (0 ppm), Formula C9H15N4" +180.11362 538952.0 "Theoretical m/z 180.113132, Mass diff 0 (2.71 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O-H]+, Rule of HR True" +180.14995 435438.0 "Theoretical m/z 180.149519, Mass diff 0 (2.39 ppm), SMILES N1=CC(=CNC1=NCC)CCCC, Annotation [C10H17N3+H]+, Rule of HR True" +182.12912 1149384.0 "Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True" +191.11787 124435.0 "Theoretical m/z 191.117889, Mass diff 0 (0.1 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-5H]+, Rule of HR True" +192.14951 246681.0 "Theoretical m/z 192.149524, Mass diff 0 (0.07 ppm), SMILES N1=CC(=C(NC1=NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True" +193.13402 1395706.0 "Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True" +194.12903 1925937.0 "Theoretical m/z 194.128788, Mass diff 0 (1.25 ppm), SMILES OC1=NC(=NCC)NC=C1CCCC, Annotation [C10H17N3O-H]+, Rule of HR True" +208.14435 1874942.0 "Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O-H]+, Rule of HR True" +209.17653 127377.0 "Theoretical m/z 209.176622, Mass diff 0 (0 ppm), Formula C11H21N4" +210.15997 6891096.0 "Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True" +224.17574 413548.0 "Theoretical m/z 224.176287, Mass diff 0 (0 ppm), Formula C12H22N3O" +237.20732 1204267.0 "Theoretical m/z 237.207922, Mass diff 0 (0 ppm), Formula C13H25N4" +262.08615 349666.0 +272.10626 143082.0 "Theoretical m/z 272.106342, Mass diff 0 (0.3 ppm), SMILES O=S(=O)OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O3S-H]+, Rule of HR True" + +SCANNUMBER: 5627 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C16H23N3OS +INCHIKEY: PRLVTUNWOQKEAI-UHFFFAOYSA-N +SMILES: CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Buprofezin +RETENTION_TIME: 7.028851 +PRECURSOR_MZ: 306.1638 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 7 +86.06017 3955916.0 "Theoretical m/z 86.060039, Mass diff 0 (1.52 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-H]+, Rule of HR True" +95.04928 722739.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" +102.03746 765607.0 "Theoretical m/z 102.037197, Mass diff 0 (2.58 ppm), SMILES SC=NC(C)C, Annotation [C4H9NS-H]+, Rule of HR True" +102.99629 1020337.0 "Theoretical m/z 102.996609, Mass diff 0 (0 ppm), Formula C2H3N2OS" +106.06516 49438552.0 "Theoretical m/z 106.065128, Mass diff 0 (0.3 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-H]+, Rule of HR True" +145.04333 786651.0 "Theoretical m/z 145.043008, Mass diff 0 (2.22 ppm), SMILES O=C(NCS)NC(C)C, Annotation [C5H12N2OS-3H]+, Rule of HR True" +208.05412 1036458.0 "Theoretical m/z 208.053907, Mass diff 0 (1.02 ppm), SMILES O=C1NC(=N)SCN1C=2C=CC=CC2, Annotation [C9H9N3OS+H]+, Rule of HR True" + +SCANNUMBER: 2650 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H13NO2S +INCHIKEY: GYSSRZJIHXQEHQ-UHFFFAOYSA-N +SMILES: OC(=Nc1ccccc1)C1=C(C)OCCS1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Carboxin +RETENTION_TIME: 5.514598 +PRECURSOR_MZ: 236.0745 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 21 +86.99005 83162.0 "Theoretical m/z 86.989915, Mass diff 0 (1.55 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True" +89.00569 35962.0 "Theoretical m/z 89.005565, Mass diff 0 (1.4 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-H]+, Rule of HR True" +92.0498 113299.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +93.0575 2928372.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" +94.06519 52720.0 +95.04928 67153.0 "Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES O(C(=CC)C)CC, Annotation [C6H12O-5H]+, Rule of HR True" +99.02643 59993.0 "Theoretical m/z 99.0263, Mass diff 0 (1.31 ppm), SMILES S(C=CC)CC, Annotation [C5H10S-3H]+, Rule of HR True" +104.04956 151593.0 "Theoretical m/z 104.049472, Mass diff 0 (0.84 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True" +105.04476 45581.0 +115.02152 31967.0 "Theoretical m/z 115.021213, Mass diff 0 (2.67 ppm), SMILES O1C(=CSCC1)C, Annotation [C5H8OS-H]+, Rule of HR True" +120.04463 57401.0 "Theoretical m/z 120.044391, Mass diff 0 (1.99 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" +124.02155 960327.0 "Theoretical m/z 124.021545, Mass diff 0 (0.04 ppm), SMILES N=CC(SCC)=CC, Annotation [C6H11NS-5H]+, Rule of HR True" +128.04956 63924.0 "Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True" +132.04463 580531.0 "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC(=NC=1C=CC=CC1)C, Annotation [C8H9NO-3H]+, Rule of HR True" +138.03711 35055.0 "Theoretical m/z 138.037745, Mass diff 0 (0 ppm), Formula C7H8NS" +143.01614 2499380.0 "Theoretical m/z 143.016675, Mass diff 0 (0 ppm), Formula C6H7O2S" +146.06033 163428.0 "Theoretical m/z 146.060047, Mass diff 0 (1.94 ppm), SMILES OC(=NC=1C=CC=CC1)C=C, Annotation [C9H9NO-H]+, Rule of HR True" +148.02174 69210.0 "Theoretical m/z 148.021539, Mass diff 0 (1.36 ppm), SMILES SCC=NC=1C=CC=CC1, Annotation [C8H9NS-3H]+, Rule of HR True" +162.03714 126130.0 "Theoretical m/z 162.037189, Mass diff 0 (0.3 ppm), SMILES SC(=C)C=NC=1C=CC=CC1, Annotation [C9H9NS-H]+, Rule of HR True" +165.02444 140508.0 +166.03207 97516.0 "Theoretical m/z 166.032108, Mass diff 0 (0.23 ppm), SMILES OC(=NC=1C=CC=CC1)CS, Annotation [C8H9NOS-H]+, Rule of HR True" + +SCANNUMBER: 4128 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C17H26NO3ClS +INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N +SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Clethodim_1 +RETENTION_TIME: 6.687163 +PRECURSOR_MZ: 360.1401 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 93 +89.0422 26517.0 "Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True" +91.05441 49957.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.04956 6055.0 +93.0575 11783.0 "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N" +93.07003 33788.0 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +94.06519 21009.0 +95.04928 65958.0 "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True" +95.0856 11343.0 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +96.04461 77264.0 "Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True" +98.06032 83926.0 "Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True" +103.05439 27407.0 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.04505 6981.0 +105.07019 30263.0 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +106.06516 86354.0 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" +107.04936 34964.0 "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O" +107.08563 8621.0 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" +108.0446 28107.0 "Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True" +108.08108 167346.0 "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N" +109.0651 32723.0 "Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True" +110.06014 31720.0 "Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True" +110.09671 12453.0 "Theoretical m/z 110.096974, Mass diff 0 (0 ppm), Formula C7H12N" +111.04435 12775.0 "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True" +111.06791 6651.0 +114.05498 7671.0 "Theoretical m/z 114.054958, Mass diff 0 (0.19 ppm), SMILES O=CC=C(NO)CC, Annotation [C5H9NO2-H]+, Rule of HR True" +114.0916 11353.0 "Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True" +115.0543 6778.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +117.05739 8001.0 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N" +117.06997 20495.0 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +118.06519 20951.0 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" +119.04944 18911.0 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O" +119.06059 9053.0 +119.0857 23128.0 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +120.04463 7579.0 "Theoretical m/z 120.044939, Mass diff 0 (0 ppm), Formula C7H6NO" +120.081 8457.0 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N" +121.06487 56724.0 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +122.06016 65198.0 "Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True" +122.09673 13384.0 "Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N" +123.04433 7289.0 "Theoretical m/z 123.044053, Mass diff 0 (2.25 ppm), SMILES O=CC(=CCC)C(=O)C, Annotation [C7H10O2-3H]+, Rule of HR True" +124.03934 5264.0 "Theoretical m/z 124.039306, Mass diff 0 (0.28 ppm), SMILES O=CC=C(NOC)CC, Annotation [C6H11NO2-5H]+, Rule of HR True" +124.07605 20748.0 "Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True" +127.02138 23658.0 "Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True" +128.06201 5671.0 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.07021 5839.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +131.0731 6698.0 "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N" +131.08559 5362.0 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" +132.08089 18560.0 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" +133.06488 10377.0 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" +133.10155 8105.0 "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13" +134.06033 147188.0 "Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO" +134.09659 13221.0 "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N" +135.08049 8346.0 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O" +136.03949 70010.0 "Theoretical m/z 136.039306, Mass diff 0 (1.35 ppm), SMILES O=CC(C(=O)C)=C(N)CC, Annotation [C7H11NO2-5H]+, Rule of HR True" +136.07568 371565.0 "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO" +136.11234 9112.0 "Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N" +137.05997 23108.0 "Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True" +138.05496 9422.0 "Theoretical m/z 138.054961, Mass diff 0 (0.01 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True" +138.09154 20890.0 "Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO" +144.08099 5145.0 "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N" +145.0649 6292.0 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" +146.06033 26112.0 "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO" +146.09634 7672.0 "Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N" +147.04402 77322.0 "Theoretical m/z 147.044547, Mass diff 0.001 (3.58 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False" +147.08089 12959.0 "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O" +148.0759 20412.0 "Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO" +149.04733 5916.0 +149.06003 102646.0 "Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True" +150.05499 6525.0 "Theoretical m/z 150.054961, Mass diff 0 (0.19 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-5H]+, Rule of HR True" +150.09151 15556.0 "Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO" +150.12804 6161.0 "Theoretical m/z 150.128275, Mass diff 0 (0 ppm), Formula C10H16N" +152.07053 18217.0 "Theoretical m/z 152.070611, Mass diff 0 (0.53 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True" +158.04488 6800.0 +160.07613 16467.0 "Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO" +160.11201 5212.0 "Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N" +161.0601 8950.0 "Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False" +161.09631 9597.0 "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O" +162.0554 6952.0 "Theoretical m/z 162.055503, Mass diff 0 (0 ppm), Formula C9H8NO2" +162.0914 19731.0 "Theoretical m/z 162.091889, Mass diff 0 (0 ppm), Formula C10H12NO" +163.06274 15231.0 "Theoretical m/z 163.062786, Mass diff 0 (0.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False" +164.07106 350022.0 "Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True" +164.10716 16374.0 "Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO" +166.08664 512799.0 "Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True" +166.12283 13211.0 "Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO" +167.09418 26398.0 "Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False" +173.50754 5344.0 +178.08673 16500.0 "Theoretical m/z 178.086252, Mass diff 0 (2.69 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-3H]+, Rule of HR True" +178.12309 12987.0 "Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO" +180.08443 5978.0 "Theoretical m/z 180.084695, Mass diff 0 (0 ppm), Formula C10H14NS" +180.10194 6844.0 "Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True" +190.1227 6425.0 "Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO" +192.10233 16067.0 "Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2" +206.11787 6696.0 "Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True" +212.11047 16431.0 "Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS" +240.10542 8682.0 "Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True" + +SCANNUMBER: 7016 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C17H26NO3ClS +INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N +SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Clethodim_2 +RETENTION_TIME: 7.277172 +PRECURSOR_MZ: 360.1401 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 68 +89.0422 98238.0 "Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True" +91.05464 171745.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +93.05774 38046.0 "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N" +93.07027 136004.0 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +94.06543 101832.0 "Theoretical m/z 94.065674, Mass diff 0 (0 ppm), Formula C6H8N" +95.04953 227900.0 "Theoretical m/z 95.049142, Mass diff 0 (4.08 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True" +95.08585 40869.0 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +96.04461 221541.0 "Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True" +98.06032 529705.0 "Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True" +103.05467 131256.0 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.07019 127685.0 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +106.06545 53082.0 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" +107.04936 136788.0 "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O" +107.08593 34588.0 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" +108.0446 65341.0 "Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True" +108.08108 867554.0 "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N" +109.0651 107578.0 "Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True" +110.06044 125419.0 "Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True" +111.04435 54097.0 "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True" +111.06822 33474.0 +114.0916 70953.0 "Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True" +117.07031 92684.0 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +118.06553 57896.0 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" +119.04944 77592.0 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O" +119.0857 101869.0 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +120.081 44118.0 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N" +121.06523 314215.0 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +122.06016 283363.0 "Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True" +122.09673 58647.0 "Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N" +124.07605 110151.0 "Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True" +127.02138 108658.0 "Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True" +133.10155 43604.0 "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13" +134.06033 82368.0 "Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO" +134.09659 80374.0 "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N" +135.08092 42793.0 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O" +136.07613 1946515.0 "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO" +136.11234 44348.0 "Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N" +137.05997 112159.0 "Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True" +138.05539 37327.0 "Theoretical m/z 138.054961, Mass diff 0 (3.11 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True" +138.09154 107538.0 "Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO" +146.06033 140672.0 "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO" +146.09682 35123.0 "Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N" +147.04449 448482.0 "Theoretical m/z 147.044547, Mass diff 0 (0.38 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False" +147.06795 32058.0 "Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO" +147.08089 54066.0 "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O" +148.0759 90038.0 "Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO" +149.06003 660024.0 "Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True" +150.09151 33706.0 "Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO" +152.07103 119001.0 "Theoretical m/z 152.070611, Mass diff 0 (2.75 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True" +161.0601 46725.0 "Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False" +161.09631 40686.0 "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O" +162.09196 88271.0 "Theoretical m/z 162.091889, Mass diff -0.001 (0 ppm), Formula C10H12NO" +163.06331 31458.0 "Theoretical m/z 163.062786, Mass diff 0.001 (3.21 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False" +164.07106 2144695.0 "Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True" +164.10716 97593.0 "Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO" +166.08664 3133889.0 "Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True" +166.12283 98337.0 "Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO" +167.09418 133413.0 "Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False" +177.07883 31343.0 "Theoretical m/z 177.078427, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-4H]+, Rule of HR False" +178.12309 80524.0 "Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO" +179.09425 38320.0 "Theoretical m/z 179.094077, Mass diff 0 (0.97 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-2H]+, Rule of HR False" +180.10194 39682.0 "Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True" +190.1227 42958.0 "Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO" +192.10233 115116.0 "Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2" +206.11787 45529.0 "Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True" +208.13387 37258.0 "Theoretical m/z 208.133213, Mass diff 0.001 (3.16 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-H]+, Rule of HR True" +212.11047 103531.0 "Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS" +240.10542 87328.0 "Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True" + +SCANNUMBER: 1358 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C6H8N5O2ClS +INCHIKEY: PGOOBECODWQEAB-UHFFFAOYSA-N +SMILES: CN=C(NN(=O)=O)NCc1cnc(s1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Clothianidin +RETENTION_TIME: 2.767634 +PRECURSOR_MZ: 250.0162 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 12 +113.01702 68898.0 "Theoretical m/z 113.016796, Mass diff 0 (1.98 ppm), SMILES N1=CSC(=C1)CN, Annotation [C4H6N2S-H]+, Rule of HR True" +131.96729 1556136.0 "Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True" +146.97801 24619.0 "Theoretical m/z 146.977817, Mass diff 0 (1.31 ppm), SMILES ClC1=NC=C(S1)CN, Annotation [C4H5ClN2S-H]+, Rule of HR True" +168.04659 701063.0 +169.05435 2394222.0 "Theoretical m/z 169.054248, Mass diff 0 (0.6 ppm), SMILES N1=CSC(=C1)CNC(=NC)N, Annotation [C6H10N4S-H]+, Rule of HR True" +172.98125 33776.0 +174.9729 46060.0 "Theoretical m/z 174.973286, Mass diff 0 (0 ppm), Formula C5H4ClN2OS" +203.01552 30320.0 "Theoretical m/z 203.015278, Mass diff 0 (1.19 ppm), SMILES ClC1=NC=C(S1)CNC(=NC)N, Annotation [C6H9ClN4S-H]+, Rule of HR True" +204.02304 121736.0 +206.01546 199604.0 "Theoretical m/z 206.015486, Mass diff -0.001 (0 ppm), Formula C6H9ClN3OS" +220.01871 34828.0 +250.01668 782407.0 "Theoretical m/z 250.016004, Mass diff 0.001 (2.7 ppm), SMILES O=N(=O)NC(=NC)NCC=1SC(Cl)=NC1, Annotation [C6H8ClN5O2S+H]+, Rule of HR True" + +SCANNUMBER: 4651 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C13H13N4O2ClS +INCHIKEY: YXKMMRDKEKCERS-UHFFFAOYSA-N +SMILES: N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Cyazofamid +RETENTION_TIME: 6.824718 +PRECURSOR_MZ: 325.0526 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 14 +108.01175 7160721.0 "Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True" +216.03249 215458.0 "Theoretical m/z 216.032306, Mass diff 0 (0.85 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3-H]+, Rule of HR True" +217.0407 634975.0 +218.0482 106134.0 "Theoretical m/z 218.047956, Mass diff 0 (1.12 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3+H]+, Rule of HR True" +225.11369 156877.0 "Theoretical m/z 225.114021, Mass diff 0 (0 ppm), Formula C13H13N4" +226.12143 91884.0 +233.06017 429313.0 "Theoretical m/z 233.059399, Mass diff -0.001 (0 ppm), Formula C11H10ClN4" +251.07034 448093.0 "Theoretical m/z 251.069964, Mass diff -0.001 (0 ppm), Formula C11H12ClN4O" +251.10664 310661.0 +261.09036 1553497.0 "Theoretical m/z 261.090699, Mass diff 0 (0 ppm), Formula C13H14ClN4" +279.10236 522333.0 +325.052 1817226.0 "Theoretical m/z 325.052046, Mass diff 0 (0.14 ppm), SMILES N#CC1=NC(Cl)=C(C=2C=CC(=CC2)C)N1S(=O)(=O)N(C)C, Annotation [C13H13ClN4O2S+H]+, Rule of HR True" +325.14325 121241.0 +325.23611 85648.0 + +SCANNUMBER: 2873 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C13H9N4OCl2F3S +INCHIKEY: FNELVJVBIYMIMC-UHFFFAOYSA-N +SMILES: N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Ethiprole +RETENTION_TIME: 5.828761 +PRECURSOR_MZ: 396.991 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 11 +212.94865 522963.0 "Theoretical m/z 212.948017, Mass diff 0.001 (2.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True" +227.9595 466048.0 "Theoretical m/z 227.958912, Mass diff 0.001 (2.58 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True" +240.95441 720208.0 "Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True" +254.9706 13822754.0 "Theoretical m/z 254.969812, Mass diff 0.001 (3.09 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True" +263.97287 158454.0 "Theoretical m/z 263.973142, Mass diff 0 (0 ppm), Formula C11H4Cl2N3O" +271.93167 238242.0 "Theoretical m/z 271.931535, Mass diff -0.001 (0 ppm), Formula C8H3Cl2F3NS" +288.95517 162603.0 "Theoretical m/z 288.954162, Mass diff 0.001 (3.49 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N2N=C(C=C2)C, Annotation [C11H7Cl2F3N2-5H]+, Rule of HR True" +288.96835 478467.0 "Theoretical m/z 288.968391, Mass diff -0.001 (0 ppm), Formula C12H3Cl2N4O" +315.97946 548987.0 +323.93817 233169.0 "Theoretical m/z 323.937683, Mass diff -0.001 (0 ppm), Formula C10H3Cl2F3N3S" +350.94952 1933706.0 "Theoretical m/z 350.949363, Mass diff 0 (0.45 ppm), SMILES O=S(C(=CNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F)CC)CC, Annotation [C13H14Cl2F3NOS-8H]+, Rule of HR False" + +SCANNUMBER: 3176 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C13H18O5S +INCHIKEY: IRCMYGHHKLLGHV-GFCCVEGCSA-N +SMILES: CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Ethofumesate +RETENTION_TIME: 6.01901 +PRECURSOR_MZ: 287.0957 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 10 +121.06523 2086509.0 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +149.09618 158152.0 "Theoretical m/z 149.096098, Mass diff 0 (0.55 ppm), SMILES O1C=2C=CC=CC2C(C)(C)C1, Annotation [C10H12O+H]+, Rule of HR True" +161.0601 278315.0 "Theoretical m/z 161.059701, Mass diff 0 (2.48 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-3H]+, Rule of HR True" +162.0676 51729.0 "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-2H]+, Rule of HR False" +163.07561 321436.0 "Theoretical m/z 163.075351, Mass diff 0 (1.59 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-H]+, Rule of HR True" +179.07047 102226.0 "Theoretical m/z 179.07027, Mass diff 0 (1.12 ppm), SMILES OC1=CC=C2OC(O)C(C2=C1)(C)C, Annotation [C10H12O3-H]+, Rule of HR True" +241.05281 803837.0 "Theoretical m/z 241.052906, Mass diff 0 (0.4 ppm), SMILES O=S(=O)(OC1=CC=C2OCC(C2=C1)(C)C)C, Annotation [C11H14O4S-H]+, Rule of HR True" +259.06424 3450423.0 "Theoretical m/z 259.063459, Mass diff 0.001 (3.01 ppm), SMILES O=S(=O)(OC1=CC=C2OC(O)C(C2=C1)(C)C)C, Annotation [C11H14O5S+H]+, Rule of HR True" +277.07498 105295.0 +287.09497 1000737.0 "Theoretical m/z 287.09477, Mass diff 0 (0.7 ppm), SMILES O=S(=O)(OC1=CC=C2OC(OCC)C(C2=C1)(C)C)C, Annotation [C13H18O5S+H]+, Rule of HR True" + +SCANNUMBER: 4022 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C17H17N3OS +INCHIKEY: LMVPQMGRYSRMIW-KRWDZBQOSA-N +SMILES: CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Fenamidone +RETENTION_TIME: 6.626915 +PRECURSOR_MZ: 312.1172 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 23 +92.0498 32114948.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +103.05439 9639649.0 "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True" +104.04984 654872.0 "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES NCC=1C=CC=CC1, Annotation [C7H9N-3H]+, Rule of HR True" +118.05279 339058.0 "Theoretical m/z 118.052548, Mass diff 0 (2.05 ppm), SMILES C=1C=CC(=CC1)NNC, Annotation [C7H10N2-4H]+, Rule of HR False" +120.081 4707760.0 "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC(C=1C=CC=CC1)C, Annotation [C8H11N-H]+, Rule of HR True" +124.07605 564026.0 "Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO" +133.06364 333596.0 +133.07642 2035568.0 "Theoretical m/z 133.076573, Mass diff 0 (0 ppm), Formula C8H9N2" +134.07159 10042268.0 "Theoretical m/z 134.071277, Mass diff 0 (2.33 ppm), SMILES N=CNNC=1C=CC=CC1, Annotation [C7H9N3-H]+, Rule of HR True" +150.02492 4123380.0 +158.07153 1565433.0 "Theoretical m/z 158.071822, Mass diff 0 (0 ppm), Formula C9H8N3" +161.07108 557286.0 "Theoretical m/z 161.070932, Mass diff 0 (0.92 ppm), SMILES O=C(NN)C(C=1C=CC=CC1)C, Annotation [C9H12N2O-3H]+, Rule of HR True" +165.04834 2679578.0 "Theoretical m/z 165.048089, Mass diff 0 (1.52 ppm), SMILES S(C)CNNC=1C=CC=CC1, Annotation [C8H12N2S-3H]+, Rule of HR True" +170.09679 350930.0 "Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N" +194.09637 1767185.0 "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N" +195.09152 465030.0 "Theoretical m/z 195.092223, Mass diff 0 (0 ppm), Formula C13H11N2" +206.08372 504328.0 +207.06779 429040.0 +211.12321 535099.0 "Theoretical m/z 211.123523, Mass diff 0 (0 ppm), Formula C14H15N2" +219.09235 850480.0 "Theoretical m/z 219.092223, Mass diff -0.001 (0 ppm), Formula C15H11N2" +221.0947 1138537.0 +236.11884 5452674.0 "Theoretical m/z 236.118219, Mass diff 0.001 (2.63 ppm), SMILES N(=CNNC=1C=CC=CC1)C(C=2C=CC=CC2)C, Annotation [C15H17N3-3H]+, Rule of HR True" +237.04855 688489.0 "Theoretical m/z 237.048644, Mass diff 0 (0 ppm), Formula C14H9N2S" + +SCANNUMBER: 3428 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H4N4OCl2F6S +INCHIKEY: ZOCSXAVNDGMNBV-UHFFFAOYSA-N +SMILES: N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Fipronil +RETENTION_TIME: 6.367518 +PRECURSOR_MZ: 436.9474 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 44 +85.96982 4313.0 "Theoretical m/z 85.969512, Mass diff 0 (3.58 ppm), SMILES O=SC=CN, Annotation [C2H5NOS-5H]+, Rule of HR True" +113.00444 3712.0 +113.98832 5133.0 +139.99144 7362.0 "Theoretical m/z 139.991306, Mass diff 0 (0.96 ppm), SMILES N#CC1=NNC=C1S=O, Annotation [C4H3N3OS-H]+, Rule of HR True" +212.94781 4882.0 "Theoretical m/z 212.948017, Mass diff 0 (0.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True" +221.00912 225249.0 "Theoretical m/z 221.008783, Mass diff 0 (1.53 ppm), SMILES FC(F)(F)C1=CC=C(NCN)C(Cl)=C1, Annotation [C8H8ClF3N2-3H]+, Rule of HR True" +227.95949 26131.0 "Theoretical m/z 227.958912, Mass diff 0.001 (2.54 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True" +228.96689 57334.0 "Theoretical m/z 228.966737, Mass diff 0 (0.67 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N]+, Rule of HR False" +229.97443 5477.0 "Theoretical m/z 229.974562, Mass diff 0 (0.57 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N+H]+, Rule of HR True" +238.95135 20431.0 "Theoretical m/z 238.951092, Mass diff 0 (1.08 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-4H]+, Rule of HR False" +239.95872 31698.0 "Theoretical m/z 239.958917, Mass diff 0 (0.82 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-3H]+, Rule of HR True" +240.95441 5173.0 "Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True" +246.00426 38514.0 "Theoretical m/z 246.004032, Mass diff 0 (0.93 ppm), SMILES N#CC=NNC1=CC=C(C=C1Cl)C(F)(F)F, Annotation [C9H5ClF3N3-H]+, Rule of HR True" +246.98785 4361.0 "Theoretical m/z 246.9886, Mass diff 0 (0 ppm), Formula C9H3ClF3N2O" +249.00337 20177.0 "Theoretical m/z 249.00425, Mass diff 0 (0 ppm), Formula C9H5ClF3N2O" +252.98164 49955.0 "Theoretical m/z 252.981406, Mass diff -0.001 (0 ppm), Formula C8H5ClF3N2S" +253.96179 34002.0 "Theoretical m/z 253.961987, Mass diff 0 (0.77 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-4H]+, Rule of HR False" +254.96948 369569.0 "Theoretical m/z 254.969812, Mass diff 0 (1.3 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True" +255.97771 5120.0 "Theoretical m/z 255.977637, Mass diff 0 (0.29 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-2H]+, Rule of HR False" +256.92007 8581.0 "Theoretical m/z 256.920636, Mass diff 0 (0 ppm), Formula C8H2Cl2F3S" +257.96988 6310.0 "Theoretical m/z 257.970427, Mass diff 0 (0 ppm), Formula C9H3ClF2N3S" +258.00436 15884.0 "Theoretical m/z 258.004022, Mass diff 0 (1.31 ppm), SMILES N#CC=NN(C1=CC=C(C=C1Cl)C(F)(F)F)C, Annotation [C10H7ClF3N3-3H]+, Rule of HR True" +262.96518 141114.0 "Theoretical m/z 262.965756, Mass diff 0 (0 ppm), Formula C9H3ClF3N2S" +263.94986 4319.0 "Theoretical m/z 263.949772, Mass diff -0.001 (0 ppm), Formula C9H2ClF3NOS" +264.95398 10810.0 "Theoretical m/z 264.954162, Mass diff 0 (0.69 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-5H]+, Rule of HR True" +265.00839 13074.0 "Theoretical m/z 265.008809, Mass diff 0 (0 ppm), Formula C11H3F6O" +266.97012 5374.0 "Theoretical m/z 266.969812, Mass diff 0 (1.15 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-3H]+, Rule of HR True" +270.00439 13928.0 "Theoretical m/z 270.004047, Mass diff 0 (1.27 ppm), SMILES N#CC1=NN(C=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H5ClF3N3-H]+, Rule of HR True" +270.92358 71148.0 "Theoretical m/z 270.924653, Mass diff 0.001 (0 ppm), Formula H2Cl2F5N4OS" +277.9621 52537.0 +280.97632 110429.0 "Theoretical m/z 280.976321, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2OS" +281.98138 13157.0 "Theoretical m/z 281.980726, Mass diff 0.001 (2.32 ppm), SMILES N#CC=NNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F, Annotation [C9H4Cl2F3N3+H]+, Rule of HR True" +284.00772 9139.0 +285.01489 32296.0 "Theoretical m/z 285.014942, Mass diff 0 (0.18 ppm), SMILES N#CC1=NN(C(N)=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4-H]+, Rule of HR True" +287.96118 3855.0 "Theoretical m/z 287.962148, Mass diff 0 (0 ppm), Formula C7H3ClF4N3OS" +289.97687 181252.0 "Theoretical m/z 289.977798, Mass diff 0 (0 ppm), Formula C7H5ClF4N3OS" +305.97165 38958.0 "Theoretical m/z 305.97157, Mass diff -0.001 (0 ppm), Formula C10H4ClF3N3OS" +314.97189 30271.0 "Theoretical m/z 314.971904, Mass diff -0.001 (0 ppm), Formula C11H3ClF3N4S" +315.97946 17897.0 +319.98468 18911.0 +332.98279 23894.0 "Theoretical m/z 332.981922, Mass diff 0.001 (2.61 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4OS-H]+, Rule of HR True" +341.94772 7327.0 "Theoretical m/z 341.947712, Mass diff 0 (0.02 ppm), SMILES O=SC=1C=NN(C1N)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C10H6Cl2F3N3OS-H]+, Rule of HR True" +350.94775 6206.0 "Theoretical m/z 350.948047, Mass diff 0 (0.85 ppm), SMILES N#CC1=NN(C(N)=C1S)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C11H5Cl2F3N4S-H]+, Rule of HR True" +367.95102 6446.0 + +SCANNUMBER: 3663 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H13N3O2F4S +INCHIKEY: IANUJLZYFUDJIH-UHFFFAOYSA-N +SMILES: Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Flufenacet +RETENTION_TIME: 6.476889 +PRECURSOR_MZ: 364.0744 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 5 +124.05603 201655.0 "Theoretical m/z 124.056252, Mass diff 0 (0 ppm), Formula C7H7FN" +152.0509 5487354.0 "Theoretical m/z 152.050617, Mass diff 0 (1.86 ppm), SMILES O=C(NC1=CC=C(F)C=C1)C, Annotation [C8H8FNO-H]+, Rule of HR True" +152.08713 528888.0 "Theoretical m/z 152.087009, Mass diff 0 (0.8 ppm), SMILES FC1=CC=C(C=C1)NC(C)C, Annotation [C9H12FN-H]+, Rule of HR True" +194.09782 19271964.0 "Theoretical m/z 194.097568, Mass diff 0 (1.3 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)C, Annotation [C11H14FNO-H]+, Rule of HR True" +364.07422 2107439.0 "Theoretical m/z 364.073744, Mass diff 0 (1.31 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)COC2=NN=C(S2)C(F)(F)F, Annotation [C14H13F4N3O2S+H]+, Rule of HR True" + +SCANNUMBER: 7986 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C17H21N2O2ClS +INCHIKEY: XGWIJUOSCAQSSV-XHDPSFHLSA-N +SMILES: CC1N(C(=O)SC1c1ccc(cc1)Cl)C(=NC1CCCCC1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Hexythiazox +RETENTION_TIME: 7.46046 +PRECURSOR_MZ: 353.1096 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 18 +115.0543 1419536.0 "Theoretical m/z 115.054229, Mass diff 0 (0.62 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True" +116.06212 1728574.0 "Theoretical m/z 116.062054, Mass diff 0 (0.57 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False" +117.05739 141175.0 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N" +125.01533 77703.0 "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" +132.08089 464129.0 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" +133.06488 142255.0 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" +133.08878 1059309.0 "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N" +140.04968 116606.0 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" +141.05769 118308.0 "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N" +143.06068 285902.0 "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2" +151.03107 3098662.0 "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True" +153.03435 252766.0 "Theoretical m/z 153.03404, Mass diff -0.001 (0 ppm), Formula C11H5O" +159.06828 444319.0 "Theoretical m/z 159.068414, Mass diff 0 (0 ppm), Formula C10H9NO" +168.05769 6763262.0 "Theoretical m/z 168.057453, Mass diff 0 (1.41 ppm), SMILES ClC1=CC=C(C=C1)CC(N)C, Annotation [C9H12ClN-H]+, Rule of HR True" +176.02615 779438.0 "Theoretical m/z 176.026158, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)CC(NC)C, Annotation [C10H14ClN-7H]+, Rule of HR True" +194.03688 1165217.0 "Theoretical m/z 194.036722, Mass diff 0 (0.82 ppm), SMILES O=CNC(C)CC1=CC=C(Cl)C=C1, Annotation [C10H12ClNO-3H]+, Rule of HR True" +210.01369 101590.0 "Theoretical m/z 210.013869, Mass diff 0 (0.85 ppm), SMILES ClC1=CC=C(C=C1)C(S)C(NC)C, Annotation [C10H14ClNS-5H]+, Rule of HR True" +228.02509 203533.0 "Theoretical m/z 228.024443, Mass diff 0.001 (2.84 ppm), SMILES O=C1SC(C2=CC=C(Cl)C=C2)C(N1)C, Annotation [C10H10ClNOS+H]+, Rule of HR True" + +SCANNUMBER: 6090 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C16H14N2O2S +INCHIKEY: XIGAUIHYSDTJHW-UHFFFAOYSA-N +SMILES: O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Mefenacet +RETENTION_TIME: 7.143147 +PRECURSOR_MZ: 299.0857 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 10 +91.05441 4904942.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +93.07003 396728.0 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +95.04928 309109.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" +103.05439 240325.0 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.05748 315163.0 "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-2H]+, Rule of HR False" +118.06553 748880.0 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" +120.081 20302168.0 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N" +136.02161 2145909.0 "Theoretical m/z 136.021543, Mass diff 0 (0.49 ppm), SMILES N1=CSC=2C=CC=CC12, Annotation [C7H5NS+H]+, Rule of HR True" +148.0759 2833957.0 "Theoretical m/z 148.075687, Mass diff 0 (1.44 ppm), SMILES O=C(N(C=1C=CC=CC1)C)C, Annotation [C9H11NO-H]+, Rule of HR True" +152.01669 272045.0 "Theoretical m/z 152.016462, Mass diff 0 (1.5 ppm), SMILES OC1=NC=2C=CC=CC2S1, Annotation [C7H5NOS+H]+, Rule of HR True" + +SCANNUMBER: 1880 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H13NO7S +INCHIKEY: KPUREKXXPHOJQT-UHFFFAOYSA-N +SMILES: O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Mesotrione +RETENTION_TIME: 4.438974 +PRECURSOR_MZ: 340.0492 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 21 +92.0498 20384.0 "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N" +94.02896 22521.0 "Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO" +95.01298 42541.0 "Theoretical m/z 95.012755, Mass diff 0 (2.36 ppm), SMILES O=CCC(=O)CC, Annotation [C5H8O2-5H]+, Rule of HR True" +104.01339 1414098.0 "Theoretical m/z 104.013639, Mass diff 0 (0 ppm), Formula C6H2NO" +107.0131 68271.0 "Theoretical m/z 107.013304, Mass diff 0 (0 ppm), Formula C6H3O2" +108.02079 22960.0 "Theoretical m/z 108.020578, Mass diff 0 (1.96 ppm), SMILES O=CCC(=O)CCC, Annotation [C6H10O2-6H]+, Rule of HR False" +111.04435 27776.0 "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=C1CC(=O)CCC1, Annotation [C6H8O2-H]+, Rule of HR True" +119.01284 29585.0 "Theoretical m/z 119.013304, Mass diff 0 (0 ppm), Formula C7H3O2" +122.02398 38301.0 "Theoretical m/z 122.023655, Mass diff 0 (2.67 ppm), SMILES O=N(=O)C=1C=CC=CC1, Annotation [C6H5NO2-H]+, Rule of HR True" +136.03949 15704.0 "Theoretical m/z 136.039853, Mass diff 0 (0 ppm), Formula C7H6NO2" +154.97983 175640.0 "Theoretical m/z 154.98029, Mass diff 0 (0 ppm), Formula C6H3O3S" +166.0137 179306.0 "Theoretical m/z 166.014033, Mass diff 0 (0 ppm), Formula C7H4NO4" +170.00336 47194.0 "Theoretical m/z 170.003074, Mass diff -0.001 (0 ppm), Formula C13N" +182.0032 34021.0 "Theoretical m/z 182.003211, Mass diff 0 (0.06 ppm), SMILES O=CC1=CC=C(C=C1)S(=O)(=O)C, Annotation [C8H8O3S-2H]+, Rule of HR False" +214.06305 78325.0 "Theoretical m/z 214.062445, Mass diff 0.001 (2.83 ppm), SMILES O=C(C=1C=CC=CC1)C2C(=O)CCCC2=O, Annotation [C13H12O3-2H]+, Rule of HR False" +216.00862 81842.0 "Theoretical m/z 216.008553, Mass diff -0.001 (0 ppm), Formula C14H2NO2" +227.99644 875193.0 "Theoretical m/z 227.996128, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C(C=C1N(=O)=O)S(=O)(=O)C, Annotation [C8H7NO5S-H]+, Rule of HR True" +260.02258 25724.0 "Theoretical m/z 260.022883, Mass diff 0 (0 ppm), Formula C9H10NO6S" +275.03772 37760.0 "Theoretical m/z 275.037805, Mass diff 0 (0 ppm), Formula C14H11O4S" +293.04776 19676.0 "Theoretical m/z 293.047809, Mass diff 0 (0.17 ppm), SMILES O=C(C1=CC=C(C=C1)S(=O)(=O)C)C2C(=O)CCCC2=O, Annotation [C14H14O5S-H]+, Rule of HR True" +294.05606 18376.0 + +SCANNUMBER: 2365 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C11H21N5OS +INCHIKEY: DDUIUBPJPOKOMV-UHFFFAOYSA-N +SMILES: COCCCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Methoprotryne +RETENTION_TIME: 4.953537 +PRECURSOR_MZ: 272.1545 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 15 +91.03273 1224280.0 "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True" +103.03277 469421.0 "Theoretical m/z 103.032446, Mass diff 0 (3.15 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S+H]+, Rule of HR True" +108.05575 1098439.0 "Theoretical m/z 108.055625, Mass diff 0 (1.16 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-5H]+, Rule of HR True" +116.0279 2387399.0 "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True" +125.0825 7238442.0 "Theoretical m/z 125.082177, Mass diff 0 (2.58 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-3H]+, Rule of HR True" +150.07768 1073510.0 "Theoretical m/z 150.077417, Mass diff 0 (1.75 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-3H]+, Rule of HR True" +152.09319 544524.0 "Theoretical m/z 152.093067, Mass diff 0 (0.81 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-H]+, Rule of HR True" +156.03424 386143.0 "Theoretical m/z 156.033847, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S-H]+, Rule of HR True" +156.05936 523005.0 "Theoretical m/z 156.058999, Mass diff 0 (2.31 ppm), SMILES N=C(SC)NC=NC(C)C, Annotation [C6H13N3S-3H]+, Rule of HR True" +158.04967 579874.0 "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True" +170.04977 30639952.0 "Theoretical m/z 170.049488, Mass diff 0 (1.66 ppm), SMILES N=C1NC(N=C(SC)N1)=NC, Annotation [C5H9N5S-H]+, Rule of HR True" +198.08067 12326767.0 "Theoretical m/z 198.080783, Mass diff 0 (0.57 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S-H]+, Rule of HR True" +212.09639 2176296.0 "Theoretical m/z 212.096439, Mass diff 0 (0.23 ppm), SMILES N=1C(=NC)NC(=NC(C)C)NC1SC, Annotation [C8H15N5S-H]+, Rule of HR True" +230.10741 452827.0 "Theoretical m/z 230.107008, Mass diff 0 (1.75 ppm), SMILES N=C1NC(N=C(SC)N1)=NCCCOC, Annotation [C8H15N5OS+H]+, Rule of HR True" +240.1284 1276547.0 "Theoretical m/z 240.127735, Mass diff 0.001 (2.77 ppm), SMILES N=1C(=NCCC)NC(=NC(C)C)NC1SC, Annotation [C10H19N5S-H]+, Rule of HR True" + +SCANNUMBER: 1932 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C8H14N4OS +INCHIKEY: FOXFZRUHNHCZPX-UHFFFAOYSA-N +SMILES: CSc1nnc(c(=O)n1N)C(C)(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Metribuzin +RETENTION_TIME: 4.458099 +PRECURSOR_MZ: 215.0965 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 62 +85.08886 22454.0 "Theoretical m/z 85.088601, Mass diff 0 (3.05 ppm), SMILES N=CC(C)(C)C, Annotation [C5H11N]+, Rule of HR False" +87.00137 169483.0 "Theoretical m/z 87.001146, Mass diff 0 (2.58 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-3H]+, Rule of HR True" +88.00926 84542.0 +89.01718 426359.0 "Theoretical m/z 89.016796, Mass diff 0 (4.32 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-H]+, Rule of HR True" +95.06072 92527.0 "Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2" +96.04461 50118.0 "Theoretical m/z 96.044389, Mass diff 0 (2.3 ppm), SMILES O=CC(=N)C(C)C, Annotation [C5H9NO-3H]+, Rule of HR True" +97.06514 96987.0 "Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O=CCC(C)(C)C, Annotation [C6H12O-3H]+, Rule of HR True" +98.05901 20223.0 +99.09205 39234.0 "Theoretical m/z 99.091671, Mass diff 0 (3.83 ppm), SMILES N(N)=CC(C)(C)C, Annotation [C5H12N2-H]+, Rule of HR True" +104.02791 100681.0 "Theoretical m/z 104.027691, Mass diff 0 (2.11 ppm), SMILES N=C(SC)NN, Annotation [C2H7N3S-H]+, Rule of HR True" +108.06841 101836.0 +109.07641 56085.0 "Theoretical m/z 109.076021, Mass diff 0 (3.57 ppm), SMILES N(N=CC(C)(C)C)=C, Annotation [C6H12N2-3H]+, Rule of HR True" +110.06014 53533.0 "Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=CC(=N)C(C)(C)C, Annotation [C6H11NO-3H]+, Rule of HR True" +110.08431 26239.0 +114.03733 55997.0 "Theoretical m/z 114.037745, Mass diff 0 (0 ppm), Formula C5H8NS" +114.99636 118244.0 "Theoretical m/z 114.996057, Mass diff 0 (2.64 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-3H]+, Rule of HR True" +115.0202 36933.0 +116.01549 91102.0 +117.01186 22228.0 "Theoretical m/z 117.011707, Mass diff 0 (1.31 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-H]+, Rule of HR True" +123.05569 75674.0 "Theoretical m/z 123.055282, Mass diff 0 (3.32 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-5H]+, Rule of HR True" +123.07951 19671.0 +124.06344 40346.0 +124.08718 18832.0 "Theoretical m/z 124.087472, Mass diff 0 (0 ppm), Formula C6H10N3" +125.07124 54613.0 "Theoretical m/z 125.070932, Mass diff 0 (2.46 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-3H]+, Rule of HR True" +125.0825 115086.0 "Theoretical m/z 125.082721, Mass diff 0 (0 ppm), Formula C5H9N4" +126.10277 28501.0 "Theoretical m/z 126.103122, Mass diff 0 (0 ppm), Formula C6H12N3" +129.03598 19818.0 +130.03105 252134.0 +131.0276 22354.0 +131.03888 1631897.0 "Theoretical m/z 131.038593, Mass diff 0 (2.19 ppm), SMILES N(N=C(SC)NN)=C, Annotation [C3H8N4S-H]+, Rule of HR True" +139.03265 27241.0 "Theoretical m/z 139.032439, Mass diff 0 (1.52 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-5H]+, Rule of HR True" +139.09824 52072.0 "Theoretical m/z 139.097818, Mass diff 0 (3.04 ppm), SMILES N(N=CC(C)(C)C)=CNN, Annotation [C6H14N4-3H]+, Rule of HR True" +140.04034 101100.0 +141.03566 33429.0 +141.04825 19469.0 "Theoretical m/z 141.048089, Mass diff 0 (1.14 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-3H]+, Rule of HR True" +143.06389 91872.0 "Theoretical m/z 143.063739, Mass diff 0 (1.05 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-H]+, Rule of HR True" +144.03552 36694.0 +145.05458 227341.0 "Theoretical m/z 145.054792, Mass diff 0 (0 ppm), Formula C4H9N4S" +147.91982 56049.0 +147.93188 52360.0 +147.93575 42677.0 +147.94106 55028.0 +153.07755 94895.0 "Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES O=C1C(=NN=CN1N)C(C)C, Annotation [C6H10N4O-H]+, Rule of HR True" +154.04378 27710.0 "Theoretical m/z 154.043893, Mass diff 0 (0 ppm), Formula C6H8N3S" +155.05132 25496.0 +155.06427 49916.0 "Theoretical m/z 155.063745, Mass diff 0.001 (3.39 ppm), SMILES N(N=CC(C)(C)C)=CSC, Annotation [C7H14N2S-3H]+, Rule of HR True" +156.05936 708006.0 "Theoretical m/z 156.059543, Mass diff 0 (0 ppm), Formula C6H10N3S" +157.04344 120558.0 "Theoretical m/z 157.043559, Mass diff 0 (0 ppm), Formula C6H9N2OS" +157.05453 30768.0 "Theoretical m/z 157.054792, Mass diff 0 (0 ppm), Formula C5H9N4S" +168.02261 18988.0 "Theoretical m/z 168.023158, Mass diff 0 (0 ppm), Formula C6H6N3OS" +170.07477 29338.0 "Theoretical m/z 170.07464, Mass diff 0 (0.77 ppm), SMILES N(N=C(SC)N)=CC(C)(C)C, Annotation [C7H15N3S-3H]+, Rule of HR True" +171.05882 968992.0 "Theoretical m/z 171.058658, Mass diff 0 (0.95 ppm), SMILES O=CC(=NN=CS)C(C)(C)C, Annotation [C7H12N2OS-H]+, Rule of HR True" +171.07022 30976.0 "Theoretical m/z 171.069894, Mass diff 0 (1.9 ppm), SMILES SC(=NN=CC(C)(C)C)NN, Annotation [C6H14N4S-3H]+, Rule of HR True" +171.08282 34546.0 +172.07808 172693.0 +173.50877 74710.0 +182.03879 33707.0 "Theoretical m/z 182.038263, Mass diff 0.001 (2.9 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-3H]+, Rule of HR True" +183.04619 29308.0 +184.05394 333698.0 "Theoretical m/z 184.053913, Mass diff 0 (0.15 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-H]+, Rule of HR True" +186.08231 47791.0 +187.10153 1851092.0 "Theoretical m/z 187.101184, Mass diff 0 (1.85 ppm), SMILES N(N=C(SC)NN)=CC(C)(C)C, Annotation [C7H16N4S-H]+, Rule of HR True" +215.09644 112225.0 "Theoretical m/z 215.096113, Mass diff 0 (1.52 ppm), SMILES O=C1C(=NN=C(SC)N1N)C(C)(C)C, Annotation [C8H14N4OS+H]+, Rule of HR True" + +SCANNUMBER: 2407 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C10H19N5S +INCHIKEY: AAEVYOVXGOFMJO-UHFFFAOYSA-N +SMILES: CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Prometryne +RETENTION_TIME: 4.990861 +PRECURSOR_MZ: 242.1439 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 15 +85.05116 4457818.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" +91.03273 8009682.0 "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True" +96.05572 6069758.0 "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3" +102.03746 367626.0 "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS" +110.04619 4165152.0 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" +110.0716 444450.0 "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True" +113.0825 1093208.0 "Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4" +116.0279 11189147.0 "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CNC(=N)SC, Annotation [C3H7N3S-H]+, Rule of HR True" +138.07761 4951850.0 "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True" +144.05917 3781341.0 "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(S)NC=NC(C)C, Annotation [C5H11N3S-H]+, Rule of HR True" +158.04646 408855.0 "Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5" +158.04967 34215304.0 "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True" +173.50693 425480.0 +186.08095 16656961.0 "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(S)NC(=NC(C)C)N1, Annotation [C6H11N5S+H]+, Rule of HR True" +200.09659 2036050.0 "Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S+H]+, Rule of HR True" + +SCANNUMBER: 8415 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C19H25N2OClS +INCHIKEY: DWFZBUWUXWZWKD-UHFFFAOYSA-N +SMILES: O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Pyridaben +RETENTION_TIME: 7.556859 +PRECURSOR_MZ: 365.1459 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 3 +147.11726 1746679.0 "Theoretical m/z 147.116825, Mass diff 0 (2.96 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True" +309.0834 39061400.0 "Theoretical m/z 309.082289, Mass diff 0.001 (3.6 ppm), SMILES O=C1NN=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C1Cl, Annotation [C15H17ClN2OS+H]+, Rule of HR True" +365.14478 6893662.0 "Theoretical m/z 365.14488, Mass diff 0 (0.27 ppm), SMILES O=C1C(Cl)=C(SCC2=CC=C(C=C2)C(C)(C)C)C=NN1C(C)(C)C, Annotation [C19H25ClN2OS+H]+, Rule of HR True" + +SCANNUMBER: 1608 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C8H15N5S +INCHIKEY: MGLWZSOBALDPEK-UHFFFAOYSA-N +SMILES: CCN=c1nc(SC)[nH]c(=NCC)[nH]1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Simetryn +RETENTION_TIME: 3.75983 +PRECURSOR_MZ: 214.1124 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 12 +91.03273 299056.0 "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True" +96.05597 10435853.0 "Theoretical m/z 96.05562, Mass diff 0 (3.65 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True" +102.03746 159989.0 "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS" +113.0825 349517.0 "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=CNC(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True" +116.0279 6039216.0 "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True" +124.08718 4340512.0 "Theoretical m/z 124.086923, Mass diff 0 (2.07 ppm), SMILES N(=CNC=NCC)CC, Annotation [C6H13N3-3H]+, Rule of HR True" +138.07761 424357.0 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1N=CNC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True" +144.05917 2698291.0 "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(SC)NC=NCC, Annotation [C5H11N3S-H]+, Rule of HR True" +158.04967 123923.0 "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True" +166.10905 576911.0 "Theoretical m/z 166.108722, Mass diff 0 (1.97 ppm), SMILES N1=CNC(=NCC)NC1=NCC, Annotation [C7H13N5-H]+, Rule of HR True" +186.08095 411980.0 "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(SC)NC(=NCC)N1, Annotation [C6H11N5S+H]+, Rule of HR True" +214.11266 506708.0 "Theoretical m/z 214.112089, Mass diff 0.001 (2.67 ppm), SMILES N=1C(=NCC)NC(=NCC)NC1SC, Annotation [C8H15N5S+H]+, Rule of HR True" + +SCANNUMBER: 2110 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C11H10N4O3Cl2F2S +INCHIKEY: OORLZFUTLGXMEF-UHFFFAOYSA-N +SMILES: Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Sulfentrazone +RETENTION_TIME: 4.825635 +PRECURSOR_MZ: 386.99 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 48 +92.03084 36986.0 "Theoretical m/z 92.030633, Mass diff 0 (2.25 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True" +109.9793 24541.0 "Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN" +111.99506 13105.0 "Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN" +127.99009 18850.0 "Theoretical m/z 127.990316, Mass diff 0 (0 ppm), Formula C5H3ClNO" +136.99023 73690.0 "Theoretical m/z 136.990651, Mass diff 0 (0 ppm), Formula C6H2ClN2" +139.00583 127950.0 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" +145.95616 142592.0 "Theoretical m/z 145.956429, Mass diff 0 (0 ppm), Formula C5H2Cl2N" +146.00066 61013.0 "Theoretical m/z 146.000881, Mass diff 0 (0 ppm), Formula C5H5ClNO2" +146.96414 17631.0 "Theoretical m/z 146.964055, Mass diff -0.001 (0 ppm), Formula H2Cl2FN4" +149.04001 58665.0 "Theoretical m/z 149.039521, Mass diff 0 (3.28 ppm), SMILES O=C1NN=C(N1C(F)F)C, Annotation [C4H5F2N3O]+, Rule of HR False" +155.00107 516575.0 "Theoretical m/z 155.001671, Mass diff 0 (0 ppm), Formula CHF2N4O3" +157.95639 179021.0 "Theoretical m/z 157.95588, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(N)C(Cl)=C1, Annotation [C6H5Cl2N-3H]+, Rule of HR True" +163.96677 638082.0 "Theoretical m/z 163.96745, Mass diff 0 (0 ppm), Formula HClF2N3O3" +172.96719 294246.0 "Theoretical m/z 172.966775, Mass diff 0 (2.4 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-3H]+, Rule of HR True" +173.50693 15383.0 +173.95125 25670.0 "Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO" +173.97466 222766.0 "Theoretical m/z 173.9746, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-2H]+, Rule of HR False" +175.96661 26415.0 "Theoretical m/z 175.966994, Mass diff 0 (0 ppm), Formula C6H4Cl2NO" +178.01723 464585.0 "Theoretical m/z 178.0172, Mass diff -0.001 (0 ppm), Formula C8H5ClN3" +180.03255 13838.0 "Theoretical m/z 180.03285, Mass diff 0 (0 ppm), Formula C8H7ClN3" +182.01176 108423.0 "Theoretical m/z 182.012114, Mass diff 0 (0 ppm), Formula C7H5ClN3O" +186.98276 774653.0 "Theoretical m/z 186.983434, Mass diff 0 (0 ppm), Formula C2H2ClF2N4O2" +190.97755 43534.0 "Theoretical m/z 190.977893, Mass diff 0 (0 ppm), Formula C6H5Cl2N2O" +198.94617 336099.0 "Theoretical m/z 198.946044, Mass diff 0 (0.63 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-5H]+, Rule of HR True" +200.96233 30494.0 "Theoretical m/z 200.961694, Mass diff 0.001 (3.16 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-3H]+, Rule of HR True" +212.00275 22753.0 "Theoretical m/z 212.00338, Mass diff 0 (0 ppm), Formula C10H8Cl2N" +213.9933 128858.0 "Theoretical m/z 213.993326, Mass diff 0 (0.12 ppm), SMILES ClC=1C=C(Cl)C(=CC1N)NN=CC, Annotation [C8H9Cl2N3-3H]+, Rule of HR True" +218.9523 26640.0 "Theoretical m/z 218.952821, Mass diff 0 (0 ppm), Formula C7H2Cl2FN2O" +221.02235 12118.0 "Theoretical m/z 221.023013, Mass diff 0 (0 ppm), Formula C9H6ClN4O" +222.03113 12834.0 "Theoretical m/z 222.031494, Mass diff 0 (0 ppm), Formula C9H5FN3O3" +223.03876 132014.0 "Theoretical m/z 223.039806, Mass diff 0 (0 ppm), Formula C6H9ClFN4O2" +226.96516 14865.0 "Theoretical m/z 226.965973, Mass diff 0 (0 ppm), Formula C8HClFN2O3" +232.00861 308335.0 "Theoretical m/z 232.008921, Mass diff 0 (0 ppm), Formula C8H5ClF2N3O" +245.96388 122236.0 "Theoretical m/z 245.964863, Mass diff 0 (0 ppm), Formula C5H4Cl2F2N3O2" +246.97118 31675.0 "Theoretical m/z 246.972201, Mass diff 0 (0 ppm), Formula C8H2ClF2N2O3" +256.99966 41655.0 "Theoretical m/z 256.999134, Mass diff 0.001 (2.05 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O-H]+, Rule of HR True" +258.00772 138182.0 "Theoretical m/z 258.006959, Mass diff 0.001 (2.95 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O]+, Rule of HR False" +271.01935 68960.0 "Theoretical m/z 271.019281, Mass diff 0 (0.26 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-3H]+, Rule of HR True" +272.02798 110904.0 +273.035 1123625.0 "Theoretical m/z 273.034931, Mass diff 0 (0.25 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-H]+, Rule of HR True" +274.04276 16257.0 +279.98544 298347.0 "Theoretical m/z 279.98506, Mass diff 0 (1.36 ppm), SMILES O=C1N(N=CN1C(F)F)C2=CC=C(Cl)C=C2Cl, Annotation [C9H5Cl2F2N3O+H]+, Rule of HR True" +286.99054 64325.0 "Theoretical m/z 286.989709, Mass diff 0.001 (2.89 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-3H]+, Rule of HR True" +287.99789 19349.0 "Theoretical m/z 287.997534, Mass diff 0 (1.24 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-2H]+, Rule of HR False" +289.03033 15241.0 "Theoretical m/z 289.030385, Mass diff 0 (0 ppm), Formula C10H8ClF2N4O2" +306.99692 72556.0 "Theoretical m/z 306.99596, Mass diff 0.001 (3.13 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H8Cl2F2N4O-H]+, Rule of HR True" +308.00412 68794.0 +336.99271 19232.0 "Theoretical m/z 336.992353, Mass diff 0 (1.06 ppm), SMILES O=C1NC(=NN1C2=CC(NS(=O)(=O)C)=C(Cl)C=C2Cl)C, Annotation [C10H10Cl2N4O3S+H]+, Rule of HR True" + +SCANNUMBER: 2407 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C10H19N5S +INCHIKEY: IROINLKCQGIITA-UHFFFAOYSA-N +SMILES: CCN=c1nc([nH]c(n1)SC)NC(C)(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Terbutryn +RETENTION_TIME: 4.990861 +PRECURSOR_MZ: 242.1439 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 15 +85.05116 4457818.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" +91.03273 8009682.0 "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True" +96.05572 6069758.0 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True" +102.03746 367626.0 "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS" +110.04619 4165152.0 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" +110.0716 444450.0 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3" +113.0825 1093208.0 "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True" +116.0279 11189147.0 "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CN=C(SC)N, Annotation [C3H7N3S-H]+, Rule of HR True" +138.07761 4951850.0 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True" +144.05917 3781341.0 "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N(C=NCC)=C(SC)N, Annotation [C5H11N3S-H]+, Rule of HR True" +158.04646 408855.0 "Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5" +158.04967 34215304.0 "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N1)N, Annotation [C4H7N5S+H]+, Rule of HR True" +173.50693 425480.0 +186.08095 16656961.0 "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=1C(N=C(N)NC1SC)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True" +200.09659 2036050.0 "Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(S)NC(=N1)NC(C)(C)C, Annotation [C7H13N5S+H]+, Rule of HR True" + +SCANNUMBER: 1232 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C10H7N3S +INCHIKEY: WJCNZQLZVWNLKY-UHFFFAOYSA-N +SMILES: c1scc(n1)c1nc2c([nH]1)cccc2 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Thiabendazole +RETENTION_TIME: 2.44406 +PRECURSOR_MZ: 202.0437 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 7 +92.0498 482307.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +131.06062 3699935.0 "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True" +143.06068 408061.0 "Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True" +158.07153 301732.0 "Theoretical m/z 158.071277, Mass diff 0 (1.6 ppm), SMILES N(=C)CC1=NC=2C=CC=CC2N1, Annotation [C9H9N3-H]+, Rule of HR True" +170.07179 139529.0 "Theoretical m/z 170.071277, Mass diff 0.001 (3.01 ppm), SMILES N(=C)C(=C)C1=NC=2C=CC=CC2N1, Annotation [C10H9N3-H]+, Rule of HR True" +175.03255 9873992.0 "Theoretical m/z 175.032444, Mass diff 0 (0.61 ppm), SMILES SC=CC1=NC=2C=CC=CC2N1, Annotation [C9H8N2S-H]+, Rule of HR True" +202.04396 3731232.0 "Theoretical m/z 202.043348, Mass diff 0.001 (3.03 ppm), SMILES N1=CSC=C1C2=NC3=CC=CC=C3N2, Annotation [C10H7N3S+H]+, Rule of HR True" + +SCANNUMBER: 1685 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C10H9N4ClS +INCHIKEY: HOKKPVIRMVDYPB-UHFFFAOYSA-N +SMILES: N#CN=C1SCCN1Cc1ccc(nc1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Thiacloprid +RETENTION_TIME: 4.159843 +PRECURSOR_MZ: 253.0315 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 6 +90.03403 1177314.0 "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-3H]+, Rule of HR True" +91.04182 256154.0 "Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-2H]+, Rule of HR False" +98.99973 1052050.0 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +108.0446 146293.0 +126.01085 11655971.0 "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True" +144.02113 633179.0 + +SCANNUMBER: 1108 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C8H10N5O3ClS +INCHIKEY: NWWZPOKUUAIXIW-UHFFFAOYSA-N +SMILES: CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Thiamethoxam +RETENTION_TIME: 2.35524 +PRECURSOR_MZ: 292.0273 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 10 +131.96729 856494.0 "Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True" +174.9729 61417.0 "Theoretical m/z 174.972741, Mass diff 0 (0.91 ppm), SMILES ClC1=NC=C(S1)CNCO, Annotation [C5H7ClN2OS-3H]+, Rule of HR True" +180.04681 65222.0 +181.0547 129376.0 "Theoretical m/z 181.054792, Mass diff 0 (0 ppm), Formula C7H9N4S" +210.05699 499700.0 +211.06477 3262623.0 "Theoretical m/z 211.064808, Mass diff 0 (0.18 ppm), SMILES N=C1N(C)COCN1CC=2SC=NC2, Annotation [C8H12N4OS-H]+, Rule of HR True" +245.02655 33196.0 "Theoretical m/z 245.025837, Mass diff 0.001 (2.91 ppm), SMILES ClC1=NC=C(S1)CN2C(=N)N(C)COC2, Annotation [C8H11ClN4OS-H]+, Rule of HR True" +246.0343 359117.0 +248.02554 112237.0 "Theoretical m/z 248.02605, Mass diff 0 (0 ppm), Formula C8H11ClN3O2S" +292.02722 584625.0 "Theoretical m/z 292.026564, Mass diff 0.001 (2.25 ppm), SMILES O=N(=O)N=C1N(C)COCN1CC=2SC(Cl)=NC2, Annotation [C8H10ClN5O3S+H]+, Rule of HR True" + +SCANNUMBER: 2638 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C9H7N3S +INCHIKEY: DQJCHOQLCLEDLL-UHFFFAOYSA-N +SMILES: Cc1cccc2c1n1cnnc1s2 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Tricyclazole +RETENTION_TIME: 5.514598 +PRECURSOR_MZ: 190.0439 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 10 +92.0498 1103195.0 "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N" +109.01101 3220386.0 "Theoretical m/z 109.010646, Mass diff 0 (3.33 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True" +119.06059 619856.0 "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2" +127.02138 192273.0 +129.04501 178061.0 "Theoretical m/z 129.044723, Mass diff 0 (2.23 ppm), SMILES N=CNC=1C=CC=CC1C, Annotation [C8H10N2-5H]+, Rule of HR True" +130.04021 316945.0 "Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3" +136.02161 16492967.0 "Theoretical m/z 136.021549, Mass diff 0 (0.45 ppm), SMILES S1C=2C=CC=CC2NC1, Annotation [C7H7NS-H]+, Rule of HR True" +137.01691 212259.0 "Theoretical m/z 137.017344, Mass diff 0 (0 ppm), Formula C6H5N2S" +163.03258 14491751.0 "Theoretical m/z 163.032444, Mass diff 0 (0.84 ppm), SMILES N=C1SC2=CC=CC(=C2N1)C, Annotation [C8H8N2S-H]+, Rule of HR True" +190.04391 4390148.0 "Theoretical m/z 190.043348, Mass diff 0.001 (2.96 ppm), SMILES N=1N=C2SC3=CC=CC(=C3N2C1)C, Annotation [C9H7N3S+H]+, Rule of HR True" + +SCANNUMBER: 2801 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C17H12N2OCl2 +INCHIKEY: NHOWDZOIZKMVAI-KRWDZBQOSA-N +SMILES: Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Fenarimol +RETENTION_TIME: 6.876775 +PRECURSOR_MZ: 331.0412 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 60 +129.01041 62692.0 "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO" +138.99483 4713270.0 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True" +139.00581 348352.0 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" +140.02657 87193.0 "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN" +149.01559 101793.0 "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True" +156.06877 160067.0 "Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2" +157.07619 145321.0 "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2" +160.97346 447898.0 +161.97681 363570.0 +164.0265 120667.0 "Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True" +165.07053 109460.0 "Theoretical m/z 165.070425, Mass diff -0.001 (0 ppm), Formula C13H9" +178.07843 118150.0 "Theoretical m/z 178.07825, Mass diff -0.001 (0 ppm), Formula C14H10" +183.0555 74353.0 "Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True" +184.06332 56066.0 +185.07138 63091.0 "Theoretical m/z 185.070942, Mass diff 0 (2.37 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-H]+, Rule of HR True" +189.07033 2498508.0 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9" +192.02161 92048.0 "Theoretical m/z 192.021066, Mass diff 0.001 (2.83 ppm), SMILES ClC=1C=CC=CC1C(O)C(=C)C=N, Annotation [C10H10ClNO-3H]+, Rule of HR True" +192.04518 47251.0 "Theoretical m/z 192.044882, Mass diff 0 (1.55 ppm), SMILES ClC=1C=CC=CC1CCC=NC=N, Annotation [C10H11ClN2-2H]+, Rule of HR False" +199.0313 150848.0 "Theoretical m/z 199.030908, Mass diff 0 (1.97 ppm), SMILES ClC=1C=CC=CC1CC=2C=CC=CC2, Annotation [C13H11Cl-3H]+, Rule of HR True" +200.03886 96007.0 +203.07297 92058.0 +204.08092 678200.0 "Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N" +205.06487 253030.0 "Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O" +205.08929 197254.0 +206.07339 64967.0 "Theoretical m/z 206.073652, Mass diff 0 (0 ppm), Formula C12H13ClN" +212.03918 81877.0 +216.08105 187436.0 "Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N" +217.06558 157687.0 "Theoretical m/z 217.06534, Mass diff -0.001 (0 ppm), Formula C16H9O" +219.0323 135275.0 "Theoretical m/z 219.031971, Mass diff 0 (1.5 ppm), SMILES ClC=1C=CC=CC1C(O)C=2C=NC=NC2, Annotation [C11H9ClN2O-H]+, Rule of HR True" +220.0406 48463.0 +223.03162 1274143.0 "Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True" +224.03886 340107.0 +225.04663 54849.0 "Theoretical m/z 225.046548, Mass diff 0 (0.36 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-3H]+, Rule of HR True" +231.0923 53552.0 "Theoretical m/z 231.092223, Mass diff -0.001 (0 ppm), Formula C16H11N2" +232.07594 380360.0 "Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO" +232.09967 52199.0 +232.99239 244669.0 "Theoretical m/z 232.991937, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-3H]+, Rule of HR True" +233.08405 997290.0 +235.00783 124586.0 "Theoretical m/z 235.007587, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True" +238.04195 729158.0 "Theoretical m/z 238.041808, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-5H]+, Rule of HR True" +240.05751 690775.0 "Theoretical m/z 240.057458, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-3H]+, Rule of HR True" +241.04176 517674.0 "Theoretical m/z 241.041467, Mass diff 0 (1.22 ppm), SMILES ClC=1C=CC=CC1C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13ClO-3H]+, Rule of HR True" +241.06586 115853.0 +242.08463 143951.0 +243.09258 198185.0 "Theoretical m/z 243.091668, Mass diff 0.001 (3.75 ppm), SMILES N=1C=NC=C(C1)C(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2-3H]+, Rule of HR True" +250.04214 378960.0 "Theoretical m/z 250.041808, Mass diff 0 (1.33 ppm), SMILES ClC=1C=CC=CC1C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClN-5H]+, Rule of HR True" +251.0031 434485.0 "Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10Cl2O-H]+, Rule of HR True" +251.02657 76166.0 "Theoretical m/z 251.026368, Mass diff -0.001 (0 ppm), Formula C16H8ClO" +251.05006 585923.0 +252.03401 1565574.0 "Theoretical m/z 252.033647, Mass diff 0 (1.44 ppm), SMILES ClC=1C=CC=CC1C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15ClO-6H]+, Rule of HR False" +259.00827 2379846.0 "Theoretical m/z 259.007593, Mass diff 0.001 (2.62 ppm), SMILES ClC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12Cl2-3H]+, Rule of HR True" +259.08661 47950.0 "Theoretical m/z 259.086603, Mass diff 0 (0.03 ppm), SMILES OC(C=1C=NC=NC1)(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2O-3H]+, Rule of HR True" +266.03717 318342.0 "Theoretical m/z 266.036712, Mass diff 0 (1.72 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-5H]+, Rule of HR True" +267.04504 216878.0 "Theoretical m/z 267.044537, Mass diff 0 (1.88 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-4H]+, Rule of HR False" +267.06848 215642.0 "Theoretical m/z 267.068353, Mass diff 0 (0.48 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15ClN2-3H]+, Rule of HR True" +268.05276 3869425.0 "Theoretical m/z 268.052362, Mass diff 0 (1.49 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-3H]+, Rule of HR True" +276.03445 91579.0 "Theoretical m/z 276.034137, Mass diff 0 (1.13 ppm), SMILES ClC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13Cl2N-H]+, Rule of HR True" +277.0527 143152.0 "Theoretical m/z 277.052698, Mass diff 0 (0.01 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-3H]+, Rule of HR True" +278.06161 515869.0 +279.06857 114232.0 "Theoretical m/z 279.068348, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-H]+, Rule of HR True" + +SCANNUMBER: 3202 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C19H17N4Cl +INCHIKEY: RQDJADAKIFFEKQ-IBGZPJMESA-N +SMILES: N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Fenbuconazole +RETENTION_TIME: 7.045859 +PRECURSOR_MZ: 337.1223 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 9 +89.03882 491858.0 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" +91.05441 1708709.0 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +103.05439 763259.0 "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True" +125.01532 31583906.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" +128.062 614101.0 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.07021 1018109.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +139.0309 716816.0 "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True" +155.06064 335216.0 "Theoretical m/z 155.060378, Mass diff 0 (1.69 ppm), SMILES N#CC(C=1C=CC=CC1)(C)CN, Annotation [C10H12N2-5H]+, Rule of HR True" +163.0309 736285.0 "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl" + +SCANNUMBER: 3422 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C16H8N5OCl2F +INCHIKEY: IJJVMEJXYNJXOJ-UHFFFAOYSA-N +SMILES: Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Fluquinconazole +RETENTION_TIME: 7.093534 +PRECURSOR_MZ: 376.0173 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 22 +108.02471 848273.0 "Theoretical m/z 108.0244, Mass diff 0 (2.87 ppm), SMILES FC1=CC=C(N)C=C1, Annotation [C6H6FN-3H]+, Rule of HR True" +123.99523 983397.0 "Theoretical m/z 123.994851, Mass diff 0 (3.05 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True" +126.03514 85852.0 "Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO" +158.97679 294325.0 "Theoretical m/z 158.976831, Mass diff -0.001 (0 ppm), Formula C7H5Cl2" +163.03033 1264696.0 "Theoretical m/z 163.030216, Mass diff 0 (0.7 ppm), SMILES O=C1NC=NC=2C=CC(F)=CC12, Annotation [C8H5FN2O-H]+, Rule of HR True" +181.04097 120423.0 "Theoretical m/z 181.040188, Mass diff -0.001 (0 ppm), Formula C11H5N2O" +195.05714 105799.0 +243.01224 134077.0 "Theoretical m/z 243.012529, Mass diff 0 (0 ppm), Formula C13H5ClFN2" +244.01985 783328.0 "Theoretical m/z 244.019867, Mass diff -0.001 (0 ppm), Formula C16H3FNO" +251.97818 94741.0 "Theoretical m/z 251.978308, Mass diff 0 (0 ppm), Formula C12H5Cl2FN" +272.01474 3792436.0 "Theoretical m/z 272.014716, Mass diff 0 (0.09 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3, Annotation [C14H8ClFN2O-2H]+, Rule of HR False" +278.98978 1325774.0 "Theoretical m/z 278.988672, Mass diff 0.001 (3.97 ppm), SMILES FC1=CC=C(N=CNC2=CC=C(Cl)C=C2Cl)C=C1, Annotation [C13H9Cl2FN2-3H]+, Rule of HR True" +279.97287 100928.0 "Theoretical m/z 279.97268, Mass diff 0 (0.68 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1Cl)C=2C=CC=C(F)C2, Annotation [C13H8Cl2FNO-3H]+, Rule of HR True" +287.02576 171499.0 +306.98392 7738432.0 "Theoretical m/z 306.98357, Mass diff 0 (1.14 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3Cl, Annotation [C14H7Cl2FN2O-H]+, Rule of HR True" +313.02911 148350.0 "Theoretical m/z 313.02868, Mass diff 0 (1.37 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3, Annotation [C15H10ClFN4O-3H]+, Rule of HR True" +314.03632 96754.0 +324.99539 291864.0 +331.97888 91552.0 "Theoretical m/z 331.978825, Mass diff 0 (0.16 ppm), SMILES O=C(C=1C=CC=C(F)C1)N(C2=CC=C(Cl)C=C2Cl)CNC=N, Annotation [C15H12Cl2FN3O-7H]+, Rule of HR True" +339.01056 449848.0 +349.00613 731296.0 "Theoretical m/z 349.005359, Mass diff 0.001 (2.21 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3Cl, Annotation [C15H9Cl2FN4O-H]+, Rule of HR True" +349.98984 271485.0 + +SCANNUMBER: 1408 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C16H13N3OF2 +INCHIKEY: JWUCHKBSVLQQCO-INIZCTEOSA-N +SMILES: Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Flutriafol +RETENTION_TIME: 5.240544 +PRECURSOR_MZ: 302.1111 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 11 +109.04492 5549990.0 "Theoretical m/z 109.044803, Mass diff 0 (1.07 ppm), SMILES FC=1C=CC=CC1C, Annotation [C7H7F-H]+, Rule of HR True" +113.03991 603136.0 "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO" +123.02199 197823.0 +123.02419 14667272.0 "Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC=1C=CC=CC1CO, Annotation [C7H7FO-3H]+, Rule of HR True" +123.03517 2231147.0 +137.03973 187845.0 "Theoretical m/z 137.039728, Mass diff 0 (0.02 ppm), SMILES FC=1C=CC=CC1C(O)C, Annotation [C8H9FO-3H]+, Rule of HR True" +165.06996 216662.0 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +194.05283 196543.0 "Theoretical m/z 194.052629, Mass diff 0 (1.03 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-6H]+, Rule of HR False" +195.06081 577107.0 "Theoretical m/z 195.060454, Mass diff 0 (1.82 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-5H]+, Rule of HR True" +214.05884 311976.0 +215.0668 353163.0 "Theoretical m/z 215.06669, Mass diff 0 (0.51 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2F)C, Annotation [C14H12F2-3H]+, Rule of HR True" + +SCANNUMBER: 1202 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C11H8N2O +INCHIKEY: UYJUZNLFJAWNEZ-UHFFFAOYSA-N +SMILES: c1coc(c1)c1nc2c([nH]1)cccc2 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Fuberidazole +RETENTION_TIME: 2.456748 +PRECURSOR_MZ: 185.0715 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 15 +92.0498 2714348.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +103.05439 924742.0 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +118.05279 1356359.0 "Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2]+, Rule of HR False" +119.06059 1561269.0 "Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2+H]+, Rule of HR True" +128.04956 416024.0 "Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True" +129.04501 934098.0 "Theoretical m/z 129.044717, Mass diff 0 (2.27 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-3H]+, Rule of HR True" +129.05762 1711080.0 "Theoretical m/z 129.057303, Mass diff 0 (2.46 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-2H]+, Rule of HR False" +130.06528 5627980.0 "Theoretical m/z 130.065128, Mass diff 0 (1.17 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-H]+, Rule of HR True" +131.06062 2006719.0 "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True" +142.05298 1703655.0 +143.06068 769483.0 "Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True" +155.06064 2222038.0 "Theoretical m/z 155.060373, Mass diff 0 (1.72 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-3H]+, Rule of HR True" +156.06877 35950644.0 "Theoretical m/z 156.068198, Mass diff 0.001 (3.67 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-2H]+, Rule of HR False" +157.07619 39653584.0 "Theoretical m/z 157.076023, Mass diff 0 (1.06 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-H]+, Rule of HR True" +185.0714 6790632.0 "Theoretical m/z 185.070936, Mass diff 0 (2.51 ppm), SMILES N=1C=2C=CC=CC2NC1C=3OC=CC3, Annotation [C11H8N2O+H]+, Rule of HR True" + +SCANNUMBER: 1619 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C15H18N3OCl +INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N +SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Cyproconazole_1 +RETENTION_TIME: 6.138374 +PRECURSOR_MZ: 292.122 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 4 +89.03882 111896.0 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +125.01532 6537308.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" +138.99483 329090.0 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True" +139.00581 166501.0 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" + +SCANNUMBER: 1786 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C15H18N3OCl +INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N +SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Cyproconazole_2 +RETENTION_TIME: 6.36811 +PRECURSOR_MZ: 292.1225 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 4 +89.03882 144933.0 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +125.01532 8553550.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" +138.99483 403028.0 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True" +139.00581 198856.0 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" + +SCANNUMBER: 2657 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C15H19N3OCl2 +INCHIKEY: URDNHJIVMYZFRT-UHFFFAOYSA-N +SMILES: Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Diclobutrazol +RETENTION_TIME: 6.830443 +PRECURSOR_MZ: 328.0983 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 11 +122.99965 485826.0 "Theoretical m/z 122.999605, Mass diff 0 (0.37 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True" +125.01532 529574.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True" +137.01562 496542.0 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" +158.97626 45675696.0 "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" +164.03891 599051.0 +172.9556 1689517.0 "Theoretical m/z 172.956095, Mass diff 0 (0 ppm), Formula C7H3Cl2O" +172.99223 1044544.0 "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True" +174.97104 486149.0 "Theoretical m/z 174.971745, Mass diff 0 (0 ppm), Formula C7H5Cl2O" +186.97108 498843.0 "Theoretical m/z 186.971745, Mass diff 0 (0 ppm), Formula C8H5Cl2O" +190.96622 746907.0 +199.00793 579087.0 "Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2" + +SCANNUMBER: 4342 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C19H17N3O3Cl2 +INCHIKEY: BQYJATMQXGBDHF-UHFFFAOYSA-N +SMILES: CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Difenoconazole +RETENTION_TIME: 7.351549 +PRECURSOR_MZ: 406.0727 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 13 +129.07021 341601.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +139.00626 338485.0 "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2" +141.01048 334473.0 "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO" +152.06247 924840.0 +153.07042 500230.0 "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9" +181.06517 598188.0 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" +187.03149 1315167.0 "Theoretical m/z 187.031453, Mass diff -0.001 (0 ppm), Formula C12H8Cl" +188.03915 3752594.0 +215.02702 454036.0 "Theoretical m/z 215.026368, Mass diff -0.001 (0 ppm), Formula C13H8ClO" +216.03418 363614.0 "Theoretical m/z 216.03468, Mass diff 0 (0 ppm), Formula C10H12Cl2N" +223.00838 2665156.0 "Theoretical m/z 223.008131, Mass diff -0.001 (0 ppm), Formula C12H9Cl2" +251.0031 32513990.0 "Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)C)C=C1, Annotation [C13H10Cl2O-H]+, Rule of HR True" +264.98291 3756956.0 "Theoretical m/z 264.981775, Mass diff 0.001 (4.28 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)CO)C=C1, Annotation [C13H10Cl2O2-3H]+, Rule of HR True" + +SCANNUMBER: 3119 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C15H17N3OCl2 +INCHIKEY: FBOUIAKEJMZPQG-CQSZACIVSA-N +SMILES: Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Diniconazole +RETENTION_TIME: 6.999194 +PRECURSOR_MZ: 326.0832 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 52 +87.0807 115189.0 "Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True" +110.0716 52760.0 "Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=1C=NN(C1)C(=C)C, Annotation [C5H7N3+H]+, Rule of HR True" +123.00002 65949.0 "Theoretical m/z 122.999605, Mass diff 0 (3.38 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True" +136.00755 116731.0 +137.01562 125799.0 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" +141.07028 87788.0 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +143.08594 53581.0 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" +145.0649 52799.0 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" +148.08749 54447.0 "Theoretical m/z 148.086923, Mass diff 0.001 (3.83 ppm), SMILES N=1C=NN(C1)C(=C)CC(C)C, Annotation [C8H13N3-3H]+, Rule of HR True" +150.02344 61653.0 +153.07042 57255.0 "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9" +154.07816 75541.0 +158.97679 4013011.0 "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" +162.0233 223821.0 +164.03891 43958.0 +165.01022 141964.0 "Theoretical m/z 165.010717, Mass diff 0 (0 ppm), Formula C9H6ClO" +166.0183 79777.0 "Theoretical m/z 166.01903, Mass diff 0 (0 ppm), Formula C6H10Cl2N" +169.10155 324107.0 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13" +170.97658 348553.0 "Theoretical m/z 170.976276, Mass diff 0 (1.78 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2-H]+, Rule of HR True" +172.95621 929271.0 "Theoretical m/z 172.956095, Mass diff -0.001 (0 ppm), Formula C7H3Cl2O" +172.96719 160833.0 "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2" +172.99223 196389.0 "Theoretical m/z 172.991926, Mass diff 0 (1.76 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2+H]+, Rule of HR True" +175.0313 83110.0 "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl" +176.03931 389366.0 +179.02609 125863.0 "Theoretical m/z 179.026368, Mass diff 0 (0 ppm), Formula C10H8ClO" +180.03384 98155.0 "Theoretical m/z 180.03468, Mass diff 0 (0 ppm), Formula C7H12Cl2N" +182.07175 55824.0 "Theoretical m/z 182.071822, Mass diff 0 (0 ppm), Formula C11H8N3" +182.97643 126111.0 "Theoretical m/z 182.976281, Mass diff 0 (0.81 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-3H]+, Rule of HR True" +184.99236 46623.0 "Theoretical m/z 184.991932, Mass diff 0 (2.32 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-H]+, Rule of HR True" +185.98766 43685.0 "Theoretical m/z 185.987186, Mass diff 0 (2.55 ppm), SMILES ClC1=CC=C(C=CN)C(Cl)=C1, Annotation [C8H7Cl2N-H]+, Rule of HR True" +189.0215 81465.0 "Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2" +189.04662 463062.0 "Theoretical m/z 189.047103, Mass diff 0 (0 ppm), Formula C12H10Cl" +190.02985 105876.0 "Theoretical m/z 190.029289, Mass diff -0.001 (0 ppm), Formula C13H4NO" +191.02502 124599.0 "Theoretical m/z 191.024538, Mass diff -0.001 (0 ppm), Formula C12H3N2O" +193.04185 237565.0 "Theoretical m/z 193.042018, Mass diff 0 (0 ppm), Formula C11H10ClO" +196.99208 133380.0 "Theoretical m/z 196.992481, Mass diff 0 (0 ppm), Formula C10H7Cl2" +203.03725 47288.0 "Theoretical m/z 203.037601, Mass diff 0 (0 ppm), Formula C11H8ClN2" +203.06287 40626.0 "Theoretical m/z 203.062209, Mass diff 0.001 (3.25 ppm), SMILES ClC=1C=CC=CC1C=CCC(C)(C)C, Annotation [C13H17Cl-5H]+, Rule of HR True" +204.07076 337511.0 +205.01678 42726.0 "Theoretical m/z 205.016865, Mass diff 0 (0 ppm), Formula C10H6ClN2O" +207.0574 131489.0 "Theoretical m/z 207.057668, Mass diff 0 (0 ppm), Formula C12H12ClO" +209.9998 62865.0 +216.03247 187324.0 "Theoretical m/z 216.032297, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-3H]+, Rule of HR True" +217.0407 287524.0 "Theoretical m/z 217.040122, Mass diff 0.001 (2.67 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-2H]+, Rule of HR False" +224.01547 69804.0 +230.04839 54464.0 "Theoretical m/z 230.0485, Mass diff 0 (0 ppm), Formula C12H9ClN3" +234.04297 67828.0 "Theoretical m/z 234.042865, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)CO, Annotation [C11H10ClN3O-H]+, Rule of HR True" +240.0096 86885.0 "Theoretical m/z 240.008985, Mass diff 0.001 (2.56 ppm), SMILES ClC1=CC=C(C=CN2N=CN=C2)C(Cl)=C1, Annotation [C10H7Cl2N3+H]+, Rule of HR True" +252.00932 126391.0 "Theoretical m/z 252.008976, Mass diff 0 (1.37 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)C)C(Cl)=C1, Annotation [C11H9Cl2N3-H]+, Rule of HR True" +264.0097 43206.0 "Theoretical m/z 264.009528, Mass diff -0.001 (0 ppm), Formula C12H8Cl2N3" +270.01987 48934.0 "Theoretical m/z 270.019545, Mass diff 0 (1.21 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CO)C(Cl)=C1, Annotation [C11H9Cl2N3O+H]+, Rule of HR True" +278.02554 102202.0 "Theoretical m/z 278.024621, Mass diff 0.001 (3.3 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CCC)C(Cl)=C1, Annotation [C13H13Cl2N3-3H]+, Rule of HR True" + +SCANNUMBER: 3124 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C17H13N3OClF +INCHIKEY: ZMYFCFLJBGAQRS-IAGOWNOFSA-N +SMILES: Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Epoxiconazole +RETENTION_TIME: 6.999194 +PRECURSOR_MZ: 330.0806 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 12 +91.05464 783917.0 "Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +101.03878 454726.0 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" +113.01572 623551.0 "Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True" +113.04023 604178.0 "Theoretical m/z 113.040268, Mass diff -0.001 (0 ppm), Formula C6H6FO" +119.04978 1591248.0 "Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O" +121.04307 362239.0 +121.04521 27069946.0 "Theoretical m/z 121.044809, Mass diff 0 (3.32 ppm), SMILES FC1=CC=C(C=C1)CC, Annotation [C8H9F-3H]+, Rule of HR True" +123.02455 5942544.0 "Theoretical m/z 123.024072, Mass diff 0 (3.89 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True" +123.03517 2030362.0 +129.04501 7068444.0 "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2" +138.99483 468356.0 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True" +141.01048 1219612.0 "Theoretical m/z 141.010166, Mass diff 0 (2.23 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-H]+, Rule of HR True" + +SCANNUMBER: 2581 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H15N3O2Cl2 +INCHIKEY: DWRKFAJEBUWTQM-UHFFFAOYSA-N +SMILES: CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Etaconazole +RETENTION_TIME: 6.802904 +PRECURSOR_MZ: 328.0626 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 10 +122.99965 480348.0 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" +125.01532 599928.0 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" +137.01562 455760.0 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" +158.97626 39434140.0 "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" +164.03891 610435.0 +172.9556 1469728.0 "Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True" +172.99223 970218.0 "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True" +174.97166 597883.0 "Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True" +190.96622 527039.0 "Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True" +199.00793 567443.0 "Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2" + +SCANNUMBER: 1043 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C11H19N3O +INCHIKEY: BBXXLROWFHWFQY-UHFFFAOYSA-N +SMILES: CCCCc1c(O)nc(=NCC)[nH]c1C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Ethirimol +RETENTION_TIME: 2.246086 +PRECURSOR_MZ: 210.1608 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 32 +93.07027 325229.0 "Theoretical m/z 93.069877, Mass diff 0 (4.23 ppm), SMILES C=C(C)CCCC, Annotation [C7H14-5H]+, Rule of HR True" +95.06072 869968.0 "Theoretical m/z 95.060375, Mass diff 0 (3.63 ppm), SMILES N1=CC=C(NC1)C, Annotation [C5H8N2-H]+, Rule of HR True" +95.08585 891568.0 "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True" +96.0446 781962.0 "Theoretical m/z 96.044389, Mass diff 0 (2.2 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-3H]+, Rule of HR True" +97.03999 1008744.0 "Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True" +98.06031 16588468.0 "Theoretical m/z 98.060039, Mass diff 0 (2.76 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-H]+, Rule of HR True" +105.07019 215544.0 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.07314 1858556.0 "Theoretical m/z 107.072949, Mass diff 0 (1.79 ppm), SMILES N=CC(=C)CCCC, Annotation [C7H13N-4H]+, Rule of HR False" +109.0761 345145.0 "Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True" +110.06044 242964.0 "Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES N=C(O)C(=CC)CC, Annotation [C6H11NO-3H]+, Rule of HR True" +110.0716 341679.0 "Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=C1N=CC=C(N1)C, Annotation [C5H7N3+H]+, Rule of HR True" +110.09671 170712.0 "Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True" +111.07922 353713.0 +112.11221 261603.0 "Theoretical m/z 112.112072, Mass diff 0 (1.23 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-H]+, Rule of HR True" +114.06642 269861.0 "Theoretical m/z 114.066188, Mass diff 0 (2.03 ppm), SMILES OC=NC(=NCC)N, Annotation [C4H9N3O-H]+, Rule of HR True" +120.081 391118.0 "Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True" +122.07138 761007.0 "Theoretical m/z 122.07127, Mass diff 0 (0.9 ppm), SMILES N1=CC=C(NC1=NC)C, Annotation [C6H9N3-H]+, Rule of HR True" +122.08405 230087.0 +122.09672 693029.0 "Theoretical m/z 122.096422, Mass diff 0 (2.44 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True" +123.05569 456004.0 "Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=NCNC(=C1C)C, Annotation [C6H10N2O-3H]+, Rule of HR True" +124.06344 347297.0 +138.06627 3057256.0 "Theoretical m/z 138.066181, Mass diff 0 (0.65 ppm), SMILES OC1=NC(=NC)NC(=C1)C, Annotation [C6H9N3O-H]+, Rule of HR True" +139.07446 2046408.0 +140.10709 14705233.0 "Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True" +150.10286 1256237.0 "Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N=C1N=CC(=CN1)CCCC, Annotation [C8H13N3-H]+, Rule of HR True" +152.08211 570565.0 "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True" +165.10242 2897067.0 "Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES N=CN=C(O)C(=CC)CCCC, Annotation [C9H16N2O-3H]+, Rule of HR True" +166.09755 407251.0 "Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES N=C1N=C(O)C(=CN1)CCCC, Annotation [C8H13N3O-H]+, Rule of HR True" +167.10577 1091732.0 +182.12912 2661313.0 "Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True" +193.13402 1554662.0 "Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True" +210.15997 2414378.0 "Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True" + +SCANNUMBER: 2543 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H17N3OCl2 +INCHIKEY: STMIIPIFODONDC-AWEZNQCLSA-N +SMILES: CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Hexaconazole +RETENTION_TIME: 6.793731 +PRECURSOR_MZ: 314.0833 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 16 +115.05463 149487.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +123.00002 104704.0 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" +125.0157 1580755.0 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" +129.01041 156034.0 "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO" +136.00755 162737.0 +139.00626 458884.0 "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2" +146.97656 554008.0 "Theoretical m/z 146.976286, Mass diff 0 (1.87 ppm), SMILES ClC1=CC=CC(Cl)=C1, Annotation [C6H4Cl2+H]+, Rule of HR True" +149.01559 424582.0 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" +150.02344 1003022.0 +153.01047 351412.0 "Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO" +158.97679 7629371.0 "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" +170.97658 545468.0 "Theoretical m/z 170.976281, Mass diff 0 (1.75 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-3H]+, Rule of HR True" +172.99223 112377.0 "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True" +174.97166 740773.0 "Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True" +184.99236 690533.0 "Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True" +188.98734 151249.0 "Theoretical m/z 188.98685, Mass diff 0 (2.59 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-H]+, Rule of HR True" + +SCANNUMBER: 3476 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C18H24N3OCl +INCHIKEY: QTYCMDBMOLSEAM-UHFFFAOYSA-N +SMILES: CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Ipconazole +RETENTION_TIME: 7.112235 +PRECURSOR_MZ: 334.1694 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 18 +89.03882 79221.0 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" +95.08585 152078.0 "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCC(C)C, Annotation [C7H16-5H]+, Rule of HR True" +109.10148 351087.0 "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC(C)C1CCCC1, Annotation [C8H16-3H]+, Rule of HR True" +115.05463 110112.0 "Theoretical m/z 115.054229, Mass diff 0 (3.49 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True" +116.06245 125067.0 "Theoretical m/z 116.062054, Mass diff 0 (3.41 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False" +125.01532 7756546.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" +128.06239 168573.0 "Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False" +130.078 83461.0 +139.03134 219182.0 "Theoretical m/z 139.030903, Mass diff 0 (3.15 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True" +142.07797 176298.0 +149.01559 120448.0 "Theoretical m/z 149.015258, Mass diff 0 (2.23 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-5H]+, Rule of HR True" +151.03107 544953.0 "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True" +155.06064 99629.0 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" +156.09335 164234.0 +163.0309 672001.0 "Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True" +165.04663 173374.0 "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True" +177.04655 269267.0 "Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CCCCC, Annotation [C11H15Cl-5H]+, Rule of HR True" +191.06258 291856.0 "Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)CC2CCCC2, Annotation [C12H15Cl-3H]+, Rule of HR True" + +SCANNUMBER: 3161 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C17H22N3OCl +INCHIKEY: XWPZUHJBOLQNMN-UHFFFAOYSA-N +SMILES: OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Metconazole +RETENTION_TIME: 7.017605 +PRECURSOR_MZ: 320.1538 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 13 +95.08585 468079.0 "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES CC1(C)CCCC1, Annotation [C7H14-3H]+, Rule of HR True" +107.08563 155599.0 "Theoretical m/z 107.085525, Mass diff 0 (0.98 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-5H]+, Rule of HR True" +125.01532 7873925.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" +128.06239 109318.0 "Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False" +139.0309 414801.0 "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True" +141.07028 83342.0 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +142.07797 413140.0 +151.03107 437268.0 "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True" +156.09335 90865.0 +163.0309 398692.0 "Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True" +165.04663 82686.0 "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True" +177.04655 645875.0 "Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC(C)CC, Annotation [C11H15Cl-5H]+, Rule of HR True" +191.06258 194319.0 "Theoretical m/z 191.062209, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CCCCCC, Annotation [C12H17Cl-5H]+, Rule of HR True" + +SCANNUMBER: 1883 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C17H12N2OClF +INCHIKEY: SAPGTCDSBGMXCD-KRWDZBQOSA-N +SMILES: Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Nuarimol +RETENTION_TIME: 6.452959 +PRECURSOR_MZ: 315.0705 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 59 +113.03991 15277.0 "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO" +123.02419 689099.0 "Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True" +123.03554 68936.0 "Theoretical m/z 123.035851, Mass diff 0 (0 ppm), Formula C6H4FN2" +128.04956 14564.0 "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N" +129.01041 14843.0 "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO" +133.0451 22041.0 "Theoretical m/z 133.044809, Mass diff 0 (2.19 ppm), SMILES FC1=CC=C(C=C1)CC=C, Annotation [C9H9F-3H]+, Rule of HR True" +138.99483 1332636.0 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True" +139.00581 94456.0 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" +140.02657 19300.0 "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN" +146.06032 14189.0 "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO" +148.05606 39683.0 "Theoretical m/z 148.055703, Mass diff 0 (2.41 ppm), SMILES FC1=CC=C(C=C1)CCC=N, Annotation [C9H10FN-3H]+, Rule of HR True" +149.01559 14981.0 "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True" +155.06064 19858.0 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" +156.06824 55221.0 "Theoretical m/z 156.068748, Mass diff 0 (0 ppm), Formula C10H8N2" +157.07619 36997.0 "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2" +164.0265 18608.0 "Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True" +175.06673 21221.0 "Theoretical m/z 175.066598, Mass diff 0 (0.75 ppm), SMILES FC1=CC=C(C=C1)CCC=NC=N, Annotation [C10H11FN2-3H]+, Rule of HR True" +176.05058 19072.0 "Theoretical m/z 176.050622, Mass diff 0 (0.24 ppm), SMILES FC1=CC=C(C=C1)C(O)C(=C)C=N, Annotation [C10H10FNO-3H]+, Rule of HR True" +177.06996 49682.0 "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9" +183.0555 30209.0 "Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True" +183.06081 88118.0 "Theoretical m/z 183.060449, Mass diff 0 (1.97 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2, Annotation [C13H11F-3H]+, Rule of HR True" +184.06332 19768.0 +184.06868 59202.0 +196.06854 97299.0 +197.07671 61139.0 "Theoretical m/z 197.076104, Mass diff 0.001 (3.07 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)C, Annotation [C14H13F-3H]+, Rule of HR True" +203.0621 35166.0 "Theoretical m/z 203.061512, Mass diff 0.001 (2.9 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=NC=NC2, Annotation [C11H9FN2O-H]+, Rule of HR True" +204.06998 19803.0 +204.08092 49291.0 "Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N" +205.06487 29754.0 "Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O" +207.06059 882384.0 "Theoretical m/z 207.060454, Mass diff 0 (0.65 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-5H]+, Rule of HR True" +208.0686 634275.0 +209.07669 25592.0 "Theoretical m/z 209.076104, Mass diff 0.001 (2.8 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-3H]+, Rule of HR True" +217.0218 165488.0 "Theoretical m/z 217.021478, Mass diff 0 (1.48 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-3H]+, Rule of HR True" +219.03754 41019.0 "Theoretical m/z 219.037128, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-H]+, Rule of HR True" +222.07198 384808.0 "Theoretical m/z 222.071349, Mass diff 0.001 (2.84 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-5H]+, Rule of HR True" +223.03162 30017.0 "Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True" +223.0799 43854.0 +224.08748 416242.0 "Theoretical m/z 224.086999, Mass diff 0 (2.15 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-3H]+, Rule of HR True" +225.07111 247098.0 "Theoretical m/z 225.071023, Mass diff 0 (0.39 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13FO-3H]+, Rule of HR True" +225.09467 22048.0 +231.03761 14704.0 "Theoretical m/z 231.037134, Mass diff 0 (2.06 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)C, Annotation [C14H12ClF-3H]+, Rule of HR True" +232.07594 99246.0 "Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO" +234.07179 197210.0 "Theoretical m/z 234.071349, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FN-5H]+, Rule of HR True" +235.032 192527.0 "Theoretical m/z 235.032047, Mass diff 0 (0.2 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10ClFO-H]+, Rule of HR True" +235.05521 28642.0 "Theoretical m/z 235.055918, Mass diff 0 (0 ppm), Formula C16H8FO" +235.07939 264307.0 +236.06332 486776.0 "Theoretical m/z 236.063188, Mass diff 0 (0.56 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15FO-6H]+, Rule of HR False" +242.08463 14147.0 +243.03766 1030291.0 "Theoretical m/z 243.037134, Mass diff 0.001 (2.17 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12ClF-3H]+, Rule of HR True" +250.06654 105369.0 "Theoretical m/z 250.066268, Mass diff 0 (1.09 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-5H]+, Rule of HR True" +251.07462 143926.0 "Theoretical m/z 251.074093, Mass diff 0.001 (2.1 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-4H]+, Rule of HR False" +251.0981 73184.0 "Theoretical m/z 251.097909, Mass diff 0 (0.76 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15FN2-3H]+, Rule of HR True" +252.08234 1413294.0 "Theoretical m/z 252.081918, Mass diff 0 (1.67 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-3H]+, Rule of HR True" +260.06421 35847.0 "Theoretical m/z 260.063678, Mass diff 0.001 (2.04 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13ClFN-H]+, Rule of HR True" +261.08243 111553.0 "Theoretical m/z 261.082239, Mass diff 0 (0.73 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-3H]+, Rule of HR True" +262.0907 121243.0 +263.09796 32958.0 "Theoretical m/z 263.097889, Mass diff 0 (0.27 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-H]+, Rule of HR True" +269.04013 16405.0 +270.04846 16960.0 "Theoretical m/z 270.048028, Mass diff 0 (1.6 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2Cl, Annotation [C16H13ClFN-3H]+, Rule of HR True" + +SCANNUMBER: 1764 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C15H20N3OCl +INCHIKEY: RMOGWMIKYWRTKW-UONOGXRCSA-N +SMILES: OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Paclobutrazol +RETENTION_TIME: 6.358851 +PRECURSOR_MZ: 294.1362 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 22 +87.0807 394679.0 "Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True" +89.03882 144548.0 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" +91.05441 100589.0 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +95.04928 72012.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" +102.04659 60868.0 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +103.05439 512214.0 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +113.0154 191248.0 "Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True" +115.0543 61507.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.06211 61856.0 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" +125.01532 6037114.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" +126.01882 85997.0 +127.01254 4019573.0 +129.07021 226797.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +130.078 602958.0 +137.01562 331896.0 "Theoretical m/z 137.015252, Mass diff 0 (2.68 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-3H]+, Rule of HR True" +139.0309 780894.0 "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True" +140.99162 137268.0 +141.00285 65567.0 +141.01048 108664.0 "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO" +151.03107 202825.0 "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True" +165.04663 986782.0 "Theoretical m/z 165.047103, Mass diff 0 (0 ppm), Formula C10H10Cl" +173.50876 86407.0 + +SCANNUMBER: 2459 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C13H15N3Cl2 +INCHIKEY: WKBPZYKAUNRMKP-JTQLQIEISA-N +SMILES: CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Penconazole +RETENTION_TIME: 6.747501 +PRECURSOR_MZ: 284.0724 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 5 +102.04659 746383.0 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +122.99965 1405085.0 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" +137.01562 2859486.0 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" +158.97626 62049868.0 "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" +172.99223 3885430.0 "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True" + +SCANNUMBER: 3131 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C15H17N3O2Cl2 +INCHIKEY: STJLVHWMYQXCPB-UHFFFAOYSA-N +SMILES: CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Propiconazole +RETENTION_TIME: 6.999194 +PRECURSOR_MZ: 342.0777 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 5 +122.99965 303053.0 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" +158.97626 24240670.0 "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" +172.9556 1323126.0 "Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True" +186.97108 391981.0 "Theoretical m/z 186.9712, Mass diff 0 (0.64 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-3H]+, Rule of HR True" +190.96622 431621.0 "Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True" + +SCANNUMBER: 2993 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C16H22N3OCl +INCHIKEY: PXMNMQRDXWABCY-INIZCTEOSA-N +SMILES: Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Tebuconazole +RETENTION_TIME: 6.933391 +PRECURSOR_MZ: 308.1532 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 15 +89.03882 78455.0 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" +103.05439 150981.0 "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True" +115.0543 806550.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.06211 1104744.0 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" +125.01532 7312966.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" +129.07021 192428.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +130.078 394675.0 +133.06488 89665.0 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" +137.01562 81241.0 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" +139.0309 552019.0 "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True" +143.06068 143813.0 "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2" +144.09352 109186.0 "Theoretical m/z 144.0939, Mass diff 0 (0 ppm), Formula C11H12" +151.03107 2225088.0 "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True" +165.04663 474739.0 "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True" +179.0621 93619.0 "Theoretical m/z 179.062753, Mass diff 0 (0 ppm), Formula C11H12Cl" + +SCANNUMBER: 1845 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C13H11N3OCl2F4 +INCHIKEY: LQDARGUHUSPFNL-QMMMGPOBSA-N +SMILES: Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Tetraconazole +RETENTION_TIME: 6.434036 +PRECURSOR_MZ: 372.0302 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 6 +115.05463 210733.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +149.01559 493803.0 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" +150.02344 1143618.0 "Theoretical m/z 150.023428, Mass diff -0.001 (0 ppm), Formula C4H6ClFN3" +158.97679 15780315.0 "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" +176.96693 301907.0 "Theoretical m/z 176.967409, Mass diff 0 (0 ppm), Formula C7H4Cl2F" +184.99236 249943.0 "Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True" + +SCANNUMBER: 2640 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C15H15N3OClF3 +INCHIKEY: HSMVPDGQOIQYSR-UHFFFAOYSA-N +SMILES: CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Triflumizole +RETENTION_TIME: 6.821252 +PRECURSOR_MZ: 346.094 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 2 +278.05542 29552484.0 "Theoretical m/z 278.055408, Mass diff 0 (0.04 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=CCOCCC, Annotation [C12H13ClF3NO-H]+, Rule of HR True" +346.09351 955540.0 "Theoretical m/z 346.092848, Mass diff 0.001 (1.91 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=C(N2C=NC=C2)COCCC, Annotation [C15H15ClF3N3O+H]+, Rule of HR True" + +SCANNUMBER: 2549 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C17H20N3OCl +INCHIKEY: PPDBOQMNKNNODG-QGZVFWFLSA-N +SMILES: OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Triticonazole +RETENTION_TIME: 6.793731 +PRECURSOR_MZ: 318.1369 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 59 +89.03882 57349.0 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" +91.05464 43853.0 "Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +95.04953 68354.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" +95.08585 78735.0 "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCC(C)(C)CC, Annotation [C7H16-5H]+, Rule of HR True" +105.04505 52373.0 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" +105.07019 44975.0 "Theoretical m/z 105.069876, Mass diff 0 (2.99 ppm), SMILES C=CC=1C=CC=CC1, Annotation [C8H8+H]+, Rule of HR True" +109.06509 75668.0 "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O" +109.10148 51915.0 "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-3H]+, Rule of HR True" +113.01572 53023.0 "Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True" +115.05463 68376.0 "Theoretical m/z 115.054223, Mass diff 0 (3.53 ppm), SMILES C=1C=CC(=CC1)C=CC, Annotation [C9H10-3H]+, Rule of HR True" +123.0806 45319.0 "Theoretical m/z 123.080438, Mass diff 0 (1.32 ppm), SMILES OC1C(=C)CCC1(C)C, Annotation [C8H14O-3H]+, Rule of HR True" +124.08866 67815.0 "Theoretical m/z 124.088268, Mass diff 0 (3.16 ppm), SMILES OC1(C)CCCC1(C)C, Annotation [C8H16O-4H]+, Rule of HR False" +125.0157 4347652.0 "Theoretical m/z 125.015255, Mass diff 0 (3.56 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" +127.01254 310325.0 +128.06239 303332.0 "Theoretical m/z 128.062054, Mass diff 0 (2.62 ppm), SMILES C=1C=CC(=CC1)C=CCC, Annotation [C10H12-4H]+, Rule of HR False" +130.078 46406.0 +138.99483 44710.0 "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO" +139.03134 105057.0 "Theoretical m/z 139.030897, Mass diff 0 (3.19 ppm), SMILES ClC1=CC=C(C=C)C=C1, Annotation [C8H7Cl+H]+, Rule of HR True" +141.0033 76537.0 +141.01048 71845.0 "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO" +141.07028 162099.0 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +142.07797 64263.0 +145.0649 84426.0 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" +149.01559 164192.0 "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-3H]+, Rule of HR True" +150.97079 108504.0 +151.01263 78052.0 +151.03107 81877.0 "Theoretical m/z 151.030903, Mass diff 0 (1.11 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-H]+, Rule of HR True" +152.0202 168874.0 +152.06247 59642.0 +153.06992 138585.0 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.07816 168480.0 +155.00728 52088.0 +155.06064 174636.0 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" +155.07307 63253.0 "Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N" +155.08603 105852.0 "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11" +156.09389 497246.0 +160.97346 52002.0 +161.97681 59631.0 +162.0233 93274.0 +162.97058 1449389.0 "Theoretical m/z 162.969915, Mass diff -0.001 (0 ppm), Formula C7ClN2O" +163.0309 743940.0 "Theoretical m/z 163.030908, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-3H]+, Rule of HR True" +165.04663 51233.0 "Theoretical m/z 165.046558, Mass diff 0 (0.44 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-H]+, Rule of HR True" +165.06996 567265.0 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +166.07343 191274.0 +167.0768 126513.0 +167.08606 45824.0 "Theoretical m/z 167.086075, Mass diff -0.001 (0 ppm), Formula C13H11" +174.97041 93433.0 "Theoretical m/z 174.969915, Mass diff -0.001 (0 ppm), Formula C8ClN2O" +175.0313 553302.0 "Theoretical m/z 175.030898, Mass diff 0 (2.3 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-5H]+, Rule of HR True" +176.03931 76155.0 +177.04655 73758.0 "Theoretical m/z 177.046548, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-3H]+, Rule of HR True" +178.96568 128779.0 +181.10179 157033.0 "Theoretical m/z 181.10118, Mass diff 0.001 (3.37 ppm), SMILES C=1C=CC(=CC1)C=C2CCC(C)(C)C2, Annotation [C14H18-5H]+, Rule of HR True" +185.07611 76498.0 +188.98663 142622.0 +189.04662 686868.0 "Theoretical m/z 189.046554, Mass diff 0 (0.35 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-5H]+, Rule of HR True" +189.05568 66741.0 +190.04179 48399.0 "Theoretical m/z 190.041808, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CCN, Annotation [C11H14ClN-5H]+, Rule of HR True" +191.06258 581232.0 "Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-3H]+, Rule of HR True" +196.12456 74697.0 + +SCANNUMBER: 3229 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C43H69NO10 +INCHIKEY: KWVYSEWJJXXTEZ-GDMNSMANSA-N +SMILES: CCOC1C(OC)C(OC2CC3C(C2)C(=CC2C3C=C3C2CC(=O)OC(CC)CCCC(C(C3=O)C)OC2CCC(C(O2)C)N(C)C)C)OC(C1OC)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Spinetoram L +RETENTION_TIME: 6.970665 +PRECURSOR_MZ: 760.5021 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 21 +85.06505 76410.0 "Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True" +87.04429 159491.0 "Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True" +95.04928 101292.0 "Theoretical m/z 95.049144, Mass diff 0 (1.43 ppm), SMILES O=CC1=CCCC1, Annotation [C6H8O-H]+, Rule of HR True" +97.06514 990457.0 "Theoretical m/z 97.064788, Mass diff 0 (3.63 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True" +98.09655 3217928.0 "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True" +99.04415 293676.0 "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True" +99.08067 604833.0 "Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True" +101.06004 88798.0 "Theoretical m/z 101.059709, Mass diff 0 (3.28 ppm), SMILES O(C)CCOCC, Annotation [C5H12O2-3H]+, Rule of HR True" +111.04435 94328.0 "Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True" +115.0755 369305.0 "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True" +124.11241 164399.0 "Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N" +125.05997 306356.0 "Theoretical m/z 125.059703, Mass diff 0 (2.13 ppm), SMILES O=C(O)CC1C=CCC1, Annotation [C7H10O2-H]+, Rule of HR True" +127.07556 185334.0 "Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True" +142.12299 6861919.0 "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True" +157.08623 113064.0 "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True" +160.13321 150610.0 "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True" +169.10155 133452.0 "Theoretical m/z 169.10118, Mass diff 0 (2.19 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1, Annotation [C13H18-5H]+, Rule of HR True" +173.50752 93996.0 +183.11732 117521.0 "Theoretical m/z 183.11682, Mass diff 0 (2.73 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C14H20-5H]+, Rule of HR True" +211.11166 121662.0 "Theoretical m/z 211.111739, Mass diff 0 (0.38 ppm), SMILES O=CC1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C15H20O-5H]+, Rule of HR True" +213.09132 89441.0 "Theoretical m/z 213.091003, Mass diff 0 (1.49 ppm), SMILES O=CC1=CC2C(C=C(C)C3CC(O)CC23)C1, Annotation [C14H18O2-5H]+, Rule of HR True" + +SCANNUMBER: 3373 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C49H75NO13 +INCHIKEY: GCKZANITAMOIAR-XWVCPFKXSA-N +SMILES: CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Emamectin benzoate +RETENTION_TIME: 6.999389 +PRECURSOR_MZ: 886.5328 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 11 +95.04928 292923.0 "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1CC=CC(C)C1, Annotation [C6H10O-3H]+, Rule of HR True" +98.06031 268499.0 "Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO" +108.08107 688810.0 "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N" +109.10148 229513.0 "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES C=CCCC(C)CC, Annotation [C8H16-3H]+, Rule of HR True" +114.0916 233366.0 "Theoretical m/z 114.09134, Mass diff 0 (2.28 ppm), SMILES O(C)CC(NC)CC, Annotation [C6H15NO-3H]+, Rule of HR True" +119.08569 201386.0 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +123.11689 375128.0 "Theoretical m/z 123.11683, Mass diff 0 (0.49 ppm), SMILES C=CC(C)CC(C)CC, Annotation [C9H18-3H]+, Rule of HR True" +126.09174 1876739.0 "Theoretical m/z 126.091889, Mass diff 0 (0 ppm), Formula C7H12NO" +140.10709 213152.0 "Theoretical m/z 140.107539, Mass diff 0 (0 ppm), Formula C8H14NO" +158.11794 18414448.0 "Theoretical m/z 158.117557, Mass diff 0 (2.42 ppm), SMILES O(C)C1CCOC(C)C1NC, Annotation [C8H17NO2-H]+, Rule of HR True" +173.50876 230972.0 + +SCANNUMBER: 1283 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C20H33NO +INCHIKEY: RYAUSSKQMZRMAI-ALOPSCKCSA-N +SMILES: CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Fenpropimorph +RETENTION_TIME: 4.613603 +PRECURSOR_MZ: 304.2642 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 14 +91.05441 1025363.0 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +98.09655 5764430.0 "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(CCC)CCC, Annotation [C6H15N-3H]+, Rule of HR True" +102.09142 427096.0 "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OC(C)CN(C)C, Annotation [C5H13NO-H]+, Rule of HR True" +105.0699 3838997.0 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.08563 608609.0 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" +116.10709 2962134.0 "Theoretical m/z 116.106993, Mass diff 0 (0.84 ppm), SMILES O1CCN(C)CC1C, Annotation [C6H13NO+H]+, Rule of HR True" +117.06997 1187727.0 "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-3H]+, Rule of HR True" +119.08569 5923314.0 "Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-H]+, Rule of HR True" +130.1226 4460902.0 "Theoretical m/z 130.122633, Mass diff 0 (0.25 ppm), SMILES O1C(C)CN(C)CC1C, Annotation [C7H15NO+H]+, Rule of HR True" +132.09351 5501752.0 "Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False" +145.10147 350602.0 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13" +147.11678 29169826.0 "Theoretical m/z 147.116825, Mass diff 0 (0.3 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True" +161.13254 881881.0 "Theoretical m/z 161.13248, Mass diff 0 (0.37 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True" +304.26379 2555976.0 "Theoretical m/z 304.263502, Mass diff 0 (0.95 ppm), SMILES O1C(C)CN(CC1C)CC(C)CC2=CC=C(C=C2)C(C)(C)C, Annotation [C20H33NO+H]+, Rule of HR True" + +SCANNUMBER: 4501 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C21H24O4Cl2 +INCHIKEY: DTDSAWVUFPGDMX-UHFFFAOYSA-N +SMILES: CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Spirodiclofen +RETENTION_TIME: 7.279784 +PRECURSOR_MZ: 411.1127 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 3 +313.03357 548684.0 +313.03952 12618725.0 "Theoretical m/z 313.039289, Mass diff 0 (0.74 ppm), SMILES O=C1OC2(C(O)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C15H14Cl2O3+H]+, Rule of HR True" +411.11246 2380661.0 "Theoretical m/z 411.11244, Mass diff 0 (0.05 ppm), SMILES O=C1OC2(C(OC(=O)C(C)(C)CC)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C21H24Cl2O4+H]+, Rule of HR True" + +SCANNUMBER: 2899 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C41H65NO10 +INCHIKEY: SRJQTHAZUNRMPR-SFGMUSMWSA-N +SMILES: CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=CC1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Spinosad +RETENTION_TIME: 6.884336 +PRECURSOR_MZ: 732.4695 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 24 +85.06505 290872.0 "Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True" +95.08585 281431.0 "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCCCC, Annotation [C7H16-5H]+, Rule of HR True" +97.06514 4107321.0 "Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-3H]+, Rule of HR True" +98.09655 11811636.0 "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True" +99.04415 1980639.0 "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True" +99.08067 1702591.0 "Theoretical m/z 99.08044, Mass diff 0 (2.32 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-H]+, Rule of HR True" +101.05976 1777858.0 "Theoretical m/z 101.059703, Mass diff 0 (0.56 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-H]+, Rule of HR True" +113.05991 355791.0 "Theoretical m/z 113.059709, Mass diff 0 (1.78 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-3H]+, Rule of HR True" +115.0755 428942.0 "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-H]+, Rule of HR True" +124.11241 549097.0 "Theoretical m/z 124.112075, Mass diff 0 (2.7 ppm), SMILES N(C)(C)C(CC)CCC, Annotation [C8H19N-5H]+, Rule of HR True" +125.05997 1372437.0 "Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES O(C)C1OC(C)CCC1, Annotation [C7H14O2-5H]+, Rule of HR True" +129.09106 504378.0 "Theoretical m/z 129.091007, Mass diff 0 (0.41 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-H]+, Rule of HR True" +142.12299 24420248.0 "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True" +145.08598 799808.0 "Theoretical m/z 145.085926, Mass diff 0 (0.37 ppm), SMILES O=CC(C)COCOCC, Annotation [C7H14O3-H]+, Rule of HR True" +155.08551 1085827.0 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" +157.08623 650576.0 "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O=COC(CC)CCCCO, Annotation [C8H16O3-3H]+, Rule of HR True" +160.13321 457492.0 "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True" +169.10155 538427.0 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13" +173.50937 310025.0 +183.08075 246373.0 "Theoretical m/z 183.080449, Mass diff 0 (1.64 ppm), SMILES O=C(C1=CC2CC(C=CC2C1)C)CC, Annotation [C13H18O-7H]+, Rule of HR True" +197.09599 753984.0 "Theoretical m/z 197.096089, Mass diff 0 (0.5 ppm), SMILES O=C(C1=CC2C(C=CC(C)C2C)C1)CC, Annotation [C14H20O-7H]+, Rule of HR True" +199.07574 416158.0 "Theoretical m/z 199.075905, Mass diff 0 (0 ppm), Formula C13H11O2" +201.0916 354498.0 "Theoretical m/z 201.091008, Mass diff 0.001 (2.94 ppm), SMILES O=C(OC(C)CC)CC1C=CCC1C=C, Annotation [C13H20O2-7H]+, Rule of HR True" +225.09103 339682.0 "Theoretical m/z 225.091008, Mass diff 0 (0.1 ppm), SMILES O=CCC1C(=CC2CC(C=CC21)C)C(=O)CC, Annotation [C15H20O2-7H]+, Rule of HR True" + +SCANNUMBER: 1978 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C21H27NO5 +INCHIKEY: CLSVJBIHYWPGQY-UHFFFAOYSA-N +SMILES: CCOC(=O)OC1=C(C(=NC21CCC(CC2)OC)O)c1cc(C)ccc1C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Spirotetramat +RETENTION_TIME: 6.637813 +PRECURSOR_MZ: 374.1972 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 25 +117.07031 3145654.0 "Theoretical m/z 117.069879, Mass diff 0 (3.68 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-3H]+, Rule of HR True" +119.08569 1788706.0 "Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-H]+, Rule of HR True" +131.08598 559926.0 "Theoretical m/z 131.085529, Mass diff 0 (3.44 ppm), SMILES C=CC1=CC(=CC=C1C)C, Annotation [C10H12-H]+, Rule of HR True" +143.08594 1443391.0 "Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-3H]+, Rule of HR True" +145.06535 755443.0 "Theoretical m/z 145.064798, Mass diff 0.001 (3.81 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True" +145.10147 3741174.0 "Theoretical m/z 145.101169, Mass diff 0 (2.07 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-H]+, Rule of HR True" +147.08087 660014.0 "Theoretical m/z 147.080448, Mass diff 0 (2.87 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-H]+, Rule of HR True" +155.08603 1939864.0 "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11" +157.10155 488130.0 "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13" +160.11253 518572.0 "Theoretical m/z 160.112074, Mass diff 0 (2.85 ppm), SMILES N=CC(=C)C1=CC(=CC=C1C)C, Annotation [C11H13N+H]+, Rule of HR True" +169.10155 615151.0 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13" +173.06003 2045691.0 "Theoretical m/z 173.059701, Mass diff 0 (1.9 ppm), SMILES O=COC=CC1=CC(=CC=C1C)C, Annotation [C11H12O2-3H]+, Rule of HR True" +173.09608 1047769.0 "Theoretical m/z 173.09664, Mass diff 0 (0 ppm), Formula C12H13O" +182.10933 614118.0 +183.11732 922964.0 "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15" +188.10699 1101991.0 "Theoretical m/z 188.106993, Mass diff 0 (0.01 ppm), SMILES OC1=NCC=C1C=2C=C(C=CC2C)C, Annotation [C12H13NO+H]+, Rule of HR True" +192.09375 469162.0 +197.13313 1231311.0 "Theoretical m/z 197.133026, Mass diff -0.001 (0 ppm), Formula C15H17" +207.11739 667038.0 "Theoretical m/z 207.117375, Mass diff -0.001 (0 ppm), Formula C16H15" +216.10236 45921764.0 "Theoretical m/z 216.101902, Mass diff 0 (2.12 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)C, Annotation [C13H15NO2-H]+, Rule of HR True" +225.12729 615992.0 "Theoretical m/z 225.12794, Mass diff 0 (0 ppm), Formula C16H17O" +244.13345 5845476.0 "Theoretical m/z 244.133213, Mass diff 0 (0.97 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)(C)CC, Annotation [C15H19NO2-H]+, Rule of HR True" +253.12317 483222.0 "Theoretical m/z 253.122855, Mass diff -0.001 (0 ppm), Formula C17H17O2" +270.14972 5260680.0 "Theoretical m/z 270.148858, Mass diff 0.001 (3.19 ppm), SMILES OC1=NC(C=C1C=2C=C(C=CC2C)C)CCC(OC)C, Annotation [C17H23NO2-3H]+, Rule of HR True" +302.17508 467268.0 "Theoretical m/z 302.175062, Mass diff 0 (0.06 ppm), SMILES OC1=NC2(C(O)=C1C3=CC(=CC=C3C)C)CCC(OC)CC2, Annotation [C18H23NO3+H]+, Rule of HR True" + +SCANNUMBER: 2785 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C42H69NO10 +INCHIKEY: GOENIMGKWNZVDA-RWGFPKGXSA-N +SMILES: CCOC1C(OC)C(OC2CC3C(C2)C2C=C4C(C2CC3)CC(=O)OC(CC)CCCC(C(C4=O)C)OC2CCC(C(O2)C)N(C)C)OC(C1OC)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Spinetoram J +RETENTION_TIME: 6.875065 +PRECURSOR_MZ: 748.4996 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 19 +87.04429 367892.0 "Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True" +95.04928 288081.0 "Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES OC1CCC(C)C1, Annotation [C6H12O-5H]+, Rule of HR True" +97.06488 2777411.0 "Theoretical m/z 97.064788, Mass diff 0 (0.95 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True" +98.09655 8992013.0 "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True" +99.04415 801171.0 "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True" +99.08067 1598443.0 "Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True" +111.04435 203657.0 "Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True" +115.0755 975367.0 "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True" +124.11241 446241.0 "Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N" +125.05997 894301.0 "Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES OCOC1CCC(C)C1, Annotation [C7H14O2-5H]+, Rule of HR True" +127.07556 507677.0 "Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True" +142.12299 18851726.0 "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True" +157.08623 430463.0 "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True" +157.10155 1058798.0 "Theoretical m/z 157.10118, Mass diff 0 (2.35 ppm), SMILES C1=CC2C(C1)CCC3CCCC32, Annotation [C12H18-5H]+, Rule of HR True" +160.13321 524113.0 "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True" +171.11707 230127.0 "Theoretical m/z 171.11682, Mass diff 0 (1.46 ppm), SMILES C1=CC2C(CCC3CCCC23)C1C, Annotation [C13H20-5H]+, Rule of HR True" +199.11194 246050.0 "Theoretical m/z 199.111739, Mass diff 0 (1.01 ppm), SMILES O=CC1=CC2C(CCC3CCCC23)C1C, Annotation [C14H20O-5H]+, Rule of HR True" +203.10715 581698.0 "Theoretical m/z 203.106653, Mass diff 0 (2.45 ppm), SMILES O=CC1=CC2C(C1)CCC3CC(O)CC23, Annotation [C13H18O2-3H]+, Rule of HR True" +217.12222 236328.0 "Theoretical m/z 217.122308, Mass diff 0 (0.41 ppm), SMILES O=CC1=CC2C(CCC3CC(O)CC23)C1C, Annotation [C14H20O2-3H]+, Rule of HR True" + +SCANNUMBER: 1646 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C25H24N4F6 +INCHIKEY: IQVNEKKDSLOHHK-UHFFFAOYSA-N +SMILES: CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Hydramethylnon +RETENTION_TIME: 6.67979 +PRECURSOR_MZ: 495.1986 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 48 +86.09703 592073.0 "Theoretical m/z 86.096974, Mass diff -0.001 (0 ppm), Formula C5H12N" +97.07668 1102254.0 "Theoretical m/z 97.076573, Mass diff -0.001 (0 ppm), Formula C5H9N2" +102.04713 162761.0 "Theoretical m/z 102.04695, Mass diff -0.001 (0 ppm), Formula C8H6" +109.07671 152336.0 "Theoretical m/z 109.076573, Mass diff -0.001 (0 ppm), Formula C6H9N2" +111.09241 210434.0 "Theoretical m/z 111.092223, Mass diff -0.001 (0 ppm), Formula C6H11N2" +112.08799 1438576.0 "Theoretical m/z 112.087472, Mass diff -0.001 (0 ppm), Formula C5H10N3" +112.1001 1334338.0 +113.10799 1043525.0 "Theoretical m/z 113.107873, Mass diff -0.001 (0 ppm), Formula C6H13N2" +126.10352 2018271.0 "Theoretical m/z 126.103122, Mass diff -0.001 (0 ppm), Formula C6H12N3" +127.11132 687935.0 +128.1188 2868988.0 "Theoretical m/z 128.118223, Mass diff 0.001 (4.5 ppm), SMILES N1=C(N)NCC(C)(C)C1, Annotation [C6H13N3+H]+, Rule of HR True" +151.03604 3123530.0 "Theoretical m/z 151.035379, Mass diff 0.001 (4.38 ppm), SMILES FC(F)C1=CC=C(C=C)C=C1, Annotation [C9H8F2-3H]+, Rule of HR True" +153.11414 318101.0 "Theoretical m/z 153.113468, Mass diff 0.001 (4.39 ppm), SMILES N(=C)NC1=NCC(C)(C)CN1, Annotation [C7H14N4-H]+, Rule of HR True" +159.04243 1900688.0 "Theoretical m/z 159.04216, Mass diff -0.001 (0 ppm), Formula C8H6F3" +163.12367 266550.0 "Theoretical m/z 163.123523, Mass diff -0.001 (0 ppm), Formula C10H15N2" +169.04726 264978.0 +171.04259 9972201.0 "Theoretical m/z 171.04216, Mass diff -0.001 (0 ppm), Formula C9H6F3" +178.04718 949330.0 "Theoretical m/z 178.046831, Mass diff -0.001 (0 ppm), Formula C10H6F2N" +183.04219 978938.0 "Theoretical m/z 183.04162, Mass diff 0.001 (3.12 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CC, Annotation [C10H9F3-3H]+, Rule of HR True" +196.0376 218268.0 "Theoretical m/z 196.036859, Mass diff 0.001 (3.78 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=N)C=C1, Annotation [C10H8F3N-3H]+, Rule of HR True" +198.05374 693364.0 "Theoretical m/z 198.053059, Mass diff -0.001 (0 ppm), Formula C10H7F3N" +209.05803 231723.0 "Theoretical m/z 209.05726, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CCC=C, Annotation [C12H11F3-3H]+, Rule of HR True" +213.06461 1076938.0 "Theoretical m/z 213.063958, Mass diff -0.001 (0 ppm), Formula C10H8F3N2" +214.04874 274804.0 +218.05339 138241.0 "Theoretical m/z 218.052979, Mass diff -0.001 (0 ppm), Formula C11H6F2N3" +223.04858 173264.0 "Theoretical m/z 223.047759, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC)C=C1, Annotation [C11H11F3N2-5H]+, Rule of HR True" +225.06474 1428863.0 "Theoretical m/z 225.063958, Mass diff -0.001 (0 ppm), Formula C11H8F3N2" +238.05968 4320120.0 "Theoretical m/z 238.058664, Mass diff 0.001 (4.27 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC=N)C=C1, Annotation [C11H10F3N3-3H]+, Rule of HR True" +239.08025 155000.0 "Theoretical m/z 239.079059, Mass diff 0.001 (4.98 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NN)C=C)C=C1, Annotation [C12H11F3N2-H]+, Rule of HR True" +247.08057 319312.0 "Theoretical m/z 247.079528, Mass diff -0.002 (0 ppm), Formula C12H9F2N4" +253.14586 318558.0 "Theoretical m/z 253.144769, Mass diff 0.001 (4.31 ppm), SMILES N(=CC=CC=1C=CC=CC1)NC2=NCC(C)(C)CN2, Annotation [C15H20N4-3H]+, Rule of HR True" +255.08643 272181.0 "Theoretical m/z 255.085193, Mass diff 0.001 (4.85 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)N)C=C1, Annotation [C11H11F3N4-H]+, Rule of HR True" +267.08603 1563035.0 "Theoretical m/z 267.085199, Mass diff 0.001 (3.11 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)NC)C=C1, Annotation [C12H13F3N4-3H]+, Rule of HR True" +270.13541 250539.0 +281.12677 392614.0 "Theoretical m/z 281.126558, Mass diff -0.001 (0 ppm), Formula C15H16F3N2" +295.14307 440522.0 "Theoretical m/z 295.142208, Mass diff -0.001 (0 ppm), Formula C16H18F3N2" +298.08517 500719.0 "Theoretical m/z 298.083825, Mass diff 0.001 (4.51 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=N)C=CC=2C=CC=CC2)C=C1, Annotation [C18H14F3N-3H]+, Rule of HR True" +298.15424 170519.0 "Theoretical m/z 298.153107, Mass diff -0.002 (0 ppm), Formula C15H19F3N3" +299.09323 317366.0 "Theoretical m/z 299.091984, Mass diff -0.002 (0 ppm), Formula C13H11F4N4" +307.14276 192450.0 "Theoretical m/z 307.142208, Mass diff -0.001 (0 ppm), Formula C17H18F3N2" +323.14941 13337730.0 "Theoretical m/z 323.147815, Mass diff 0.002 (4.93 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC2=NCC(C)(C)CN2)C=C1, Annotation [C16H19F3N4-H]+, Rule of HR True" +328.07541 186287.0 "Theoretical m/z 328.074937, Mass diff -0.001 (0 ppm), Formula C19H10F4N" +334.15344 701456.0 "Theoretical m/z 334.152551, Mass diff 0.001 (2.66 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NNC=NCC(C)(C)C)C=C)C=C1, Annotation [C18H22F3N3-3H]+, Rule of HR True" +348.08228 404641.0 "Theoretical m/z 348.080621, Mass diff 0.002 (4.77 ppm), SMILES FC(F)C1=CC=C(C=CC(=N)C=CC2=CC=C(C=C2)C(F)(F)F)C=C1, Annotation [C19H14F5N-3H]+, Rule of HR True" +353.0658 262110.0 +366.07346 193709.0 "Theoretical m/z 366.071744, Mass diff -0.002 (0 ppm), Formula C19H10F6N" +368.08932 5815862.0 +495.20059 2433116.0 "Theoretical m/z 495.198341, Mass diff -0.003 (0 ppm), Formula C25H25F6N4" + +SCANNUMBER: 742 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C11H16N2O2 +INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N +SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Aminocarb_1 +RETENTION_TIME: 0.8035756 +PRECURSOR_MZ: 209.129 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 5 +120.05733 176701.0 "Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False" +122.06016 1917070.0 "Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO" +136.07611 928093.0 "Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True" +137.08363 8823033.0 "Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False" +152.10725 186336.0 "Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True" + +SCANNUMBER: 1198 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C11H16N2O2 +INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N +SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Aminocarb_2 +RETENTION_TIME: 1.13997 +PRECURSOR_MZ: 209.129 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 5 +120.05733 247123.0 "Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False" +122.06016 2666029.0 "Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO" +136.07611 1253139.0 "Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True" +137.08363 12201258.0 "Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False" +152.10725 242082.0 "Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True" + +SCANNUMBER: 687 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C9H20N2O2 +INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N +SMILES: CCCOC(=NCCCN(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Propamocarb_1 +RETENTION_TIME: 0.7535679 +PRECURSOR_MZ: 189.1603 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 2 +86.0966 201548.0 "Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True" +102.05516 5038638.0 "Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True" + +SCANNUMBER: 1108 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C9H20N2O2 +INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N +SMILES: CCCOC(=NCCCN(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Propamocarb_2 +RETENTION_TIME: 1.081971 +PRECURSOR_MZ: 189.1603 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 2 +86.0966 107829.0 "Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True" +102.05516 2507023.0 "Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True" + +SCANNUMBER: 711 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C11H15N3O2 +INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N +SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Formetanate_1 +RETENTION_TIME: 0.7730471 +PRECURSOR_MZ: 222.1239 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 13 +93.03365 1796.0 "Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True" +107.04935 1981.0 "Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True" +111.04435 82262.0 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" +118.04142 1927.0 "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O" +120.04462 150907.0 "Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True" +121.03984 67610.0 "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O" +122.06016 5909.0 "Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True" +122.75254 1678.0 +150.98424 1930.0 +165.1024 143887.0 "Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True" +173.50876 2616.0 +200.05632 2056.0 +208.52768 2170.0 + +SCANNUMBER: 1161 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C11H15N3O2 +INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N +SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Formetanate_2 +RETENTION_TIME: 1.13043 +PRECURSOR_MZ: 222.1239 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 15 +91.05441 6330.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +93.03365 27201.0 "Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True" +107.04935 4024.0 "Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True" +111.04435 131558.0 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" +115.05429 3711.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +117.06996 5571.0 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +118.04177 4476.0 "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O" +120.04462 274740.0 "Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True" +121.03984 113412.0 "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O" +122.06016 7843.0 "Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True" +124.07605 4049.0 "Theoretical m/z 124.075689, Mass diff 0 (2.91 ppm), SMILES O(C1=CC=CC(N)=C1)C, Annotation [C7H9NO+H]+, Rule of HR True" +135.04427 4178.0 "Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2" +145.06488 3067.0 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" +164.95049 3848.0 +165.1024 263802.0 "Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True" + +SCANNUMBER: 1328 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H18N2O2 +INCHIKEY: YNEVBPNZHBAYOA-UHFFFAOYSA-N +SMILES: CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Mexacarbate +RETENTION_TIME: 1.682191 +PRECURSOR_MZ: 223.1443 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 5 +134.07283 2632951.0 "Theoretical m/z 134.072623, Mass diff 0 (1.55 ppm), SMILES O(C=1C=C(C=C(C1)C)C)C, Annotation [C9H12O-2H]+, Rule of HR False" +136.07611 26036728.0 "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO" +150.092 1572118.0 "Theoretical m/z 150.091343, Mass diff 0.001 (4.38 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO-H]+, Rule of HR True" +151.09932 54847764.0 "Theoretical m/z 151.099168, Mass diff 0 (1.01 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO]+, Rule of HR False" +166.12282 1541928.0 "Theoretical m/z 166.122633, Mass diff 0 (1.13 ppm), SMILES OC=1C=C(C(=C(C1)C)N(C)C)C, Annotation [C10H15NO+H]+, Rule of HR True" + +SCANNUMBER: 3999 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C19H21N2OCl +INCHIKEY: OGYFATSSENRIKG-UHFFFAOYSA-N +SMILES: Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Monceren +RETENTION_TIME: 7.14553 +PRECURSOR_MZ: 329.1426 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 5 +89.03881 550831.0 "Theoretical m/z 89.038575, Mass diff 0 (2.63 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" +94.06543 635265.0 "Theoretical m/z 94.065123, Mass diff 0 (3.27 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True" +106.06545 446416.0 "Theoretical m/z 106.065123, Mass diff 0 (3.09 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N+H]+, Rule of HR True" +125.01307 512150.0 +125.01532 37442116.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" + +SCANNUMBER: 2271 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C16H16N2O4 +INCHIKEY: WZJZMXBKUWKXTQ-UHFFFAOYSA-N +SMILES: CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Desmedipham +RETENTION_TIME: 6.430396 +PRECURSOR_MZ: 301.1192 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 3 +136.03947 1773399.0 "Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True" +154.04993 1002798.0 "Theoretical m/z 154.049864, Mass diff 0 (0.43 ppm), SMILES OC(O)=NC=1C=CC=C(O)C1, Annotation [C7H7NO3+H]+, Rule of HR True" +182.08162 6480130.0 "Theoretical m/z 182.081175, Mass diff 0 (2.45 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OCC, Annotation [C9H11NO3+H]+, Rule of HR True" + +SCANNUMBER: 2458 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C16H16N2O4 +INCHIKEY: IDOWTHOLJBTAFI-UHFFFAOYSA-N +SMILES: COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Phenmedipham +RETENTION_TIME: 6.570995 +PRECURSOR_MZ: 301.1185 +ADDUCT: [M+H]+ +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 2 +136.03947 2596929.0 "Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True" +168.06587 7038054.0 "Theoretical m/z 168.065519, Mass diff 0 (2.09 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OC, Annotation [C8H9NO3+H]+, Rule of HR True" +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/convert/json_out.json Tue Jun 27 14:25:01 2023 +0000 @@ -0,0 +1,1 @@ +[{"scannumber": "1161", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C4H10NO3PS", "inchikey": "YASYVMFAVPKPKE-SECBINFHSA-N", "inchi": "", "smiles": "COP(=O)(N=C(O)C)SC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "num_peaks": "16", "compound_name": "Acephate", "retention_time": "1.232997", "precursor_mz": "184.0194", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.09368, 1128.0], [93.11512, 1241.0], [95.10279, 1118.0], [101.31465, 1152.0], [102.90688, 1322.0], [103.98039, 1201.0], [112.01607, 12289.0], [112.99994, 38027.0], [115.00399, 1634.0], [124.98121, 922.0], [128.97701, 9208.0], [132.57193, 1350.0], [135.84808, 1428.0], [142.99275, 16419.0], [147.94205, 1750.0], [173.5094, 2353.0]]}, {"scannumber": "2257", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C12H11NO2", "inchikey": "CVXBEEMKQHEXEN-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1cccc2c1cccc2)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"145.06491": "Theoretical m/z 145.064787, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=2C=CC=CC12, Annotation [C10H8O+H]+, Rule of HR True"}, "num_peaks": "1", "compound_name": "Carbaryl", "retention_time": "5.259445", "precursor_mz": "202.0863", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[145.06491, 1326147.0]]}, {"scannumber": "1516", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C8H16NO5P", "inchikey": "VEENJGZXVHKXNB-UHFFFAOYSA-N", "inchi": "", "smiles": "COP(=O)(OC(=CC(=O)N(C)C)C)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"112.07591": "Theoretical m/z 112.075687, Mass diff 0 (1.99 ppm), SMILES O=C(C=CC)N(C)C, Annotation [C6H11NO-H]+, Rule of HR True", "127.01563": "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True", "193.02605": "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=CC=C(OP(=O)(OC)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True", "238.08437": "Theoretical m/z 238.083891, Mass diff 0 (2.01 ppm), SMILES O=C(C=C(OP(=O)(OC)OC)C)N(C)C, Annotation [C8H16NO5P+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Dicrotophos", "retention_time": "2.025499", "precursor_mz": "238.0844", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[112.074, 102027.0], [112.07591, 9070987.0], [127.01563, 3230337.0], [193.02605, 7897744.0], [238.08437, 2973124.0]]}, {"scannumber": "1865", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C5H12NO3PS2", "inchikey": "MCWXGJITAZMZEV-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(CSP(=S)(OC)OC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"88.0219": "Theoretical m/z 88.021549, Mass diff 0 (3.99 ppm), SMILES SCC=NC, Annotation [C3H7NS-H]+, Rule of HR True", "124.98233": "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True", "142.99275": "Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS", "156.95422": "Theoretical m/z 156.954136, Mass diff 0 (0.54 ppm), SMILES S=P(S)(OC)OC, Annotation [C2H7O2PS2-H]+, Rule of HR True", "170.97": "Theoretical m/z 170.969791, Mass diff 0 (1.22 ppm), SMILES S=P(OC)(OC)SC, Annotation [C3H9O2PS2-H]+, Rule of HR True", "197.98123": "Theoretical m/z 197.980686, Mass diff 0.001 (2.75 ppm), SMILES S=P(OC)SCC(O)=NC, Annotation [C4H10NO2PS2-H]+, Rule of HR True", "198.96501": "Theoretical m/z 198.965248, Mass diff 0 (0 ppm), Formula C4H8O3PS2", "230.00722": "Theoretical m/z 230.006895, Mass diff 0 (1.41 ppm), SMILES S=P(OC)(OC)SCC(O)=NC, Annotation [C5H12NO3PS2+H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Dimethoate", "retention_time": "2.866696", "precursor_mz": "230.0072", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[88.0219, 548446.0], [124.98233, 183861.0], [142.99275, 722053.0], [156.95422, 80792.0], [170.97, 1426256.0], [197.98123, 240915.0], [198.96501, 5415933.0], [230.00722, 497851.0]]}, {"scannumber": "3852", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C21H22NO4Cl", "inchikey": "QNBTYORWCCMPQP-UHFFFAOYSA-N", "inchi": "", "smiles": "COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"114.05532": "Theoretical m/z 114.054958, Mass diff 0 (3.17 ppm), SMILES O=CN1CCOCC1, Annotation [C5H9NO2-H]+, Rule of HR True", "125.01571": "Theoretical m/z 125.015255, Mass diff 0 (3.64 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "138.99484": "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO", "155.0705": "Theoretical m/z 155.070819, Mass diff 0 (0 ppm), Formula C8H11O3", "165.05519": "Theoretical m/z 165.055169, Mass diff -0.001 (0 ppm), Formula C9H9O3", "195.08057": "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O", "215.0262": "Theoretical m/z 215.026368, Mass diff 0 (0 ppm), Formula C13H8ClO", "223.07544": "Theoretical m/z 223.075837, Mass diff 0 (1.78 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(C)CC, Annotation [C12H14ClNO]+, Rule of HR False", "227.02576": "Theoretical m/z 227.026368, Mass diff 0 (0 ppm), Formula C14H8ClO", "229.04225": "Theoretical m/z 229.041467, Mass diff 0.001 (3.42 ppm), SMILES ClC1=CC=C(C=C1)CC2=CC=C(OC)C=C2, Annotation [C14H13ClO-3H]+, Rule of HR True", "235.07555": "Theoretical m/z 235.075842, Mass diff 0 (1.24 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO-2H]+, Rule of HR False", "238.09914": "Theoretical m/z 238.099317, Mass diff 0 (0.75 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO+H]+, Rule of HR True", "243.02142": "Theoretical m/z 243.021282, Mass diff -0.001 (0 ppm), Formula C14H8ClO2", "257.03726": "Theoretical m/z 257.036371, Mass diff 0.001 (3.46 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(O)=C2, Annotation [C15H13ClO2-3H]+, Rule of HR True", "266.0943": "Theoretical m/z 266.093756, Mass diff 0.001 (2.04 ppm), SMILES O=CC=C(C=1C=CC=CC1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H16O3-2H]+, Rule of HR False", "273.06772": "Theoretical m/z 273.067676, Mass diff 0 (0.16 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(OC)=C2, Annotation [C16H15ClO2-H]+, Rule of HR True", "301.06311": "Theoretical m/z 301.06261, Mass diff 0 (1.66 ppm), SMILES O=CC=C(C1=CC=C(Cl)C=C1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H15ClO3-H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Dimethomorph", "retention_time": "7.060486", "precursor_mz": "388.1316", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[114.05532, 468862.0], [125.01571, 886745.0], [138.99484, 4138370.0], [155.0705, 425164.0], [165.05519, 15513399.0], [165.06543, 350695.0], [195.08057, 386226.0], [215.0262, 490061.0], [223.07544, 702025.0], [227.02576, 230514.0], [229.04225, 216308.0], [235.07555, 241142.0], [238.09914, 1323577.0], [242.04929, 2449236.0], [243.02142, 891584.0], [257.03726, 578874.0], [258.04443, 3232295.0], [266.0943, 358273.0], [270.04492, 608851.0], [273.06772, 3866006.0], [286.03912, 483547.0], [301.06311, 4060551.0]]}, {"scannumber": "1009", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C2H8NO2PS", "inchikey": "NNKVPIKMPCQWCG-ZCFIWIBFSA-N", "inchi": "", "smiles": "COP(=O)(SC)N", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"109.98272": "Theoretical m/z 109.982395, Mass diff 0 (2.96 ppm), SMILES O=P(SC)N, Annotation [CH6NOPS-H]+, Rule of HR True", "127.99321": "Theoretical m/z 127.992964, Mass diff 0 (1.92 ppm), SMILES O=P(S)(OC)N, Annotation [CH6NO2PS+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Methamidophos", "retention_time": "1.153307", "precursor_mz": "142.0089", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[98.00042, 37721.0], [109.98272, 71172.0], [112.01607, 2867923.0], [127.99321, 75837.0]]}, {"scannumber": "1924", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C7H13O6P", "inchikey": "GEPDYQSQVLXLEU-UHFFFAOYSA-N", "inchi": "", "smiles": "COC(=O)C=C(OP(=O)(OC)OC)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"99.04416": "Theoretical m/z 99.044056, Mass diff 0 (1.05 ppm), SMILES O=C(OC)C=CC, Annotation [C5H8O2-H]+, Rule of HR True", "127.01563": "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True", "193.02605": "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=C(OC)C=C(OP(=O)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True", "225.05209": "Theoretical m/z 225.052259, Mass diff 0 (0.75 ppm), SMILES O=C(OC)C=C(OP(=O)(OC)OC)C, Annotation [C7H13O6P+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Mevinphos", "retention_time": "2.876307", "precursor_mz": "225.0525", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[99.04416, 295529.0], [127.01563, 1960973.0], [193.02605, 1150190.0], [225.05209, 101872.0]]}, {"scannumber": "1246", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C5H12NO4PS", "inchikey": "PZXOQEXFMJCDPG-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(CSP(=O)(OC)OC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"104.01654": "Theoretical m/z 104.01646, Mass diff 0 (0.77 ppm), SMILES OC(=NC)CS, Annotation [C3H7NOS-H]+, Rule of HR True", "124.98233": "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES O=P(OC)SC, Annotation [C2H7O2PS-H]+, Rule of HR True", "127.01563": "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P", "128.97701": "Theoretical m/z 128.97698, Mass diff 0 (0.23 ppm), SMILES O=P(O)(S)OC, Annotation [CH5O3PS+H]+, Rule of HR True", "142.99275": "Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES O=P(S)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Omethoate", "retention_time": "1.33423", "precursor_mz": "214.0303", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[104.01654, 86844.0], [124.98233, 194375.0], [127.01563, 4696021.0], [128.97701, 47970.0], [142.99275, 4310988.0]]}, {"scannumber": "5447", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C16H20O6P2S3", "inchikey": "WWJZWCUNLNYYAU-UHFFFAOYSA-N", "inchi": "", "smiles": "COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"124.98233": "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True", "125.00596": "Theoretical m/z 125.005565, Mass diff 0 (3.16 ppm), SMILES OC1=CC=C(S)C=C1, Annotation [C6H6OS-H]+, Rule of HR True", "127.01563": "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P", "139.02167": "Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS", "139.05467": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "140.95975": "Theoretical m/z 140.959768, Mass diff -0.001 (0 ppm), Formula C2H6OPS2", "142.99275": "Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES S=P(O)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True", "154.99849": "Theoretical m/z 154.998917, Mass diff 0 (0 ppm), Formula C7H7S2", "157.00861": "Theoretical m/z 157.008827, Mass diff 0 (0 ppm), Formula C3H10O3PS", "171.02641": "Theoretical m/z 171.026846, Mass diff 0 (0 ppm), Formula C11H7S", "183.02695": "Theoretical m/z 183.0263, Mass diff 0.001 (3.55 ppm), SMILES S(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C12H10S-3H]+, Rule of HR True", "187.02121": "Theoretical m/z 187.021761, Mass diff 0 (0 ppm), Formula C11H7OS", "199.02151": "Theoretical m/z 199.021219, Mass diff 0 (1.46 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-3H]+, Rule of HR True", "201.03729": "Theoretical m/z 201.036869, Mass diff 0 (2.1 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-H]+, Rule of HR True", "211.03268": "Theoretical m/z 211.032278, Mass diff -0.001 (0 ppm), Formula C3H17O4P2S", "215.01689": "Theoretical m/z 215.016122, Mass diff 0.001 (3.57 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-3H]+, Rule of HR True", "217.03214": "Theoretical m/z 217.031772, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-H]+, Rule of HR True", "218.98798": "Theoretical m/z 218.988091, Mass diff 0 (0 ppm), Formula C7H8O4PS", "219.02972": "Theoretical m/z 219.029348, Mass diff -0.001 (0 ppm), Formula C11H7O5", "230.99336": "Theoretical m/z 230.993832, Mass diff 0 (0 ppm), Formula C12H7OS2", "233.00958": "Theoretical m/z 233.010484, Mass diff 0 (0 ppm), Formula C2H18O4PS3", "247.02538": "Theoretical m/z 247.026134, Mass diff 0 (0 ppm), Formula C3H20O4PS3", "262.99268": "Theoretical m/z 262.993177, Mass diff 0 (0 ppm), Formula C12H8O3PS", "278.98856": "Theoretical m/z 278.988091, Mass diff -0.001 (0 ppm), Formula C12H8O4PS", "293.00336": "Theoretical m/z 293.003741, Mass diff 0 (0 ppm), Formula C13H10O4PS", "294.96494": "Theoretical m/z 294.965248, Mass diff 0 (0 ppm), Formula C12H8O3PS2", "296.99844": "Theoretical m/z 296.998656, Mass diff 0 (0 ppm), Formula C12H10O5PS", "311.01453": "Theoretical m/z 311.015175, Mass diff 0 (0 ppm), Formula C14H16PS3", "313.01282": "Theoretical m/z 313.01164, Mass diff 0.001 (3.77 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)OC, Annotation [C13H13O3PS2+H]+, Rule of HR True", "341.00787": "Theoretical m/z 341.00658, Mass diff 0.001 (3.78 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)(OC)OC, Annotation [C14H15O4PS2-H]+, Rule of HR True", "357.03922": "Theoretical m/z 357.038413, Mass diff -0.001 (0 ppm), Formula C15H18O4PS2"}, "num_peaks": "44", "compound_name": "Temephos", "retention_time": "7.736881", "precursor_mz": "466.9978", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[124.98233, 218400.0], [125.00596, 124192.0], [127.01563, 590561.0], [139.02167, 79978.0], [139.05467, 105470.0], [140.95975, 428071.0], [142.99275, 7482486.0], [154.99849, 619650.0], [157.00861, 365474.0], [171.02641, 502869.0], [172.03448, 151150.0], [183.02695, 176056.0], [184.03453, 206568.0], [187.02121, 240339.0], [199.02151, 245544.0], [200.02902, 385101.0], [201.03729, 198527.0], [211.03268, 88063.0], [215.01689, 538632.0], [217.03214, 259530.0], [218.98798, 87371.0], [219.02972, 94609.0], [230.99336, 108101.0], [232.03233, 244260.0], [233.00958, 88058.0], [247.02538, 224924.0], [248.03291, 127038.0], [261.98486, 132283.0], [262.99268, 185876.0], [264.00052, 186556.0], [278.98856, 208891.0], [293.00336, 81563.0], [293.99384, 84250.0], [294.96494, 87413.0], [296.99844, 481380.0], [298.0065, 151600.0], [311.01453, 119733.0], [313.01282, 181581.0], [327.99893, 299098.0], [341.00787, 2218540.0], [342.01566, 293721.0], [356.03104, 227870.0], [357.03922, 75786.0], [387.9765, 125383.0]]}, {"scannumber": "1625", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C4H8O4Cl3P", "inchikey": "NFACJZMKEDPNKN-VKHMYHEASA-N", "inchi": "", "smiles": "COP(=O)(C(C(Cl)(Cl)Cl)O)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"97.00512": "Theoretical m/z 97.004911, Mass diff 0 (2.15 ppm), SMILES O=P(O)OC, Annotation [CH5O3P+H]+, Rule of HR True", "112.99994": "Theoretical m/z 113.00037, Mass diff 0 (0 ppm), Formula CH6O4P", "127.01563": "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)CO, Annotation [C2H7O4P+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Trichlorfon", "retention_time": "2.242985", "precursor_mz": "256.9308", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[93.01007, 104589.0], [97.00512, 72293.0], [112.99994, 32292.0], [127.01563, 3150219.0]]}, {"scannumber": "2002", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C8H18NO4PS2", "inchikey": "LESVOLZBIFDZGS-ZETCQYMHSA-N", "inchi": "", "smiles": "CN=C(C(SCCSP(=O)(OC)OC)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"118.03215": "Theoretical m/z 118.032108, Mass diff 0 (0.36 ppm), SMILES OC(=NC)C(S)C, Annotation [C4H9NOS-H]+, Rule of HR True", "146.06366": "Theoretical m/z 146.063404, Mass diff 0 (1.75 ppm), SMILES OC(=NC)C(SCC)C, Annotation [C6H13NOS-H]+, Rule of HR True", "288.04907": "Theoretical m/z 288.04875, Mass diff 0 (1.11 ppm), SMILES O=P(OC)(OC)SCCSC(C(O)=NC)C, Annotation [C8H18NO4PS2+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Vamidothion", "retention_time": "2.914602", "precursor_mz": "288.0491", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[118.03215, 464396.0], [146.06366, 10321336.0], [288.04907, 1456244.0]]}, {"scannumber": "1209", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C7H14N2O4S", "inchikey": "YRRKLBAKDXSTNC-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(ON=CC(S(=O)(=O)C)(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"86.06018": "Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=CC(C)C, Annotation [C4H9NO-H]+, Rule of HR True", "106.03234": "Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS", "120.04782": "Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS", "148.04301": "Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C=N)(C)C, Annotation [C5H11NO2S-H]+, Rule of HR True", "166.05334": "Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C=NO)(C)C, Annotation [C5H11NO3S+H]+, Rule of HR True", "223.07454": "Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C=NOC(O)=NC)(C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Aldicarb sulfone", "retention_time": "1.483623", "precursor_mz": "223.075", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[86.06018, 763151.0], [106.03234, 330646.0], [120.04782, 16624.0], [148.03964, 11931.0], [148.04301, 1170924.0], [166.05334, 738329.0], [208.9567, 12192.0], [223.06381, 99297.0], [223.07454, 90546.0]]}, {"scannumber": "4766", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C20H30N2O5S", "inchikey": "FYZBOYWSHKHDMT-UHFFFAOYSA-N", "inchi": "", "smiles": "CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"90.03748": "Theoretical m/z 90.037197, Mass diff 0 (3.15 ppm), SMILES SNC(C)C, Annotation [C3H9NS-H]+, Rule of HR True", "102.00096": "Theoretical m/z 102.00136, Mass diff 0 (0 ppm), Formula C3H4NOS", "109.02874": "Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True", "111.08049": "Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O", "112.07591": "Theoretical m/z 112.075693, Mass diff 0 (1.94 ppm), SMILES O=CCCNC(C)C, Annotation [C6H13NO-3H]+, Rule of HR True", "115.05431": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.07085": "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES O=C(OCC)CCN, Annotation [C5H11NO2-H]+, Rule of HR True", "125.00558": "Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS", "133.0649": "Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True", "137.05998": "Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True", "143.04921": "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O", "149.04198": "Theoretical m/z 149.042496, Mass diff 0 (0 ppm), Formula C9H9S", "153.0369": "Theoretical m/z 153.037411, Mass diff 0 (0 ppm), Formula C8H9OS", "158.11797": "Theoretical m/z 158.117557, Mass diff 0 (2.61 ppm), SMILES O=C(OCC)CCNC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True", "161.06012": "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2", "162.0676": "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False", "167.01654": "Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S", "167.05246": "Theoretical m/z 167.053061, Mass diff 0 (0 ppm), Formula C9H11OS", "171.0114": "Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S", "177.03709": "Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS", "195.04765": "Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S"}, "num_peaks": "22", "compound_name": "Benfuracarb", "retention_time": "7.163228", "precursor_mz": "411.1956", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.03748, 30498.0], [102.00096, 69259.0], [109.02874, 31641.0], [111.08049, 29319.0], [112.07591, 44046.0], [115.05431, 43630.0], [116.07085, 30236.0], [125.00558, 53990.0], [133.0649, 58728.0], [137.05998, 23811.0], [143.04921, 51685.0], [144.05734, 107852.0], [149.04198, 61180.0], [153.0369, 175741.0], [158.11797, 70456.0], [161.06012, 99721.0], [162.0676, 971826.0], [167.01654, 45521.0], [167.05246, 131346.0], [171.0114, 23364.0], [177.03709, 172641.0], [195.04765, 2265269.0]]}, {"scannumber": "1209", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C7H14N2O4S", "inchikey": "CTJBHIROCMPUKL-HOITVRGQSA-N", "inchi": "", "smiles": "CN=C(ON=C(C(S(=O)(=O)C)C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"86.06018": "Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=C(C)CC, Annotation [C4H9NO-H]+, Rule of HR True", "106.03234": "Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS", "120.04782": "Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS", "148.04301": "Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C(=N)C)C, Annotation [C5H11NO2S-H]+, Rule of HR True", "166.05334": "Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C(=NO)C)C, Annotation [C5H11NO3S+H]+, Rule of HR True", "223.07454": "Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C(=NOC(O)=NC)C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Butoxycarboxim", "retention_time": "1.483623", "precursor_mz": "223.075", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[86.06018, 763151.0], [106.03234, 330646.0], [120.04782, 16624.0], [148.03964, 11931.0], [148.04301, 1170924.0], [166.05334, 738329.0], [208.9567, 12192.0], [223.06381, 99297.0], [223.07454, 90546.0]]}, {"scannumber": "4928", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C18H26N2O5S", "inchikey": "HAWJXYBZNNRMNO-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"87.02665": "Theoretical m/z 87.026846, Mass diff 0 (0 ppm), Formula C4H7S", "90.03748": "Theoretical m/z 90.037745, Mass diff 0 (0 ppm), Formula C3H8NS", "91.05442": "Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "95.04954": "Theoretical m/z 95.049139, Mass diff 0 (4.22 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "97.01102": "Theoretical m/z 97.011196, Mass diff 0 (0 ppm), Formula C5H5S", "105.0702": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04936": "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-H]+, Rule of HR True", "107.08593": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "109.02874": "Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True", "109.0651": "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True", "111.0808": "Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O", "115.05464": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06246": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.07032": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "121.06524": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "122.03665": "Theoretical m/z 122.036233, Mass diff 0 (3.42 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2]+, Rule of HR False", "123.04434": "Theoretical m/z 123.044058, Mass diff 0 (2.29 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2+H]+, Rule of HR True", "125.00596": "Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS", "131.04935": "Theoretical m/z 131.049142, Mass diff 0 (1.59 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-3H]+, Rule of HR True", "133.0649": "Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True", "134.07285": "Theoretical m/z 134.072617, Mass diff 0 (1.74 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O]+, Rule of HR False", "135.08093": "Theoretical m/z 135.080442, Mass diff 0 (3.61 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O+H]+, Rule of HR True", "137.05998": "Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True", "139.02167": "Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS", "139.05775": "Theoretical m/z 139.058146, Mass diff 0 (0 ppm), Formula C8H11S", "143.04967": "Theoretical m/z 143.04969, Mass diff -0.001 (0 ppm), Formula C10H7O", "145.0649": "Theoretical m/z 145.064788, Mass diff 0 (0.77 ppm), SMILES OC1=CC=CC(=C1)CC(C)C, Annotation [C10H14O-5H]+, Rule of HR True", "146.07314": "Theoretical m/z 146.072623, Mass diff 0.001 (3.54 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-2H]+, Rule of HR False", "147.04451": "Theoretical m/z 147.044061, Mass diff 0 (3.05 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-3H]+, Rule of HR True", "147.08089": "Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True", "149.00584": "Theoretical m/z 149.006111, Mass diff 0 (0 ppm), Formula C8H5OS", "149.04247": "Theoretical m/z 149.042496, Mass diff -0.001 (0 ppm), Formula C9H9S", "149.06004": "Theoretical m/z 149.059711, Mass diff 0 (2.21 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-H]+, Rule of HR True", "153.00082": "Theoretical m/z 153.001025, Mass diff 0 (0 ppm), Formula C7H5O2S", "153.0374": "Theoretical m/z 153.037411, Mass diff -0.001 (0 ppm), Formula C8H9OS", "161.06012": "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2", "162.0676": "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False", "163.07562": "Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-H]+, Rule of HR True", "164.08348": "Theoretical m/z 164.083176, Mass diff 0 (1.85 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2]+, Rule of HR False", "165.09103": "Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2+H]+, Rule of HR True", "167.01654": "Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S", "167.05304": "Theoretical m/z 167.053061, Mass diff -0.001 (0 ppm), Formula C9H11OS", "171.0114": "Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S", "177.03709": "Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS", "195.04765": "Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S"}, "num_peaks": "49", "compound_name": "Furathiocarb", "retention_time": "7.19165", "precursor_mz": "383.1642", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[87.02665, 170322.0], [90.03748, 426298.0], [91.05442, 232061.0], [95.04954, 175219.0], [97.01102, 504855.0], [105.0702, 848188.0], [107.04936, 404555.0], [107.08593, 329012.0], [109.02874, 370826.0], [109.0651, 289619.0], [111.0808, 200502.0], [115.05464, 651489.0], [116.06246, 367386.0], [117.07032, 300497.0], [118.07793, 135317.0], [121.06524, 216247.0], [122.03665, 593314.0], [123.04434, 862460.0], [125.00596, 4842440.0], [131.04935, 572523.0], [133.0649, 1461373.0], [134.01871, 277355.0], [134.07285, 254631.0], [135.08093, 991426.0], [137.05998, 186090.0], [139.02167, 356706.0], [139.05775, 475631.0], [143.04967, 427124.0], [144.05734, 1163702.0], [145.0649, 273080.0], [146.07314, 822073.0], [147.04451, 460929.0], [147.08089, 234097.0], [149.00584, 154496.0], [149.04247, 1446405.0], [149.06004, 3536863.0], [153.00082, 192002.0], [153.0374, 1282857.0], [161.06012, 1492726.0], [162.0676, 9461931.0], [163.07562, 216378.0], [164.08348, 6924294.0], [165.09103, 228313.0], [167.01654, 354658.0], [167.05304, 10929155.0], [171.0114, 128914.0], [177.03709, 3978125.0], [180.02414, 213051.0], [195.04765, 11849349.0]]}, {"scannumber": "3333", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C10H11N3OS", "inchikey": "RRVIAQKBTUQODI-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(N(c1nc2c(s1)cccc2)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "109.01102": "Theoretical m/z 109.010646, Mass diff 0 (3.43 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True", "124.02193": "Theoretical m/z 124.021549, Mass diff 0 (3.07 ppm), SMILES SC=1C=CC=CC1N, Annotation [C6H7NS-H]+, Rule of HR True", "163.03316": "Theoretical m/z 163.032444, Mass diff 0.001 (4.39 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S-H]+, Rule of HR True", "165.04836": "Theoretical m/z 165.048094, Mass diff 0 (1.61 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S+H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Methabenzthiazuron", "retention_time": "6.711947", "precursor_mz": "222.0702", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.0498, 456372.0], [109.01102, 367319.0], [123.01394, 375280.0], [124.02193, 2568680.0], [132.06825, 123566.0], [150.02492, 9399192.0], [163.03316, 152108.0], [165.04836, 9598566.0]]}, {"scannumber": "1984", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C9H16N4OS", "inchikey": "HBPDKDSFLXWOAE-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(N(c1nnc(s1)C(C)(C)C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"88.0219": "Theoretical m/z 88.021547, Mass diff 0 (4.01 ppm), SMILES SCN(C)C, Annotation [C3H9NS-3H]+, Rule of HR True", "89.01719": "Theoretical m/z 89.016796, Mass diff 0 (4.43 ppm), SMILES N=C(S)NC, Annotation [C2H6N2S-H]+, Rule of HR True", "101.04233": "Theoretical m/z 101.041948, Mass diff 0 (3.78 ppm), SMILES SCC(C)(C)C, Annotation [C5H12S-3H]+, Rule of HR True", "116.0279": "Theoretical m/z 116.027693, Mass diff 0 (1.79 ppm), SMILES N=1N=C(SC1)NC, Annotation [C3H5N3S+H]+, Rule of HR True", "141.04826": "Theoretical m/z 141.048099, Mass diff 0 (1.14 ppm), SMILES N=1N=C(SC1)C(C)(C)C, Annotation [C6H10N2S-H]+, Rule of HR True", "142.04346": "Theoretical m/z 142.043344, Mass diff 0 (0.82 ppm), SMILES N=CSCN(C=NC)C, Annotation [C5H11N3S-3H]+, Rule of HR True", "156.05936": "Theoretical m/z 156.058994, Mass diff 0 (2.35 ppm), SMILES N=1N=C(SC1N)C(C)(C)C, Annotation [C6H11N3S-H]+, Rule of HR True", "172.09081": "Theoretical m/z 172.0903, Mass diff 0.001 (2.97 ppm), SMILES N=1N=C(SC1NC)C(C)(C)C, Annotation [C7H13N3S+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Tebuthiuron", "retention_time": "4.241355", "precursor_mz": "229.1121", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[88.0219, 230604.0], [89.01719, 2030070.0], [101.04233, 435137.0], [116.0279, 20609154.0], [141.04826, 319289.0], [142.04346, 1851694.0], [156.05936, 1133851.0], [157.06721, 6762498.0], [172.09081, 12592908.0]]}, {"scannumber": "2185", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C9H8N4OS", "inchikey": "HFCYZXMHUIHAQI-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1ccccc1)Nc1cnns1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"92.04957": "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "102.0123": "Theoretical m/z 102.012045, Mass diff 0 (2.5 ppm), SMILES N1=NC=C(S1)N, Annotation [C2H3N3S+H]+, Rule of HR True", "105.04477": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "127.99126": "Theoretical m/z 127.991302, Mass diff 0 (0.32 ppm), SMILES N=C(O)NC(SN)=C, Annotation [C3H7N3OS-5H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Thidiazuron", "retention_time": "4.909884", "precursor_mz": "221.0497", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.04957, 154355.0], [94.0652, 188105.0], [95.04929, 172328.0], [102.0123, 2547264.0], [105.04477, 127605.0], [120.04464, 76344.0], [127.99126, 615346.0]]}, {"scannumber": "2307", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C11H15NO2S", "inchikey": "HEZNVIYQEUHLNI-UHFFFAOYSA-N", "inchi": "", "smiles": "CCSCc1ccccc1OC(=NC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"95.04929": "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "107.04936": "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC=1C=CC=CC1C, Annotation [C7H8O-H]+, Rule of HR True", "120.08101": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "134.0966": "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N"}, "num_peaks": "6", "compound_name": "Ethiofencarb", "retention_time": "5.074083", "precursor_mz": "226.09", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[95.04929, 42106.0], [105.04477, 32913.0], [107.04936, 243964.0], [120.08101, 4266.0], [134.0966, 5759.0], [147.93529, 2678.0]]}, {"scannumber": "2724", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C11H15NO2S", "inchikey": "YFBPRJGDJKVWAH-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1cc(C)c(c(c1)C)SC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"121.06488": "Theoretical m/z 121.064792, Mass diff 0 (0.72 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O-H]+, Rule of HR True", "122.07284": "Theoretical m/z 122.072617, Mass diff 0 (1.82 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O]+, Rule of HR False", "169.06853": "Theoretical m/z 169.068159, Mass diff 0 (2.19 ppm), SMILES OC=1C=C(C(SC)=C(C1)C)C, Annotation [C9H12OS+H]+, Rule of HR True", "226.08951": "Theoretical m/z 226.089628, Mass diff 0 (0.52 ppm), SMILES OC(=NC)OC=1C=C(C(SC)=C(C1)C)C, Annotation [C11H15NO2S+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Methiocarb", "retention_time": "6.352629", "precursor_mz": "226.0899", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[121.06488, 799606.0], [122.07284, 96691.0], [169.06853, 4882474.0], [226.08951, 145633.0]]}, {"scannumber": "1753", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C12H15NO3", "inchikey": "DUEPRVBVGDRKAG-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1cccc2c1OC(C2)(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05442": "Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "95.04929": "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "105.03379": "Theoretical m/z 105.033494, Mass diff 0 (2.82 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-3H]+, Rule of HR True", "111.04436": "Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True", "119.04944": "Theoretical m/z 119.049142, Mass diff 0 (2.5 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-3H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "123.04434": "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OCOC=1C=CC=CC1, Annotation [C7H8O2-H]+, Rule of HR True", "137.05997": "Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES OCOC1=CC=CC(=C1)C, Annotation [C8H10O2-H]+, Rule of HR True", "147.08089": "Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True"}, "num_peaks": "10", "compound_name": "Carbofuran", "retention_time": "4.14677", "precursor_mz": "222.1128", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05442, 804154.0], [95.04929, 737907.0], [105.03379, 225770.0], [105.04506, 153330.0], [111.04436, 105844.0], [119.04944, 164758.0], [119.0857, 227890.0], [123.04434, 10121862.0], [137.05997, 448261.0], [147.08089, 104307.0]]}, {"scannumber": "4866", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C15H15N2O2Cl", "inchikey": "IVUXTESCPZUGJC-UHFFFAOYSA-N", "inchi": "", "smiles": "Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"94.04169": "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "106.06546": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "118.06519": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "119.07315": "Theoretical m/z 119.073499, Mass diff 0 (0 ppm), Formula C8H9N", "120.081": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "126.99488": "Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True", "128.06239": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.01042": "Theoretical m/z 129.010176, Mass diff 0 (1.89 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True", "139.00583": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "145.0649": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "146.06033": "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO", "147.06796": "Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO", "149.01559": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "154.06534": "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N", "155.06065": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "155.07309": "Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N", "163.03091": "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl", "163.08679": "Theoretical m/z 163.086582, Mass diff 0 (1.28 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O-H]+, Rule of HR True", "175.03131": "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl", "182.05989": "Theoretical m/z 182.060037, Mass diff 0 (0.81 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-3H]+, Rule of HR True", "183.06813": "Theoretical m/z 183.067862, Mass diff 0 (1.46 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-2H]+, Rule of HR False", "190.04181": "Theoretical m/z 190.042352, Mass diff 0 (0 ppm), Formula C11H9ClN", "191.02574": "Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO", "211.06313": "Theoretical m/z 211.062781, Mass diff 0 (1.65 ppm), SMILES O=CNC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C13H11NO2-2H]+, Rule of HR False", "218.03699": "Theoretical m/z 218.036716, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO-H]+, Rule of HR True", "219.04449": "Theoretical m/z 219.044541, Mass diff 0 (0.23 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO]+, Rule of HR False", "246.03224": "Theoretical m/z 246.031635, Mass diff 0.001 (2.46 ppm), SMILES O=CNC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1, Annotation [C13H10ClNO2-H]+, Rule of HR True"}, "num_peaks": "34", "compound_name": "Chloroxuron", "retention_time": "6.824893", "precursor_mz": "291.09", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[94.04169, 27706.0], [98.99973, 58512.0], [106.06546, 243512.0], [118.06519, 562204.0], [119.07315, 45536.0], [120.081, 78773.0], [126.99488, 83528.0], [128.06239, 310868.0], [129.01042, 87060.0], [139.00583, 288886.0], [145.0649, 99810.0], [146.06033, 24021.0], [147.06796, 35662.0], [149.01559, 36207.0], [152.00261, 21619.0], [154.06534, 101982.0], [155.06065, 198243.0], [155.07309, 108829.0], [163.03091, 1196885.0], [163.08679, 138657.0], [164.09476, 19883.0], [168.05711, 61850.0], [173.50755, 33783.0], [175.03131, 42262.0], [182.05989, 34322.0], [183.06813, 160230.0], [190.04181, 279261.0], [191.02574, 49125.0], [211.06313, 28451.0], [218.03699, 1977628.0], [219.04449, 20961.0], [233.15379, 75598.0], [246.03224, 40845.0], [249.18484, 96150.0]]}, {"scannumber": "2586", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C10H13N2OCl", "inchikey": "JXCGFZXSOMJFOA-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1ccc(c(c1)Cl)C)N(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03883": "Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "96.04461": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "104.04956": "Theoretical m/z 104.049478, Mass diff 0 (0.79 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-3H]+, Rule of HR True", "105.04477": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "105.05748": "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-2H]+, Rule of HR False", "113.01541": "Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "125.01533": "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True", "132.04463": "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-3H]+, Rule of HR True", "133.05254": "Theoretical m/z 133.052222, Mass diff 0 (2.39 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-2H]+, Rule of HR False", "140.02612": "Theoretical m/z 140.026157, Mass diff 0 (0.26 ppm), SMILES ClC1=CC(N)=CC=C1C, Annotation [C7H8ClN-H]+, Rule of HR True", "153.02165": "Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2", "168.02145": "Theoretical m/z 168.021076, Mass diff 0 (2.23 ppm), SMILES ClC1=CC(N=CO)=CC=C1C, Annotation [C8H8ClNO-H]+, Rule of HR True"}, "num_peaks": "14", "compound_name": "Chlortoluron", "retention_time": "5.193264", "precursor_mz": "213.0795", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03883, 57032.0], [95.04929, 125786.0], [96.04461, 17062.0], [98.99973, 31149.0], [104.04956, 355337.0], [105.04477, 72262.0], [105.05748, 49060.0], [113.01541, 282031.0], [125.01533, 380427.0], [132.04463, 44913.0], [133.05254, 86668.0], [140.02612, 1662428.0], [153.02165, 91587.0], [168.02145, 83345.0]]}, {"scannumber": "2273", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C11H22N2O", "inchikey": "DQZCVNGCTZLGAQ-UHFFFAOYSA-N", "inchi": "", "smiles": "CN(C(=NC1CCCCCCC1)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.07108": "Theoretical m/z 89.070936, Mass diff 0 (1.62 ppm), SMILES N=C(O)N(C)C, Annotation [C3H8N2O+H]+, Rule of HR True", "111.11694": "Theoretical m/z 111.116825, Mass diff 0 (1.04 ppm), SMILES C1CCCCCCC1, Annotation [C8H16-H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Cycluron", "retention_time": "5.00998", "precursor_mz": "199.1809", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.07108, 1303776.0], [111.11694, 18709.0], [147.92079, 14411.0], [147.93768, 15209.0]]}, {"scannumber": "3582", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C14H21NO4", "inchikey": "LNJNFVJKDJYTEU-UHFFFAOYSA-N", "inchi": "", "smiles": "CCOc1cc(ccc1OCC)N=C(OC(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"152.07103": "Theoretical m/z 152.070606, Mass diff 0 (2.79 ppm), SMILES OC1=CC(N)=CC=C1OCC, Annotation [C8H11NO2-H]+, Rule of HR True", "180.06563": "Theoretical m/z 180.065525, Mass diff 0 (0.58 ppm), SMILES OC(O)=NC1=CC=C(OCC)C=C1, Annotation [C9H11NO3-H]+, Rule of HR True", "180.10194": "Theoretical m/z 180.101911, Mass diff 0 (0.16 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C)C, Annotation [C10H13NO2+H]+, Rule of HR True", "198.0762": "Theoretical m/z 198.076078, Mass diff 0 (0.61 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(O)=C1, Annotation [C9H11NO4+H]+, Rule of HR True", "208.09682": "Theoretical m/z 208.09682, Mass diff 0 (0 ppm), SMILES OC=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO3-H]+, Rule of HR True", "226.10776": "Theoretical m/z 226.107389, Mass diff 0 (1.64 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO4+H]+, Rule of HR True", "268.15411": "Theoretical m/z 268.154341, Mass diff 0 (0.86 ppm), SMILES OC(=NC1=CC=C(OCC)C(OCC)=C1)OC(C)C, Annotation [C14H21NO4+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Diethofencarb", "retention_time": "6.124817", "precursor_mz": "268.1547", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[152.07103, 98482.0], [180.06563, 117586.0], [180.10194, 441784.0], [198.0762, 507187.0], [208.09682, 172166.0], [226.10776, 6612320.0], [268.15411, 115526.0]]}, {"scannumber": "5619", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C14H9N2O2ClF2", "inchikey": "QQQYTWIFVNKMRW-UHFFFAOYSA-N", "inchi": "", "smiles": "O=C(Nc1ccc(cc1)Cl)N=C(c1c(F)cccc1F)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"141.01498": "Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O", "158.04167": "Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True", "311.03952": "Theoretical m/z 311.03935, Mass diff 0 (0.55 ppm), SMILES O=C(N=C(O)C=1C(F)=CC=CC1F)NC2=CC=C(Cl)C=C2, Annotation [C14H9ClF2N2O2+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Diflubenzuron", "retention_time": "6.959446", "precursor_mz": "311.0396", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[141.01498, 340685.0], [158.04167, 9035608.0], [311.03952, 2283440.0]]}, {"scannumber": "3192", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C9H10N2OCl2", "inchikey": "XMTQQYYKAHVGBJ-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1ccc(c(c1)Cl)Cl)N(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"123.99487": "Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True", "125.00295": "Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False", "132.96072": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "159.97182": "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True", "172.96721": "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2", "187.96654": "Theoretical m/z 187.966449, Mass diff 0 (0.48 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Diuron", "retention_time": "5.711479", "precursor_mz": "233.0248", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[123.99487, 30141.0], [125.00295, 82231.0], [132.96072, 233186.0], [151.03258, 25890.0], [152.99777, 66942.0], [159.97182, 940217.0], [172.96721, 73012.0], [187.96654, 38425.0]]}, {"scannumber": "1320", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C11H13NO4", "inchikey": "SDKQRNRRDYRQKY-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1ccccc1C1OCCO1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"95.04929": "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "123.04434": "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC=1C=CC=CC1CO, Annotation [C7H8O2-H]+, Rule of HR True", "162.05486": "Theoretical m/z 162.054956, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True", "167.07042": "Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC=1C=CC=CC1C2OCCO2, Annotation [C9H10O3+H]+, Rule of HR True"}, "num_peaks": "6", "compound_name": "Dioxacarb", "retention_time": "2.808769", "precursor_mz": "224.092", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[95.04929, 26554.0], [123.04434, 805609.0], [162.05486, 264649.0], [167.07042, 1519113.0], [208.95668, 21966.0], [224.12801, 18664.0]]}, {"scannumber": "1667", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C11H13NO4", "inchikey": "XEGGRYVFLWGFHI-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1cccc2c1OC(O2)(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"109.02843": "Theoretical m/z 109.028408, Mass diff 0 (0.2 ppm), SMILES OC1=CC=CC(O)=C1, Annotation [C6H6O2-H]+, Rule of HR True", "167.07042": "Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC1=CC=CC=2OC(OC12)(C)C, Annotation [C9H10O3+H]+, Rule of HR True", "224.092": "Theoretical m/z 224.091734, Mass diff 0 (1.19 ppm), SMILES OC(=NC)OC1=CC=CC=2OC(OC12)(C)C, Annotation [C11H13NO4+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Bendiocarb", "retention_time": "4.036841", "precursor_mz": "224.092", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[109.02843, 576717.0], [167.07042, 2075283.0], [224.092, 50305.0], [224.12801, 22894.0]]}, {"scannumber": "2735", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C12H17NO2", "inchikey": "DIRFUJHNVNOBMY-VIFPVBQESA-N", "inchi": "", "smiles": "CCC(c1ccccc1OC(=NC)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"95.04929": "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "151.1118": "Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=CC=CC1C(C)CC, Annotation [C10H14O+H]+, Rule of HR True", "152.07103": "Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True", "208.13309": "Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)CC, Annotation [C12H17NO2+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Fenobucarb", "retention_time": "5.279047", "precursor_mz": "208.1339", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[95.04929, 2304002.0], [151.1118, 339052.0], [152.07103, 1283617.0], [208.13309, 261671.0], [208.15242, 67196.0]]}, {"scannumber": "7794", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C21H11N2O3ClF6", "inchikey": "RYLHNOVXKPXDIP-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)N=C(c1c(F)cccc1F)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"140.03102": "Theoretical m/z 140.030628, Mass diff 0 (2.8 ppm), SMILES FC1=CC=CC(F)=C1C=N, Annotation [C7H5F2N-H]+, Rule of HR True", "141.01498": "Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O", "158.04167": "Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True", "306.03055": "Theoretical m/z 306.030348, Mass diff 0 (0.66 ppm), SMILES FC1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1N, Annotation [C13H8ClF4NO+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Flufenoxuron", "retention_time": "7.258582", "precursor_mz": "489.044", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[140.03102, 198040.0], [141.01498, 8731300.0], [141.02489, 125031.0], [158.04167, 5469943.0], [306.03055, 226666.0], [326.76685, 460767.0], [328.76389, 301405.0], [407.68225, 401379.0], [409.68002, 103253.0]]}, {"scannumber": "1879", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C10H11N2OF3", "inchikey": "RZILCCPWPBTYDO-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1cccc(c1)C(F)(F)F)N(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"133.02617": "Theoretical m/z 133.02651, Mass diff 0 (0 ppm), Formula C6H4F3", "140.03056": "Theoretical m/z 140.030633, Mass diff 0 (0.52 ppm), SMILES FC(F)C=1C=CC=C(N)C1, Annotation [C7H7F2N-3H]+, Rule of HR True", "141.02579": "Theoretical m/z 141.02643, Mass diff 0 (0 ppm), Formula C6H3F2N2", "145.02599": "Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True", "160.037": "Theoretical m/z 160.036853, Mass diff 0 (0.92 ppm), SMILES FC(F)(F)C=1C=CC=C(N)C1, Annotation [C7H6F3N-H]+, Rule of HR True", "163.0365": "Theoretical m/z 163.037074, Mass diff 0 (0 ppm), Formula C7H6F3O", "168.02554": "Theoretical m/z 168.025552, Mass diff 0 (0.07 ppm), SMILES FC(F)C=1C=CC=C(N=CO)C1, Annotation [C8H7F2NO-3H]+, Rule of HR True", "173.03194": "Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2", "178.04784": "Theoretical m/z 178.047974, Mass diff 0 (0 ppm), Formula C7H7F3NO", "188.03226": "Theoretical m/z 188.031772, Mass diff 0 (2.59 ppm), SMILES FC(F)(F)C=1C=CC=C(N=CO)C1, Annotation [C8H6F3NO-H]+, Rule of HR True", "192.06305": "Theoretical m/z 192.063624, Mass diff 0 (0 ppm), Formula C8H9F3NO"}, "num_peaks": "14", "compound_name": "Fluometuron", "retention_time": "4.295248", "precursor_mz": "233.0903", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[133.02617, 72647.0], [140.03056, 412576.0], [141.02579, 30382.0], [145.02599, 1001995.0], [148.03093, 43335.0], [160.03375, 16242.0], [160.037, 1435798.0], [163.0365, 19807.0], [168.02554, 576288.0], [173.03194, 272722.0], [173.50755, 34131.0], [178.04784, 113811.0], [188.03226, 109696.0], [192.06305, 82452.0]]}, {"scannumber": "3521", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C12H10N3OCl", "inchikey": "GPXLRLUVLMHHIK-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1ccccc1)Nc1ccnc(c1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"93.04498": "Theoretical m/z 93.044727, Mass diff 0 (2.72 ppm), SMILES N=1C=CC(N)=CC1, Annotation [C5H6N2-H]+, Rule of HR True", "94.06544": "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True", "111.05567": "Theoretical m/z 111.055838, Mass diff 0 (0 ppm), Formula C5H7N2O", "129.02182": "Theoretical m/z 129.021406, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC(N)=C1, Annotation [C5H5ClN2+H]+, Rule of HR True", "155.00107": "Theoretical m/z 155.001215, Mass diff 0 (0 ppm), Formula C6H4ClN2O"}, "num_peaks": "6", "compound_name": "Forchlorfenuron", "retention_time": "6.068144", "precursor_mz": "248.0593", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[93.04498, 1144138.0], [94.06544, 222850.0], [111.05567, 15214406.0], [129.02182, 20609304.0], [137.03458, 1954463.0], [155.00107, 2962225.0]]}, {"scannumber": "1109", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C12H15NO4", "inchikey": "RHSUJRQZTQNSLL-JTQLQIEISA-N", "inchi": "", "smiles": "CN=C(Oc1cccc2c1OC(C2O)(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"135.08051": "Theoretical m/z 135.080448, Mass diff 0 (0.46 ppm), SMILES O(C=1C=CC=CC1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True", "163.07562": "Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1C=2C=CC=CC2OC1(C)C, Annotation [C10H12O2-H]+, Rule of HR True", "181.08611": "Theoretical m/z 181.08592, Mass diff 0 (1.05 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C10H12O3+H]+, Rule of HR True", "207.06541": "Theoretical m/z 207.065734, Mass diff 0 (0 ppm), Formula C11H11O4", "220.09669": "Theoretical m/z 220.09682, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C12H15NO3-H]+, Rule of HR True", "238.10802": "Theoretical m/z 238.107389, Mass diff 0.001 (2.65 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C12H15NO4+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "3-Hydroxycarbofuran", "retention_time": "2.534817", "precursor_mz": "238.1075", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[135.08051, 61121.0], [163.07562, 1270756.0], [181.08611, 3459316.0], [207.06541, 67306.0], [208.95668, 38515.0], [220.09669, 446913.0], [238.10802, 398788.0]]}, {"scannumber": "7519", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C22H17N3O7ClF3", "inchikey": "VBCVPMMZEGZULK-NRFANRHFSA-N", "inchi": "", "smiles": "COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"104.04956": "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N", "127.04175": "Theoretical m/z 127.042199, Mass diff 0 (0 ppm), Formula C9H5N", "128.06201": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "132.04463": "Theoretical m/z 132.044939, Mass diff 0 (0 ppm), Formula C8H6NO", "134.0237": "Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2", "137.0152": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "142.06526": "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N", "149.01559": "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C2C(=C1)CCC2, Annotation [C9H9Cl-3H]+, Rule of HR True", "150.0106": "Theoretical m/z 150.011052, Mass diff 0 (0 ppm), Formula C8H5ClN", "155.06065": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "160.05058": "Theoretical m/z 160.051087, Mass diff 0 (0 ppm), Formula C8H6N3O", "162.01057": "Theoretical m/z 162.010507, Mass diff 0 (0.39 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-3H]+, Rule of HR True", "163.01862": "Theoretical m/z 163.018332, Mass diff 0 (1.77 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-2H]+, Rule of HR False", "163.03091": "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl", "164.02652": "Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-H]+, Rule of HR True", "165.03412": "Theoretical m/z 165.033982, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN]+, Rule of HR False", "167.0258": "Theoretical m/z 167.025821, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C2C(=C1)CC(O)C2, Annotation [C9H9ClO-H]+, Rule of HR True", "168.02145": "Theoretical m/z 168.022072, Mass diff 0 (0 ppm), Formula C3H4F2N3O3", "174.99464": "Theoretical m/z 174.994521, Mass diff 0 (0.68 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-5H]+, Rule of HR True", "177.01054": "Theoretical m/z 177.010171, Mass diff 0 (2.08 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-3H]+, Rule of HR True", "177.03394": "Theoretical m/z 177.03404, Mass diff 0 (0 ppm), Formula C13H5O", "179.02611": "Theoretical m/z 179.025821, Mass diff 0 (1.61 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-H]+, Rule of HR True", "180.02089": "Theoretical m/z 180.021076, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO-H]+, Rule of HR True", "182.03682": "Theoretical m/z 182.036726, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO+H]+, Rule of HR True", "189.02151": "Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2", "190.00526": "Theoretical m/z 190.005416, Mass diff 0 (0.82 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-5H]+, Rule of HR True", "190.04744": "Theoretical m/z 190.047738, Mass diff 0 (0 ppm), Formula C7H10O6", "194.03688": "Theoretical m/z 194.036716, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-H]+, Rule of HR True", "195.02061": "Theoretical m/z 195.02074, Mass diff 0 (0.67 ppm), SMILES O=CC1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO2-H]+, Rule of HR True", "203.01863": "Theoretical m/z 203.018866, Mass diff 0 (1.16 ppm), SMILES O=CNC1=CC=C(OC(F)(F)F)C=C1, Annotation [C8H6F3NO2-2H]+, Rule of HR False", "204.00897": "Theoretical m/z 204.008496, Mass diff 0 (2.33 ppm), SMILES ClC=1C=CC=2C3=NNCOC3CC2C1, Annotation [C10H9ClN2O-4H]+, Rule of HR False", "207.02065": "Theoretical m/z 207.02073, Mass diff 0 (0.39 ppm), SMILES O=C(OC)C1CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO2-3H]+, Rule of HR True", "208.01628": "Theoretical m/z 208.015979, Mass diff 0 (1.44 ppm), SMILES O=CC1(O)C(=N)C2=CC=C(Cl)C=C2C1, Annotation [C10H8ClNO2-H]+, Rule of HR True", "215.04312": "Theoretical m/z 215.043474, Mass diff 0 (0 ppm), Formula C5H12ClN2O5", "217.01668": "Theoretical m/z 217.016865, Mass diff 0 (0 ppm), Formula C11H6ClN2O", "218.04218": "Theoretical m/z 218.042337, Mass diff 0 (0.72 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NCOC, Annotation [C9H10F3NO2-3H]+, Rule of HR True", "219.03232": "Theoretical m/z 219.032516, Mass diff 0 (0 ppm), Formula C11H8ClN2O", "223.01553": "Theoretical m/z 223.015649, Mass diff 0 (0.53 ppm), SMILES O=C(OC)C1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO3-3H]+, Rule of HR True"}, "num_peaks": "38", "compound_name": "Indoxacarb", "retention_time": "7.23968", "precursor_mz": "528.0795", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[104.04956, 303700.0], [127.04175, 99545.0], [128.06201, 117126.0], [132.04463, 290691.0], [134.0237, 264912.0], [137.0152, 94534.0], [142.06526, 75186.0], [149.01559, 214826.0], [150.0106, 1405054.0], [155.06065, 232073.0], [160.05058, 254333.0], [162.01057, 1521152.0], [163.01862, 86648.0], [163.03091, 132653.0], [164.02652, 208730.0], [165.03412, 90438.0], [167.0258, 357529.0], [168.02145, 1690027.0], [174.99464, 101678.0], [177.01054, 92638.0], [177.03394, 231314.0], [179.02611, 358184.0], [180.02089, 413839.0], [182.03682, 119810.0], [189.02151, 643960.0], [190.00526, 1446936.0], [190.04744, 486518.0], [194.03688, 93119.0], [195.02061, 551503.0], [203.01863, 7362278.0], [204.00897, 308332.0], [207.02065, 269934.0], [208.01628, 221573.0], [215.04312, 81774.0], [217.01668, 489943.0], [218.04218, 536326.0], [219.03232, 457473.0], [223.01553, 87858.0]]}, {"scannumber": "3798", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C18H28N2O3", "inchikey": "NWUWYYSKZYIQAE-WMCAAGNKSA-N", "inchi": "", "smiles": "CC(OC(=NC(C(=NC(c1ccc(cc1)C)C)O)C(C)C)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"116.07085": "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NC)OC(C)C, Annotation [C5H11NO2-H]+, Rule of HR True", "117.10262": "Theoretical m/z 117.10224, Mass diff 0 (3.25 ppm), SMILES N=C(O)C(N)C(C)C, Annotation [C5H12N2O+H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=C(C=CC1C)CC, Annotation [C9H12-H]+, Rule of HR True", "144.06569": "Theoretical m/z 144.065515, Mass diff 0 (1.22 ppm), SMILES OC(=NCCO)OC(C)C, Annotation [C6H13NO3-3H]+, Rule of HR True", "158.11795": "Theoretical m/z 158.117557, Mass diff 0 (2.48 ppm), SMILES OC(=NCC(C)C)OC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True", "161.09248": "Theoretical m/z 161.09207, Mass diff 0 (2.55 ppm), SMILES N=C(O)CN=C(O)OC(C)C, Annotation [C6H12N2O3+H]+, Rule of HR True", "186.11298": "Theoretical m/z 186.113018, Mass diff -0.001 (0 ppm), Formula C9H16NO3", "203.13902": "Theoretical m/z 203.139021, Mass diff 0 (0 ppm), SMILES N=C(O)C(N=C(O)OC(C)C)C(C)C, Annotation [C9H18N2O3+H]+, Rule of HR True", "321.21719": "Theoretical m/z 321.217268, Mass diff 0 (0.24 ppm), SMILES OC(=NC(C(O)=NC(C1=CC=C(C=C1)C)C)C(C)C)OC(C)C, Annotation [C18H28N2O3+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Iprovalicarb", "retention_time": "6.291288", "precursor_mz": "321.218", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[116.07085, 2061421.0], [117.10262, 213026.0], [119.0857, 8088768.0], [144.06569, 976637.0], [158.11795, 349762.0], [161.09248, 110448.0], [186.11298, 1809182.0], [203.13902, 3619220.0], [321.21719, 658523.0]]}, {"scannumber": "2221", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C12H18N2O", "inchikey": "PUIYMUZLKQOUOZ-UHFFFAOYSA-N", "inchi": "", "smiles": "O=C(N(C)C)Nc1ccc(cc1)C(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05442": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.04957": "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "93.07003": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "103.05439": "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True", "104.0621": "Theoretical m/z 104.062048, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-2H]+, Rule of HR False", "105.04477": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "105.06991": "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True", "106.06517": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "107.08563": "Theoretical m/z 107.085524, Mass diff 0 (0.99 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10+H]+, Rule of HR True", "108.08108": "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N", "109.0651": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "115.05431": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06998": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.06519": "Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-3H]+, Rule of HR True", "119.0606": "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2", "119.07315": "Theoretical m/z 119.072951, Mass diff 0 (1.67 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-2H]+, Rule of HR False", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES O=CNC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "134.0966": "Theoretical m/z 134.096424, Mass diff 0 (1.31 ppm), SMILES NC1=CC=C(C=C1)C(C)C, Annotation [C9H13N-H]+, Rule of HR True", "137.09615": "Theoretical m/z 137.09664, Mass diff 0 (0 ppm), Formula C9H13O", "147.0919": "Theoretical m/z 147.092223, Mass diff 0 (0 ppm), Formula C9H11N2", "162.09142": "Theoretical m/z 162.091343, Mass diff 0 (0.48 ppm), SMILES O=CNC1=CC=C(C=C1)C(C)C, Annotation [C10H13NO-H]+, Rule of HR True", "165.10242": "Theoretical m/z 165.102232, Mass diff 0 (1.14 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O+H]+, Rule of HR True"}, "num_peaks": "27", "compound_name": "Isoproturon", "retention_time": "4.953308", "precursor_mz": "207.1494", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05442, 804905.0], [92.04957, 254047.0], [93.0575, 33128.0], [93.07003, 116103.0], [94.06519, 63492.0], [95.04929, 164116.0], [103.05439, 51947.0], [104.0621, 43995.0], [105.04477, 78368.0], [105.06991, 101627.0], [106.06517, 86652.0], [107.08415, 19657.0], [107.08563, 575392.0], [108.08108, 26529.0], [109.0651, 34575.0], [115.05431, 109513.0], [117.06998, 312366.0], [118.06519, 123299.0], [119.0606, 36796.0], [119.07315, 606574.0], [120.04464, 242145.0], [132.08089, 72884.0], [134.0966, 1730390.0], [137.09615, 58215.0], [147.0919, 129941.0], [162.09142, 42617.0], [165.10242, 74899.0]]}, {"scannumber": "3991", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C9H10N2O2Cl2", "inchikey": "XKJMBINCVNINCA-UHFFFAOYSA-N", "inchi": "", "smiles": "CON(C(=Nc1ccc(c(c1)Cl)Cl)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"123.99524": "Theoretical m/z 123.994851, Mass diff 0 (3.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True", "125.00295": "Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False", "126.01085": "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True", "127.0187": "Theoretical m/z 127.018327, Mass diff 0 (2.94 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False", "132.96072": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.00574": "Theoretical m/z 142.005966, Mass diff 0 (0 ppm), Formula C6H5ClNO", "153.02165": "Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2", "159.97182": "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True", "160.97951": "Theoretical m/z 160.979356, Mass diff 0 (0.96 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N]+, Rule of HR False", "165.02161": "Theoretical m/z 165.021402, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(N=CNC)C=C1, Annotation [C8H9ClN2-3H]+, Rule of HR True", "167.0009": "Theoretical m/z 167.001215, Mass diff 0 (0 ppm), Formula C7H4ClN2O", "173.98759": "Theoretical m/z 173.987181, Mass diff 0 (2.35 ppm), SMILES ClC1=CC=C(N=C)C=C1Cl, Annotation [C7H5Cl2N+H]+, Rule of HR True", "181.0168": "Theoretical m/z 181.016321, Mass diff 0 (2.65 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1, Annotation [C8H9ClN2O-3H]+, Rule of HR True", "216.99352": "Theoretical m/z 216.993, Mass diff 0.001 (2.4 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1Cl, Annotation [C8H8Cl2N2O-H]+, Rule of HR True"}, "num_peaks": "17", "compound_name": "Linuron", "retention_time": "6.428301", "precursor_mz": "249.0202", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[123.99524, 160993.0], [125.00295, 934482.0], [126.01085, 53171.0], [127.0187, 34132.0], [132.96072, 2098030.0], [133.96875, 42332.0], [142.00574, 58394.0], [153.02165, 907640.0], [154.02942, 31975.0], [159.97182, 1453641.0], [160.97951, 1564652.0], [165.02161, 76894.0], [167.0009, 34764.0], [173.98759, 32777.0], [181.0168, 457538.0], [182.02429, 570846.0], [216.99352, 182540.0]]}, {"scannumber": "2948", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C9H11N2O2Br", "inchikey": "WLFDQEVORAMCIM-UHFFFAOYSA-N", "inchi": "", "smiles": "CON(C(=O)Nc1ccc(cc1)Br)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"90.03403": "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True", "91.04183": "Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False", "92.04957": "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "110.06014": "Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO", "119.0606": "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2", "131.06062": "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2", "142.94916": "Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br", "147.05553": "Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True", "169.95995": "Theoretical m/z 169.95998, Mass diff 0 (0.17 ppm), SMILES BrC1=CC=C(N)C=C1, Annotation [C6H6BrN-H]+, Rule of HR True", "183.97557": "Theoretical m/z 183.976186, Mass diff 0 (0 ppm), Formula C7H7BrN", "226.98169": "Theoretical m/z 226.981449, Mass diff 0 (1.06 ppm), SMILES O=C(NC1=CC=C(Br)C=C1)NC, Annotation [C8H9BrN2O-H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Metobromuron", "retention_time": "5.555997", "precursor_mz": "259.0081", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.03403, 60649.0], [91.04183, 2389714.0], [92.04957, 214805.0], [93.0575, 47461.0], [110.06014, 105724.0], [119.0606, 1438162.0], [120.06829, 52547.0], [131.06062, 84354.0], [142.94916, 1281698.0], [147.05553, 745419.0], [148.06332, 717928.0], [169.95995, 3654354.0], [170.96819, 2866842.0], [183.97557, 70285.0], [226.98169, 352678.0]]}, {"scannumber": "2345", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C9H11N2O2Cl", "inchikey": "LKJPSUCKSLORMF-UHFFFAOYSA-N", "inchi": "", "smiles": "CON(C(=O)Nc1ccc(cc1)Cl)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"90.03403": "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True", "91.04183": "Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "119.0606": "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2", "126.01085": "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True", "127.01831": "Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False", "131.06062": "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2", "140.02657": "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN", "141.02174": "Theoretical m/z 141.021951, Mass diff 0 (0 ppm), Formula C6H6ClN2", "147.05553": "Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True", "183.03224": "Theoretical m/z 183.031971, Mass diff 0 (1.47 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1)NC, Annotation [C8H9ClN2O-H]+, Rule of HR True"}, "num_peaks": "16", "compound_name": "Monolinuron", "retention_time": "5.086284", "precursor_mz": "215.0587", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.03403, 245033.0], [91.04183, 266487.0], [92.0498, 149734.0], [93.0575, 65470.0], [98.99973, 5081895.0], [100.00744, 171810.0], [119.0606, 1725493.0], [120.06829, 76212.0], [126.01085, 4292995.0], [127.01831, 4179362.0], [131.06062, 91755.0], [140.02657, 95768.0], [141.02174, 52283.0], [147.05553, 873918.0], [148.06332, 1071865.0], [183.03224, 448058.0]]}, {"scannumber": "6056", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C17H19NO4", "inchikey": "HJUFTIJOISQSKQ-UHFFFAOYSA-N", "inchi": "", "smiles": "CCOC(=NCCOc1ccc(cc1)Oc1ccccc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"88.03963": "Theoretical m/z 88.039302, Mass diff 0 (3.72 ppm), SMILES N=C(O)OCC, Annotation [C3H7NO2-H]+, Rule of HR True", "116.07085": "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NCC)OCC, Annotation [C5H11NO2-H]+, Rule of HR True", "256.09756": "Theoretical m/z 256.09682, Mass diff 0.001 (2.89 ppm), SMILES OC=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C15H15NO3-H]+, Rule of HR True", "302.13986": "Theoretical m/z 302.138685, Mass diff 0.001 (3.89 ppm), SMILES OC(=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1)OCC, Annotation [C17H19NO4+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Fenoxycarb", "retention_time": "7.007411", "precursor_mz": "302.1392", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[88.03963, 3398675.0], [116.07085, 7870537.0], [256.09756, 3714539.0], [302.13986, 4154405.0]]}, {"scannumber": "1173", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C9H12N2O", "inchikey": "XXOYNJXVWVNOOJ-UHFFFAOYSA-N", "inchi": "", "smiles": "CN(C(=Nc1ccccc1)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"92.04957": "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "105.04477": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Fenuron", "retention_time": "2.603287", "precursor_mz": "165.1026", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.94795, 13666.0], [92.04957, 465012.0], [93.0575, 10288.0], [95.0478, 10698.0], [95.04929, 620773.0], [104.96333, 7099.0], [105.04477, 391134.0], [120.04464, 89335.0]]}, {"scannumber": "2001", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C11H15NO2", "inchikey": "QBSJMKIUCUGGNG-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1ccccc1C(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"95.04929": "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "137.09615": "Theoretical m/z 137.096098, Mass diff 0 (0.38 ppm), SMILES OC=1C=CC=CC1C(C)C, Annotation [C9H12O+H]+, Rule of HR True", "152.07103": "Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True", "194.11743": "Theoretical m/z 194.117552, Mass diff 0 (0.63 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)C, Annotation [C11H15NO2+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Isoprocarb", "retention_time": "4.552796", "precursor_mz": "194.1181", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[95.04929, 1741248.0], [137.09615, 1255669.0], [152.07103, 658146.0], [194.11743, 393850.0]]}, {"scannumber": "8910", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C19H18N3O4Cl", "inchikey": "HZRSNVGNWUDEFX-UHFFFAOYSA-N", "inchi": "", "smiles": "COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"162.0554": "Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True", "163.06332": "Theoretical m/z 163.062781, Mass diff 0.001 (3.31 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-2H]+, Rule of HR False", "164.07108": "Theoretical m/z 164.070606, Mass diff 0 (2.89 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-H]+, Rule of HR True", "194.08186": "Theoretical m/z 194.081165, Mass diff 0.001 (3.58 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1C, Annotation [C10H13NO3-H]+, Rule of HR True", "296.05969": "Theoretical m/z 296.058526, Mass diff 0.001 (3.93 ppm), SMILES ClC1=CC=C(C=C1)N2N=C(OCC=3C=CC=CC3N)C=C2, Annotation [C16H14ClN3O-3H]+, Rule of HR True", "324.05402": "Theoretical m/z 324.05343, Mass diff 0.001 (1.82 ppm), SMILES O=CNC=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C17H14ClN3O2-3H]+, Rule of HR True", "356.08151": "Theoretical m/z 356.080194, Mass diff -0.002 (0 ppm), Formula C18H15ClN3O3", "388.10776": "Theoretical m/z 388.105848, Mass diff 0.002 (4.93 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C19H18ClN3O4+H]+, Rule of HR True"}, "num_peaks": "11", "compound_name": "Pyraclostrobin", "retention_time": "7.421628", "precursor_mz": "388.107", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[162.0554, 983545.0], [163.06332, 1950324.0], [164.07108, 4818863.0], [194.08186, 23217608.0], [296.05423, 282175.0], [296.05969, 5986147.0], [324.05402, 1024635.0], [356.07611, 701579.0], [356.08151, 2958382.0], [357.08807, 317478.0], [388.10776, 6476718.0]]}, {"scannumber": "3358", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C14H20N2O", "inchikey": "JXVIIQLNUPXOII-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1CCCCC1NC(=Nc1ccccc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "94.06544": "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "97.10134": "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True", "105.04506": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "137.07117": "Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Siduron_1", "retention_time": "5.922128", "precursor_mz": "233.1652", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.0498, 933541.0], [93.0575, 170423.0], [94.06544, 14211722.0], [95.04929, 2073643.0], [97.10134, 599721.0], [105.04506, 1075144.0], [120.04464, 1602718.0], [137.07117, 1760320.0]]}, {"scannumber": "3451", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C14H20N2O", "inchikey": "JXVIIQLNUPXOII-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1CCCCC1NC(=Nc1ccccc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"92.04957": "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "97.10134": "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True", "105.04477": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "137.07117": "Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Siduron_2", "retention_time": "6.048454", "precursor_mz": "233.1654", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.04957, 227079.0], [93.0575, 48287.0], [94.06519, 3308508.0], [95.04929, 491391.0], [97.10134, 147324.0], [105.04477, 331107.0], [120.04464, 414038.0], [137.07117, 494688.0]]}, {"scannumber": "6489", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C12H16NOClS", "inchikey": "QHTQREMOGMZHJV-UHFFFAOYSA-N", "inchi": "", "smiles": "CCN(C(=O)SCc1ccc(cc1)Cl)CC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03883": "Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "125.01533": "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Thiobencarb", "retention_time": "7.094566", "precursor_mz": "258.0717", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03883, 1114558.0], [98.99973, 585236.0], [125.01533, 28327212.0]]}, {"scannumber": "5946", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C15H10N2O3ClF3", "inchikey": "XAIPTRIXGHTTNT-UHFFFAOYSA-N", "inchi": "", "smiles": "O=C(N=C(c1ccccc1Cl)O)Nc1ccc(cc1)OC(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"113.01541": "Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "129.01042": "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO", "138.011": "Theoretical m/z 138.010502, Mass diff 0 (3.61 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True", "138.99484": "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO", "156.02116": "Theoretical m/z 156.02107, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=CC1C(=N)O, Annotation [C7H6ClNO+H]+, Rule of HR True", "178.04784": "Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Triflumuron", "retention_time": "6.978649", "precursor_mz": "359.0412", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[113.01541, 658622.0], [129.01042, 138249.0], [138.011, 140957.0], [138.99484, 9851099.0], [139.00452, 474854.0], [156.02116, 3353307.0], [178.04784, 200379.0]]}, {"scannumber": "3629", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C10H13NO2", "inchikey": "VXPLXMJHHKHSOA-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(OC(=Nc1ccccc1)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05442": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "96.04461": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "106.02882": "Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO", "109.02843": "Theoretical m/z 109.028954, Mass diff 0 (0 ppm), Formula C6H5O2", "117.0574": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "124.03935": "Theoretical m/z 124.039853, Mass diff 0 (0 ppm), Formula C6H6NO2", "134.0237": "Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2"}, "num_peaks": "13", "compound_name": "Propham", "retention_time": "6.134321", "precursor_mz": "180.1022", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05442, 8291.0], [93.0575, 2806.0], [95.04929, 8647.0], [96.04461, 67785.0], [97.02845, 206258.0], [105.0335, 4841.0], [105.04477, 6538.0], [106.02882, 185730.0], [109.02843, 2611.0], [117.0574, 2236.0], [124.03935, 187312.0], [134.0237, 14609.0], [152.0343, 3135.0]]}, {"scannumber": "1562", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C11H15NO3", "inchikey": "ISRUGXGCCGIOQO-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1ccccc1OC(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"93.03366": "Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True", "111.04436": "Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True", "153.09126": "Theoretical m/z 153.091001, Mass diff 0 (1.69 ppm), SMILES OC=1C=CC=CC1OC(C)C, Annotation [C9H12O2+H]+, Rule of HR True", "168.06589": "Theoretical m/z 168.065519, Mass diff 0 (2.21 ppm), SMILES OC(=NC)OC=1C=CC=CC1O, Annotation [C8H9NO3+H]+, Rule of HR True", "210.11256": "Theoretical m/z 210.112471, Mass diff 0 (0.43 ppm), SMILES OC(=NC)OC=1C=CC=CC1OC(C)C, Annotation [C11H15NO3+H]+, Rule of HR True"}, "num_peaks": "6", "compound_name": "Propoxur", "retention_time": "3.894733", "precursor_mz": "210.1129", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[93.03366, 11976.0], [111.04436, 1112660.0], [153.09126, 254920.0], [168.06589, 785437.0], [199.97662, 26875.0], [210.11256, 38244.0]]}, {"scannumber": "4942", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C12H16N2OCl2", "inchikey": "CCGPUGMWYLICGL-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCCN(C(=Nc1ccc(c(c1)Cl)Cl)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"114.09161": "Theoretical m/z 114.091889, Mass diff 0 (0 ppm), Formula C6H12NO", "123.99487": "Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True", "125.00258": "Theoretical m/z 125.002676, Mass diff 0 (0.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False", "127.01831": "Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False", "132.96072": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "159.97182": "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True", "161.98734": "Theoretical m/z 161.987181, Mass diff 0 (0.98 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N+H]+, Rule of HR True", "172.9666": "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2", "187.96652": "Theoretical m/z 187.966449, Mass diff 0 (0.38 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Neburon", "retention_time": "6.834164", "precursor_mz": "275.0721", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[88.11217, 614563.0], [114.09161, 31817.0], [123.99487, 30163.0], [125.00258, 66386.0], [127.01831, 315476.0], [132.96072, 198326.0], [152.99777, 149347.0], [159.97182, 1502459.0], [161.98734, 127589.0], [172.9666, 45053.0], [173.50816, 20256.0], [187.96652, 106090.0]]}, {"scannumber": "1410", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C11H18N4O2", "inchikey": "YFGYUFNIOHWBOB-UHFFFAOYSA-N", "inchi": "", "smiles": "CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.07622": "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CNC)CC, Annotation [C4H10N2-H]+, Rule of HR True", "109.07641": "Theoretical m/z 109.076025, Mass diff 0 (3.53 ppm), SMILES N=1C=NC(=C(C1)C)C, Annotation [C6H8N2+H]+, Rule of HR True", "123.0557": "Theoretical m/z 123.055286, Mass diff 0 (3.36 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O-H]+, Rule of HR True", "137.07117": "Theoretical m/z 137.071488, Mass diff 0 (0 ppm), Formula C7H9N2O", "139.08681": "Theoretical m/z 139.087138, Mass diff 0 (0 ppm), Formula C7H11N2O", "150.10287": "Theoretical m/z 150.102573, Mass diff 0 (1.98 ppm), SMILES N=1C=C(C(=NC1N(C)C)C)C, Annotation [C8H13N3-H]+, Rule of HR True", "152.08211": "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC=1N=C(N=C(C1C)C)NC, Annotation [C7H11N3O-H]+, Rule of HR True", "166.09756": "Theoretical m/z 166.097492, Mass diff 0 (0.41 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True", "168.11327": "Theoretical m/z 168.113142, Mass diff 0 (0.76 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O+H]+, Rule of HR True", "180.11363": "Theoretical m/z 180.113687, Mass diff 0 (0 ppm), Formula C9H14N3O", "182.12914": "Theoretical m/z 182.129337, Mass diff 0 (0 ppm), Formula C9H16N3O", "195.16029": "Theoretical m/z 195.160972, Mass diff 0 (0 ppm), Formula C10H19N4"}, "num_peaks": "16", "compound_name": "Pirimicarb", "retention_time": "2.886323", "precursor_mz": "239.1508", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.07622, 1062158.0], [94.05271, 17085.0], [109.07641, 1234692.0], [123.0557, 18419.0], [124.06345, 155955.0], [137.07117, 726268.0], [138.0789, 659866.0], [139.08681, 37108.0], [150.10287, 446134.0], [152.08211, 433568.0], [166.09756, 38582.0], [167.10577, 250650.0], [168.11327, 14402.0], [180.11363, 53047.0], [182.12914, 1046026.0], [195.16029, 68565.0]]}, {"scannumber": "3089", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C12H17NO2", "inchikey": "DTAPQAJKAFRNJB-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1cc(C)cc(c1)C(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"109.0651": "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True", "151.1118": "Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=C(C=C(C1)C(C)C)C, Annotation [C10H14O+H]+, Rule of HR True", "208.13309": "Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=C(C=C(C1)C(C)C)C, Annotation [C12H17NO2+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Promecarb", "retention_time": "5.65392", "precursor_mz": "208.1339", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[109.0651, 1911986.0], [151.1118, 3833728.0], [208.13309, 173991.0]]}, {"scannumber": "2984", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C9H17N5S", "inchikey": "RQVYBGPQFYCBGX-UHFFFAOYSA-N", "inchi": "", "smiles": "CCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "91.03273": "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(=C)C(=NCC)N, Annotation [C4H9N3-3H]+, Rule of HR True", "102.03746": "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "113.08218": "Theoretical m/z 113.082172, Mass diff 0 (0.07 ppm), SMILES N(=CN)C(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True", "116.0279": "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True", "140.09331": "Theoretical m/z 140.093077, Mass diff 0 (1.67 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5+H]+, Rule of HR True", "144.05919": "Theoretical m/z 144.058994, Mass diff 0 (1.36 ppm), SMILES N(=CSC)C(=NCC)N, Annotation [C5H11N3S-H]+, Rule of HR True", "158.04967": "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True", "184.06534": "Theoretical m/z 184.065143, Mass diff 0 (1.07 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S-H]+, Rule of HR True", "186.08095": "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True", "228.12772": "Theoretical m/z 228.127745, Mass diff 0 (0.11 ppm), SMILES N=1C(=NCC)NC(=NC(C)C)NC1SC, Annotation [C9H17N5S+H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Ametryn", "retention_time": "4.38309", "precursor_mz": "228.1282", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 494786.0], [91.03273, 2410460.0], [96.05421, 57071.0], [96.05572, 4102907.0], [102.03746, 125646.0], [110.04619, 527391.0], [113.08218, 433234.0], [116.0279, 3479269.0], [138.07761, 1659836.0], [140.09331, 43027.0], [144.05919, 1428619.0], [158.04967, 1355067.0], [184.06534, 61690.0], [186.08095, 4152044.0], [228.12772, 94575.0]]}, {"scannumber": "7002", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C22H17N3O5", "inchikey": "WFDXOXNFNRHQEC-UHFFFAOYSA-N", "inchi": "", "smiles": "COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"120.04499": "Theoretical m/z 120.044393, Mass diff 0.001 (4.97 ppm), SMILES N#CC=1C=CC=CC1O, Annotation [C7H5NO+H]+, Rule of HR True", "129.04543": "Theoretical m/z 129.045273, Mass diff -0.001 (0 ppm), Formula C8H5N2", "130.0406": "Theoretical m/z 130.040522, Mass diff -0.001 (0 ppm), Formula C7H4N3", "133.05293": "Theoretical m/z 133.052764, Mass diff -0.001 (0 ppm), Formula C8H7NO", "134.06076": "Theoretical m/z 134.060589, Mass diff -0.001 (0 ppm), Formula C8H8NO", "141.04556": "Theoretical m/z 141.045273, Mass diff -0.001 (0 ppm), Formula C9H5N2", "143.06114": "Theoretical m/z 143.060923, Mass diff -0.001 (0 ppm), Formula C9H7N2", "145.02927": "Theoretical m/z 145.028954, Mass diff -0.001 (0 ppm), Formula C9H5O2", "145.0527": "Theoretical m/z 145.052216, Mass diff 0 (3.33 ppm), SMILES N#CC=1C=CC=CC1OC=C, Annotation [C9H7NO]+, Rule of HR False", "155.06116": "Theoretical m/z 155.060923, Mass diff -0.001 (0 ppm), Formula C10H7N2", "156.04523": "Theoretical m/z 156.044939, Mass diff -0.001 (0 ppm), Formula C10H6NO", "169.04019": "Theoretical m/z 169.039636, Mass diff 0.001 (3.28 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-3H]+, Rule of HR True", "171.05582": "Theoretical m/z 171.055286, Mass diff 0.001 (3.12 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-H]+, Rule of HR True", "172.03992": "Theoretical m/z 172.039306, Mass diff 0.001 (3.57 ppm), SMILES N=COC=1C=CC=CC1C=COC, Annotation [C10H11NO2-5H]+, Rule of HR True", "177.05542": "Theoretical m/z 177.054615, Mass diff 0.001 (4.55 ppm), SMILES O=C(O)C(=COC)C=1C=CC=CC1, Annotation [C10H10O3-H]+, Rule of HR True", "182.0724": "Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O", "183.05617": "Theoretical m/z 183.055292, Mass diff 0.001 (4.8 ppm), SMILES N=1C=NC(OC=2C=CC=CC2C)=CC1, Annotation [C11H10N2O-3H]+, Rule of HR True", "199.05089": "Theoretical m/z 199.050201, Mass diff 0.001 (3.46 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-5H]+, Rule of HR True", "200.03506": "Theoretical m/z 200.034225, Mass diff 0.001 (4.18 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC=N, Annotation [C11H11NO3-5H]+, Rule of HR True", "201.06636": "Theoretical m/z 201.065851, Mass diff 0.001 (2.53 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-3H]+, Rule of HR True", "210.0668": "Theoretical m/z 210.066737, Mass diff -0.001 (0 ppm), Formula C12H8N3O", "211.05078": "Theoretical m/z 211.050752, Mass diff -0.001 (0 ppm), Formula C12H7N2O2", "216.06657": "Theoretical m/z 216.065515, Mass diff 0.001 (4.88 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC(=N)C, Annotation [C12H13NO3-3H]+, Rule of HR True", "272.0834": "Theoretical m/z 272.082387, Mass diff -0.002 (0 ppm), Formula C17H10N3O", "273.06769": "Theoretical m/z 273.066403, Mass diff -0.002 (0 ppm), Formula C17H9N2O2", "273.0907": "Theoretical m/z 273.091555, Mass diff 0 (0 ppm), Formula C19H13O2", "275.08304": "Theoretical m/z 275.082053, Mass diff -0.002 (0 ppm), Formula C17H11N2O2", "287.08322": "Theoretical m/z 287.082053, Mass diff -0.002 (0 ppm), Formula C18H11N2O2", "288.06744": "Theoretical m/z 288.066068, Mass diff -0.002 (0 ppm), Formula C18H10NO3", "300.07855": "Theoretical m/z 300.077302, Mass diff -0.002 (0 ppm), Formula C18H10N3O2", "301.08551": "Theoretical m/z 301.08457, Mass diff 0.001 (3.12 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C)=C2, Annotation [C18H13N3O2-2H]+, Rule of HR False", "312.07855": "Theoretical m/z 312.077302, Mass diff -0.002 (0 ppm), Formula C19H10N3O2", "315.10245": "Theoretical m/z 315.102119, Mass diff -0.001 (0 ppm), Formula C21H15O3", "316.10916": "Theoretical m/z 316.108045, Mass diff 0.001 (3.53 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=C)=C2, Annotation [C19H13N3O2+H]+, Rule of HR True", "328.07382": "Theoretical m/z 328.072216, Mass diff -0.002 (0 ppm), Formula C19H10N3O3", "329.08087": "Theoretical m/z 329.079504, Mass diff 0.001 (4.15 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=CO)=C2, Annotation [C19H13N3O3-2H]+, Rule of HR False", "344.10461": "Theoretical m/z 344.102955, Mass diff 0.002 (4.81 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=COC)=C2, Annotation [C20H15N3O3-H]+, Rule of HR True", "372.10004": "Theoretical m/z 372.098431, Mass diff -0.002 (0 ppm), Formula C21H14N3O4"}, "num_peaks": "46", "compound_name": "Azoxystrobin", "retention_time": "6.9269", "precursor_mz": "404.1249", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[120.04499, 298934.0], [129.04543, 475852.0], [130.0406, 263606.0], [133.05293, 386291.0], [134.06076, 1413032.0], [141.04556, 164042.0], [143.06114, 793237.0], [145.02927, 438571.0], [145.0527, 469026.0], [155.06116, 174099.0], [156.04523, 1265874.0], [169.04019, 657911.0], [170.04799, 171763.0], [171.03239, 360415.0], [171.05582, 571918.0], [172.03992, 1796369.0], [173.04782, 282353.0], [177.05542, 349400.0], [182.04868, 292236.0], [182.0724, 305597.0], [183.05617, 4029271.0], [199.05089, 723420.0], [200.03506, 1025293.0], [201.04263, 1807636.0], [201.06636, 510108.0], [210.04311, 1974682.0], [210.0668, 342264.0], [211.05078, 355209.0], [216.06657, 1168439.0], [246.07988, 182890.0], [272.0834, 1282380.0], [273.06769, 795436.0], [273.0907, 1168355.0], [274.07443, 221912.0], [275.08304, 260482.0], [287.08322, 453884.0], [288.06744, 172169.0], [300.07855, 1244681.0], [301.08551, 3241347.0], [312.07855, 219216.0], [315.10245, 205186.0], [316.10916, 292099.0], [328.07382, 3766201.0], [329.08087, 15964814.0], [344.10461, 2718360.0], [372.10004, 167044.0]]}, {"scannumber": "7850", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C20H23NO3", "inchikey": "CJPQIRJHIZUAQP-INIZCTEOSA-N", "inchi": "", "smiles": "COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "105.0702": "Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True", "106.06546": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "120.081": "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True", "121.08883": "Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False", "122.09673": "Theoretical m/z 122.096426, Mass diff 0 (2.49 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N+H]+, Rule of HR True", "133.08878": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "148.11217": "Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Benalaxyl", "retention_time": "7.079875", "precursor_mz": "326.1756", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 11560916.0], [105.0702, 367839.0], [106.06546, 647312.0], [120.081, 385637.0], [121.08883, 11501126.0], [122.09673, 517871.0], [133.08878, 546024.0], [148.11217, 23207426.0]]}, {"scannumber": "6328", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C18H12N2OCl2", "inchikey": "WYEMLYFITZORAB-UHFFFAOYSA-N", "inchi": "", "smiles": "Clc1ccc(cc1)c1ccccc1N=C(c1cccnc1Cl)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"96.04461": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "111.99506": "Theoretical m/z 111.994854, Mass diff 0 (1.84 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN-H]+, Rule of HR True", "114.01087": "Theoretical m/z 114.010504, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN+H]+, Rule of HR True", "130.00558": "Theoretical m/z 130.005966, Mass diff 0 (0 ppm), Formula C5H5ClNO", "139.99011": "Theoretical m/z 139.990316, Mass diff 0 (0 ppm), Formula C6H3ClNO", "216.08105": "Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N", "228.08148": "Theoretical m/z 228.081324, Mass diff -0.001 (0 ppm), Formula C17H10N", "230.03716": "Theoretical m/z 230.036716, Mass diff 0 (1.93 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CO, Annotation [C13H10ClNO-H]+, Rule of HR True", "238.04195": "Theoretical m/z 238.042352, Mass diff 0 (0 ppm), Formula C15H9ClN", "243.09259": "Theoretical m/z 243.092223, Mass diff -0.001 (0 ppm), Formula C17H11N2", "253.07672": "Theoretical m/z 253.076018, Mass diff 0.001 (2.77 ppm), SMILES N=1C=CC=C(C1)C=NC=2C=CC=CC2C=3C=CC=CC3, Annotation [C18H14N2-5H]+, Rule of HR True", "264.05807": "Theoretical m/z 264.058002, Mass diff -0.001 (0 ppm), Formula C17H11ClN", "271.08762": "Theoretical m/z 271.086603, Mass diff 0.001 (3.75 ppm), SMILES OC(=NC=1C=CC=CC1C=2C=CC=CC2)C=3C=NC=CC3, Annotation [C18H14N2O-3H]+, Rule of HR True", "279.0686": "Theoretical m/z 279.068901, Mass diff 0 (0 ppm), Formula C17H12ClN2", "289.05276": "Theoretical m/z 289.052698, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CC=3C=NC=CC3, Annotation [C18H13ClN2-3H]+, Rule of HR True", "305.04871": "Theoretical m/z 305.048166, Mass diff -0.001 (0 ppm), Formula C18H10ClN2O", "307.06335": "Theoretical m/z 307.063282, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=C(O)C=3C=NC=CC3, Annotation [C18H13ClN2O-H]+, Rule of HR True"}, "num_peaks": "27", "compound_name": "Boscalid", "retention_time": "6.811709", "precursor_mz": "343.0408", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[96.04461, 588528.0], [111.99506, 131288.0], [112.03961, 562594.0], [114.01087, 183518.0], [130.00558, 256565.0], [139.99011, 1220289.0], [152.06248, 66998.0], [216.08105, 60699.0], [227.07349, 93814.0], [228.08148, 96430.0], [229.08876, 93365.0], [230.03716, 77307.0], [238.04195, 58994.0], [242.08464, 181011.0], [243.09259, 680474.0], [244.09969, 317520.0], [253.07672, 424600.0], [254.08458, 657164.0], [264.05807, 118437.0], [270.07944, 187992.0], [271.08762, 5868577.0], [272.09424, 5476461.0], [279.0686, 68522.0], [289.05276, 1245064.0], [305.04871, 107573.0], [306.05643, 72921.0], [307.06335, 2958245.0]]}, {"scannumber": "2756", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C12H16N2O3", "inchikey": "AMRQXHFXNZFDCH-VIFPVBQESA-N", "inchi": "", "smiles": "CCN=C(C(OC(=Nc1ccccc1)O)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.07622": "Theoretical m/z 85.076573, Mass diff 0 (0 ppm), Formula C4H9N2", "100.07591": "Theoretical m/z 100.075687, Mass diff 0 (2.23 ppm), SMILES OC(=NCC)CC, Annotation [C5H11NO-H]+, Rule of HR True", "118.08654": "Theoretical m/z 118.086256, Mass diff 0 (2.41 ppm), SMILES OC(=NCC)C(O)C, Annotation [C5H11NO2+H]+, Rule of HR True", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "138.05496": "Theoretical m/z 138.05496, Mass diff 0 (0 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2+H]+, Rule of HR True", "144.06567": "Theoretical m/z 144.066068, Mass diff 0 (0 ppm), Formula C6H10NO3", "164.0705": "Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES OC(=NC=1C=CC=CC1)OCC, Annotation [C9H11NO2-H]+, Rule of HR True", "192.0659": "Theoretical m/z 192.066068, Mass diff 0 (0 ppm), Formula C10H10NO3", "237.12401": "Theoretical m/z 237.123365, Mass diff 0.001 (2.72 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C(O)=NCC)C, Annotation [C12H16N2O3+H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Carbetamide", "retention_time": "3.923062", "precursor_mz": "237.1238", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.07622, 86855.0], [100.07591, 86451.0], [118.08654, 1614784.0], [120.04464, 757563.0], [126.01047, 99599.0], [138.05496, 54640.0], [144.06567, 88684.0], [164.0705, 45687.0], [192.0659, 2143350.0], [237.07993, 102575.0], [237.09068, 314588.0], [237.12401, 187935.0]]}, {"scannumber": "6914", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C15H14N3O3Cl2F3", "inchikey": "MLKCGVHIFJBRCD-JTQLQIEISA-N", "inchi": "", "smiles": "CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"87.03558": "Theoretical m/z 87.035302, Mass diff 0 (3.19 ppm), SMILES FCNC(=N)C, Annotation [C3H7FN2-3H]+, Rule of HR True", "92.03108": "Theoretical m/z 92.030633, Mass diff 0 (4.85 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True", "140.99028": "Theoretical m/z 140.990182, Mass diff 0 (0.69 ppm), SMILES FC1=CC=C(C(Cl)=C1)C, Annotation [C7H6ClF-3H]+, Rule of HR True", "168.00159": "Theoretical m/z 168.002086, Mass diff 0 (0 ppm), Formula C3HF3N3O2", "168.98535": "Theoretical m/z 168.986102, Mass diff 0 (0 ppm), Formula C3F3N2O3", "169.00954": "Theoretical m/z 169.010111, Mass diff 0 (0 ppm), Formula C8H3F2O2", "169.99326": "Theoretical m/z 169.993958, Mass diff 0 (0 ppm), Formula C5H7Cl2FN", "176.0387": "Theoretical m/z 176.039078, Mass diff 0 (0 ppm), Formula C6H8ClFN3", "176.96758": "Theoretical m/z 176.967865, Mass diff 0 (0 ppm), Formula C2HClF3N2O2", "183.0123": "Theoretical m/z 183.011987, Mass diff 0 (1.71 ppm), SMILES FC1=CC(Cl)=CC=C1NN=CC, Annotation [C8H8ClFN2-3H]+, Rule of HR True", "183.99632": "Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-3H]+, Rule of HR True", "186.01216": "Theoretical m/z 186.011646, Mass diff 0.001 (2.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-H]+, Rule of HR True", "194.98845": "Theoretical m/z 194.989207, Mass diff 0 (0 ppm), Formula C6H6Cl2FN2", "195.99637": "Theoretical m/z 195.997001, Mass diff 0 (0 ppm), Formula C4HF3N3O3", "197.00471": "Theoretical m/z 197.005025, Mass diff 0 (0 ppm), Formula C9H3F2O3", "201.9623": "Theoretical m/z 201.962112, Mass diff 0 (0.93 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-5H]+, Rule of HR True", "203.97847": "Theoretical m/z 203.977762, Mass diff 0.001 (3.47 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-3H]+, Rule of HR True", "204.96245": "Theoretical m/z 204.962779, Mass diff 0 (0 ppm), Formula C3HClF3N2O3", "206.02895": "Theoretical m/z 206.029656, Mass diff 0 (0 ppm), Formula C7H7ClF2N3", "207.03662": "Theoretical m/z 207.036994, Mass diff 0 (0 ppm), Formula C10H5F2N2O", "209.02803": "Theoretical m/z 209.028179, Mass diff 0 (0 ppm), Formula C10H7ClFN2", "209.99982": "Theoretical m/z 209.999066, Mass diff 0.001 (3.59 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-4H]+, Rule of HR False", "211.00719": "Theoretical m/z 211.006891, Mass diff 0 (1.42 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-3H]+, Rule of HR True", "212.01517": "Theoretical m/z 212.014716, Mass diff 0 (2.14 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-2H]+, Rule of HR False", "213.00288": "Theoretical m/z 213.003107, Mass diff 0 (0 ppm), Formula C9H4ClF2N2", "214.01096": "Theoretical m/z 214.011588, Mass diff 0 (0 ppm), Formula C9H3F3NO2", "215.02534": "Theoretical m/z 215.025681, Mass diff 0 (0 ppm), Formula C11H4FN2O2", "220.9915": "Theoretical m/z 220.991794, Mass diff 0 (0 ppm), Formula C10H3ClFN2O", "221.97609": "Theoretical m/z 221.976952, Mass diff 0 (0 ppm), Formula C7H3ClF2NO3", "222.00006": "Theoretical m/z 221.999071, Mass diff 0.001 (4.45 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-6H]+, Rule of HR False", "223.00748": "Theoretical m/z 223.006896, Mass diff 0.001 (2.62 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-5H]+, Rule of HR True", "223.9912": "Theoretical m/z 223.991459, Mass diff 0 (0 ppm), Formula C10H4ClFNO2", "226.03568": "Theoretical m/z 226.035885, Mass diff 0 (0 ppm), Formula C7H8ClF3N3", "227.98999": "Theoretical m/z 227.990684, Mass diff 0 (0 ppm), Formula C6H6Cl2F2N3", "228.9734": "Theoretical m/z 228.973557, Mass diff 0 (0 ppm), Formula C9H4Cl2FN2", "228.99759": "Theoretical m/z 228.998022, Mass diff 0 (0 ppm), Formula C9H4ClF2N2O", "229.9576": "Theoretical m/z 229.95703, Mass diff 0.001 (2.48 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-5H]+, Rule of HR True", "230.96507": "Theoretical m/z 230.964855, Mass diff 0 (0.93 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-4H]+, Rule of HR False", "231.97353": "Theoretical m/z 231.97268, Mass diff 0.001 (3.66 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-3H]+, Rule of HR True", "232.98094": "Theoretical m/z 232.980505, Mass diff 0 (1.87 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-2H]+, Rule of HR False", "233.00957": "Theoretical m/z 233.009336, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2", "233.99303": "Theoretical m/z 233.993351, Mass diff 0 (0 ppm), Formula C9H4ClF3NO", "236.01566": "Theoretical m/z 236.015924, Mass diff 0 (0 ppm), Formula C11H4F2NO3", "239.00291": "Theoretical m/z 239.003501, Mass diff 0 (0 ppm), Formula C7H6ClF2N2O3", "240.99757": "Theoretical m/z 240.998022, Mass diff 0 (0 ppm), Formula C10H4ClF2N2O", "242.00581": "Theoretical m/z 242.006334, Mass diff 0 (0 ppm), Formula C7H8Cl2F2N3", "246.98367": "Theoretical m/z 246.983575, Mass diff 0 (0.38 ppm), SMILES O=CN(N)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H9Cl2FN2O-3H]+, Rule of HR True", "248.98016": "Theoretical m/z 248.980928, Mass diff 0 (0 ppm), Formula C6H6Cl2F3N2O", "248.9865": "Theoretical m/z 248.986708, Mass diff 0 (0 ppm), Formula C11H3ClFN2O2", "249.9944": "Theoretical m/z 249.99502, Mass diff 0 (0 ppm), Formula C8H7Cl2FN3O", "251.02658": "Theoretical m/z 251.026823, Mass diff 0 (0 ppm), Formula C11H5F2N2O3", "252.03403": "Theoretical m/z 252.03468, Mass diff 0 (0 ppm), Formula C13H12Cl2N", "256.96869": "Theoretical m/z 256.969614, Mass diff 0 (0 ppm), Formula C7H5Cl2F2N2O2", "257.95212": "Theoretical m/z 257.951934, Mass diff 0 (0.72 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C10H8Cl2FNO2-5H]+, Rule of HR True", "258.96021": "Theoretical m/z 258.959764, Mass diff 0 (1.72 ppm), SMILES O=C(OC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C10H10Cl2FNO2-6H]+, Rule of HR False", "261.00433": "Theoretical m/z 261.003692, Mass diff 0.001 (2.45 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1F)N(CC)C(F)F, Annotation [C10H10ClF3N2O-5H]+, Rule of HR True", "268.00449": "Theoretical m/z 268.005585, Mass diff 0.001 (0 ppm), Formula C8H9Cl2FN3O2", "268.99277": "Theoretical m/z 268.993623, Mass diff 0 (0 ppm), Formula C13H8Cl2FO", "270.00082": "Theoretical m/z 270.001249, Mass diff 0 (0 ppm), Formula C8H8Cl2F2N3O", "270.98462": "Theoretical m/z 270.983581, Mass diff 0.001 (3.84 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C11H11Cl2FN2O-5H]+, Rule of HR True", "274.97897": "Theoretical m/z 274.978484, Mass diff 0 (1.77 ppm), SMILES O=C(OC)C(Cl)CC1=CC(NN)=C(F)C=C1Cl, Annotation [C10H11Cl2FN2O2-5H]+, Rule of HR True", "276.97476": "Theoretical m/z 276.975842, Mass diff 0.001 (0 ppm), Formula C7H6Cl2F3N2O2", "280.02945": "Theoretical m/z 280.030195, Mass diff 0.001 (2.66 ppm), SMILES O=C(OCC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C11H12Cl2FNO2+H]+, Rule of HR True", "282.0246": "Theoretical m/z 282.025258, Mass diff 0 (0 ppm), Formula C14H11Cl2FN", "284.96323": "Theoretical m/z 284.963386, Mass diff 0 (0 ppm), Formula C11H4Cl2FN2O2", "288.01102": "Theoretical m/z 288.01012, Mass diff 0.001 (3.12 ppm), SMILES O=C1NC(=NN1C=2C=C(C(Cl)=CC2F)CCCl)C, Annotation [C11H10Cl2FN3O-H]+, Rule of HR True", "290.03122": "Theoretical m/z 290.030262, Mass diff 0.001 (3.3 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)C, Annotation [C11H9ClF3N3O-H]+, Rule of HR True", "298.97946": "Theoretical m/z 298.978484, Mass diff 0.001 (3.26 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C12H11Cl2FN2O2-5H]+, Rule of HR True", "302.03137": "Theoretical m/z 302.030237, Mass diff 0.001 (3.75 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-3H]+, Rule of HR True", "303.0383": "Theoretical m/z 303.038062, Mass diff 0 (0.79 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-2H]+, Rule of HR False", "316.00662": "Theoretical m/z 316.006728, Mass diff 0 (0 ppm), Formula C9H10Cl2F2N3O3", "318.00153": "Theoretical m/z 318.000696, Mass diff 0.001 (2.62 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(=C2)CCCl, Annotation [C12H11Cl2F2N3O-3H]+, Rule of HR True", "320.04153": "Theoretical m/z 320.042051, Mass diff 0 (0 ppm), Formula C14H14Cl2F2NO", "338.00775": "Theoretical m/z 338.006916, Mass diff 0.001 (2.47 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CCCl, Annotation [C12H10Cl2F3N3O-H]+, Rule of HR True", "345.99677": "Theoretical m/z 345.99563, Mass diff 0.001 (3.3 ppm), SMILES O=CC(Cl)CC1=CC(=CC=C1Cl)N2N=C(N(C2=O)C(F)F)C, Annotation [C13H11Cl2F2N3O2-3H]+, Rule of HR True"}, "num_peaks": "75", "compound_name": "Carfentrazone ethyl", "retention_time": "6.898515", "precursor_mz": "412.045", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[87.03558, 102938.0], [92.03108, 108928.0], [140.99028, 93612.0], [168.00159, 290200.0], [168.98535, 256214.0], [169.00954, 280404.0], [169.99326, 139258.0], [176.0387, 59605.0], [176.96758, 2472383.0], [183.0123, 267100.0], [183.99632, 81664.0], [186.01216, 91455.0], [194.98845, 136592.0], [195.99637, 326492.0], [197.00471, 52605.0], [201.9623, 154634.0], [203.97847, 447264.0], [204.96245, 1832179.0], [206.02895, 92544.0], [207.03662, 171674.0], [209.02803, 384802.0], [209.99982, 113563.0], [211.00719, 472507.0], [212.01517, 66934.0], [213.00288, 312895.0], [214.01096, 51013.0], [215.02534, 55407.0], [220.9915, 95557.0], [221.97609, 58129.0], [222.00006, 181469.0], [223.00748, 74723.0], [223.9912, 1241221.0], [226.03568, 99992.0], [227.98999, 56867.0], [228.9734, 154659.0], [228.99759, 849754.0], [229.9576, 291454.0], [230.96507, 364210.0], [231.97353, 309882.0], [232.98094, 634253.0], [233.00957, 190835.0], [233.99303, 64478.0], [236.01566, 50291.0], [239.00291, 79639.0], [240.99757, 4112806.0], [242.00581, 1279056.0], [246.98367, 100821.0], [248.98016, 83634.0], [248.9865, 48588.0], [249.9944, 112801.0], [251.02658, 84213.0], [252.03403, 720952.0], [256.96869, 464576.0], [257.95212, 120792.0], [258.96021, 600062.0], [261.00433, 486923.0], [268.00449, 56951.0], [268.99277, 70677.0], [270.00082, 107703.0], [270.98462, 439596.0], [274.97897, 367619.0], [276.97476, 4577284.0], [280.02945, 127558.0], [282.0246, 396042.0], [284.96323, 117220.0], [288.01102, 1894072.0], [290.03122, 319337.0], [298.97946, 85527.0], [302.03137, 2921622.0], [303.0383, 181158.0], [316.00662, 372285.0], [318.00153, 484008.0], [320.04153, 58056.0], [338.00775, 410316.0], [345.99677, 2618042.0]]}, {"scannumber": "5260", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C18H14N5O2BrCl2", "inchikey": "PSOVNZZNOMJUBI-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(c1cc(C)cc(c1N=C(c1cc(nn1c1ncccc1Cl)Br)O)Cl)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"283.92297": "Theoretical m/z 283.922088, Mass diff 0.001 (3.11 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(=N)O, Annotation [C9H9BrClN3O-5H]+, Rule of HR True", "450.93774": "Theoretical m/z 450.935882, Mass diff 0.002 (4.12 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(O)=NC2=C(Cl)C=C(C=C2C(=N)O)C, Annotation [C17H15BrCl2N4O2-5H]+, Rule of HR True", "463.96796": "Theoretical m/z 463.967487, Mass diff 0 (1.02 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=CC2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O-H]+, Rule of HR True", "481.97949": "Theoretical m/z 481.978071, Mass diff 0.001 (2.94 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=C(O)C2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O2+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Chlorantraniliprole", "retention_time": "6.589343", "precursor_mz": "481.9785", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[283.92297, 5735542.0], [450.93774, 4907420.0], [463.96796, 71876.0], [481.97949, 1501231.0]]}, {"scannumber": "9818", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C14H8N4Cl2", "inchikey": "UXADOQPNKNTIHB-UHFFFAOYSA-N", "inchi": "", "smiles": "Clc1ccccc1c1nnc(nn1)c1ccccc1Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"92.0498": "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N", "102.03414": "Theoretical m/z 102.033822, Mass diff 0 (3.11 ppm), SMILES N=CC=1C=CC=CC1, Annotation [C7H7N-3H]+, Rule of HR True", "130.04021": "Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES N=NC(=N)C=1C=CC=CC1, Annotation [C7H7N3-3H]+, Rule of HR True", "138.01057": "Theoretical m/z 138.010502, Mass diff 0 (0.5 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Clofentezine", "retention_time": "7.397017", "precursor_mz": "303.0207", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.0498, 44376.0], [102.03414, 382179.0], [120.04463, 495630.0], [130.04021, 2783936.0], [138.01057, 2494447.0]]}, {"scannumber": "5584", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C14H15N3", "inchikey": "HAORKNGNJCEJBX-UHFFFAOYSA-N", "inchi": "", "smiles": "Cc1nc(Nc2ccccc2)nc(c1)C1CC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03882": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "92.06236": "Theoretical m/z 92.062054, Mass diff 0 (3.33 ppm), SMILES C(=CC1CC1)CC, Annotation [C7H12-4H]+, Rule of HR False", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "94.06544": "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True", "104.04984": "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-3H]+, Rule of HR True", "105.04505": "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True", "106.06546": "Theoretical m/z 106.065126, Mass diff 0 (3.15 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-3H]+, Rule of HR True", "107.07314": "Theoretical m/z 107.072951, Mass diff 0 (1.77 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-2H]+, Rule of HR False", "108.08108": "Theoretical m/z 108.080776, Mass diff 0 (2.81 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-H]+, Rule of HR True", "109.0761": "Theoretical m/z 109.076025, Mass diff 0 (0.69 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2+H]+, Rule of HR True", "115.0543": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.0497": "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N", "117.0574": "Theoretical m/z 117.057299, Mass diff 0 (0.87 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-6H]+, Rule of HR False", "118.05279": "Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-2H]+, Rule of HR False", "118.06519": "Theoretical m/z 118.065124, Mass diff 0 (0.56 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-5H]+, Rule of HR True", "119.06059": "Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-H]+, Rule of HR True", "123.09197": "Theoretical m/z 123.091673, Mass diff 0 (2.41 ppm), SMILES N=1C=NC(=CC1C)CC, Annotation [C7H10N2+H]+, Rule of HR True", "130.06528": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "131.06062": "Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True", "133.07642": "Theoretical m/z 133.076023, Mass diff 0 (2.99 ppm), SMILES N=1C=NC(=CC1C)C2CC2, Annotation [C8H10N2-H]+, Rule of HR True", "142.06525": "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N", "143.06068": "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True", "143.07307": "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N", "144.05594": "Theoretical m/z 144.055627, Mass diff 0 (2.17 ppm), SMILES N=C(N=C)NC=1C=CC=CC1, Annotation [C8H9N3-3H]+, Rule of HR True", "144.08099": "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N", "145.07616": "Theoretical m/z 145.076023, Mass diff 0 (0.95 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-H]+, Rule of HR True", "156.06825": "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False", "157.0762": "Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True", "158.0838": "Theoretical m/z 158.083843, Mass diff 0 (0.27 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-4H]+, Rule of HR False", "159.09198": "Theoretical m/z 159.091668, Mass diff 0 (1.96 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-3H]+, Rule of HR True", "165.06998": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.06058": "Theoretical m/z 167.060368, Mass diff 0 (1.27 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)CC, Annotation [C11H14N2-7H]+, Rule of HR True", "168.06824": "Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False", "168.08109": "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N", "169.07619": "Theoretical m/z 169.076018, Mass diff 0 (1.01 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-5H]+, Rule of HR True", "171.09184": "Theoretical m/z 171.091668, Mass diff 0 (1 ppm), SMILES N(=CNC=1C=CC=CC1)CC2CC2, Annotation [C11H14N2-3H]+, Rule of HR True", "181.07629": "Theoretical m/z 181.076024, Mass diff 0 (1.47 ppm), SMILES N(=CNC=1C=CC=CC1)C(=CCC)C, Annotation [C12H16N2-7H]+, Rule of HR True", "182.08427": "Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-4H]+, Rule of HR False", "182.09682": "Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N", "183.09206": "Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-3H]+, Rule of HR True", "184.08746": "Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True", "185.10789": "Theoretical m/z 185.107319, Mass diff 0.001 (3.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-H]+, Rule of HR True", "193.07642": "Theoretical m/z 193.076573, Mass diff 0 (0 ppm), Formula C13H9N2", "196.08698": "Theoretical m/z 196.086923, Mass diff 0 (0.29 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-3H]+, Rule of HR True", "198.10313": "Theoretical m/z 198.102573, Mass diff 0.001 (2.81 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-H]+, Rule of HR True", "207.0918": "Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2", "209.10754": "Theoretical m/z 209.107873, Mass diff 0 (0 ppm), Formula C14H13N2", "210.10275": "Theoretical m/z 210.102573, Mass diff 0 (0.84 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C3CC3, Annotation [C13H13N3-H]+, Rule of HR True", "224.1181": "Theoretical m/z 224.118772, Mass diff 0 (0 ppm), Formula C14H14N3", "226.13422": "Theoretical m/z 226.133879, Mass diff 0 (1.51 ppm), SMILES N=1C(=NC(=CC1C)C2CC2)NC=3C=CC=CC3, Annotation [C14H15N3+H]+, Rule of HR True"}, "num_peaks": "68", "compound_name": "Cyprodinil", "retention_time": "6.669806", "precursor_mz": "226.1346", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 250501.0], [91.05441, 2917894.0], [92.0498, 1832571.0], [92.06236, 327913.0], [93.0575, 7935048.0], [94.06544, 551055.0], [95.04928, 1106686.0], [104.04984, 578815.0], [105.04505, 751939.0], [106.06546, 3348979.0], [107.07314, 366893.0], [108.06842, 996581.0], [108.08108, 5293585.0], [109.0761, 435067.0], [110.06014, 373109.0], [115.0543, 340655.0], [116.0497, 1136768.0], [117.0574, 936588.0], [118.05279, 3491518.0], [118.06519, 1243941.0], [119.06059, 3591314.0], [123.09197, 364628.0], [124.07606, 563904.0], [130.06528, 192669.0], [131.06062, 1377516.0], [132.06825, 1932161.0], [133.07642, 3211678.0], [134.06033, 753709.0], [142.06525, 584454.0], [143.06068, 1778669.0], [143.07307, 279220.0], [144.05594, 191195.0], [144.08099, 2104332.0], [145.07616, 882365.0], [149.07127, 251299.0], [156.06825, 169085.0], [157.0762, 329957.0], [158.0838, 181590.0], [159.09198, 963940.0], [165.06998, 303199.0], [167.06058, 287846.0], [167.07332, 1087973.0], [168.06824, 523675.0], [168.08109, 896186.0], [169.07619, 575896.0], [170.0843, 204211.0], [171.09184, 238779.0], [181.07629, 410526.0], [182.08427, 540213.0], [182.09682, 243307.0], [183.07944, 619682.0], [183.09206, 583441.0], [184.08746, 1461784.0], [185.10789, 904319.0], [191.07323, 180652.0], [193.07642, 1237200.0], [194.08405, 2240403.0], [196.08698, 270421.0], [197.09528, 430359.0], [198.10313, 664506.0], [199.11044, 212040.0], [207.0918, 1191559.0], [208.10004, 666594.0], [209.10754, 1644491.0], [210.10275, 4134248.0], [211.11086, 699261.0], [224.1181, 912227.0], [226.13422, 16374867.0]]}, {"scannumber": "614", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C6H10N6", "inchikey": "LVQDKIWDGQRHTE-UHFFFAOYSA-N", "inchi": "", "smiles": "N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.05116": "Theoretical m/z 85.050869, Mass diff 0 (3.43 ppm), SMILES N=CNC(=N)N, Annotation [C2H6N4-H]+, Rule of HR True", "108.05576": "Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True", "110.0462": "Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True", "125.08251": "Theoretical m/z 125.082172, Mass diff 0 (2.7 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True", "127.07288": "Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True", "139.07271": "Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True", "150.0777": "Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True", "151.07292": "Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True", "167.10403": "Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Cyromazine_1", "retention_time": "0.7250975", "precursor_mz": "167.1043", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 569181.0], [108.05576, 364390.0], [110.0462, 49797.0], [125.08251, 178192.0], [127.07288, 24861.0], [139.07271, 33973.0], [150.0777, 7345.0], [151.07292, 35146.0], [167.10403, 54669.0]]}, {"scannumber": "946", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C6H10N6", "inchikey": "LVQDKIWDGQRHTE-UHFFFAOYSA-N", "inchi": "", "smiles": "N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"108.05576": "Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True", "110.0462": "Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True", "112.06189": "Theoretical m/z 112.061771, Mass diff 0 (1.06 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-H]+, Rule of HR True", "125.08213": "Theoretical m/z 125.082172, Mass diff 0 (0.34 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True", "127.07288": "Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True", "139.07271": "Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True", "150.0777": "Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True", "151.07292": "Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True", "167.10403": "Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Cyromazine_2", "retention_time": "1.057777", "precursor_mz": "167.1043", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05095, 323769.0], [100.08693, 5287.0], [108.05576, 223896.0], [110.0462, 30873.0], [112.06189, 4105.0], [125.08213, 95867.0], [127.07288, 11228.0], [139.07271, 22781.0], [150.0777, 3986.0], [151.07292, 16833.0], [155.01868, 3272.0], [167.10403, 33800.0]]}, {"scannumber": "7508", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C19H22N2O3", "inchikey": "WXUZAHCNPWONDH-UHFFFAOYSA-N", "inchi": "", "smiles": "CON=C(c1ccccc1COc1cc(C)ccc1C)C(=NC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "91.05465": "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "106.06546": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "116.0497": "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N", "117.0574": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "118.06553": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "121.06523": "Theoretical m/z 121.064792, Mass diff 0 (3.62 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-H]+, Rule of HR True", "121.08883": "Theoretical m/z 121.089149, Mass diff 0 (0 ppm), Formula C8H11N", "134.06033": "Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True", "135.08092": "Theoretical m/z 135.080448, Mass diff 0 (3.5 ppm), SMILES O(C1=CC(=CC=C1C)C)C, Annotation [C9H12O-H]+, Rule of HR True", "148.07639": "Theoretical m/z 148.075687, Mass diff 0.001 (4.75 ppm), SMILES OC(=NC)CC=1C=CC=CC1, Annotation [C9H11NO-H]+, Rule of HR True", "148.11266": "Theoretical m/z 148.112074, Mass diff 0.001 (3.96 ppm), SMILES N(=CCC=1C=CC=CC1C)C, Annotation [C10H13N+H]+, Rule of HR True", "178.0778": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "180.08119": "Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N", "193.10162": "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13", "194.09711": "Theoretical m/z 194.096974, Mass diff -0.001 (0 ppm), Formula C14H12N", "195.10469": "Theoretical m/z 195.104799, Mass diff 0 (0 ppm), Formula C14H13N", "221.09647": "Theoretical m/z 221.09664, Mass diff 0 (0 ppm), Formula C16H13O", "222.09152": "Theoretical m/z 222.091889, Mass diff 0 (0 ppm), Formula C15H12NO"}, "num_peaks": "25", "compound_name": "Dimoxystrobin", "retention_time": "7.042906", "precursor_mz": "327.1716", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 267042.0], [91.05465, 1177860.0], [92.05786, 587003.0], [106.06546, 63219.0], [116.0497, 4287725.0], [117.0574, 207058.0], [118.06553, 62777.0], [121.06523, 72575.0], [121.08883, 992075.0], [122.09238, 613096.0], [134.06033, 559976.0], [135.08092, 79495.0], [148.07639, 58182.0], [148.11266, 1671042.0], [149.10986, 53924.0], [149.11572, 1649040.0], [178.0778, 129475.0], [180.08119, 207313.0], [193.10162, 104706.0], [194.09711, 110382.0], [195.10469, 223024.0], [221.09647, 105352.0], [222.09152, 46935.0], [222.10396, 66419.0], [223.09956, 719508.0]]}, {"scannumber": "11226", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C20H22N2O", "inchikey": "DMYHGDXADUDKCQ-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True", "104.04984": "Theoretical m/z 104.049472, Mass diff 0 (3.53 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True", "105.0702": "Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True", "117.06997": "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True", "121.10135": "Theoretical m/z 121.101179, Mass diff 0 (1.41 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12+H]+, Rule of HR True", "130.02905": "Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES OCC=1C=CC=CC1N=C, Annotation [C8H9NO-5H]+, Rule of HR True", "131.08598": "Theoretical m/z 131.085519, Mass diff 0 (3.52 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True", "133.10155": "Theoretical m/z 133.101169, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-H]+, Rule of HR True", "145.10149": "Theoretical m/z 145.101175, Mass diff 0 (2.17 ppm), SMILES C=1C=C(C=CC1CC)C(C)C, Annotation [C11H16-3H]+, Rule of HR True", "146.10915": "Theoretical m/z 146.109, Mass diff 0 (1.03 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-2H]+, Rule of HR False", "147.05551": "Theoretical m/z 147.055296, Mass diff 0 (1.46 ppm), SMILES OC1=NC=NC=2C=CC=CC12, Annotation [C8H6N2O+H]+, Rule of HR True", "161.13255": "Theoretical m/z 161.13248, Mass diff 0 (0.43 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True"}, "num_peaks": "14", "compound_name": "Fenazaquin", "retention_time": "7.977267", "precursor_mz": "307.1813", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 199112.0], [103.05439, 73599.0], [104.04984, 64148.0], [105.0702, 917430.0], [117.06997, 181158.0], [119.0857, 712865.0], [121.10135, 76811.0], [130.02905, 143777.0], [131.08598, 2116571.0], [133.10155, 485868.0], [145.10149, 85536.0], [146.10915, 4833104.0], [147.05551, 4215618.0], [161.13255, 3701806.0]]}, {"scannumber": "5614", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C14H17NO2Cl2", "inchikey": "VDLGAVXLJYLFDH-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1ccc(c(c1Cl)Cl)O)C1(C)CCCCC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"95.01299": "Theoretical m/z 95.013304, Mass diff 0 (0 ppm), Formula C5H3O2", "97.10134": "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True", "142.00574": "Theoretical m/z 142.00542, Mass diff 0 (2.25 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO-H]+, Rule of HR True", "143.0134": "Theoretical m/z 143.013245, Mass diff 0 (1.08 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO]+, Rule of HR False", "177.98218": "Theoretical m/z 177.982099, Mass diff 0 (0.45 ppm), SMILES ClC1=C(Cl)C(N)=CC=C1O, Annotation [C6H5Cl2NO+H]+, Rule of HR True", "302.0708": "Theoretical m/z 302.070906, Mass diff 0 (0.35 ppm), SMILES ClC1=C(Cl)C(N=C(O)C2(C)CCCCC2)=CC=C1O, Annotation [C14H17Cl2NO2+H]+, Rule of HR True"}, "num_peaks": "6", "compound_name": "Fenhexamid", "retention_time": "6.679342", "precursor_mz": "302.0717", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[95.01299, 111399.0], [97.10134, 4001007.0], [142.00574, 470488.0], [143.0134, 1124724.0], [177.98218, 162637.0], [302.0708, 49250.0]]}, {"scannumber": "10879", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C24H27N3O4", "inchikey": "YYJNOYZRYGDPNH-UHFFFAOYSA-N", "inchi": "", "smiles": "Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.04206": "Theoretical m/z 91.042199, Mass diff 0 (0 ppm), Formula C6H5N", "91.05465": "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "92.0498": "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N", "93.05774": "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N", "94.04169": "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False", "95.04953": "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "95.06073": "Theoretical m/z 95.060375, Mass diff 0 (3.74 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2-H]+, Rule of HR True", "96.06861": "Theoretical m/z 96.0682, Mass diff 0 (4.27 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2]+, Rule of HR False", "104.04984": "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N", "106.06546": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "107.02439": "Theoretical m/z 107.024538, Mass diff 0 (0 ppm), Formula C5H3N2O", "107.04966": "Theoretical m/z 107.049139, Mass diff 0.001 (4.87 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O+H]+, Rule of HR True", "109.04004": "Theoretical m/z 109.039636, Mass diff 0 (3.71 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-3H]+, Rule of HR True", "110.0716": "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CCC(=NNC)C, Annotation [C5H11N3-3H]+, Rule of HR True", "111.05566": "Theoretical m/z 111.055286, Mass diff 0 (3.37 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-H]+, Rule of HR True", "113.07121": "Theoretical m/z 113.070936, Mass diff 0 (2.42 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O+H]+, Rule of HR True", "117.05774": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "118.06553": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "121.07632": "Theoretical m/z 121.076573, Mass diff 0 (0 ppm), Formula C7H9N2", "122.07175": "Theoretical m/z 122.07127, Mass diff 0 (3.94 ppm), SMILES N=CC1=CN(N=C1C)C, Annotation [C6H9N3-H]+, Rule of HR True", "123.05569": "Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=C(C(=NN1C)C)C, Annotation [C6H10N2O-3H]+, Rule of HR True", "124.05084": "Theoretical m/z 124.050536, Mass diff 0 (2.45 ppm), SMILES ON=CCC(=NNC)C, Annotation [C5H11N3O-5H]+, Rule of HR True", "129.05762": "Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N", "130.06567": "Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N", "131.06102": "Theoretical m/z 131.060923, Mass diff -0.001 (0 ppm), Formula C8H7N2", "131.07352": "Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N", "132.04504": "Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OCC=1C=CC=CC1)=C, Annotation [C8H9NO-3H]+, Rule of HR True", "135.04469": "Theoretical m/z 135.044056, Mass diff 0.001 (4.7 ppm), SMILES O=C(O)C1=CC=C(C=C1)C, Annotation [C8H8O2-H]+, Rule of HR True", "136.05099": "Theoretical m/z 136.050531, Mass diff 0 (3.38 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-3H]+, Rule of HR True", "138.06671": "Theoretical m/z 138.066181, Mass diff 0.001 (3.83 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-H]+, Rule of HR True", "139.0507": "Theoretical m/z 139.050752, Mass diff 0 (0 ppm), Formula C6H7N2O2", "141.05769": "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N", "142.0657": "Theoretical m/z 142.065674, Mass diff -0.001 (0 ppm), Formula C10H8N", "143.06068": "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2", "143.07355": "Theoretical m/z 143.073499, Mass diff -0.001 (0 ppm), Formula C10H9N", "144.0448": "Theoretical m/z 144.044387, Mass diff 0 (2.87 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-5H]+, Rule of HR True", "144.06847": "Theoretical m/z 144.068748, Mass diff 0 (0 ppm), Formula C9H8N2", "144.08099": "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N", "145.0527": "Theoretical m/z 145.052212, Mass diff 0 (3.36 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-4H]+, Rule of HR False", "145.06537": "Theoretical m/z 145.064798, Mass diff 0.001 (3.94 ppm), SMILES O(C=CCC)C=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True", "145.07661": "Theoretical m/z 145.076573, Mass diff -0.001 (0 ppm), Formula C9H9N2", "146.06033": "Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-3H]+, Rule of HR True", "146.08401": "Theoretical m/z 146.084398, Mass diff 0 (0 ppm), Formula C9H10N2", "155.04976": "Theoretical m/z 155.04969, Mass diff -0.001 (0 ppm), Formula C11H7O", "155.06065": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "156.06877": "Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2", "157.0614": "Theoretical m/z 157.061317, Mass diff -0.001 (0 ppm), Formula C6H9N2O3", "157.0762": "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2", "158.06033": "Theoretical m/z 158.060037, Mass diff 0 (1.85 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-3H]+, Rule of HR True", "158.08434": "Theoretical m/z 158.084398, Mass diff 0 (0 ppm), Formula C10H10N2", "159.06828": "Theoretical m/z 159.067862, Mass diff 0 (2.63 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-2H]+, Rule of HR False", "159.09198": "Theoretical m/z 159.092223, Mass diff 0 (0 ppm), Formula C10H11N2", "160.07613": "Theoretical m/z 160.075687, Mass diff 0 (2.77 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-H]+, Rule of HR True", "169.07677": "Theoretical m/z 169.076573, Mass diff -0.001 (0 ppm), Formula C11H9N2", "170.06049": "Theoretical m/z 170.060042, Mass diff 0 (2.63 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-5H]+, Rule of HR True", "171.05582": "Theoretical m/z 171.055292, Mass diff 0.001 (3.09 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-3H]+, Rule of HR True", "171.09184": "Theoretical m/z 171.092223, Mass diff 0 (0 ppm), Formula C11H11N2", "172.07626": "Theoretical m/z 172.075693, Mass diff 0.001 (3.3 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-3H]+, Rule of HR True", "172.08717": "Theoretical m/z 172.087472, Mass diff 0 (0 ppm), Formula C10H10N3", "173.07166": "Theoretical m/z 173.070942, Mass diff 0.001 (4.15 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-H]+, Rule of HR True", "174.07939": "Theoretical m/z 174.078767, Mass diff 0.001 (3.58 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O]+, Rule of HR False", "174.10281": "Theoretical m/z 174.103122, Mass diff 0 (0 ppm), Formula C10H12N3", "183.0555": "Theoretical m/z 183.055282, Mass diff 0 (1.19 ppm), SMILES N=CC(=COC=1C=CC=CC1)C(=N)C, Annotation [C11H12N2O-5H]+, Rule of HR True", "185.0714": "Theoretical m/z 185.070932, Mass diff 0 (2.53 ppm), SMILES N=1NC(OC=2C=CC=CC2)=C(C1C)C, Annotation [C11H12N2O-3H]+, Rule of HR True", "186.05576": "Theoretical m/z 186.054961, Mass diff 0.001 (4.29 ppm), SMILES ON=CC(=COC=1C=CC=CC1)CC, Annotation [C11H13NO2-5H]+, Rule of HR True", "186.10275": "Theoretical m/z 186.103122, Mass diff 0 (0 ppm), Formula C11H12N3", "187.08711": "Theoretical m/z 187.086582, Mass diff 0.001 (2.82 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O-H]+, Rule of HR True", "188.08208": "Theoretical m/z 188.081842, Mass diff 0 (1.27 ppm), SMILES N=CC=C(OC=1C=CC=CC1)N(N)C, Annotation [C10H13N3O-3H]+, Rule of HR True", "188.09454": "Theoretical m/z 188.094407, Mass diff 0 (0.71 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O]+, Rule of HR False", "189.10245": "Theoretical m/z 189.102232, Mass diff 0 (1.15 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O+H]+, Rule of HR True", "197.0715": "Theoretical m/z 197.071488, Mass diff -0.001 (0 ppm), Formula C12H9N2O", "199.08707": "Theoretical m/z 199.086593, Mass diff 0 (2.4 ppm), SMILES N=CC(=C(OC=1C=CC=CC1)NC)CC, Annotation [C12H16N2O-5H]+, Rule of HR True", "200.08215": "Theoretical m/z 200.081836, Mass diff 0 (1.57 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O-H]+, Rule of HR True", "201.10309": "Theoretical m/z 201.102237, Mass diff 0.001 (4.24 ppm), SMILES N1=C(C(=C(OC=2C=CC=CC2)N1C)C)C, Annotation [C12H14N2O-H]+, Rule of HR True", "202.09793": "Theoretical m/z 202.097486, Mass diff 0 (2.19 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O+H]+, Rule of HR True", "214.09836": "Theoretical m/z 214.097492, Mass diff 0.001 (4.05 ppm), SMILES N=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O-H]+, Rule of HR True", "230.09335": "Theoretical m/z 230.092395, Mass diff 0.001 (4.15 ppm), SMILES ON=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O2-H]+, Rule of HR True", "366.14682": "Theoretical m/z 366.145381, Mass diff -0.002 (0 ppm), Formula C20H20N3O4"}, "num_peaks": "90", "compound_name": "Fenpyroximate", "retention_time": "7.825895", "precursor_mz": "422.2081", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.04206, 117996.0], [91.05465, 106024.0], [92.0498, 87696.0], [93.05774, 260654.0], [94.04169, 108699.0], [95.04953, 62385.0], [95.06073, 350683.0], [96.06861, 923552.0], [104.04984, 232471.0], [106.06546, 218843.0], [107.02439, 77423.0], [107.04966, 430579.0], [109.04004, 148437.0], [110.0716, 266167.0], [111.05566, 267693.0], [112.06348, 143921.0], [113.07121, 165810.0], [117.05774, 475621.0], [118.06553, 207059.0], [121.0638, 98676.0], [121.07632, 211577.0], [122.07175, 1015735.0], [123.05569, 588803.0], [124.05084, 136544.0], [129.05762, 234973.0], [130.06567, 646047.0], [131.06102, 64470.0], [131.07352, 162979.0], [132.04504, 124496.0], [132.06866, 204911.0], [135.04469, 1656891.0], [136.05099, 82782.0], [137.05911, 95506.0], [138.06671, 5569473.0], [139.0507, 103856.0], [141.05769, 86459.0], [142.05298, 63910.0], [142.0657, 196862.0], [143.06068, 233150.0], [143.07355, 214610.0], [144.0448, 925002.0], [144.06847, 64229.0], [144.08099, 258802.0], [145.0527, 116335.0], [145.06537, 86828.0], [145.07661, 796518.0], [146.06033, 143788.0], [146.08401, 227348.0], [155.04976, 327910.0], [155.06065, 279544.0], [156.06877, 75745.0], [157.05295, 67758.0], [157.0614, 631707.0], [157.0762, 440265.0], [158.06033, 63862.0], [158.08434, 1135306.0], [159.06828, 1092296.0], [159.09198, 191557.0], [160.07613, 68662.0], [169.07677, 248853.0], [170.06049, 475510.0], [170.0843, 65958.0], [171.05582, 124587.0], [171.09184, 186652.0], [172.07626, 63322.0], [172.08717, 90299.0], [173.07166, 613565.0], [174.07939, 186701.0], [174.10281, 124566.0], [183.0555, 60224.0], [185.0714, 282332.0], [186.05576, 83272.0], [186.10275, 837404.0], [187.08711, 307005.0], [187.11115, 179545.0], [188.08208, 68182.0], [188.09454, 56664.0], [189.10245, 172485.0], [197.0715, 161124.0], [198.07919, 265419.0], [199.07426, 148687.0], [199.08707, 368116.0], [200.08215, 638373.0], [201.10309, 239504.0], [202.09793, 790032.0], [214.09836, 4878472.0], [215.10576, 1548726.0], [230.09335, 285190.0], [231.10078, 772223.0], [366.14682, 271014.0]]}, {"scannumber": "1609", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C9H6N3OF3", "inchikey": "RLQJEEJISHYWON-UHFFFAOYSA-N", "inchi": "", "smiles": "N#CCN=C(c1cnccc1C(F)(F)F)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"98.04052": "Theoretical m/z 98.040602, Mass diff 0 (0 ppm), Formula C5H5FN", "101.01998": "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2", "126.03515": "Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO", "128.0309": "Theoretical m/z 128.030628, Mass diff 0 (2.13 ppm), SMILES FC(F)C=1C=CN=CC1, Annotation [C6H5F2N-H]+, Rule of HR True", "135.03584": "Theoretical m/z 135.035851, Mass diff -0.001 (0 ppm), Formula C7H4FN2", "140.03102": "Theoretical m/z 140.030633, Mass diff 0 (2.76 ppm), SMILES FC(F)C=1C=CN=CC1C, Annotation [C7H7F2N-3H]+, Rule of HR True", "144.02579": "Theoretical m/z 144.026095, Mass diff 0 (0 ppm), Formula C6H4F2NO", "146.02148": "Theoretical m/z 146.021213, Mass diff 0 (1.83 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N-H]+, Rule of HR True", "148.03722": "Theoretical m/z 148.036863, Mass diff 0 (2.41 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N+H]+, Rule of HR True", "153.04604": "Theoretical m/z 153.046416, Mass diff 0 (0 ppm), Formula C7H6FN2O", "155.04199": "Theoretical m/z 155.041538, Mass diff 0 (2.92 ppm), SMILES FC(F)C=1C=CN=CC1C=N, Annotation [C7H6F2N2-H]+, Rule of HR True", "156.02586": "Theoretical m/z 156.025552, Mass diff 0 (1.97 ppm), SMILES FC(F)C=1C=CN=CC1CO, Annotation [C7H7F2NO-3H]+, Rule of HR True", "164.03217": "Theoretical m/z 164.032323, Mass diff 0 (0 ppm), Formula C6H5F3NO", "174.01654": "Theoretical m/z 174.016673, Mass diff 0 (0 ppm), Formula C7H3F3NO", "175.0481": "Theoretical m/z 175.047758, Mass diff 0 (1.95 ppm), SMILES FC(F)(F)C=1C=CN=CC1C=N, Annotation [C7H5F3N2+H]+, Rule of HR True", "176.0318": "Theoretical m/z 176.031772, Mass diff 0 (0.16 ppm), SMILES FC(F)(F)C=1C=CN=CC1CO, Annotation [C7H6F3NO-H]+, Rule of HR True", "183.0369": "Theoretical m/z 183.036447, Mass diff 0 (2.48 ppm), SMILES FC(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H8F2N2O-3H]+, Rule of HR True", "203.04269": "Theoretical m/z 203.042667, Mass diff 0 (0.11 ppm), SMILES FC(F)(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H7F3N2O-H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Flonicamid", "retention_time": "1.603478", "precursor_mz": "230.054", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[98.04052, 1513015.0], [101.01998, 130358.0], [126.03515, 270418.0], [128.0309, 1130827.0], [129.03873, 894240.0], [134.04785, 187862.0], [135.03584, 106359.0], [136.04333, 85854.0], [140.03102, 72212.0], [144.02579, 576288.0], [146.02148, 1739781.0], [147.02966, 723489.0], [148.03722, 5717933.0], [153.04604, 178370.0], [155.04199, 750642.0], [156.02586, 62411.0], [164.03217, 431199.0], [174.01654, 1374723.0], [175.0481, 152887.0], [176.0318, 1685318.0], [183.0369, 1014810.0], [203.04269, 761411.0]]}, {"scannumber": "7721", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C21H16N4O5ClF", "inchikey": "UFEODZBUAFNAEU-UHFFFAOYSA-N", "inchi": "", "smiles": "CON=C(c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)C1=NOCCO1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"90.03426": "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N", "93.0339": "Theoretical m/z 93.033489, Mass diff 0 (4.42 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True", "95.04953": "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "104.04984": "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N", "105.04505": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "106.02911": "Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO", "111.04436": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "118.05279": "Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2", "119.03689": "Theoretical m/z 119.036566, Mass diff 0 (2.72 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-2H]+, Rule of HR False", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "122.04026": "Theoretical m/z 122.040602, Mass diff 0 (0 ppm), Formula C7H5FN", "129.01041": "Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC=1C=CC=CC1O, Annotation [C6H5ClO+H]+, Rule of HR True", "129.04503": "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2", "130.02905": "Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES N(=C)COC=1C=CC=CC1, Annotation [C8H9NO-5H]+, Rule of HR True", "130.04021": "Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3", "132.04463": "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True", "134.04034": "Theoretical m/z 134.040602, Mass diff 0 (0 ppm), Formula C8H5FN", "138.011": "Theoretical m/z 138.011052, Mass diff 0 (0 ppm), Formula C7H5ClN", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1OC, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00627": "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2", "144.03229": "Theoretical m/z 144.031811, Mass diff 0 (3.33 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-4H]+, Rule of HR False", "145.04005": "Theoretical m/z 145.039636, Mass diff 0 (2.85 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-3H]+, Rule of HR True", "150.03526": "Theoretical m/z 150.034967, Mass diff 0 (1.95 ppm), SMILES FCC(=N)OC=1C=CC=CC1, Annotation [C8H8FNO-3H]+, Rule of HR True", "151.00616": "Theoretical m/z 151.006301, Mass diff 0 (0 ppm), Formula C7H4ClN2", "154.04019": "Theoretical m/z 154.040522, Mass diff 0 (0 ppm), Formula C9H4N3", "157.04028": "Theoretical m/z 157.039641, Mass diff 0.001 (4.07 ppm), SMILES N=CC(=NOC)C=1C=CC=CC1, Annotation [C9H10N2O-5H]+, Rule of HR True", "159.036": "Theoretical m/z 159.035851, Mass diff -0.001 (0 ppm), Formula C9H4FN2", "160.02722": "Theoretical m/z 160.027765, Mass diff 0 (0 ppm), Formula C5H7ClN3O", "161.03488": "Theoretical m/z 161.035102, Mass diff 0 (0 ppm), Formula C8H5N2O2", "162.03548": "Theoretical m/z 162.034967, Mass diff 0.001 (3.17 ppm), SMILES FC=C(N=C)OC=1C=CC=CC1, Annotation [C9H8FNO-3H]+, Rule of HR True", "162.04268": "Theoretical m/z 162.043415, Mass diff 0 (0 ppm), Formula C5H9ClN3O", "162.0554": "Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES OCC(=NOC)C=1C=CC=CC1, Annotation [C9H11NO2-3H]+, Rule of HR True", "163.00633": "Theoretical m/z 163.006301, Mass diff -0.001 (0 ppm), Formula C8H4ClN2", "163.05046": "Theoretical m/z 163.050752, Mass diff 0 (0 ppm), Formula C8H7N2O2", "164.03441": "Theoretical m/z 164.034768, Mass diff 0 (0 ppm), Formula C8H6NO3", "168.00159": "Theoretical m/z 168.00163, Mass diff -0.001 (0 ppm), Formula C8H4ClFN", "170.03549": "Theoretical m/z 170.035437, Mass diff -0.001 (0 ppm), Formula C9H4N3O", "175.03069": "Theoretical m/z 175.030211, Mass diff 0 (2.73 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-5H]+, Rule of HR True", "176.0387": "Theoretical m/z 176.038037, Mass diff 0.001 (3.77 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-4H]+, Rule of HR False", "178.02998": "Theoretical m/z 178.030432, Mass diff 0 (0 ppm), Formula C9H5FNO2", "179.00104": "Theoretical m/z 179.001215, Mass diff 0 (0 ppm), Formula C8H4ClN2O", "183.99632": "Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES FC=C(OC=1C=CC=CC1Cl)N, Annotation [C8H7ClFNO-3H]+, Rule of HR True", "188.03847": "Theoretical m/z 188.038046, Mass diff 0 (2.25 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-2H]+, Rule of HR False", "189.04591": "Theoretical m/z 189.045871, Mass diff 0 (0.2 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-H]+, Rule of HR True", "191.02574": "Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO", "202.04166": "Theoretical m/z 202.042352, Mass diff 0 (0 ppm), Formula C12H9ClN", "205.04123": "Theoretical m/z 205.040775, Mass diff 0 (2.22 ppm), SMILES FC=1C(O)=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O2-H]+, Rule of HR True", "205.06093": "Theoretical m/z 205.060764, Mass diff 0 (0.81 ppm), SMILES ON=C(C1=NOCCO1)C=2C=CC=CC2, Annotation [C10H10N2O3-H]+, Rule of HR True", "214.00674": "Theoretical m/z 214.006565, Mass diff 0 (0.82 ppm), SMILES FC(=COC=1C=CC=CC1Cl)C(=N)O, Annotation [C9H7ClFNO2-H]+, Rule of HR True", "214.0412": "Theoretical m/z 214.041665, Mass diff 0 (0 ppm), Formula C11H5FN3O", "216.05721": "Theoretical m/z 216.058002, Mass diff 0 (0 ppm), Formula C13H11ClN", "218.03612": "Theoretical m/z 218.03658, Mass diff 0 (0 ppm), Formula C10H5FN3O2", "223.00748": "Theoretical m/z 223.0069, Mass diff 0.001 (2.6 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2Cl, Annotation [C10H6ClFN2O-H]+, Rule of HR True", "223.9912": "Theoretical m/z 223.990905, Mass diff 0 (1.32 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)CO, Annotation [C10H9ClFNO2-5H]+, Rule of HR True", "225.05933": "Theoretical m/z 225.059479, Mass diff 0 (0 ppm), Formula C11H11ClFN2", "228.04449": "Theoretical m/z 228.044939, Mass diff 0 (0 ppm), Formula C16H6NO", "229.02827": "Theoretical m/z 229.028206, Mass diff 0 (0.28 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-8H]+, Rule of HR False", "230.03622": "Theoretical m/z 230.036031, Mass diff 0 (0.82 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-7H]+, Rule of HR True", "240.04454": "Theoretical m/z 240.044939, Mass diff 0 (0 ppm), Formula C17H6NO", "241.05283": "Theoretical m/z 241.053251, Mass diff 0 (0 ppm), Formula C14H10ClN2", "244.05261": "Theoretical m/z 244.051675, Mass diff 0.001 (3.83 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C=NOC, Annotation [C12H10FN3O2-3H]+, Rule of HR True", "246.0312": "Theoretical m/z 246.030949, Mass diff 0 (1.02 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C(=N)O, Annotation [C11H12FN3O3-7H]+, Rule of HR True", "251.06181": "Theoretical m/z 251.062066, Mass diff 0 (0 ppm), Formula C15H8FN2O", "252.06947": "Theoretical m/z 252.070378, Mass diff 0 (0 ppm), Formula C12H12ClFN3", "255.03178": "Theoretical m/z 255.032516, Mass diff 0 (0 ppm), Formula C14H8ClN2O", "257.04721": "Theoretical m/z 257.046941, Mass diff 0 (1.05 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C12H13FN4O2-7H]+, Rule of HR True", "266.01273": "Theoretical m/z 266.013257, Mass diff 0 (0 ppm), Formula C11H6ClFN3O2", "274.06223": "Theoretical m/z 274.06225, Mass diff 0 (0.07 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C(=NOC)CO, Annotation [C13H12FN3O3-3H]+, Rule of HR True", "277.06509": "Theoretical m/z 277.065627, Mass diff 0 (0 ppm), Formula C13H11ClFN4", "278.07285": "Theoretical m/z 278.073652, Mass diff 0 (0 ppm), Formula C18H13ClN", "279.05734": "Theoretical m/z 279.056421, Mass diff 0.001 (3.29 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-3H]+, Rule of HR True", "280.06467": "Theoretical m/z 280.064246, Mass diff 0 (1.52 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-2H]+, Rule of HR False", "304.0531": "Theoretical m/z 304.053516, Mass diff 0 (1.37 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2-H]+, Rule of HR True", "306.0679": "Theoretical m/z 306.069166, Mass diff 0.001 (4.14 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2+H]+, Rule of HR True", "313.04251": "Theoretical m/z 313.04316, Mass diff 0 (0 ppm), Formula C18H11ClFO2", "315.03339": "Theoretical m/z 315.0331, Mass diff 0 (0.92 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2Cl)OC=3C=CC=CC3, Annotation [C16H10ClFN2O2-H]+, Rule of HR True", "318.06851": "Theoretical m/z 318.068567, Mass diff 0 (0 ppm), Formula C20H13ClNO", "331.0636": "Theoretical m/z 331.064405, Mass diff 0.001 (2.43 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C)OC=3C=CC=CC3Cl, Annotation [C17H12ClFN2O2+H]+, Rule of HR True", "340.02972": "Theoretical m/z 340.028344, Mass diff 0.001 (4.05 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-3H]+, Rule of HR True", "342.04449": "Theoretical m/z 342.043995, Mass diff 0 (1.45 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-H]+, Rule of HR True", "367.03973": "Theoretical m/z 367.03927, Mass diff 0 (1.25 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=N)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O2-3H]+, Rule of HR True", "383.03424": "Theoretical m/z 383.034173, Mass diff 0 (0.17 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=NO)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O3-3H]+, Rule of HR True"}, "num_peaks": "85", "compound_name": "Fluoxastrobin", "retention_time": "7.061409", "precursor_mz": "459.0882", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.03426, 262008.0], [93.0339, 81235.0], [95.04953, 126363.0], [104.04984, 132927.0], [105.04505, 96553.0], [106.02911, 119639.0], [111.04436, 132213.0], [118.05279, 109270.0], [119.03689, 143696.0], [120.04464, 501451.0], [122.04026, 150489.0], [129.01041, 330269.0], [129.04503, 292390.0], [130.02905, 326516.0], [130.04021, 649052.0], [132.04463, 118853.0], [134.04034, 93930.0], [138.011, 2207225.0], [138.99483, 184424.0], [139.00627, 992155.0], [144.03229, 102927.0], [145.04005, 956703.0], [150.03526, 1178492.0], [151.00616, 106379.0], [154.04019, 85122.0], [157.04028, 88434.0], [159.036, 96008.0], [160.02722, 141264.0], [160.04352, 103289.0], [161.03488, 323066.0], [162.03548, 140596.0], [162.04268, 203634.0], [162.0554, 114359.0], [163.00633, 194952.0], [163.05046, 168483.0], [164.03441, 768408.0], [168.00159, 464518.0], [170.03549, 190735.0], [175.03069, 390492.0], [176.0387, 156295.0], [178.02998, 1064297.0], [179.00104, 397625.0], [183.99632, 171687.0], [188.03847, 7591765.0], [188.05785, 92062.0], [189.04591, 91704.0], [190.04181, 129380.0], [191.02574, 180590.0], [202.04166, 121581.0], [205.04123, 347646.0], [205.06093, 241613.0], [214.00674, 231209.0], [214.0412, 97985.0], [216.05721, 78878.0], [218.03612, 98376.0], [223.00748, 102872.0], [223.9912, 115573.0], [225.05933, 90781.0], [228.04449, 112509.0], [229.02827, 136264.0], [230.03622, 724472.0], [240.04454, 142077.0], [241.05283, 128789.0], [244.05261, 88750.0], [246.0312, 274116.0], [251.06181, 83031.0], [252.06947, 77596.0], [255.03178, 103007.0], [257.04721, 91609.0], [266.01273, 226670.0], [274.06223, 117152.0], [277.06509, 115503.0], [278.07285, 221625.0], [279.05734, 137186.0], [280.06467, 243149.0], [304.0531, 127719.0], [306.0679, 3047910.0], [313.04251, 87383.0], [315.03339, 303129.0], [318.06851, 266951.0], [331.0636, 304000.0], [340.02972, 444209.0], [342.04449, 118004.0], [367.03973, 216560.0], [383.03424, 104628.0]]}, {"scannumber": "3979", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C17H16NO2F3", "inchikey": "PTCGDEVVHUXTMP-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(Oc1cccc(c1)N=C(c1ccccc1C(F)(F)F)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"111.04436": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "130.02905": "Theoretical m/z 130.029289, Mass diff 0 (0 ppm), Formula C8H4NO", "145.02599": "Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True", "166.06538": "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N", "173.02094": "Theoretical m/z 173.021424, Mass diff 0 (0 ppm), Formula C8H4F3O", "194.0601": "Theoretical m/z 194.060037, Mass diff 0 (0.32 ppm), SMILES OC1=CC=CC(N=CC=2C=CC=CC2)=C1, Annotation [C13H11NO-3H]+, Rule of HR True", "214.06641": "Theoretical m/z 214.066817, Mass diff 0 (0 ppm), Formula C13H9FNO", "222.05511": "Theoretical m/z 222.055503, Mass diff 0 (0 ppm), Formula C14H8NO2", "242.06139": "Theoretical m/z 242.061732, Mass diff 0 (0 ppm), Formula C14H9FNO2", "262.06796": "Theoretical m/z 262.067402, Mass diff 0.001 (2.13 ppm), SMILES FC(F)C=1C=CC=CC1C(O)=NC=2C=CC=C(O)C2, Annotation [C14H11F2NO2-H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Flutolanil", "retention_time": "6.193638", "precursor_mz": "324.1214", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[111.04436, 4020810.0], [121.03985, 3392917.0], [130.02905, 2402830.0], [145.02599, 877135.0], [166.06538, 168609.0], [173.02094, 3306207.0], [194.0601, 203214.0], [214.06641, 383897.0], [222.05511, 217155.0], [242.05533, 161728.0], [242.06139, 15929322.0], [262.06796, 878870.0]]}, {"scannumber": "3970", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C17H19NO4", "inchikey": "CIEXPHRYOLIQQD-ZDUSSCGKSA-N", "inchi": "", "smiles": "COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"95.01299": "Theoretical m/z 95.01276, Mass diff 0 (2.42 ppm), SMILES O=CC=1OC=CC1, Annotation [C5H4O2-H]+, Rule of HR True"}, "num_peaks": "1", "compound_name": "Furalaxyl", "retention_time": "6.193638", "precursor_mz": "302.1392", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[95.01299, 22120298.0]]}, {"scannumber": "2732", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C14H14N2OCl2", "inchikey": "PZBPKYOVPCNPJY-AWEZNQCLSA-N", "inchi": "", "smiles": "C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"102.04659": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "109.0761": "Theoretical m/z 109.076573, Mass diff 0 (0 ppm), Formula C6H9N2", "122.99966": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "141.0703": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "149.01559": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "158.97626": "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "172.99223": "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True", "175.03131": "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl", "186.97179": "Theoretical m/z 186.9712, Mass diff 0.001 (3.15 ppm), SMILES ClC1=CC=C(C(Cl)=C1)COC, Annotation [C8H8Cl2O-3H]+, Rule of HR True", "200.98682": "Theoretical m/z 200.986841, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(OC)C, Annotation [C9H10Cl2O-3H]+, Rule of HR True", "255.00883": "Theoretical m/z 255.008655, Mass diff 0 (0.69 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)CN2C=NC=C2, Annotation [C11H10Cl2N2O-H]+, Rule of HR True"}, "num_peaks": "17", "compound_name": "Imazalil", "retention_time": "3.913752", "precursor_mz": "297.0566", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[102.04659, 83349.0], [109.0761, 370634.0], [122.99966, 169161.0], [129.07021, 173674.0], [137.01562, 175055.0], [138.02319, 151710.0], [141.0703, 676682.0], [149.01559, 103927.0], [150.02344, 201572.0], [158.97626, 8128112.0], [164.03893, 173925.0], [172.99223, 1736974.0], [175.03131, 122074.0], [176.0387, 901695.0], [186.97179, 139839.0], [200.98682, 142186.0], [255.00883, 411510.0]]}, {"scannumber": "2109", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C9H10N5O2Cl", "inchikey": "YWTYJOPNNQFBPC-UHFFFAOYSA-N", "inchi": "", "smiles": "O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"99.05553": "Theoretical m/z 99.055838, Mass diff 0 (0 ppm), Formula C4H7N2O", "105.04505": "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-3H]+, Rule of HR True", "106.06546": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "107.06065": "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-H]+, Rule of HR True", "113.00283": "Theoretical m/z 113.002679, Mass diff 0 (1.34 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN]+, Rule of HR False", "119.06059": "Theoretical m/z 119.060373, Mass diff 0 (1.83 ppm), SMILES N=1C=CC=C(C1)CNC, Annotation [C7H10N2-3H]+, Rule of HR True", "120.05593": "Theoretical m/z 120.056172, Mass diff 0 (0 ppm), Formula C6H6N3", "126.01085": "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True", "127.01869": "Theoretical m/z 127.018327, Mass diff 0 (2.86 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN]+, Rule of HR False", "128.02625": "Theoretical m/z 128.026152, Mass diff 0 (0.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN+H]+, Rule of HR True", "131.06062": "Theoretical m/z 131.060378, Mass diff 0 (1.85 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-5H]+, Rule of HR True", "132.05562": "Theoretical m/z 132.056172, Mass diff 0 (0 ppm), Formula C7H6N3", "133.076": "Theoretical m/z 133.076028, Mass diff 0 (0.21 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-3H]+, Rule of HR True", "134.07159": "Theoretical m/z 134.071822, Mass diff 0 (0 ppm), Formula C7H8N3", "141.02173": "Theoretical m/z 141.021396, Mass diff 0 (2.37 ppm), SMILES ClC1=NC=C(C=C1)CN, Annotation [C6H7ClN2-H]+, Rule of HR True", "146.0717": "Theoretical m/z 146.071273, Mass diff 0 (2.92 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-5H]+, Rule of HR True", "147.06651": "Theoretical m/z 147.067071, Mass diff 0 (0 ppm), Formula C7H7N4", "148.08702": "Theoretical m/z 148.086923, Mass diff 0 (0.66 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-3H]+, Rule of HR True", "158.07153": "Theoretical m/z 158.071267, Mass diff 0 (1.66 ppm), SMILES N=1C=CC=C(C1)CN2C=NCC2, Annotation [C9H11N3-3H]+, Rule of HR True", "159.06667": "Theoretical m/z 159.067071, Mass diff 0 (0 ppm), Formula C8H7N4", "166.01717": "Theoretical m/z 166.016656, Mass diff 0.001 (3.09 ppm), SMILES ClC1=NC=C(C=C1)CNC=N, Annotation [C7H8ClN3-3H]+, Rule of HR True", "167.03738": "Theoretical m/z 167.037057, Mass diff 0 (1.93 ppm), SMILES ClC1=NC=C(C=C1)CNCC, Annotation [C8H11ClN2-3H]+, Rule of HR True", "173.08266": "Theoretical m/z 173.082177, Mass diff 0 (2.79 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-3H]+, Rule of HR True", "175.09782": "Theoretical m/z 175.097828, Mass diff 0 (0.04 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-H]+, Rule of HR True", "180.03256": "Theoretical m/z 180.032297, Mass diff 0 (1.46 ppm), SMILES ClC1=NC=C(C=C1)CN(C=N)C, Annotation [C8H10ClN3-3H]+, Rule of HR True", "181.02791": "Theoretical m/z 181.027551, Mass diff 0 (1.98 ppm), SMILES ClC1=NC=C(C=C1)CNC(=N)N, Annotation [C7H9ClN4-3H]+, Rule of HR True", "191.09306": "Theoretical m/z 191.093286, Mass diff 0 (0 ppm), Formula C9H11N4O", "194.04849": "Theoretical m/z 194.047947, Mass diff 0.001 (2.8 ppm), SMILES ClC1=NC=C(C=C1)CN2C=NCC2, Annotation [C9H10ClN3-H]+, Rule of HR True", "209.05885": "Theoretical m/z 209.058857, Mass diff 0 (0.03 ppm), SMILES ClC1=NC=C(C=C1)CN2C(=NCC2)N, Annotation [C9H11ClN4-H]+, Rule of HR True"}, "num_peaks": "36", "compound_name": "Imidacloprid", "retention_time": "3.079668", "precursor_mz": "256.0602", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[99.05553, 45726.0], [105.04505, 49039.0], [106.06546, 54345.0], [107.06065, 64812.0], [113.00283, 42520.0], [119.04804, 44604.0], [119.06059, 69901.0], [120.05593, 48869.0], [126.01085, 269914.0], [127.01869, 53555.0], [128.02625, 263416.0], [131.06062, 65155.0], [132.05562, 39478.0], [133.06364, 158210.0], [133.076, 126641.0], [134.07159, 138270.0], [141.02173, 133666.0], [146.05891, 66316.0], [146.0717, 317182.0], [147.06651, 418911.0], [148.08702, 165957.0], [158.07153, 211685.0], [159.06667, 39062.0], [159.07906, 265140.0], [166.01717, 43422.0], [167.03738, 137027.0], [173.08266, 507123.0], [174.09048, 481291.0], [175.09782, 2784924.0], [180.03256, 49532.0], [181.02791, 160573.0], [191.09306, 100802.0], [194.04849, 73037.0], [208.05171, 91411.0], [209.05724, 1316587.0], [209.05885, 3531093.0]]}, {"scannumber": "7168", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C23H22NO4Cl", "inchikey": "KWLVWJPJKJMCSH-JOCHJYFZSA-N", "inchi": "", "smiles": "C#CCOC(c1ccc(cc1)Cl)C(=NCCc1ccc(c(c1)OC)OCC#C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"204.10207": "Theoretical m/z 204.101911, Mass diff 0 (0.78 ppm), SMILES C#CCOC1=CC=C(C=C1)CCN=CO, Annotation [C12H13NO2+H]+, Rule of HR True", "328.11053": "Theoretical m/z 328.109877, Mass diff 0.001 (1.99 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C=C2, Annotation [C19H18ClNO2+H]+, Rule of HR True", "356.10495": "Theoretical m/z 356.104786, Mass diff 0 (0.46 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C20H20ClNO3-H]+, Rule of HR True", "412.13226": "Theoretical m/z 412.131025, Mass diff 0.001 (3 ppm), SMILES ClC1=CC=C(C=C1)C(OCC#C)C(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C23H22ClNO4+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Mandipropamid", "retention_time": "6.964275", "precursor_mz": "412.1314", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[204.10207, 530532.0], [328.11053, 16472820.0], [356.10495, 7175862.0], [412.04471, 215694.0], [412.13226, 2828841.0]]}, {"scannumber": "7089", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C14H13N3", "inchikey": "CIFWZNRJIBNXRE-UHFFFAOYSA-N", "inchi": "", "smiles": "CC#Cc1nc(Nc2ccccc2)nc(c1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03882": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.03403": "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=C(C#CC)C=C, Annotation [C6H7N-3H]+, Rule of HR True", "91.04182": "Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False", "91.05441": "Theoretical m/z 91.054223, Mass diff 0 (2.05 ppm), SMILES C(#CCC=CC)C, Annotation [C7H10-3H]+, Rule of HR True", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "94.06544": "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True", "104.04984": "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-3H]+, Rule of HR True", "105.04505": "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True", "105.05748": "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-2H]+, Rule of HR False", "106.06546": "Theoretical m/z 106.065128, Mass diff 0 (3.13 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-H]+, Rule of HR True", "107.06065": "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True", "107.07314": "Theoretical m/z 107.072953, Mass diff 0 (1.75 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N]+, Rule of HR False", "115.05464": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.0497": "Theoretical m/z 116.049476, Mass diff 0 (1.93 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-5H]+, Rule of HR True", "117.0574": "Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-4H]+, Rule of HR False", "118.05279": "Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2]+, Rule of HR False", "118.06553": "Theoretical m/z 118.065126, Mass diff 0 (3.42 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-3H]+, Rule of HR True", "119.06059": "Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2+H]+, Rule of HR True", "121.07632": "Theoretical m/z 121.076025, Mass diff 0 (2.44 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2+H]+, Rule of HR True", "128.04958": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", "128.06239": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.04503": "Theoretical m/z 129.044723, Mass diff 0 (2.38 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-5H]+, Rule of HR True", "129.05762": "Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "130.04021": "Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES C(#CC)C1=NC(=NC=C1)N, Annotation [C7H7N3-3H]+, Rule of HR True", "130.06528": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "131.06062": "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES C(#CC)C1=NC=NC(=C1)C, Annotation [C8H8N2-H]+, Rule of HR True", "139.05466": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "140.0497": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.05769": "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N", "142.06525": "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N", "143.06068": "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True", "143.07307": "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N", "146.0717": "Theoretical m/z 146.071277, Mass diff 0 (2.89 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)N, Annotation [C8H9N3-H]+, Rule of HR True", "153.06992": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "154.06532": "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N", "155.06065": "Theoretical m/z 155.060373, Mass diff 0 (1.79 ppm), SMILES C#CC=NCNC=1C=CC=CC1, Annotation [C10H10N2-3H]+, Rule of HR True", "156.06825": "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False", "156.08081": "Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N", "157.0762": "Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True", "158.08434": "Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False", "159.09198": "Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True", "166.06538": "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N", "167.06058": "Theoretical m/z 167.060378, Mass diff 0 (1.21 ppm), SMILES C#CC(=NCNC=1C=CC=CC1)C, Annotation [C11H12N2-5H]+, Rule of HR True", "168.06824": "Theoretical m/z 168.068203, Mass diff 0 (0.22 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-4H]+, Rule of HR False", "168.08109": "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N", "169.07619": "Theoretical m/z 169.076028, Mass diff 0 (0.96 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-3H]+, Rule of HR True", "170.0968": "Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N", "178.06569": "Theoretical m/z 178.065674, Mass diff -0.001 (0 ppm), Formula C13H8N", "179.06082": "Theoretical m/z 179.060923, Mass diff 0 (0 ppm), Formula C12H7N2", "180.08119": "Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N", "181.07629": "Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2", "182.08427": "Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-4H]+, Rule of HR False", "182.09682": "Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N", "183.09206": "Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-3H]+, Rule of HR True", "184.08746": "Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True", "184.09952": "Theoretical m/z 184.099493, Mass diff 0 (0.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-2H]+, Rule of HR False", "190.06572": "Theoretical m/z 190.065674, Mass diff -0.001 (0 ppm), Formula C14H8N", "191.06046": "Theoretical m/z 191.060923, Mass diff 0 (0 ppm), Formula C13H7N2", "193.07642": "Theoretical m/z 193.076018, Mass diff 0 (2.08 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-5H]+, Rule of HR True", "194.0717": "Theoretical m/z 194.071277, Mass diff 0 (2.18 ppm), SMILES C#CC1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C12H9N3-H]+, Rule of HR True", "195.09225": "Theoretical m/z 195.091668, Mass diff 0.001 (2.98 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-3H]+, Rule of HR True", "197.10789": "Theoretical m/z 197.107319, Mass diff 0.001 (2.9 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-H]+, Rule of HR True", "205.07669": "Theoretical m/z 205.076573, Mass diff -0.001 (0 ppm), Formula C14H9N2", "207.0918": "Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2", "208.08714": "Theoretical m/z 208.086918, Mass diff 0 (1.07 ppm), SMILES C(#CC)C1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C13H11N3-H]+, Rule of HR True", "222.10307": "Theoretical m/z 222.103122, Mass diff 0 (0 ppm), Formula C14H12N3", "224.119": "Theoretical m/z 224.118223, Mass diff 0.001 (3.47 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)NC=2C=CC=CC2, Annotation [C14H13N3+H]+, Rule of HR True"}, "num_peaks": "102", "compound_name": "Mepanipyrim", "retention_time": "6.936112", "precursor_mz": "224.1185", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 517274.0], [90.03403, 2492239.0], [91.04182, 279822.0], [91.05441, 689902.0], [92.0498, 1156467.0], [93.0575, 1581720.0], [94.04169, 907699.0], [94.06544, 4247548.0], [95.04928, 7648441.0], [96.04461, 836099.0], [104.04984, 9863130.0], [105.04505, 4799141.0], [105.05748, 280682.0], [106.05285, 481449.0], [106.06546, 21345988.0], [107.06065, 1636304.0], [107.07314, 792818.0], [115.05464, 3041902.0], [116.0497, 1214108.0], [117.0574, 623912.0], [118.05279, 352181.0], [118.06553, 2089902.0], [119.06059, 6016274.0], [121.07632, 4716914.0], [122.06017, 546355.0], [124.07606, 570495.0], [128.04958, 351035.0], [128.06239, 268794.0], [129.04503, 342815.0], [129.05762, 223642.0], [129.07021, 809903.0], [130.04021, 505143.0], [130.05293, 226615.0], [130.06528, 631733.0], [131.06062, 6745162.0], [132.06825, 1922003.0], [139.05466, 759207.0], [139.08679, 888214.0], [140.0497, 2660486.0], [141.05769, 432867.0], [142.06525, 4535240.0], [143.06068, 6551342.0], [143.07307, 827696.0], [146.06033, 239932.0], [146.0717, 582762.0], [147.07945, 1981982.0], [149.07127, 472905.0], [152.06248, 907036.0], [153.06992, 747588.0], [154.06532, 634466.0], [155.06065, 477098.0], [156.06825, 343240.0], [156.08081, 938982.0], [157.0762, 689823.0], [157.08888, 215289.0], [158.08434, 241364.0], [159.09198, 967686.0], [160.07613, 1334605.0], [165.05745, 274138.0], [166.06538, 1659086.0], [167.06058, 783829.0], [167.07332, 1978108.0], [168.06824, 5290008.0], [168.08109, 220063.0], [169.06438, 286507.0], [169.07619, 592750.0], [170.0968, 225887.0], [178.06569, 490619.0], [179.06082, 272597.0], [179.07304, 1573880.0], [180.08119, 4503916.0], [181.07629, 4276790.0], [181.08871, 558180.0], [182.08427, 8178091.0], [182.09682, 299282.0], [183.07944, 1118528.0], [183.09206, 3652070.0], [184.08746, 3084619.0], [184.09952, 366883.0], [185.0714, 378043.0], [190.06572, 671329.0], [191.06046, 256444.0], [191.07323, 287427.0], [192.06876, 5238670.0], [193.07642, 340761.0], [194.0717, 335171.0], [194.08405, 455850.0], [195.09225, 1664615.0], [196.0995, 1003846.0], [197.09528, 319437.0], [197.10789, 734438.0], [205.07669, 7605397.0], [206.08452, 12079029.0], [207.0798, 627312.0], [207.0918, 5892684.0], [208.08714, 6327165.0], [208.09923, 895713.0], [209.09537, 7619410.0], [221.09558, 532629.0], [222.10307, 5281894.0], [223.11121, 2054946.0], [224.119, 13923746.0]]}, {"scannumber": "1471", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C7H14N4O3", "inchikey": "YKBZOVFACRVRJN-ZCFIWIBFSA-N", "inchi": "", "smiles": "CN=C(NN(=O)=O)NCC1COCC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"100.0872": "Theoretical m/z 100.086925, Mass diff 0 (2.75 ppm), SMILES N(=C(N)NCC)C, Annotation [C4H11N3-H]+, Rule of HR True", "112.08705": "Theoretical m/z 112.086923, Mass diff 0 (1.13 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-3H]+, Rule of HR True", "114.10273": "Theoretical m/z 114.102573, Mass diff 0 (1.38 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-H]+, Rule of HR True", "128.11842": "Theoretical m/z 128.118229, Mass diff 0 (1.49 ppm), SMILES N(=C(N)NCCCC)C, Annotation [C6H15N3-H]+, Rule of HR True", "203.11415": "Theoretical m/z 203.113859, Mass diff 0 (1.43 ppm), SMILES O=N(=O)NC(=NC)NCC1COCC1, Annotation [C7H14N4O3+H]+, Rule of HR True"}, "num_peaks": "13", "compound_name": "Dinotefuran", "retention_time": "1.502809", "precursor_mz": "203.1141", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[87.07939, 212770.0], [100.0872, 147065.0], [101.09495, 14292.0], [112.08705, 103076.0], [113.09509, 522233.0], [114.10273, 536607.0], [127.11057, 50518.0], [128.11842, 69200.0], [129.08989, 1106553.0], [129.12611, 128089.0], [157.12112, 345152.0], [173.11627, 46987.0], [203.11415, 399504.0]]}, {"scannumber": "8648", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C24H16N4O2F6", "inchikey": "MIFOMMKAVSCNKQ-UHFFFAOYSA-N", "inchi": "", "smiles": "N#Cc1ccc(cc1)CC(=NN=C(Nc1ccc(cc1)OC(F)(F)F)O)c1cccc(c1)C(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "110.06045": "Theoretical m/z 110.060041, Mass diff 0 (3.71 ppm), SMILES OC1=CC=C(N)C=C1, Annotation [C6H7NO+H]+, Rule of HR True", "116.0497": "Theoretical m/z 116.049472, Mass diff 0 (1.96 ppm), SMILES N#CC1=CC=C(C=C1)C, Annotation [C8H7N-H]+, Rule of HR True", "128.04958": "Theoretical m/z 128.049478, Mass diff 0 (0.8 ppm), SMILES N#CC1=CC=C(C=C1)CC, Annotation [C9H9N-3H]+, Rule of HR True", "159.04192": "Theoretical m/z 159.041614, Mass diff 0 (1.92 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C, Annotation [C8H7F3-H]+, Rule of HR True", "171.04201": "Theoretical m/z 171.04162, Mass diff 0 (2.28 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)CC, Annotation [C9H9F3-3H]+, Rule of HR True", "174.05289": "Theoretical m/z 174.052504, Mass diff 0 (2.22 ppm), SMILES FC(F)(F)C=1C=CC=C(C=N)C1, Annotation [C8H6F3N+H]+, Rule of HR True", "176.03242": "Theoretical m/z 176.031772, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO-H]+, Rule of HR True", "177.04025": "Theoretical m/z 177.039597, Mass diff 0.001 (3.69 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO]+, Rule of HR False", "178.04784": "Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True", "190.065": "Theoretical m/z 190.065515, Mass diff 0 (0 ppm), Formula C6H9F5N", "191.07323": "Theoretical m/z 191.073299, Mass diff 0 (0 ppm), Formula C9H8FN4", "204.02695": "Theoretical m/z 204.027238, Mass diff 0 (0 ppm), Formula C8H5F3NO2", "219.09236": "Theoretical m/z 219.091678, Mass diff 0.001 (3.11 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C=2C=CC=CC2, Annotation [C15H12N2-H]+, Rule of HR True", "220.05638": "Theoretical m/z 220.057395, Mass diff 0 (0 ppm), Formula C12H8F2NO", "221.05324": "Theoretical m/z 221.053236, Mass diff 0 (0.02 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NC(=N)O, Annotation [C8H7F3N2O2+H]+, Rule of HR True", "233.05731": "Theoretical m/z 233.05781, Mass diff 0 (0 ppm), Formula C14H8F3", "238.06659": "Theoretical m/z 238.066817, Mass diff 0 (0 ppm), Formula C15H9FNO", "240.06252": "Theoretical m/z 240.063624, Mass diff 0.001 (0 ppm), Formula C12H9F3NO", "245.07082": "Theoretical m/z 245.071329, Mass diff 0 (0 ppm), Formula C8H10F5N2O", "247.06392": "Theoretical m/z 247.063129, Mass diff -0.001 (0 ppm), Formula C11H8FN4O2", "247.06705": "Theoretical m/z 247.067151, Mass diff 0 (0 ppm), Formula C16H8FN2", "260.0687": "Theoretical m/z 260.06817, Mass diff 0.001 (2.04 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)CC=2C=CC=CC2, Annotation [C15H12F3N-3H]+, Rule of HR True", "267.07318": "Theoretical m/z 267.072839, Mass diff 0 (1.28 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)F, Annotation [C16H12F2N2-3H]+, Rule of HR True", "273.06406": "Theoretical m/z 273.065101, Mass diff 0 (0 ppm), Formula C12H9F4N2O", "273.07617": "Theoretical m/z 273.077086, Mass diff 0.001 (3.36 ppm), SMILES N#CC1=CC=C(C=C1)CC=NN=CNC2=CC=C(O)C=C2, Annotation [C16H14N4O-5H]+, Rule of HR True", "287.07932": "Theoretical m/z 287.079059, Mass diff 0 (0.91 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)(F)F, Annotation [C16H11F3N2-H]+, Rule of HR True", "330.08609": "Theoretical m/z 330.084888, Mass diff 0.001 (3.64 ppm), SMILES N#CC1=CC=C(C=C1)CC(=NN=CO)C2=CC=CC(=C2)C(F)(F)F, Annotation [C17H12F3N3O-H]+, Rule of HR True"}, "num_peaks": "33", "compound_name": "Metaflumizone", "retention_time": "7.19479", "precursor_mz": "507.1251", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 112603.0], [92.0498, 159120.0], [93.0575, 96261.0], [110.06045, 137716.0], [116.0497, 2188022.0], [128.04958, 82526.0], [159.04192, 72170.0], [171.04201, 111513.0], [174.05289, 67561.0], [176.03242, 127986.0], [177.04025, 145377.0], [178.04784, 4081576.0], [190.065, 44917.0], [191.07323, 105042.0], [204.02695, 55744.0], [218.08452, 1276107.0], [219.09236, 53088.0], [220.05638, 42611.0], [221.05324, 329863.0], [233.05731, 59799.0], [238.06659, 64784.0], [240.06252, 447032.0], [245.07082, 222043.0], [247.06392, 273902.0], [247.06705, 1414469.0], [260.0687, 348712.0], [267.07318, 2569566.0], [273.06406, 84541.0], [273.07617, 78440.0], [286.07156, 143270.0], [287.07932, 2154516.0], [288.0871, 575359.0], [330.08609, 207585.0]]}, {"scannumber": "3592", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C15H21NO4", "inchikey": "ZQEIXNIJLIKNTD-LBPRGKRZSA-N", "inchi": "", "smiles": "COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "105.06991": "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True", "117.0574": "Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-4H]+, Rule of HR False", "118.06519": "Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-3H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.081": "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True", "121.08883": "Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False", "130.06528": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "131.0731": "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "133.08878": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "134.09659": "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N", "144.08099": "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N", "145.08881": "Theoretical m/z 145.088604, Mass diff 0 (1.42 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-4H]+, Rule of HR False", "146.09682": "Theoretical m/z 146.096429, Mass diff 0 (2.68 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True", "148.11217": "Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True", "150.09151": "Theoretical m/z 150.091337, Mass diff 0 (1.15 ppm), SMILES O=CNC=1C(=CC=CC1C)C, Annotation [C9H11NO+H]+, Rule of HR True", "158.0966": "Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N", "160.11201": "Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N", "162.12798": "Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N", "164.10716": "Theoretical m/z 164.106993, Mass diff 0 (1.02 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO+H]+, Rule of HR True", "192.13879": "Theoretical m/z 192.138288, Mass diff 0 (2.61 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)C, Annotation [C12H17NO+H]+, Rule of HR True", "220.13348": "Theoretical m/z 220.133213, Mass diff 0 (1.21 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)COC, Annotation [C13H19NO2-H]+, Rule of HR True"}, "num_peaks": "24", "compound_name": "Metalaxyl", "retention_time": "5.550616", "precursor_mz": "280.1547", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 81742.0], [105.06991, 446715.0], [117.0574, 85397.0], [118.06519, 181419.0], [119.0857, 203031.0], [120.081, 86040.0], [121.08883, 168662.0], [130.06528, 459915.0], [131.0731, 294735.0], [132.08089, 1629425.0], [133.08878, 1053467.0], [134.09659, 2186175.0], [144.08099, 390383.0], [145.08881, 2412390.0], [146.09682, 729220.0], [147.10434, 123350.0], [148.11217, 2255058.0], [150.09151, 223495.0], [158.0966, 105904.0], [160.11201, 8036024.0], [162.12798, 1800051.0], [164.10716, 139534.0], [192.13879, 614235.0], [220.13348, 136200.0]]}, {"scannumber": "4181", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C15H17N4Cl", "inchikey": "HZJKXKUJVSEEFU-HNNXBMFYSA-N", "inchi": "", "smiles": "CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03882": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "115.05431": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06212": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "125.01533": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "128.04958": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", "130.06528": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "149.01559": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "150.0106": "Theoretical m/z 150.010502, Mass diff 0 (0.66 ppm), SMILES N#CCC1=CC=C(Cl)C=C1, Annotation [C8H6ClN-H]+, Rule of HR True", "151.03107": "Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl", "153.06992": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "164.02652": "Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN-H]+, Rule of HR True", "166.04185": "Theoretical m/z 166.041807, Mass diff 0 (0.26 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN+H]+, Rule of HR True", "175.03131": "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl", "178.04208": "Theoretical m/z 178.041797, Mass diff 0 (1.59 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)(C)C, Annotation [C10H10ClN-H]+, Rule of HR True"}, "num_peaks": "18", "compound_name": "Myclobutanil", "retention_time": "6.259462", "precursor_mz": "289.1221", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 46919.0], [98.99973, 29039.0], [115.05431, 84807.0], [116.06212, 93918.0], [125.01308, 47666.0], [125.01533, 2894088.0], [128.04958, 45144.0], [130.06528, 66651.0], [137.01562, 42490.0], [149.01559, 47429.0], [150.0106, 90969.0], [151.03107, 531808.0], [153.06992, 32172.0], [164.02652, 222253.0], [166.04185, 38601.0], [168.09337, 31175.0], [175.03131, 41390.0], [178.04208, 93247.0]]}, {"scannumber": "3029", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C14H18N2O4", "inchikey": "UWVQIROCRJWDKL-UHFFFAOYSA-N", "inchi": "", "smiles": "COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"102.05517": "Theoretical m/z 102.055503, Mass diff 0 (0 ppm), Formula C4H8NO2", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "133.08878": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "160.07613": "Theoretical m/z 160.075693, Mass diff 0 (2.73 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO-3H]+, Rule of HR True", "192.10234": "Theoretical m/z 192.101902, Mass diff 0 (2.28 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)COC, Annotation [C11H15NO2-H]+, Rule of HR True", "219.11325": "Theoretical m/z 219.112802, Mass diff 0 (2.05 ppm), SMILES O=C(N(NC)C=1C(=CC=CC1C)C)COC, Annotation [C12H18N2O2-3H]+, Rule of HR True", "279.13367": "Theoretical m/z 279.133924, Mass diff 0 (0.91 ppm), SMILES O=C1OCCN1N(C(=O)COC)C=2C(=CC=CC2C)C, Annotation [C14H18N2O4+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Oxadixyl", "retention_time": "4.402048", "precursor_mz": "279.1344", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[102.05517, 448694.0], [132.08089, 139055.0], [133.08878, 111093.0], [160.07613, 49235.0], [192.10234, 94587.0], [219.11325, 4470994.0], [279.13367, 216370.0]]}, {"scannumber": "7968", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C15H16N3O2Cl3", "inchikey": "TVLSRXXIMLFWEO-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"265.95453": "Theoretical m/z 265.953693, Mass diff 0.001 (3.15 ppm), SMILES O=CNCCOC=1C(Cl)=CC(Cl)=CC1Cl, Annotation [C9H8Cl3NO2-H]+, Rule of HR True", "308.00125": "Theoretical m/z 308.000629, Mass diff 0.001 (2.02 ppm), SMILES O=CN(CCOC=1C(Cl)=CC(Cl)=CC1Cl)CCC, Annotation [C12H14Cl3NO2-H]+, Rule of HR True", "376.03964": "Theoretical m/z 376.038099, Mass diff 0.002 (4.1 ppm), SMILES O=C(N1C=NC=C1)N(CCOC=2C(Cl)=CC(Cl)=CC2Cl)CCC, Annotation [C15H16Cl3N3O2+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Prochloraz", "retention_time": "7.089308", "precursor_mz": "376.0388", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[265.95453, 2776909.0], [308.00125, 53942956.0], [376.03964, 3704219.0]]}, {"scannumber": "2214", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "ISEUFVQQFVOBCY-UHFFFAOYSA-N", "inchi": "", "smiles": "COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3", "97.03974": "Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True", "114.06643": "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True"}, "num_peaks": "16", "compound_name": "Prometon_1", "retention_time": "3.185351", "precursor_mz": "226.1667", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 254026.0], [85.07622, 1248785.0], [86.03511, 7693232.0], [96.05572, 2045746.0], [97.03974, 2776563.0], [99.06665, 1175450.0], [100.05066, 9824308.0], [110.04619, 496522.0], [110.0716, 223643.0], [114.06643, 4195590.0], [128.08185, 3094754.0], [138.07761, 783556.0], [142.07253, 19868644.0], [168.0881, 278497.0], [170.10394, 12296676.0], [184.11964, 1858746.0]]}, {"scannumber": "2376", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "ISEUFVQQFVOBCY-UHFFFAOYSA-N", "inchi": "", "smiles": "COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3", "97.03974": "Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True", "113.0825": "Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4", "114.06643": "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True", "125.0461": "Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1NC(=NCN1)OC, Annotation [C4H8N4O-3H]+, Rule of HR True", "127.09787": "Theoretical m/z 127.097828, Mass diff 0 (0.33 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-H]+, Rule of HR True", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True", "153.07755": "Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True", "226.16615": "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NC(C)C)NC(=NC(C)C)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Prometon_2", "retention_time": "3.288845", "precursor_mz": "226.1663", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 203704.0], [85.07622, 1795800.0], [86.03511, 4360152.0], [96.05572, 3992152.0], [97.03974, 3296917.0], [99.06665, 489124.0], [100.05066, 11922340.0], [110.04619, 311190.0], [110.0716, 143123.0], [113.0825, 152844.0], [114.06643, 5615716.0], [125.0461, 170765.0], [127.09787, 169642.0], [128.08185, 4145137.0], [129.0112, 167032.0], [138.07761, 953215.0], [142.07253, 8482599.0], [153.07755, 208846.0], [168.0881, 343548.0], [170.10394, 12923365.0], [184.11964, 137608.0], [226.16615, 243943.0]]}, {"scannumber": "1328", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C10H11N5O", "inchikey": "QHMTXANCGGJZRX-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=NN=C(N(C1)N=Cc1cccnc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"96.04461": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "105.04506": "Theoretical m/z 105.044727, Mass diff 0 (3.17 ppm), SMILES N=CC=1C=NC=CC1, Annotation [C6H6N2-H]+, Rule of HR True"}, "num_peaks": "2", "compound_name": "Pymetrozine", "retention_time": "1.373368", "precursor_mz": "218.1044", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[96.04461, 383408.0], [105.04506, 15166273.0]]}, {"scannumber": "3243", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C13H15NO2", "inchikey": "YPCALTGLHFLNGA-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1ccccc1)C1=C(C)OCCC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"95.04928": "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1C=C(C)CCC1, Annotation [C6H10O-3H]+, Rule of HR True", "97.02871": "Theoretical m/z 97.028403, Mass diff 0 (3.16 ppm), SMILES OCC=C(OC)C, Annotation [C5H10O2-5H]+, Rule of HR True", "97.06489": "Theoretical m/z 97.064792, Mass diff 0 (1.01 ppm), SMILES O1C(=CCCC1)C, Annotation [C6H10O-H]+, Rule of HR True", "107.04936": "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O", "125.05998": "Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2"}, "num_peaks": "8", "compound_name": "Pyracarbolid", "retention_time": "4.72542", "precursor_mz": "218.1182", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.04956, 222486.0], [95.04928, 559755.0], [97.02871, 2882447.0], [97.06489, 514552.0], [105.04477, 279492.0], [107.04936, 2653095.0], [115.03907, 949155.0], [125.05998, 14590636.0]]}, {"scannumber": "3684", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C12H13N3", "inchikey": "ZLIBICFPKPWGIZ-UHFFFAOYSA-N", "inchi": "", "smiles": "Cc1cc(C)nc(n1)Nc1ccccc1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "105.04505": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "107.06065": "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True", "115.05464": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.0497": "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N", "117.0574": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "118.05279": "Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-2H]+, Rule of HR False", "118.06519": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "119.06059": "Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-H]+, Rule of HR True", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.06062": "Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "139.05466": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "140.0497": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.05769": "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N", "142.06525": "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N", "143.06068": "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True", "143.07307": "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N", "154.06532": "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N", "155.06065": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "156.06825": "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False", "156.08081": "Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N", "158.08434": "Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False", "158.0966": "Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N", "159.09198": "Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True", "166.06538": "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N", "168.06824": "Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False", "173.10771": "Theoretical m/z 173.107319, Mass diff 0 (2.26 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-H]+, Rule of HR True", "181.07629": "Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2", "182.08427": "Theoretical m/z 182.084398, Mass diff 0 (0 ppm), Formula C12H10N2", "183.09206": "Theoretical m/z 183.092223, Mass diff 0 (0 ppm), Formula C12H11N2", "184.08679": "Theoretical m/z 184.086918, Mass diff 0 (0.69 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True", "198.10313": "Theoretical m/z 198.103122, Mass diff -0.001 (0 ppm), Formula C12H12N3", "200.11862": "Theoretical m/z 200.118223, Mass diff 0 (1.98 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3+H]+, Rule of HR True"}, "num_peaks": "43", "compound_name": "Pyrimethanil", "retention_time": "5.598423", "precursor_mz": "200.1186", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 269141.0], [92.0498, 1006183.0], [93.0575, 798806.0], [95.04928, 864623.0], [105.04505, 538940.0], [107.06065, 6806452.0], [115.05464, 651194.0], [116.0497, 189558.0], [117.0574, 297627.0], [118.05279, 470418.0], [118.06519, 941436.0], [119.06059, 1862863.0], [125.07124, 2658422.0], [129.07021, 373721.0], [131.06062, 510426.0], [132.08089, 163131.0], [139.05466, 180641.0], [140.0497, 332716.0], [141.05769, 348146.0], [142.06525, 1271766.0], [143.06068, 2584610.0], [143.07307, 643411.0], [154.06532, 150404.0], [155.06065, 150810.0], [156.06825, 358067.0], [156.08081, 843618.0], [158.08434, 235445.0], [158.0966, 250403.0], [159.09198, 1057014.0], [166.06538, 692025.0], [167.07332, 885398.0], [168.06824, 6869380.0], [173.10771, 334158.0], [173.50755, 193551.0], [181.07629, 2021052.0], [182.08163, 471666.0], [182.08427, 7602030.0], [183.09206, 8147444.0], [184.08679, 232595.0], [185.09505, 609372.0], [198.10313, 499158.0], [199.11044, 154902.0], [200.11862, 13352280.0]]}, {"scannumber": "10159", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C20H19NO3", "inchikey": "NHDHVHZZCFYRSB-INIZCTEOSA-N", "inchi": "", "smiles": "CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05465": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "95.04953": "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "96.04461": "Theoretical m/z 96.044393, Mass diff 0 (2.25 ppm), SMILES OC1=NC=CC=C1, Annotation [C5H5NO+H]+, Rule of HR True", "105.0702": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05464": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.04944": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "128.06239": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "133.06531": "Theoretical m/z 133.064798, Mass diff 0.001 (3.85 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-3H]+, Rule of HR True", "134.07285": "Theoretical m/z 134.072623, Mass diff 0 (1.69 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-2H]+, Rule of HR False", "141.07028": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.07043": "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9", "157.06509": "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O", "181.06517": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "185.05991": "Theoretical m/z 185.059711, Mass diff 0 (1.07 ppm), SMILES OC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C12H10O2-H]+, Rule of HR True", "194.07315": "Theoretical m/z 194.073165, Mass diff -0.001 (0 ppm), Formula C14H10O", "199.07576": "Theoretical m/z 199.075351, Mass diff 0 (2.05 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(OC)C=C2, Annotation [C13H12O2-H]+, Rule of HR True"}, "num_peaks": "21", "compound_name": "Pyriproxyfen", "retention_time": "7.483148", "precursor_mz": "322.1441", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05465, 1995486.0], [95.04953, 2794273.0], [96.04461, 57722984.0], [105.04505, 1487815.0], [105.0702, 2138528.0], [115.05464, 2166874.0], [119.04944, 13154060.0], [128.06239, 2789226.0], [129.07021, 18069414.0], [133.06531, 2250340.0], [134.07285, 5007071.0], [141.07028, 4802710.0], [153.07043, 578116.0], [155.06065, 601649.0], [157.06509, 3489445.0], [170.07298, 834102.0], [181.06517, 682957.0], [185.05991, 13867037.0], [186.06801, 602621.0], [194.07315, 653455.0], [199.07576, 804230.0]]}, {"scannumber": "5448", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C17H19NO2", "inchikey": "BCTQJXQXJVLSIG-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(Oc1cccc(c1)N=C(c1ccccc1C)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05465": "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "107.04936": "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O-H]+, Rule of HR True", "108.0449": "Theoretical m/z 108.044391, Mass diff 0.001 (4.71 ppm), SMILES OC1=CC=CC(N)=C1, Annotation [C6H7NO-H]+, Rule of HR True", "109.0651": "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O+H]+, Rule of HR True", "111.04436": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "119.04979": "Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O", "136.03949": "Theoretical m/z 136.03931, Mass diff 0 (1.32 ppm), SMILES OC=NC=1C=CC=C(O)C1, Annotation [C7H7NO2-H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Mepronil", "retention_time": "6.63015", "precursor_mz": "270.1492", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05465, 4818532.0], [107.04936, 268915.0], [108.0449, 232011.0], [109.0651, 1528311.0], [111.04436, 177960.0], [119.04979, 16405699.0], [119.0592, 353581.0], [136.03949, 166339.0]]}, {"scannumber": "3190", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C18H35NO2", "inchikey": "PUYXTUJWRLOUCW-PQUAAJSLSA-N", "inchi": "", "smiles": "CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"100.11219": "Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True", "102.09142": "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True", "126.12786": "Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True", "144.13857": "Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Spiroxamine_2", "retention_time": "4.628222", "precursor_mz": "298.2747", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[100.11219, 10585697.0], [102.09142, 415934.0], [126.12786, 286929.0], [144.13857, 10367585.0]]}, {"scannumber": "8797", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C18H24N3OCl", "inchikey": "ZZYSLNWGKKDOML-UHFFFAOYSA-N", "inchi": "", "smiles": "CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"90.01088": "Theoretical m/z 90.010502, Mass diff 0 (4.2 ppm), SMILES ClC=CNC, Annotation [C3H6ClN-H]+, Rule of HR True", "91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "105.0702": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08593": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "117.02172": "Theoretical m/z 117.021398, Mass diff 0 (2.75 ppm), SMILES ClC=1C=NN(C1)C, Annotation [C4H5ClN2+H]+, Rule of HR True", "117.06997": "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True", "130.02946": "Theoretical m/z 130.029221, Mass diff 0 (1.84 ppm), SMILES ClC1=CNN=C1CC, Annotation [C5H7ClN2]+, Rule of HR False", "131.08559": "Theoretical m/z 131.085519, Mass diff 0 (0.54 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True", "132.09351": "Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False", "145.05318": "Theoretical m/z 145.052702, Mass diff 0 (3.3 ppm), SMILES ClC1=CN(N=C1CC)C, Annotation [C6H9ClN2+H]+, Rule of HR True", "145.10149": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "147.11679": "Theoretical m/z 147.116825, Mass diff 0 (0.24 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True", "171.03239": "Theoretical m/z 171.031971, Mass diff 0 (2.45 ppm), SMILES O=CC1=C(Cl)C(=NN1C)CC, Annotation [C7H9ClN2O-H]+, Rule of HR True", "188.05853": "Theoretical m/z 188.058515, Mass diff 0 (0.08 ppm), SMILES O=C(N)C1=C(Cl)C(=NN1C)CC, Annotation [C7H10ClN3O+H]+, Rule of HR True", "200.05861": "Theoretical m/z 200.058521, Mass diff 0 (0.45 ppm), SMILES O=C(NC)C1=C(Cl)C(=NN1C)CC, Annotation [C8H12ClN3O-H]+, Rule of HR True", "334.16821": "Theoretical m/z 334.168074, Mass diff 0 (0.41 ppm), SMILES O=C(NCC1=CC=C(C=C1)C(C)(C)C)C2=C(Cl)C(=NN2C)CC, Annotation [C18H24ClN3O+H]+, Rule of HR True"}, "num_peaks": "17", "compound_name": "Tebufenpyrad", "retention_time": "7.223254", "precursor_mz": "334.1692", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.01088, 682936.0], [91.05441, 694638.0], [105.0702, 2926113.0], [107.08593, 482744.0], [117.02172, 17275010.0], [117.06997, 1213127.0], [119.0857, 4335492.0], [130.02946, 271510.0], [131.08559, 179894.0], [132.09351, 4494128.0], [145.05318, 15327344.0], [145.10149, 224176.0], [147.11679, 8812113.0], [171.03239, 1499108.0], [188.05853, 456215.0], [200.05861, 396435.0], [334.16821, 933979.0]]}, {"scannumber": "2214", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "BCQMBFHBDZVHKU-UHFFFAOYSA-N", "inchi": "", "smiles": "CCN=c1nc([nH]c(n1)OC)NC(C)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True", "97.03974": "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "114.06643": "Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True"}, "num_peaks": "16", "compound_name": "Terbumeton_1", "retention_time": "3.185351", "precursor_mz": "226.1667", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 254026.0], [85.07622, 1248785.0], [86.03511, 7693232.0], [96.05572, 2045746.0], [97.03974, 2776563.0], [99.06665, 1175450.0], [100.05066, 9824308.0], [110.04619, 496522.0], [110.0716, 223643.0], [114.06643, 4195590.0], [128.08185, 3094754.0], [138.07761, 783556.0], [142.07253, 19868644.0], [168.0881, 278497.0], [170.10394, 12296676.0], [184.11964, 1858746.0]]}, {"scannumber": "2376", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "BCQMBFHBDZVHKU-UHFFFAOYSA-N", "inchi": "", "smiles": "CCN=c1nc([nH]c(n1)OC)NC(C)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True", "97.03974": "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "113.0825": "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True", "114.06643": "Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True", "125.0461": "Theoretical m/z 125.045787, Mass diff 0 (2.5 ppm), SMILES N=C1N=CNC(=N1)OC, Annotation [C4H6N4O-H]+, Rule of HR True", "127.09787": "Theoretical m/z 127.098371, Mass diff 0 (0 ppm), Formula C5H11N4", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True", "153.07755": "Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES N1=CNC(=NC1=NCC)OC, Annotation [C6H10N4O-H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True", "226.16615": "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(N=C(NC1OC)NC(C)(C)C)=NCC, Annotation [C10H19N5O+H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Terbumeton_2", "retention_time": "3.288845", "precursor_mz": "226.1663", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 203704.0], [85.07622, 1795800.0], [86.03511, 4360152.0], [96.05572, 3992152.0], [97.03974, 3296917.0], [99.06665, 489124.0], [100.05066, 11922340.0], [110.04619, 311190.0], [110.0716, 143123.0], [113.0825, 152844.0], [114.06643, 5615716.0], [125.0461, 170765.0], [127.09787, 169642.0], [128.08185, 4145137.0], [129.0112, 167032.0], [138.07761, 953215.0], [142.07253, 8482599.0], [153.07755, 208846.0], [168.0881, 343548.0], [170.10394, 12923365.0], [184.11964, 137608.0], [226.16615, 243943.0]]}, {"scannumber": "4753", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C14H16N3O2Cl", "inchikey": "WURBVZBTWMNKQT-ZDUSSCGKSA-N", "inchi": "", "smiles": "O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.03366": "Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True", "94.04145": "Theoretical m/z 94.041314, Mass diff 0 (1.45 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False", "95.04928": "Theoretical m/z 95.049139, Mass diff 0 (1.48 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "103.03109": "Theoretical m/z 103.031453, Mass diff 0 (0 ppm), Formula C5H8Cl", "105.04505": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "107.04936": "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O", "109.0651": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "110.03504": "Theoretical m/z 110.034885, Mass diff 0 (1.41 ppm), SMILES O=CCN1N=CN=C1, Annotation [C4H5N3O-H]+, Rule of HR True", "110.99978": "Theoretical m/z 110.999607, Mass diff 0 (1.56 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl-H]+, Rule of HR True", "111.04436": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "113.0154": "Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "119.04944": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "119.06059": "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2", "120.05734": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "121.03985": "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O", "125.01533": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "126.99488": "Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True", "127.03099": "Theoretical m/z 127.031453, Mass diff 0 (0 ppm), Formula C7H8Cl", "129.01041": "Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True", "133.10155": "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "139.00583": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "141.0105": "Theoretical m/z 141.010166, Mass diff 0 (2.37 ppm), SMILES ClC1=CC=C(OC)C=C1, Annotation [C7H7ClO-H]+, Rule of HR True", "146.07265": "Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O", "147.08089": "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O", "155.02592": "Theoretical m/z 155.026368, Mass diff 0 (0 ppm), Formula C8H8ClO", "159.02092": "Theoretical m/z 159.021282, Mass diff 0 (0 ppm), Formula C7H8ClO2", "161.09631": "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O", "175.07544": "Theoretical m/z 175.075905, Mass diff 0 (0 ppm), Formula C11H11O2", "190.09877": "Theoretical m/z 190.098837, Mass diff 0 (0.35 ppm), SMILES O=C(COC=1C=CC=CC1)C(C)(C)C, Annotation [C12H16O2-2H]+, Rule of HR False", "197.073": "Theoretical m/z 197.073318, Mass diff 0 (0 ppm), Formula C11H14ClO"}, "num_peaks": "34", "compound_name": "Triadimefon", "retention_time": "6.495691", "precursor_mz": "294.101", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 220380.0], [93.03366, 110759.0], [94.04145, 226678.0], [95.04928, 293143.0], [98.99973, 2161492.0], [103.03109, 47635.0], [105.04505, 158971.0], [107.04936, 77343.0], [109.0651, 56624.0], [110.03504, 91263.0], [110.99978, 78358.0], [111.04436, 239293.0], [113.0154, 1133437.0], [119.04944, 129126.0], [119.06059, 60561.0], [120.05734, 170448.0], [121.03985, 123630.0], [125.01533, 88037.0], [126.99488, 4331208.0], [127.03099, 234800.0], [129.01041, 2984985.0], [133.10155, 53571.0], [137.01562, 52817.0], [139.00583, 1903109.0], [141.0105, 4051184.0], [146.07265, 75724.0], [147.08089, 154110.0], [155.02592, 1609516.0], [159.02092, 270169.0], [161.09631, 105167.0], [173.50877, 58953.0], [175.07544, 124355.0], [190.09877, 46793.0], [197.073, 124633.0]]}, {"scannumber": "8085", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C20H19N2O4F3", "inchikey": "ONCZDRURRATYFI-UHFFFAOYSA-N", "inchi": "", "smiles": "CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03905": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05465": "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "105.07049": "Theoretical m/z 105.070425, Mass diff -0.001 (0 ppm), Formula C8H9", "116.05004": "Theoretical m/z 116.049478, Mass diff 0.001 (4.84 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-3H]+, Rule of HR True", "117.05774": "Theoretical m/z 117.057303, Mass diff 0 (3.73 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-2H]+, Rule of HR False", "118.06553": "Theoretical m/z 118.065128, Mass diff 0 (3.41 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-H]+, Rule of HR True", "119.04944": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "130.06567": "Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N", "131.07352": "Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N", "132.04504": "Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True", "132.08128": "Theoretical m/z 132.081324, Mass diff -0.001 (0 ppm), Formula C9H10N", "134.06033": "Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True", "145.02644": "Theoretical m/z 145.025959, Mass diff 0 (3.32 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True", "146.06033": "Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-3H]+, Rule of HR True", "147.06844": "Theoretical m/z 147.067862, Mass diff 0.001 (3.93 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-2H]+, Rule of HR False", "163.03706": "Theoretical m/z 163.037074, Mass diff -0.001 (0 ppm), Formula C7H6F3O", "173.03255": "Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2", "186.05302": "Theoretical m/z 186.052509, Mass diff 0.001 (2.75 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)C, Annotation [C9H8F3N-H]+, Rule of HR True", "206.08214": "Theoretical m/z 206.081165, Mass diff 0.001 (4.73 ppm), SMILES O=C(OC)C(=NOC)C=1C=CC=CC1C, Annotation [C11H13NO3-H]+, Rule of HR True"}, "num_peaks": "20", "compound_name": "Trifloxystrobin", "retention_time": "7.117416", "precursor_mz": "409.1378", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03905, 311273.0], [91.05465, 552137.0], [105.07049, 281496.0], [116.05004, 3644672.0], [117.05774, 1059431.0], [118.06553, 996646.0], [119.04944, 261371.0], [130.06567, 752094.0], [131.07352, 3968814.0], [132.04504, 549533.0], [132.08128, 1313192.0], [134.06033, 476020.0], [145.02644, 9201794.0], [146.06033, 1786913.0], [147.06844, 435652.0], [161.0475, 625467.0], [163.03706, 449951.0], [173.03255, 3885334.0], [186.05302, 16153518.0], [206.08214, 362046.0]]}, {"scannumber": "7511", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C14H16Cl3NO2", "inchikey": "SOUGWDPPRBKJEX-AWEZNQCLSA-N", "inchi": "", "smiles": "CCC(C(=O)CCl)(N=C(c1cc(Cl)c(c(c1)Cl)C)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"122.99966": "Theoretical m/z 122.999605, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True", "158.97681": "Theoretical m/z 158.976276, Mass diff 0.001 (3.36 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2-H]+, Rule of HR True", "160.99211": "Theoretical m/z 160.991926, Mass diff 0 (1.14 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2+H]+, Rule of HR True", "176.98717": "Theoretical m/z 176.986845, Mass diff 0 (1.84 ppm), SMILES ClC=1C=C(Cl)C=C(C1)CO, Annotation [C7H6Cl2O+H]+, Rule of HR True", "186.97179": "Theoretical m/z 186.971745, Mass diff -0.001 (0 ppm), Formula C8H5Cl2O", "203.99802": "Theoretical m/z 203.99774, Mass diff 0 (1.37 ppm), SMILES ClC=1C=C(C=C(Cl)C1C)C(=N)O, Annotation [C8H7Cl2NO+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Zoxamide", "retention_time": "7.042906", "precursor_mz": "336.0327", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[122.99966, 189624.0], [158.97681, 2350836.0], [160.99211, 84080.0], [176.98717, 132424.0], [186.97179, 7551578.0], [186.98138, 1310863.0], [203.99802, 105210.0]]}, {"scannumber": "10658", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C15H8NOCl2F", "inchikey": "WRPIRSINYZBGPK-UHFFFAOYSA-N", "inchi": "", "smiles": "Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"113.04024": "Theoretical m/z 113.039717, Mass diff 0.001 (4.63 ppm), SMILES FC1=CC=C(O)C=C1, Annotation [C6H5FO+H]+, Rule of HR True", "123.00003": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "133.05254": "Theoretical m/z 133.052764, Mass diff 0 (0 ppm), Formula C8H7NO", "150.01109": "Theoretical m/z 150.011052, Mass diff -0.001 (0 ppm), Formula C8H5ClN", "162.01112": "Theoretical m/z 162.010502, Mass diff 0.001 (3.82 ppm), SMILES ClC1=CC=C2C=CC=NC2=C1, Annotation [C9H6ClN-H]+, Rule of HR True", "168.02145": "Theoretical m/z 168.021617, Mass diff 0 (0 ppm), Formula C8H7ClNO", "183.97221": "Theoretical m/z 183.972079, Mass diff -0.001 (0 ppm), Formula C8H4Cl2N", "184.97952": "Theoretical m/z 184.979417, Mass diff -0.001 (0 ppm), Formula C11H2ClO", "196.98022": "Theoretical m/z 196.979356, Mass diff 0.001 (4.39 ppm), SMILES ClC1=CC(Cl)=C2C=CC=NC2=C1, Annotation [C9H5Cl2N]+, Rule of HR False", "210.0717": "Theoretical m/z 210.071903, Mass diff 0 (0 ppm), Formula C14H9FN", "213.98238": "Theoretical m/z 213.982099, Mass diff 0 (1.31 ppm), SMILES ClC=1C=C(Cl)C2=C(O)C=CN=C2C1, Annotation [C9H5Cl2NO+H]+, Rule of HR True", "217.02182": "Theoretical m/z 217.022031, Mass diff 0 (0 ppm), Formula C13H7ClF", "219.02536": "Theoretical m/z 219.024618, Mass diff -0.001 (0 ppm), Formula C15H4FO", "238.06659": "Theoretical m/z 238.066272, Mass diff 0 (1.33 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=CC=CC32)C=C1, Annotation [C15H10FNO-H]+, Rule of HR True", "244.03317": "Theoretical m/z 244.03293, Mass diff -0.001 (0 ppm), Formula C14H8ClFN", "254.03786": "Theoretical m/z 254.036716, Mass diff 0.001 (4.5 ppm), SMILES ClC=1C=CC=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H10ClNO-H]+, Rule of HR True", "272.02798": "Theoretical m/z 272.027301, Mass diff 0.001 (2.49 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=CC32)C=C1, Annotation [C15H9ClFNO-H]+, Rule of HR True", "280.00934": "Theoretical m/z 280.009608, Mass diff 0 (0 ppm), Formula C14H9Cl2FN", "287.99789": "Theoretical m/z 287.99776, Mass diff 0 (0.45 ppm), SMILES ClC=1C=C(Cl)C=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H9Cl2NO-H]+, Rule of HR True", "308.00415": "Theoretical m/z 308.003981, Mass diff 0 (0.55 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=C(Cl)C32)C=C1, Annotation [C15H8Cl2FNO+H]+, Rule of HR True"}, "num_peaks": "28", "compound_name": "Quinoxyfen", "retention_time": "7.693292", "precursor_mz": "308.0046", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[113.04024, 951160.0], [123.00003, 519051.0], [123.03591, 2234640.0], [133.05254, 505534.0], [150.01109, 1173838.0], [162.01112, 4388227.0], [168.02145, 1536952.0], [178.01723, 957090.0], [183.97221, 586345.0], [184.97952, 1042789.0], [196.98022, 34758736.0], [209.06372, 991608.0], [210.0717, 743797.0], [212.97452, 543051.0], [213.98238, 16892596.0], [217.02182, 350576.0], [219.02536, 368183.0], [225.03487, 908834.0], [237.05934, 2476225.0], [238.06659, 390133.0], [244.03317, 3467599.0], [245.04095, 5069296.0], [253.02917, 653474.0], [254.03786, 417640.0], [272.02798, 14312807.0], [280.00934, 1380984.0], [287.99789, 1053238.0], [308.00415, 16622164.0]]}, {"scannumber": "10564", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C23H22O6", "inchikey": "JUVIOZPCNVVQFO-NDXORKPFSA-N", "inchi": "", "smiles": "COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "94.04169": "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False", "95.04953": "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "96.05724": "Theoretical m/z 96.057515, Mass diff 0 (0 ppm), Formula C6H8O", "103.05439": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.0702": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04936": "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True", "108.05726": "Theoretical m/z 108.056969, Mass diff 0 (2.69 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O]+, Rule of HR False", "109.0651": "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O+H]+, Rule of HR True", "115.05464": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "118.04178": "Theoretical m/z 118.041319, Mass diff 0 (3.9 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-2H]+, Rule of HR False", "119.04944": "Theoretical m/z 119.049144, Mass diff 0 (2.48 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.06523": "Theoretical m/z 121.064794, Mass diff 0 (3.6 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O+H]+, Rule of HR True", "122.03665": "Theoretical m/z 122.036231, Mass diff 0 (3.44 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-2H]+, Rule of HR False", "123.04434": "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-H]+, Rule of HR True", "124.05232": "Theoretical m/z 124.051881, Mass diff 0 (3.54 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2]+, Rule of HR False", "125.05998": "Theoretical m/z 125.059706, Mass diff 0 (2.19 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2+H]+, Rule of HR True", "128.06239": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.04935": "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O", "132.05725": "Theoretical m/z 132.057515, Mass diff 0 (0 ppm), Formula C9H8O", "133.02864": "Theoretical m/z 133.028411, Mass diff 0 (1.72 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-5H]+, Rule of HR True", "133.06488": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "135.04427": "Theoretical m/z 135.044061, Mass diff 0 (1.55 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-3H]+, Rule of HR True", "135.08092": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "136.05228": "Theoretical m/z 136.051886, Mass diff 0 (2.9 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-2H]+, Rule of HR False", "137.05997": "Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-H]+, Rule of HR True", "139.07579": "Theoretical m/z 139.075361, Mass diff 0 (3.08 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2+H]+, Rule of HR True", "141.07028": "Theoretical m/z 141.069869, Mass diff 0 (2.91 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-5H]+, Rule of HR True", "143.08594": "Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-3H]+, Rule of HR True", "145.0649": "Theoretical m/z 145.064792, Mass diff 0 (0.74 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O-H]+, Rule of HR True", "147.04451": "Theoretical m/z 147.044056, Mass diff 0 (3.09 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2-H]+, Rule of HR True", "147.08089": "Theoretical m/z 147.080442, Mass diff 0 (3.04 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O+H]+, Rule of HR True", "148.0522": "Theoretical m/z 148.051881, Mass diff 0 (2.16 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2]+, Rule of HR False", "149.02341": "Theoretical m/z 149.023315, Mass diff 0 (0.64 ppm), SMILES OC1=CC=C(OC)C=C1OC, Annotation [C8H10O3-5H]+, Rule of HR True", "149.06003": "Theoretical m/z 149.059706, Mass diff 0 (2.18 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2+H]+, Rule of HR True", "150.06783": "Theoretical m/z 150.06808, Mass diff 0 (0 ppm), Formula C9H10O2", "151.03905": "Theoretical m/z 151.038965, Mass diff 0 (0.57 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-3H]+, Rule of HR True", "151.07541": "Theoretical m/z 151.075905, Mass diff 0 (0 ppm), Formula C9H11O2", "152.04688": "Theoretical m/z 152.04679, Mass diff 0 (0.59 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-2H]+, Rule of HR False", "153.05467": "Theoretical m/z 153.054615, Mass diff 0 (0.36 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-H]+, Rule of HR True", "155.0705": "Theoretical m/z 155.070265, Mass diff 0 (1.52 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3+H]+, Rule of HR True", "155.08604": "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11", "157.06509": "Theoretical m/z 157.064798, Mass diff 0 (1.86 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O-3H]+, Rule of HR True", "157.10156": "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13", "159.0446": "Theoretical m/z 159.044061, Mass diff 0.001 (3.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-3H]+, Rule of HR True", "160.05222": "Theoretical m/z 160.051886, Mass diff 0 (2.09 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-2H]+, Rule of HR False", "161.02338": "Theoretical m/z 161.023324, Mass diff 0 (0.35 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-3H]+, Rule of HR True", "161.0601": "Theoretical m/z 161.059711, Mass diff 0 (2.41 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-H]+, Rule of HR True", "161.09631": "Theoretical m/z 161.096098, Mass diff 0 (1.32 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O+H]+, Rule of HR True", "162.0676": "Theoretical m/z 162.067536, Mass diff 0 (0.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2]+, Rule of HR False", "163.03929": "Theoretical m/z 163.038974, Mass diff 0 (1.94 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-H]+, Rule of HR True", "163.07561": "Theoretical m/z 163.075361, Mass diff 0 (1.53 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2+H]+, Rule of HR True", "164.04738": "Theoretical m/z 164.046795, Mass diff 0.001 (3.57 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-4H]+, Rule of HR False", "165.05518": "Theoretical m/z 165.05462, Mass diff 0.001 (3.39 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-3H]+, Rule of HR True", "165.09103": "Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES O(C1=CC=C2C(OCCC2)=C1)C, Annotation [C10H12O2+H]+, Rule of HR True", "167.03391": "Theoretical m/z 167.034434, Mass diff 0 (0 ppm), Formula C8H7O4", "167.07042": "Theoretical m/z 167.07027, Mass diff 0 (0.9 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-H]+, Rule of HR True", "169.06497": "Theoretical m/z 169.064788, Mass diff 0 (1.08 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-5H]+, Rule of HR True", "171.0444": "Theoretical m/z 171.044061, Mass diff 0 (1.98 ppm), SMILES O=CC1=CC=C2OC(C=C)CC2=C1, Annotation [C11H10O2-3H]+, Rule of HR True", "171.08104": "Theoretical m/z 171.080438, Mass diff 0.001 (3.52 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-3H]+, Rule of HR True", "173.06004": "Theoretical m/z 173.059701, Mass diff 0 (1.96 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-3H]+, Rule of HR True", "174.06767": "Theoretical m/z 174.067526, Mass diff 0 (0.83 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-2H]+, Rule of HR False", "175.03938": "Theoretical m/z 175.038975, Mass diff 0 (2.31 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-7H]+, Rule of HR True", "175.07544": "Theoretical m/z 175.075351, Mass diff 0 (0.51 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-H]+, Rule of HR True", "176.04684": "Theoretical m/z 176.046801, Mass diff 0 (0.22 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-6H]+, Rule of HR False", "177.05479": "Theoretical m/z 177.054626, Mass diff 0 (0.93 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-5H]+, Rule of HR True", "178.0625": "Theoretical m/z 178.062451, Mass diff 0 (0.28 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-4H]+, Rule of HR False", "179.07047": "Theoretical m/z 179.070276, Mass diff 0 (1.09 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-3H]+, Rule of HR True", "181.04948": "Theoretical m/z 181.050084, Mass diff 0 (0 ppm), Formula C9H9O4", "183.08076": "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O", "185.05991": "Theoretical m/z 185.059701, Mass diff 0 (1.13 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2-3H]+, Rule of HR True", "185.09641": "Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O", "187.03905": "Theoretical m/z 187.038965, Mass diff 0 (0.46 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-3H]+, Rule of HR True", "189.05499": "Theoretical m/z 189.054615, Mass diff 0 (1.99 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-H]+, Rule of HR True", "189.09126": "Theoretical m/z 189.091001, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2+H]+, Rule of HR True", "191.07039": "Theoretical m/z 191.070276, Mass diff 0 (0.6 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-3H]+, Rule of HR True", "193.04977": "Theoretical m/z 193.049539, Mass diff 0 (1.2 ppm), SMILES OC=1C=C2C(OCC(O)C2)=CC1OC, Annotation [C10H12O4-3H]+, Rule of HR True", "193.0865": "Theoretical m/z 193.085926, Mass diff 0.001 (2.97 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-H]+, Rule of HR True", "195.08057": "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O", "197.05963": "Theoretical m/z 197.059712, Mass diff 0 (0.42 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-7H]+, Rule of HR True", "198.06796": "Theoretical m/z 198.067537, Mass diff 0 (2.13 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-6H]+, Rule of HR False", "199.07576": "Theoretical m/z 199.075362, Mass diff 0 (2 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-5H]+, Rule of HR True", "201.09085": "Theoretical m/z 201.091012, Mass diff 0 (0.81 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-3H]+, Rule of HR True", "203.07065": "Theoretical m/z 203.07027, Mass diff 0 (1.87 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1O, Annotation [C12H12O3-H]+, Rule of HR True", "205.0499": "Theoretical m/z 205.049529, Mass diff 0 (1.81 ppm), SMILES O=CC(C=1C=C(OC)C(OC)=CC1O)C, Annotation [C11H14O4-5H]+, Rule of HR True", "211.07547": "Theoretical m/z 211.075352, Mass diff 0 (0.56 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-7H]+, Rule of HR True", "213.05545": "Theoretical m/z 213.05462, Mass diff 0.001 (3.9 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OCC1, Annotation [C13H12O3-3H]+, Rule of HR True", "213.09134": "Theoretical m/z 213.091003, Mass diff 0 (1.58 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-5H]+, Rule of HR True", "219.06538": "Theoretical m/z 219.065179, Mass diff 0 (0.92 ppm), SMILES O=CC1C2=CC(OC)=C(OC)C=C2OCC1, Annotation [C12H14O4-3H]+, Rule of HR True", "223.07542": "Theoretical m/z 223.075352, Mass diff 0 (0.3 ppm), SMILES O=C(C1=CC=C2OC(C(=C)C)CC2=C1)CCC, Annotation [C15H18O2-7H]+, Rule of HR True", "226.06303": "Theoretical m/z 226.062451, Mass diff 0.001 (2.56 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-4H]+, Rule of HR False", "229.08595": "Theoretical m/z 229.085926, Mass diff 0 (0.11 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-H]+, Rule of HR True", "241.08595": "Theoretical m/z 241.085916, Mass diff 0 (0.14 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1, Annotation [C15H16O3-3H]+, Rule of HR True", "309.07611": "Theoretical m/z 309.075738, Mass diff 0 (1.2 ppm), SMILES O=C1C=2C=CC=CC2OC3COC4=CC(OC)=C(OC)C=C4C13, Annotation [C18H16O5-3H]+, Rule of HR True", "319.09708": "Theoretical m/z 319.097034, Mass diff -0.001 (0 ppm), Formula C20H15O4", "321.11215": "Theoretical m/z 321.112684, Mass diff 0 (0 ppm), Formula C20H17O4", "331.09756": "Theoretical m/z 331.09649, Mass diff 0.001 (3.23 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-3H]+, Rule of HR True", "333.11328": "Theoretical m/z 333.11214, Mass diff 0.001 (3.42 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-H]+, Rule of HR True", "335.12769": "Theoretical m/z 335.12779, Mass diff 0 (0.3 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4+H]+, Rule of HR True", "337.1073": "Theoretical m/z 337.107049, Mass diff 0 (0.74 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C20H20O5-3H]+, Rule of HR True", "347.091": "Theoretical m/z 347.091394, Mass diff 0 (1.13 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-3H]+, Rule of HR True", "349.10764": "Theoretical m/z 349.107044, Mass diff 0.001 (1.71 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-H]+, Rule of HR True", "377.13797": "Theoretical m/z 377.13836, Mass diff 0 (1.03 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C23H24O5-3H]+, Rule of HR True"}, "num_peaks": "118", "compound_name": "Rotenone", "retention_time": "7.674882", "precursor_mz": "395.1498", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 20240.0], [94.04169, 8976.0], [95.04953, 15733.0], [96.05724, 5644.0], [103.05439, 9409.0], [105.04505, 12948.0], [105.0702, 18947.0], [107.04936, 14407.0], [108.05726, 28276.0], [109.0651, 27746.0], [115.05464, 7748.0], [118.04178, 6690.0], [119.04944, 11358.0], [119.0857, 16350.0], [121.06523, 31422.0], [122.03665, 11422.0], [123.04434, 5563.0], [124.05232, 66924.0], [125.05998, 10770.0], [128.06239, 12472.0], [129.07021, 21798.0], [131.04935, 9618.0], [132.05725, 6374.0], [133.02864, 9569.0], [133.06488, 59218.0], [135.04427, 48791.0], [135.08092, 12734.0], [136.05228, 31669.0], [137.05997, 22461.0], [139.07579, 190263.0], [141.07028, 6275.0], [142.07797, 14608.0], [143.08594, 13615.0], [144.05733, 5067.0], [145.0649, 8486.0], [147.04451, 61525.0], [147.08089, 94625.0], [148.0522, 39063.0], [149.02341, 19610.0], [149.06003, 21143.0], [150.06783, 16274.0], [151.03905, 10391.0], [151.07541, 203001.0], [152.04688, 7942.0], [152.06248, 13044.0], [153.05467, 9160.0], [155.0705, 50109.0], [155.08604, 5247.0], [157.06509, 11481.0], [157.10156, 7250.0], [159.0446, 58047.0], [160.05222, 12860.0], [161.02338, 80194.0], [161.0601, 108267.0], [161.09631, 10911.0], [162.0676, 99660.0], [163.03929, 24087.0], [163.07561, 12092.0], [164.04738, 8000.0], [165.05518, 11042.0], [165.06599, 31937.0], [165.09103, 67666.0], [167.03391, 16070.0], [167.07042, 68033.0], [167.08607, 14650.0], [169.06497, 20549.0], [170.07298, 47466.0], [171.0444, 8000.0], [171.08104, 35499.0], [173.06004, 17137.0], [174.06767, 6932.0], [175.03938, 17059.0], [175.07544, 21766.0], [176.04684, 21189.0], [177.05479, 232262.0], [178.05867, 5911.0], [178.0625, 25475.0], [179.07047, 162479.0], [181.04948, 12121.0], [183.08076, 4979.0], [185.05991, 48654.0], [185.09641, 26209.0], [187.03905, 10827.0], [188.04747, 5292.0], [189.05499, 13091.0], [189.09126, 53174.0], [191.07039, 460509.0], [192.07661, 134602.0], [192.07805, 420800.0], [193.04977, 5384.0], [193.0865, 52606.0], [195.08057, 343831.0], [197.05963, 10859.0], [198.06796, 244073.0], [199.07576, 11375.0], [201.09085, 5454.0], [203.07065, 271508.0], [205.0499, 11121.0], [211.07547, 11767.0], [213.05545, 8031.0], [213.09134, 496635.0], [219.06538, 18652.0], [220.07301, 15899.0], [223.07542, 20667.0], [226.06303, 9493.0], [229.08595, 8069.0], [241.08595, 34858.0], [309.07611, 9652.0], [319.09708, 7916.0], [321.11215, 19786.0], [331.09756, 10399.0], [333.11328, 6140.0], [334.08463, 6723.0], [335.12769, 6532.0], [337.1073, 11225.0], [347.091, 7782.0], [349.10764, 9303.0], [377.13797, 5836.0]]}, {"scannumber": "2214", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "ZJMZZNVGNSWOOM-ZETCQYMHSA-N", "inchi": "", "smiles": "CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True", "97.03974": "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "114.06643": "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True"}, "num_peaks": "16", "compound_name": "Secbumeton_1", "retention_time": "3.185351", "precursor_mz": "226.1667", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 254026.0], [85.07622, 1248785.0], [86.03511, 7693232.0], [96.05572, 2045746.0], [97.03974, 2776563.0], [99.06665, 1175450.0], [100.05066, 9824308.0], [110.04619, 496522.0], [110.0716, 223643.0], [114.06643, 4195590.0], [128.08185, 3094754.0], [138.07761, 783556.0], [142.07253, 19868644.0], [168.0881, 278497.0], [170.10394, 12296676.0], [184.11964, 1858746.0]]}, {"scannumber": "2376", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "ZJMZZNVGNSWOOM-ZETCQYMHSA-N", "inchi": "", "smiles": "CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True", "97.03974": "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "113.0825": "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=C(N)NC=NCC, Annotation [C4H10N4-H]+, Rule of HR True", "114.06643": "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True", "125.0461": "Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(OC)NCN1, Annotation [C4H8N4O-3H]+, Rule of HR True", "127.09787": "Theoretical m/z 127.097822, Mass diff 0 (0.38 ppm), SMILES N1=CNCNC1=NCC, Annotation [C5H10N4+H]+, Rule of HR True", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True", "153.07755": "Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True", "226.16615": "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NCC)NC(=NC(C)CC)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Secbumeton_2", "retention_time": "3.288845", "precursor_mz": "226.1663", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 203704.0], [85.07622, 1795800.0], [86.03511, 4360152.0], [96.05572, 3992152.0], [97.03974, 3296917.0], [99.06665, 489124.0], [100.05066, 11922340.0], [110.04619, 311190.0], [110.0716, 143123.0], [113.0825, 152844.0], [114.06643, 5615716.0], [125.0461, 170765.0], [127.09787, 169642.0], [128.08185, 4145137.0], [129.0112, 167032.0], [138.07761, 953215.0], [142.07253, 8482599.0], [153.07755, 208846.0], [168.0881, 343548.0], [170.10394, 12923365.0], [184.11964, 137608.0], [226.16615, 243943.0]]}, {"scannumber": "3100", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C18H35NO2", "inchikey": "PUYXTUJWRLOUCW-PQUAAJSLSA-N", "inchi": "", "smiles": "CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"100.11219": "Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True", "102.09142": "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True", "126.12786": "Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True", "144.13857": "Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Spiroxamine_1", "retention_time": "4.508498", "precursor_mz": "298.2746", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[100.11219, 3396827.0], [102.09142, 137060.0], [126.12786, 85740.0], [144.13857, 3215019.0]]}, {"scannumber": "6504", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C8H6N2OS2", "inchikey": "UELITFHSCLAHKR-UHFFFAOYSA-N", "inchi": "", "smiles": "CSC(=O)c1cccc2c1snn2", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"90.96726": "Theoretical m/z 90.967617, Mass diff 0 (0 ppm), Formula C2H3S2", "91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "95.04928": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "104.02592": "Theoretical m/z 104.025664, Mass diff 0 (2.46 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O-2H]+, Rule of HR False", "105.04505": "Theoretical m/z 105.044727, Mass diff 0 (3.08 ppm), SMILES N=NC=1C=CC=CC1, Annotation [C6H6N2-H]+, Rule of HR True", "106.99528": "Theoretical m/z 106.994996, Mass diff 0 (2.65 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-3H]+, Rule of HR True", "109.0107": "Theoretical m/z 109.010646, Mass diff 0 (0.49 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True", "111.02646": "Theoretical m/z 111.026297, Mass diff 0 (1.47 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S+H]+, Rule of HR True", "121.01091": "Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S", "134.99037": "Theoretical m/z 134.989908, Mass diff 0 (3.43 ppm), SMILES O=C(S)C=1C=CC=CC1, Annotation [C7H6OS-3H]+, Rule of HR True", "152.98305": "Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2", "210.99977": "Theoretical m/z 210.999433, Mass diff 0 (1.6 ppm), SMILES O=C(SC)C1=CC=CC=2N=NSC21, Annotation [C8H6N2OS2+H]+, Rule of HR True"}, "num_peaks": "19", "compound_name": "Acibenzolar-S-methyl", "retention_time": "7.209623", "precursor_mz": "210.9997", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.96726, 85952.0], [91.05441, 657143.0], [95.04928, 118440.0], [96.00319, 401311.0], [104.02592, 176500.0], [105.04505, 89136.0], [106.99528, 418903.0], [108.00302, 780675.0], [109.0107, 470651.0], [111.02646, 108320.0], [121.01091, 958564.0], [122.01855, 285730.0], [134.99037, 663158.0], [135.99904, 120240.0], [136.00926, 5947453.0], [139.97499, 2000969.0], [152.98305, 216362.0], [167.97003, 464522.0], [210.99977, 327401.0]]}, {"scannumber": "3267", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C13H24N4O3S", "inchikey": "DSKJPMWIHSOYEA-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCCc1c(C)[nH]c(=NCC)nc1OS(=O)(=O)N(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"86.07153": "Theoretical m/z 86.07127, Mass diff 0 (3.02 ppm), SMILES N(=C(N)N)CC, Annotation [C3H9N3-H]+, Rule of HR True", "93.07003": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.06072": "Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2", "95.08585": "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True", "96.04461": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "96.08099": "Theoretical m/z 96.080774, Mass diff 0 (2.25 ppm), SMILES NC=CCCCC, Annotation [C6H13N-3H]+, Rule of HR True", "97.03999": "Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True", "98.06032": "Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO", "107.07314": "Theoretical m/z 107.073499, Mass diff 0 (0 ppm), Formula C7H9N", "108.01175": "Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True", "109.0761": "Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True", "110.06014": "Theoretical m/z 110.060042, Mass diff 0 (0.89 ppm), SMILES N=C(O)CCCCC, Annotation [C6H13NO-5H]+, Rule of HR True", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "110.09671": "Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True", "120.081": "Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True", "122.07138": "Theoretical m/z 122.071273, Mass diff 0 (0.88 ppm), SMILES N(=C)C(=NCC)NCC, Annotation [C6H13N3-5H]+, Rule of HR True", "122.09673": "Theoretical m/z 122.096422, Mass diff 0 (2.53 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True", "123.05569": "Theoretical m/z 123.055838, Mass diff 0 (0 ppm), Formula C6H7N2O", "123.09197": "Theoretical m/z 123.091676, Mass diff 0 (2.39 ppm), SMILES N(=CNC(=CC)C)CC, Annotation [C7H14N2-3H]+, Rule of HR True", "136.0872": "Theoretical m/z 136.086918, Mass diff 0 (2.08 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3-H]+, Rule of HR True", "138.06628": "Theoretical m/z 138.066192, Mass diff 0 (0.64 ppm), SMILES OC=NC(=NCC)NCC, Annotation [C6H13N3O-5H]+, Rule of HR True", "138.09154": "Theoretical m/z 138.091333, Mass diff 0 (1.5 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-3H]+, Rule of HR True", "138.10286": "Theoretical m/z 138.102568, Mass diff 0 (2.12 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3+H]+, Rule of HR True", "139.12334": "Theoretical m/z 139.122974, Mass diff 0 (2.63 ppm), SMILES N=CNC(=CCCCC)C, Annotation [C8H16N2-H]+, Rule of HR True", "140.10709": "Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True", "148.08701": "Theoretical m/z 148.086923, Mass diff 0 (0.59 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-3H]+, Rule of HR True", "150.10286": "Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True", "151.12326": "Theoretical m/z 151.122974, Mass diff 0 (1.89 ppm), SMILES N1=CC(=C(NC1)C)CCCC, Annotation [C9H16N2-H]+, Rule of HR True", "152.08211": "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True", "164.08234": "Theoretical m/z 164.081842, Mass diff 0 (3.04 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-3H]+, Rule of HR True", "165.10242": "Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES OC1=NCNC(=C1CCCC)C, Annotation [C9H16N2O-3H]+, Rule of HR True", "166.09755": "Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-H]+, Rule of HR True", "179.12965": "Theoretical m/z 179.129671, Mass diff -0.001 (0 ppm), Formula C9H15N4", "180.11362": "Theoretical m/z 180.113132, Mass diff 0 (2.71 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O-H]+, Rule of HR True", "180.14995": "Theoretical m/z 180.149519, Mass diff 0 (2.39 ppm), SMILES N1=CC(=CNC1=NCC)CCCC, Annotation [C10H17N3+H]+, Rule of HR True", "182.12912": "Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True", "191.11787": "Theoretical m/z 191.117889, Mass diff 0 (0.1 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-5H]+, Rule of HR True", "192.14951": "Theoretical m/z 192.149524, Mass diff 0 (0.07 ppm), SMILES N1=CC(=C(NC1=NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True", "193.13402": "Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True", "194.12903": "Theoretical m/z 194.128788, Mass diff 0 (1.25 ppm), SMILES OC1=NC(=NCC)NC=C1CCCC, Annotation [C10H17N3O-H]+, Rule of HR True", "208.14435": "Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O-H]+, Rule of HR True", "209.17653": "Theoretical m/z 209.176622, Mass diff 0 (0 ppm), Formula C11H21N4", "210.15997": "Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True", "224.17574": "Theoretical m/z 224.176287, Mass diff 0 (0 ppm), Formula C12H22N3O", "237.20732": "Theoretical m/z 237.207922, Mass diff 0 (0 ppm), Formula C13H25N4", "272.10626": "Theoretical m/z 272.106342, Mass diff 0 (0.3 ppm), SMILES O=S(=O)OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O3S-H]+, Rule of HR True"}, "num_peaks": "55", "compound_name": "Bupirimate", "retention_time": "6.076324", "precursor_mz": "317.1649", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[86.07153, 235598.0], [93.07003, 108137.0], [95.06072, 255743.0], [95.08585, 244503.0], [96.04461, 1438629.0], [96.08099, 127976.0], [97.03999, 368735.0], [98.06032, 1406789.0], [107.07314, 137145.0], [108.01175, 7604676.0], [109.0761, 227922.0], [110.06014, 169356.0], [110.0716, 162792.0], [110.09671, 354193.0], [120.081, 147452.0], [122.07138, 411681.0], [122.09673, 123475.0], [123.05569, 195728.0], [123.09197, 115035.0], [124.06344, 181991.0], [136.0872, 149699.0], [137.05867, 120788.0], [137.09485, 160672.0], [138.06628, 1098460.0], [138.09154, 233604.0], [138.10286, 398553.0], [139.07446, 1057776.0], [139.12334, 148466.0], [140.10709, 5071826.0], [148.08701, 244501.0], [150.10286, 2737236.0], [151.07442, 131788.0], [151.11079, 210989.0], [151.12326, 149447.0], [152.08211, 600122.0], [164.08234, 442472.0], [165.08989, 1444691.0], [165.10242, 2298446.0], [166.09755, 10809536.0], [167.10577, 1006139.0], [179.12965, 335810.0], [180.11362, 538952.0], [180.14995, 435438.0], [182.12912, 1149384.0], [191.11787, 124435.0], [192.14951, 246681.0], [193.13402, 1395706.0], [194.12903, 1925937.0], [208.14435, 1874942.0], [209.17653, 127377.0], [210.15997, 6891096.0], [224.17574, 413548.0], [237.20732, 1204267.0], [262.08615, 349666.0], [272.10626, 143082.0]]}, {"scannumber": "5627", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C16H23N3OS", "inchikey": "PRLVTUNWOQKEAI-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"86.06017": "Theoretical m/z 86.060039, Mass diff 0 (1.52 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-H]+, Rule of HR True", "95.04928": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "102.03746": "Theoretical m/z 102.037197, Mass diff 0 (2.58 ppm), SMILES SC=NC(C)C, Annotation [C4H9NS-H]+, Rule of HR True", "102.99629": "Theoretical m/z 102.996609, Mass diff 0 (0 ppm), Formula C2H3N2OS", "106.06516": "Theoretical m/z 106.065128, Mass diff 0 (0.3 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-H]+, Rule of HR True", "145.04333": "Theoretical m/z 145.043008, Mass diff 0 (2.22 ppm), SMILES O=C(NCS)NC(C)C, Annotation [C5H12N2OS-3H]+, Rule of HR True", "208.05412": "Theoretical m/z 208.053907, Mass diff 0 (1.02 ppm), SMILES O=C1NC(=N)SCN1C=2C=CC=CC2, Annotation [C9H9N3OS+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Buprofezin", "retention_time": "7.028851", "precursor_mz": "306.1638", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[86.06017, 3955916.0], [95.04928, 722739.0], [102.03746, 765607.0], [102.99629, 1020337.0], [106.06516, 49438552.0], [145.04333, 786651.0], [208.05412, 1036458.0]]}, {"scannumber": "2650", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C12H13NO2S", "inchikey": "GYSSRZJIHXQEHQ-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1ccccc1)C1=C(C)OCCS1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"86.99005": "Theoretical m/z 86.989915, Mass diff 0 (1.55 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True", "89.00569": "Theoretical m/z 89.005565, Mass diff 0 (1.4 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-H]+, Rule of HR True", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "95.04928": "Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES O(C(=CC)C)CC, Annotation [C6H12O-5H]+, Rule of HR True", "99.02643": "Theoretical m/z 99.0263, Mass diff 0 (1.31 ppm), SMILES S(C=CC)CC, Annotation [C5H10S-3H]+, Rule of HR True", "104.04956": "Theoretical m/z 104.049472, Mass diff 0 (0.84 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True", "115.02152": "Theoretical m/z 115.021213, Mass diff 0 (2.67 ppm), SMILES O1C(=CSCC1)C, Annotation [C5H8OS-H]+, Rule of HR True", "120.04463": "Theoretical m/z 120.044391, Mass diff 0 (1.99 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "124.02155": "Theoretical m/z 124.021545, Mass diff 0 (0.04 ppm), SMILES N=CC(SCC)=CC, Annotation [C6H11NS-5H]+, Rule of HR True", "128.04956": "Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True", "132.04463": "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC(=NC=1C=CC=CC1)C, Annotation [C8H9NO-3H]+, Rule of HR True", "138.03711": "Theoretical m/z 138.037745, Mass diff 0 (0 ppm), Formula C7H8NS", "143.01614": "Theoretical m/z 143.016675, Mass diff 0 (0 ppm), Formula C6H7O2S", "146.06033": "Theoretical m/z 146.060047, Mass diff 0 (1.94 ppm), SMILES OC(=NC=1C=CC=CC1)C=C, Annotation [C9H9NO-H]+, Rule of HR True", "148.02174": "Theoretical m/z 148.021539, Mass diff 0 (1.36 ppm), SMILES SCC=NC=1C=CC=CC1, Annotation [C8H9NS-3H]+, Rule of HR True", "162.03714": "Theoretical m/z 162.037189, Mass diff 0 (0.3 ppm), SMILES SC(=C)C=NC=1C=CC=CC1, Annotation [C9H9NS-H]+, Rule of HR True", "166.03207": "Theoretical m/z 166.032108, Mass diff 0 (0.23 ppm), SMILES OC(=NC=1C=CC=CC1)CS, Annotation [C8H9NOS-H]+, Rule of HR True"}, "num_peaks": "21", "compound_name": "Carboxin", "retention_time": "5.514598", "precursor_mz": "236.0745", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[86.99005, 83162.0], [89.00569, 35962.0], [92.0498, 113299.0], [93.0575, 2928372.0], [94.06519, 52720.0], [95.04928, 67153.0], [99.02643, 59993.0], [104.04956, 151593.0], [105.04476, 45581.0], [115.02152, 31967.0], [120.04463, 57401.0], [124.02155, 960327.0], [128.04956, 63924.0], [132.04463, 580531.0], [138.03711, 35055.0], [143.01614, 2499380.0], [146.06033, 163428.0], [148.02174, 69210.0], [162.03714, 126130.0], [165.02444, 140508.0], [166.03207, 97516.0]]}, {"scannumber": "4128", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C17H26NO3ClS", "inchikey": "SILSDTWXNBZOGF-KUZBFYBWSA-N", "inchi": "", "smiles": "CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.0422": "Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True", "91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.0575": "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N", "93.07003": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04928": "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True", "95.0856": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "96.04461": "Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True", "98.06032": "Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.07019": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.06516": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "107.04936": "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O", "107.08563": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "108.0446": "Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True", "108.08108": "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N", "109.0651": "Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True", "110.06014": "Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True", "110.09671": "Theoretical m/z 110.096974, Mass diff 0 (0 ppm), Formula C7H12N", "111.04435": "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True", "114.05498": "Theoretical m/z 114.054958, Mass diff 0 (0.19 ppm), SMILES O=CC=C(NO)CC, Annotation [C5H9NO2-H]+, Rule of HR True", "114.0916": "Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True", "115.0543": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.05739": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "117.06997": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.06519": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "119.04944": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "119.0857": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.04463": "Theoretical m/z 120.044939, Mass diff 0 (0 ppm), Formula C7H6NO", "120.081": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "121.06487": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "122.06016": "Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True", "122.09673": "Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N", "123.04433": "Theoretical m/z 123.044053, Mass diff 0 (2.25 ppm), SMILES O=CC(=CCC)C(=O)C, Annotation [C7H10O2-3H]+, Rule of HR True", "124.03934": "Theoretical m/z 124.039306, Mass diff 0 (0.28 ppm), SMILES O=CC=C(NOC)CC, Annotation [C6H11NO2-5H]+, Rule of HR True", "124.07605": "Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True", "127.02138": "Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True", "128.06201": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.0731": "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N", "131.08559": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "133.06488": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "133.10155": "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13", "134.06033": "Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO", "134.09659": "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N", "135.08049": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "136.03949": "Theoretical m/z 136.039306, Mass diff 0 (1.35 ppm), SMILES O=CC(C(=O)C)=C(N)CC, Annotation [C7H11NO2-5H]+, Rule of HR True", "136.07568": "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO", "136.11234": "Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N", "137.05997": "Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True", "138.05496": "Theoretical m/z 138.054961, Mass diff 0 (0.01 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True", "138.09154": "Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO", "144.08099": "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N", "145.0649": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "146.06033": "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO", "146.09634": "Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N", "147.04402": "Theoretical m/z 147.044547, Mass diff 0.001 (3.58 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False", "147.08089": "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O", "148.0759": "Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO", "149.06003": "Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True", "150.05499": "Theoretical m/z 150.054961, Mass diff 0 (0.19 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-5H]+, Rule of HR True", "150.09151": "Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO", "150.12804": "Theoretical m/z 150.128275, Mass diff 0 (0 ppm), Formula C10H16N", "152.07053": "Theoretical m/z 152.070611, Mass diff 0 (0.53 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True", "160.07613": "Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO", "160.11201": "Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N", "161.0601": "Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False", "161.09631": "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O", "162.0554": "Theoretical m/z 162.055503, Mass diff 0 (0 ppm), Formula C9H8NO2", "162.0914": "Theoretical m/z 162.091889, Mass diff 0 (0 ppm), Formula C10H12NO", "163.06274": "Theoretical m/z 163.062786, Mass diff 0 (0.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False", "164.07106": "Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True", "164.10716": "Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO", "166.08664": "Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True", "166.12283": "Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO", "167.09418": "Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False", "178.08673": "Theoretical m/z 178.086252, Mass diff 0 (2.69 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-3H]+, Rule of HR True", "178.12309": "Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO", "180.08443": "Theoretical m/z 180.084695, Mass diff 0 (0 ppm), Formula C10H14NS", "180.10194": "Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True", "190.1227": "Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO", "192.10233": "Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2", "206.11787": "Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True", "212.11047": "Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS", "240.10542": "Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True"}, "num_peaks": "93", "compound_name": "Clethodim_1", "retention_time": "6.687163", "precursor_mz": "360.1401", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.0422, 26517.0], [91.05441, 49957.0], [92.04956, 6055.0], [93.0575, 11783.0], [93.07003, 33788.0], [94.06519, 21009.0], [95.04928, 65958.0], [95.0856, 11343.0], [96.04461, 77264.0], [98.06032, 83926.0], [103.05439, 27407.0], [105.04505, 6981.0], [105.07019, 30263.0], [106.06516, 86354.0], [107.04936, 34964.0], [107.08563, 8621.0], [108.0446, 28107.0], [108.08108, 167346.0], [109.0651, 32723.0], [110.06014, 31720.0], [110.09671, 12453.0], [111.04435, 12775.0], [111.06791, 6651.0], [114.05498, 7671.0], [114.0916, 11353.0], [115.0543, 6778.0], [117.05739, 8001.0], [117.06997, 20495.0], [118.06519, 20951.0], [119.04944, 18911.0], [119.06059, 9053.0], [119.0857, 23128.0], [120.04463, 7579.0], [120.081, 8457.0], [121.06487, 56724.0], [122.06016, 65198.0], [122.09673, 13384.0], [123.04433, 7289.0], [124.03934, 5264.0], [124.07605, 20748.0], [127.02138, 23658.0], [128.06201, 5671.0], [129.07021, 5839.0], [131.0731, 6698.0], [131.08559, 5362.0], [132.08089, 18560.0], [133.06488, 10377.0], [133.10155, 8105.0], [134.06033, 147188.0], [134.09659, 13221.0], [135.08049, 8346.0], [136.03949, 70010.0], [136.07568, 371565.0], [136.11234, 9112.0], [137.05997, 23108.0], [138.05496, 9422.0], [138.09154, 20890.0], [144.08099, 5145.0], [145.0649, 6292.0], [146.06033, 26112.0], [146.09634, 7672.0], [147.04402, 77322.0], [147.08089, 12959.0], [148.0759, 20412.0], [149.04733, 5916.0], [149.06003, 102646.0], [150.05499, 6525.0], [150.09151, 15556.0], [150.12804, 6161.0], [152.07053, 18217.0], [158.04488, 6800.0], [160.07613, 16467.0], [160.11201, 5212.0], [161.0601, 8950.0], [161.09631, 9597.0], [162.0554, 6952.0], [162.0914, 19731.0], [163.06274, 15231.0], [164.07106, 350022.0], [164.10716, 16374.0], [166.08664, 512799.0], [166.12283, 13211.0], [167.09418, 26398.0], [173.50754, 5344.0], [178.08673, 16500.0], [178.12309, 12987.0], [180.08443, 5978.0], [180.10194, 6844.0], [190.1227, 6425.0], [192.10233, 16067.0], [206.11787, 6696.0], [212.11047, 16431.0], [240.10542, 8682.0]]}, {"scannumber": "7016", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C17H26NO3ClS", "inchikey": "SILSDTWXNBZOGF-KUZBFYBWSA-N", "inchi": "", "smiles": "CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.0422": "Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True", "91.05464": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.05774": "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N", "93.07027": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.06543": "Theoretical m/z 94.065674, Mass diff 0 (0 ppm), Formula C6H8N", "95.04953": "Theoretical m/z 95.049142, Mass diff 0 (4.08 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True", "95.08585": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "96.04461": "Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True", "98.06032": "Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True", "103.05467": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.07019": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.06545": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "107.04936": "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O", "107.08593": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "108.0446": "Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True", "108.08108": "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N", "109.0651": "Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True", "110.06044": "Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True", "111.04435": "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True", "114.0916": "Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True", "117.07031": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.06553": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "119.04944": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "119.0857": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.081": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "121.06523": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "122.06016": "Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True", "122.09673": "Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N", "124.07605": "Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True", "127.02138": "Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True", "133.10155": "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13", "134.06033": "Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO", "134.09659": "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N", "135.08092": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "136.07613": "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO", "136.11234": "Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N", "137.05997": "Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True", "138.05539": "Theoretical m/z 138.054961, Mass diff 0 (3.11 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True", "138.09154": "Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO", "146.06033": "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO", "146.09682": "Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N", "147.04449": "Theoretical m/z 147.044547, Mass diff 0 (0.38 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False", "147.06795": "Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO", "147.08089": "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O", "148.0759": "Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO", "149.06003": "Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True", "150.09151": "Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO", "152.07103": "Theoretical m/z 152.070611, Mass diff 0 (2.75 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True", "161.0601": "Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False", "161.09631": "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O", "162.09196": "Theoretical m/z 162.091889, Mass diff -0.001 (0 ppm), Formula C10H12NO", "163.06331": "Theoretical m/z 163.062786, Mass diff 0.001 (3.21 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False", "164.07106": "Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True", "164.10716": "Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO", "166.08664": "Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True", "166.12283": "Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO", "167.09418": "Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False", "177.07883": "Theoretical m/z 177.078427, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-4H]+, Rule of HR False", "178.12309": "Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO", "179.09425": "Theoretical m/z 179.094077, Mass diff 0 (0.97 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-2H]+, Rule of HR False", "180.10194": "Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True", "190.1227": "Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO", "192.10233": "Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2", "206.11787": "Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True", "208.13387": "Theoretical m/z 208.133213, Mass diff 0.001 (3.16 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-H]+, Rule of HR True", "212.11047": "Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS", "240.10542": "Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True"}, "num_peaks": "68", "compound_name": "Clethodim_2", "retention_time": "7.277172", "precursor_mz": "360.1401", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.0422, 98238.0], [91.05464, 171745.0], [93.05774, 38046.0], [93.07027, 136004.0], [94.06543, 101832.0], [95.04953, 227900.0], [95.08585, 40869.0], [96.04461, 221541.0], [98.06032, 529705.0], [103.05467, 131256.0], [105.07019, 127685.0], [106.06545, 53082.0], [107.04936, 136788.0], [107.08593, 34588.0], [108.0446, 65341.0], [108.08108, 867554.0], [109.0651, 107578.0], [110.06044, 125419.0], [111.04435, 54097.0], [111.06822, 33474.0], [114.0916, 70953.0], [117.07031, 92684.0], [118.06553, 57896.0], [119.04944, 77592.0], [119.0857, 101869.0], [120.081, 44118.0], [121.06523, 314215.0], [122.06016, 283363.0], [122.09673, 58647.0], [124.07605, 110151.0], [127.02138, 108658.0], [133.10155, 43604.0], [134.06033, 82368.0], [134.09659, 80374.0], [135.08092, 42793.0], [136.07613, 1946515.0], [136.11234, 44348.0], [137.05997, 112159.0], [138.05539, 37327.0], [138.09154, 107538.0], [146.06033, 140672.0], [146.09682, 35123.0], [147.04449, 448482.0], [147.06795, 32058.0], [147.08089, 54066.0], [148.0759, 90038.0], [149.06003, 660024.0], [150.09151, 33706.0], [152.07103, 119001.0], [161.0601, 46725.0], [161.09631, 40686.0], [162.09196, 88271.0], [163.06331, 31458.0], [164.07106, 2144695.0], [164.10716, 97593.0], [166.08664, 3133889.0], [166.12283, 98337.0], [167.09418, 133413.0], [177.07883, 31343.0], [178.12309, 80524.0], [179.09425, 38320.0], [180.10194, 39682.0], [190.1227, 42958.0], [192.10233, 115116.0], [206.11787, 45529.0], [208.13387, 37258.0], [212.11047, 103531.0], [240.10542, 87328.0]]}, {"scannumber": "1358", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C6H8N5O2ClS", "inchikey": "PGOOBECODWQEAB-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(NN(=O)=O)NCc1cnc(s1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"113.01702": "Theoretical m/z 113.016796, Mass diff 0 (1.98 ppm), SMILES N1=CSC(=C1)CN, Annotation [C4H6N2S-H]+, Rule of HR True", "131.96729": "Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True", "146.97801": "Theoretical m/z 146.977817, Mass diff 0 (1.31 ppm), SMILES ClC1=NC=C(S1)CN, Annotation [C4H5ClN2S-H]+, Rule of HR True", "169.05435": "Theoretical m/z 169.054248, Mass diff 0 (0.6 ppm), SMILES N1=CSC(=C1)CNC(=NC)N, Annotation [C6H10N4S-H]+, Rule of HR True", "174.9729": "Theoretical m/z 174.973286, Mass diff 0 (0 ppm), Formula C5H4ClN2OS", "203.01552": "Theoretical m/z 203.015278, Mass diff 0 (1.19 ppm), SMILES ClC1=NC=C(S1)CNC(=NC)N, Annotation [C6H9ClN4S-H]+, Rule of HR True", "206.01546": "Theoretical m/z 206.015486, Mass diff -0.001 (0 ppm), Formula C6H9ClN3OS", "250.01668": "Theoretical m/z 250.016004, Mass diff 0.001 (2.7 ppm), SMILES O=N(=O)NC(=NC)NCC=1SC(Cl)=NC1, Annotation [C6H8ClN5O2S+H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Clothianidin", "retention_time": "2.767634", "precursor_mz": "250.0162", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[113.01702, 68898.0], [131.96729, 1556136.0], [146.97801, 24619.0], [168.04659, 701063.0], [169.05435, 2394222.0], [172.98125, 33776.0], [174.9729, 46060.0], [203.01552, 30320.0], [204.02304, 121736.0], [206.01546, 199604.0], [220.01871, 34828.0], [250.01668, 782407.0]]}, {"scannumber": "4651", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C13H13N4O2ClS", "inchikey": "YXKMMRDKEKCERS-UHFFFAOYSA-N", "inchi": "", "smiles": "N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"108.01175": "Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True", "216.03249": "Theoretical m/z 216.032306, Mass diff 0 (0.85 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3-H]+, Rule of HR True", "218.0482": "Theoretical m/z 218.047956, Mass diff 0 (1.12 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3+H]+, Rule of HR True", "225.11369": "Theoretical m/z 225.114021, Mass diff 0 (0 ppm), Formula C13H13N4", "233.06017": "Theoretical m/z 233.059399, Mass diff -0.001 (0 ppm), Formula C11H10ClN4", "251.07034": "Theoretical m/z 251.069964, Mass diff -0.001 (0 ppm), Formula C11H12ClN4O", "261.09036": "Theoretical m/z 261.090699, Mass diff 0 (0 ppm), Formula C13H14ClN4", "325.052": "Theoretical m/z 325.052046, Mass diff 0 (0.14 ppm), SMILES N#CC1=NC(Cl)=C(C=2C=CC(=CC2)C)N1S(=O)(=O)N(C)C, Annotation [C13H13ClN4O2S+H]+, Rule of HR True"}, "num_peaks": "14", "compound_name": "Cyazofamid", "retention_time": "6.824718", "precursor_mz": "325.0526", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[108.01175, 7160721.0], [216.03249, 215458.0], [217.0407, 634975.0], [218.0482, 106134.0], [225.11369, 156877.0], [226.12143, 91884.0], [233.06017, 429313.0], [251.07034, 448093.0], [251.10664, 310661.0], [261.09036, 1553497.0], [279.10236, 522333.0], [325.052, 1817226.0], [325.14325, 121241.0], [325.23611, 85648.0]]}, {"scannumber": "2873", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C13H9N4OCl2F3S", "inchikey": "FNELVJVBIYMIMC-UHFFFAOYSA-N", "inchi": "", "smiles": "N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"212.94865": "Theoretical m/z 212.948017, Mass diff 0.001 (2.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True", "227.9595": "Theoretical m/z 227.958912, Mass diff 0.001 (2.58 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True", "240.95441": "Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True", "254.9706": "Theoretical m/z 254.969812, Mass diff 0.001 (3.09 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True", "263.97287": "Theoretical m/z 263.973142, Mass diff 0 (0 ppm), Formula C11H4Cl2N3O", "271.93167": "Theoretical m/z 271.931535, Mass diff -0.001 (0 ppm), Formula C8H3Cl2F3NS", "288.95517": "Theoretical m/z 288.954162, Mass diff 0.001 (3.49 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N2N=C(C=C2)C, Annotation [C11H7Cl2F3N2-5H]+, Rule of HR True", "288.96835": "Theoretical m/z 288.968391, Mass diff -0.001 (0 ppm), Formula C12H3Cl2N4O", "323.93817": "Theoretical m/z 323.937683, Mass diff -0.001 (0 ppm), Formula C10H3Cl2F3N3S", "350.94952": "Theoretical m/z 350.949363, Mass diff 0 (0.45 ppm), SMILES O=S(C(=CNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F)CC)CC, Annotation [C13H14Cl2F3NOS-8H]+, Rule of HR False"}, "num_peaks": "11", "compound_name": "Ethiprole", "retention_time": "5.828761", "precursor_mz": "396.991", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[212.94865, 522963.0], [227.9595, 466048.0], [240.95441, 720208.0], [254.9706, 13822754.0], [263.97287, 158454.0], [271.93167, 238242.0], [288.95517, 162603.0], [288.96835, 478467.0], [315.97946, 548987.0], [323.93817, 233169.0], [350.94952, 1933706.0]]}, {"scannumber": "3176", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C13H18O5S", "inchikey": "IRCMYGHHKLLGHV-GFCCVEGCSA-N", "inchi": "", "smiles": "CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"121.06523": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "149.09618": "Theoretical m/z 149.096098, Mass diff 0 (0.55 ppm), SMILES O1C=2C=CC=CC2C(C)(C)C1, Annotation [C10H12O+H]+, Rule of HR True", "161.0601": "Theoretical m/z 161.059701, Mass diff 0 (2.48 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-3H]+, Rule of HR True", "162.0676": "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-2H]+, Rule of HR False", "163.07561": "Theoretical m/z 163.075351, Mass diff 0 (1.59 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-H]+, Rule of HR True", "179.07047": "Theoretical m/z 179.07027, Mass diff 0 (1.12 ppm), SMILES OC1=CC=C2OC(O)C(C2=C1)(C)C, Annotation [C10H12O3-H]+, Rule of HR True", "241.05281": "Theoretical m/z 241.052906, Mass diff 0 (0.4 ppm), SMILES O=S(=O)(OC1=CC=C2OCC(C2=C1)(C)C)C, Annotation [C11H14O4S-H]+, Rule of HR True", "259.06424": "Theoretical m/z 259.063459, Mass diff 0.001 (3.01 ppm), SMILES O=S(=O)(OC1=CC=C2OC(O)C(C2=C1)(C)C)C, Annotation [C11H14O5S+H]+, Rule of HR True", "287.09497": "Theoretical m/z 287.09477, Mass diff 0 (0.7 ppm), SMILES O=S(=O)(OC1=CC=C2OC(OCC)C(C2=C1)(C)C)C, Annotation [C13H18O5S+H]+, Rule of HR True"}, "num_peaks": "10", "compound_name": "Ethofumesate", "retention_time": "6.01901", "precursor_mz": "287.0957", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[121.06523, 2086509.0], [149.09618, 158152.0], [161.0601, 278315.0], [162.0676, 51729.0], [163.07561, 321436.0], [179.07047, 102226.0], [241.05281, 803837.0], [259.06424, 3450423.0], [277.07498, 105295.0], [287.09497, 1000737.0]]}, {"scannumber": "4022", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C17H17N3OS", "inchikey": "LMVPQMGRYSRMIW-KRWDZBQOSA-N", "inchi": "", "smiles": "CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True", "104.04984": "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES NCC=1C=CC=CC1, Annotation [C7H9N-3H]+, Rule of HR True", "118.05279": "Theoretical m/z 118.052548, Mass diff 0 (2.05 ppm), SMILES C=1C=CC(=CC1)NNC, Annotation [C7H10N2-4H]+, Rule of HR False", "120.081": "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC(C=1C=CC=CC1)C, Annotation [C8H11N-H]+, Rule of HR True", "124.07605": "Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO", "133.07642": "Theoretical m/z 133.076573, Mass diff 0 (0 ppm), Formula C8H9N2", "134.07159": "Theoretical m/z 134.071277, Mass diff 0 (2.33 ppm), SMILES N=CNNC=1C=CC=CC1, Annotation [C7H9N3-H]+, Rule of HR True", "158.07153": "Theoretical m/z 158.071822, Mass diff 0 (0 ppm), Formula C9H8N3", "161.07108": "Theoretical m/z 161.070932, Mass diff 0 (0.92 ppm), SMILES O=C(NN)C(C=1C=CC=CC1)C, Annotation [C9H12N2O-3H]+, Rule of HR True", "165.04834": "Theoretical m/z 165.048089, Mass diff 0 (1.52 ppm), SMILES S(C)CNNC=1C=CC=CC1, Annotation [C8H12N2S-3H]+, Rule of HR True", "170.09679": "Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N", "194.09637": "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N", "195.09152": "Theoretical m/z 195.092223, Mass diff 0 (0 ppm), Formula C13H11N2", "211.12321": "Theoretical m/z 211.123523, Mass diff 0 (0 ppm), Formula C14H15N2", "219.09235": "Theoretical m/z 219.092223, Mass diff -0.001 (0 ppm), Formula C15H11N2", "236.11884": "Theoretical m/z 236.118219, Mass diff 0.001 (2.63 ppm), SMILES N(=CNNC=1C=CC=CC1)C(C=2C=CC=CC2)C, Annotation [C15H17N3-3H]+, Rule of HR True", "237.04855": "Theoretical m/z 237.048644, Mass diff 0 (0 ppm), Formula C14H9N2S"}, "num_peaks": "23", "compound_name": "Fenamidone", "retention_time": "6.626915", "precursor_mz": "312.1172", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.0498, 32114948.0], [103.05439, 9639649.0], [104.04984, 654872.0], [118.05279, 339058.0], [120.081, 4707760.0], [124.07605, 564026.0], [133.06364, 333596.0], [133.07642, 2035568.0], [134.07159, 10042268.0], [150.02492, 4123380.0], [158.07153, 1565433.0], [161.07108, 557286.0], [165.04834, 2679578.0], [170.09679, 350930.0], [194.09637, 1767185.0], [195.09152, 465030.0], [206.08372, 504328.0], [207.06779, 429040.0], [211.12321, 535099.0], [219.09235, 850480.0], [221.0947, 1138537.0], [236.11884, 5452674.0], [237.04855, 688489.0]]}, {"scannumber": "3428", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C12H4N4OCl2F6S", "inchikey": "ZOCSXAVNDGMNBV-UHFFFAOYSA-N", "inchi": "", "smiles": "N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.96982": "Theoretical m/z 85.969512, Mass diff 0 (3.58 ppm), SMILES O=SC=CN, Annotation [C2H5NOS-5H]+, Rule of HR True", "139.99144": "Theoretical m/z 139.991306, Mass diff 0 (0.96 ppm), SMILES N#CC1=NNC=C1S=O, Annotation [C4H3N3OS-H]+, Rule of HR True", "212.94781": "Theoretical m/z 212.948017, Mass diff 0 (0.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True", "221.00912": "Theoretical m/z 221.008783, Mass diff 0 (1.53 ppm), SMILES FC(F)(F)C1=CC=C(NCN)C(Cl)=C1, Annotation [C8H8ClF3N2-3H]+, Rule of HR True", "227.95949": "Theoretical m/z 227.958912, Mass diff 0.001 (2.54 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True", "228.96689": "Theoretical m/z 228.966737, Mass diff 0 (0.67 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N]+, Rule of HR False", "229.97443": "Theoretical m/z 229.974562, Mass diff 0 (0.57 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N+H]+, Rule of HR True", "238.95135": "Theoretical m/z 238.951092, Mass diff 0 (1.08 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-4H]+, Rule of HR False", "239.95872": "Theoretical m/z 239.958917, Mass diff 0 (0.82 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-3H]+, Rule of HR True", "240.95441": "Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True", "246.00426": "Theoretical m/z 246.004032, Mass diff 0 (0.93 ppm), SMILES N#CC=NNC1=CC=C(C=C1Cl)C(F)(F)F, Annotation [C9H5ClF3N3-H]+, Rule of HR True", "246.98785": "Theoretical m/z 246.9886, Mass diff 0 (0 ppm), Formula C9H3ClF3N2O", "249.00337": "Theoretical m/z 249.00425, Mass diff 0 (0 ppm), Formula C9H5ClF3N2O", "252.98164": "Theoretical m/z 252.981406, Mass diff -0.001 (0 ppm), Formula C8H5ClF3N2S", "253.96179": "Theoretical m/z 253.961987, Mass diff 0 (0.77 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-4H]+, Rule of HR False", "254.96948": "Theoretical m/z 254.969812, Mass diff 0 (1.3 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True", "255.97771": "Theoretical m/z 255.977637, Mass diff 0 (0.29 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-2H]+, Rule of HR False", "256.92007": "Theoretical m/z 256.920636, Mass diff 0 (0 ppm), Formula C8H2Cl2F3S", "257.96988": "Theoretical m/z 257.970427, Mass diff 0 (0 ppm), Formula C9H3ClF2N3S", "258.00436": "Theoretical m/z 258.004022, Mass diff 0 (1.31 ppm), SMILES N#CC=NN(C1=CC=C(C=C1Cl)C(F)(F)F)C, Annotation [C10H7ClF3N3-3H]+, Rule of HR True", "262.96518": "Theoretical m/z 262.965756, Mass diff 0 (0 ppm), Formula C9H3ClF3N2S", "263.94986": "Theoretical m/z 263.949772, Mass diff -0.001 (0 ppm), Formula C9H2ClF3NOS", "264.95398": "Theoretical m/z 264.954162, Mass diff 0 (0.69 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-5H]+, Rule of HR True", "265.00839": "Theoretical m/z 265.008809, Mass diff 0 (0 ppm), Formula C11H3F6O", "266.97012": "Theoretical m/z 266.969812, Mass diff 0 (1.15 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-3H]+, Rule of HR True", "270.00439": "Theoretical m/z 270.004047, Mass diff 0 (1.27 ppm), SMILES N#CC1=NN(C=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H5ClF3N3-H]+, Rule of HR True", "270.92358": "Theoretical m/z 270.924653, Mass diff 0.001 (0 ppm), Formula H2Cl2F5N4OS", "280.97632": "Theoretical m/z 280.976321, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2OS", "281.98138": "Theoretical m/z 281.980726, Mass diff 0.001 (2.32 ppm), SMILES N#CC=NNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F, Annotation [C9H4Cl2F3N3+H]+, Rule of HR True", "285.01489": "Theoretical m/z 285.014942, Mass diff 0 (0.18 ppm), SMILES N#CC1=NN(C(N)=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4-H]+, Rule of HR True", "287.96118": "Theoretical m/z 287.962148, Mass diff 0 (0 ppm), Formula C7H3ClF4N3OS", "289.97687": "Theoretical m/z 289.977798, Mass diff 0 (0 ppm), Formula C7H5ClF4N3OS", "305.97165": "Theoretical m/z 305.97157, Mass diff -0.001 (0 ppm), Formula C10H4ClF3N3OS", "314.97189": "Theoretical m/z 314.971904, Mass diff -0.001 (0 ppm), Formula C11H3ClF3N4S", "332.98279": "Theoretical m/z 332.981922, Mass diff 0.001 (2.61 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4OS-H]+, Rule of HR True", "341.94772": "Theoretical m/z 341.947712, Mass diff 0 (0.02 ppm), SMILES O=SC=1C=NN(C1N)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C10H6Cl2F3N3OS-H]+, Rule of HR True", "350.94775": "Theoretical m/z 350.948047, Mass diff 0 (0.85 ppm), SMILES N#CC1=NN(C(N)=C1S)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C11H5Cl2F3N4S-H]+, Rule of HR True"}, "num_peaks": "44", "compound_name": "Fipronil", "retention_time": "6.367518", "precursor_mz": "436.9474", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.96982, 4313.0], [113.00444, 3712.0], [113.98832, 5133.0], [139.99144, 7362.0], [212.94781, 4882.0], [221.00912, 225249.0], [227.95949, 26131.0], [228.96689, 57334.0], [229.97443, 5477.0], [238.95135, 20431.0], [239.95872, 31698.0], [240.95441, 5173.0], [246.00426, 38514.0], [246.98785, 4361.0], [249.00337, 20177.0], [252.98164, 49955.0], [253.96179, 34002.0], [254.96948, 369569.0], [255.97771, 5120.0], [256.92007, 8581.0], [257.96988, 6310.0], [258.00436, 15884.0], [262.96518, 141114.0], [263.94986, 4319.0], [264.95398, 10810.0], [265.00839, 13074.0], [266.97012, 5374.0], [270.00439, 13928.0], [270.92358, 71148.0], [277.9621, 52537.0], [280.97632, 110429.0], [281.98138, 13157.0], [284.00772, 9139.0], [285.01489, 32296.0], [287.96118, 3855.0], [289.97687, 181252.0], [305.97165, 38958.0], [314.97189, 30271.0], [315.97946, 17897.0], [319.98468, 18911.0], [332.98279, 23894.0], [341.94772, 7327.0], [350.94775, 6206.0], [367.95102, 6446.0]]}, {"scannumber": "3663", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C14H13N3O2F4S", "inchikey": "IANUJLZYFUDJIH-UHFFFAOYSA-N", "inchi": "", "smiles": "Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"124.05603": "Theoretical m/z 124.056252, Mass diff 0 (0 ppm), Formula C7H7FN", "152.0509": "Theoretical m/z 152.050617, Mass diff 0 (1.86 ppm), SMILES O=C(NC1=CC=C(F)C=C1)C, Annotation [C8H8FNO-H]+, Rule of HR True", "152.08713": "Theoretical m/z 152.087009, Mass diff 0 (0.8 ppm), SMILES FC1=CC=C(C=C1)NC(C)C, Annotation [C9H12FN-H]+, Rule of HR True", "194.09782": "Theoretical m/z 194.097568, Mass diff 0 (1.3 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)C, Annotation [C11H14FNO-H]+, Rule of HR True", "364.07422": "Theoretical m/z 364.073744, Mass diff 0 (1.31 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)COC2=NN=C(S2)C(F)(F)F, Annotation [C14H13F4N3O2S+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Flufenacet", "retention_time": "6.476889", "precursor_mz": "364.0744", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[124.05603, 201655.0], [152.0509, 5487354.0], [152.08713, 528888.0], [194.09782, 19271964.0], [364.07422, 2107439.0]]}, {"scannumber": "7986", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C17H21N2O2ClS", "inchikey": "XGWIJUOSCAQSSV-XHDPSFHLSA-N", "inchi": "", "smiles": "CC1N(C(=O)SC1c1ccc(cc1)Cl)C(=NC1CCCCC1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"115.0543": "Theoretical m/z 115.054229, Mass diff 0 (0.62 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True", "116.06212": "Theoretical m/z 116.062054, Mass diff 0 (0.57 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False", "117.05739": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "125.01533": "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "133.06488": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "133.08878": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "140.04968": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.05769": "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N", "143.06068": "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2", "151.03107": "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True", "153.03435": "Theoretical m/z 153.03404, Mass diff -0.001 (0 ppm), Formula C11H5O", "159.06828": "Theoretical m/z 159.068414, Mass diff 0 (0 ppm), Formula C10H9NO", "168.05769": "Theoretical m/z 168.057453, Mass diff 0 (1.41 ppm), SMILES ClC1=CC=C(C=C1)CC(N)C, Annotation [C9H12ClN-H]+, Rule of HR True", "176.02615": "Theoretical m/z 176.026158, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)CC(NC)C, Annotation [C10H14ClN-7H]+, Rule of HR True", "194.03688": "Theoretical m/z 194.036722, Mass diff 0 (0.82 ppm), SMILES O=CNC(C)CC1=CC=C(Cl)C=C1, Annotation [C10H12ClNO-3H]+, Rule of HR True", "210.01369": "Theoretical m/z 210.013869, Mass diff 0 (0.85 ppm), SMILES ClC1=CC=C(C=C1)C(S)C(NC)C, Annotation [C10H14ClNS-5H]+, Rule of HR True", "228.02509": "Theoretical m/z 228.024443, Mass diff 0.001 (2.84 ppm), SMILES O=C1SC(C2=CC=C(Cl)C=C2)C(N1)C, Annotation [C10H10ClNOS+H]+, Rule of HR True"}, "num_peaks": "18", "compound_name": "Hexythiazox", "retention_time": "7.46046", "precursor_mz": "353.1096", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[115.0543, 1419536.0], [116.06212, 1728574.0], [117.05739, 141175.0], [125.01533, 77703.0], [132.08089, 464129.0], [133.06488, 142255.0], [133.08878, 1059309.0], [140.04968, 116606.0], [141.05769, 118308.0], [143.06068, 285902.0], [151.03107, 3098662.0], [153.03435, 252766.0], [159.06828, 444319.0], [168.05769, 6763262.0], [176.02615, 779438.0], [194.03688, 1165217.0], [210.01369, 101590.0], [228.02509, 203533.0]]}, {"scannumber": "6090", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C16H14N2O2S", "inchikey": "XIGAUIHYSDTJHW-UHFFFAOYSA-N", "inchi": "", "smiles": "O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.07003": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04928": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "103.05439": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.05748": "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-2H]+, Rule of HR False", "118.06553": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "120.081": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "136.02161": "Theoretical m/z 136.021543, Mass diff 0 (0.49 ppm), SMILES N1=CSC=2C=CC=CC12, Annotation [C7H5NS+H]+, Rule of HR True", "148.0759": "Theoretical m/z 148.075687, Mass diff 0 (1.44 ppm), SMILES O=C(N(C=1C=CC=CC1)C)C, Annotation [C9H11NO-H]+, Rule of HR True", "152.01669": "Theoretical m/z 152.016462, Mass diff 0 (1.5 ppm), SMILES OC1=NC=2C=CC=CC2S1, Annotation [C7H5NOS+H]+, Rule of HR True"}, "num_peaks": "10", "compound_name": "Mefenacet", "retention_time": "7.143147", "precursor_mz": "299.0857", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 4904942.0], [93.07003, 396728.0], [95.04928, 309109.0], [103.05439, 240325.0], [105.05748, 315163.0], [118.06553, 748880.0], [120.081, 20302168.0], [136.02161, 2145909.0], [148.0759, 2833957.0], [152.01669, 272045.0]]}, {"scannumber": "1880", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C14H13NO7S", "inchikey": "KPUREKXXPHOJQT-UHFFFAOYSA-N", "inchi": "", "smiles": "O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"92.0498": "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N", "94.02896": "Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO", "95.01298": "Theoretical m/z 95.012755, Mass diff 0 (2.36 ppm), SMILES O=CCC(=O)CC, Annotation [C5H8O2-5H]+, Rule of HR True", "104.01339": "Theoretical m/z 104.013639, Mass diff 0 (0 ppm), Formula C6H2NO", "107.0131": "Theoretical m/z 107.013304, Mass diff 0 (0 ppm), Formula C6H3O2", "108.02079": "Theoretical m/z 108.020578, Mass diff 0 (1.96 ppm), SMILES O=CCC(=O)CCC, Annotation [C6H10O2-6H]+, Rule of HR False", "111.04435": "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=C1CC(=O)CCC1, Annotation [C6H8O2-H]+, Rule of HR True", "119.01284": "Theoretical m/z 119.013304, Mass diff 0 (0 ppm), Formula C7H3O2", "122.02398": "Theoretical m/z 122.023655, Mass diff 0 (2.67 ppm), SMILES O=N(=O)C=1C=CC=CC1, Annotation [C6H5NO2-H]+, Rule of HR True", "136.03949": "Theoretical m/z 136.039853, Mass diff 0 (0 ppm), Formula C7H6NO2", "154.97983": "Theoretical m/z 154.98029, Mass diff 0 (0 ppm), Formula C6H3O3S", "166.0137": "Theoretical m/z 166.014033, Mass diff 0 (0 ppm), Formula C7H4NO4", "170.00336": "Theoretical m/z 170.003074, Mass diff -0.001 (0 ppm), Formula C13N", "182.0032": "Theoretical m/z 182.003211, Mass diff 0 (0.06 ppm), SMILES O=CC1=CC=C(C=C1)S(=O)(=O)C, Annotation [C8H8O3S-2H]+, Rule of HR False", "214.06305": "Theoretical m/z 214.062445, Mass diff 0.001 (2.83 ppm), SMILES O=C(C=1C=CC=CC1)C2C(=O)CCCC2=O, Annotation [C13H12O3-2H]+, Rule of HR False", "216.00862": "Theoretical m/z 216.008553, Mass diff -0.001 (0 ppm), Formula C14H2NO2", "227.99644": "Theoretical m/z 227.996128, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C(C=C1N(=O)=O)S(=O)(=O)C, Annotation [C8H7NO5S-H]+, Rule of HR True", "260.02258": "Theoretical m/z 260.022883, Mass diff 0 (0 ppm), Formula C9H10NO6S", "275.03772": "Theoretical m/z 275.037805, Mass diff 0 (0 ppm), Formula C14H11O4S", "293.04776": "Theoretical m/z 293.047809, Mass diff 0 (0.17 ppm), SMILES O=C(C1=CC=C(C=C1)S(=O)(=O)C)C2C(=O)CCCC2=O, Annotation [C14H14O5S-H]+, Rule of HR True"}, "num_peaks": "21", "compound_name": "Mesotrione", "retention_time": "4.438974", "precursor_mz": "340.0492", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.0498, 20384.0], [94.02896, 22521.0], [95.01298, 42541.0], [104.01339, 1414098.0], [107.0131, 68271.0], [108.02079, 22960.0], [111.04435, 27776.0], [119.01284, 29585.0], [122.02398, 38301.0], [136.03949, 15704.0], [154.97983, 175640.0], [166.0137, 179306.0], [170.00336, 47194.0], [182.0032, 34021.0], [214.06305, 78325.0], [216.00862, 81842.0], [227.99644, 875193.0], [260.02258, 25724.0], [275.03772, 37760.0], [293.04776, 19676.0], [294.05606, 18376.0]]}, {"scannumber": "2365", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C11H21N5OS", "inchikey": "DDUIUBPJPOKOMV-UHFFFAOYSA-N", "inchi": "", "smiles": "COCCCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.03273": "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True", "103.03277": "Theoretical m/z 103.032446, Mass diff 0 (3.15 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S+H]+, Rule of HR True", "108.05575": "Theoretical m/z 108.055625, Mass diff 0 (1.16 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-5H]+, Rule of HR True", "116.0279": "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True", "125.0825": "Theoretical m/z 125.082177, Mass diff 0 (2.58 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-3H]+, Rule of HR True", "150.07768": "Theoretical m/z 150.077417, Mass diff 0 (1.75 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-3H]+, Rule of HR True", "152.09319": "Theoretical m/z 152.093067, Mass diff 0 (0.81 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-H]+, Rule of HR True", "156.03424": "Theoretical m/z 156.033847, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S-H]+, Rule of HR True", "156.05936": "Theoretical m/z 156.058999, Mass diff 0 (2.31 ppm), SMILES N=C(SC)NC=NC(C)C, Annotation [C6H13N3S-3H]+, Rule of HR True", "158.04967": "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True", "170.04977": "Theoretical m/z 170.049488, Mass diff 0 (1.66 ppm), SMILES N=C1NC(N=C(SC)N1)=NC, Annotation [C5H9N5S-H]+, Rule of HR True", "198.08067": "Theoretical m/z 198.080783, Mass diff 0 (0.57 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S-H]+, Rule of HR True", "212.09639": "Theoretical m/z 212.096439, Mass diff 0 (0.23 ppm), SMILES N=1C(=NC)NC(=NC(C)C)NC1SC, Annotation [C8H15N5S-H]+, Rule of HR True", "230.10741": "Theoretical m/z 230.107008, Mass diff 0 (1.75 ppm), SMILES N=C1NC(N=C(SC)N1)=NCCCOC, Annotation [C8H15N5OS+H]+, Rule of HR True", "240.1284": "Theoretical m/z 240.127735, Mass diff 0.001 (2.77 ppm), SMILES N=1C(=NCCC)NC(=NC(C)C)NC1SC, Annotation [C10H19N5S-H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Methoprotryne", "retention_time": "4.953537", "precursor_mz": "272.1545", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.03273, 1224280.0], [103.03277, 469421.0], [108.05575, 1098439.0], [116.0279, 2387399.0], [125.0825, 7238442.0], [150.07768, 1073510.0], [152.09319, 544524.0], [156.03424, 386143.0], [156.05936, 523005.0], [158.04967, 579874.0], [170.04977, 30639952.0], [198.08067, 12326767.0], [212.09639, 2176296.0], [230.10741, 452827.0], [240.1284, 1276547.0]]}, {"scannumber": "1932", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C8H14N4OS", "inchikey": "FOXFZRUHNHCZPX-UHFFFAOYSA-N", "inchi": "", "smiles": "CSc1nnc(c(=O)n1N)C(C)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.08886": "Theoretical m/z 85.088601, Mass diff 0 (3.05 ppm), SMILES N=CC(C)(C)C, Annotation [C5H11N]+, Rule of HR False", "87.00137": "Theoretical m/z 87.001146, Mass diff 0 (2.58 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-3H]+, Rule of HR True", "89.01718": "Theoretical m/z 89.016796, Mass diff 0 (4.32 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-H]+, Rule of HR True", "95.06072": "Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2", "96.04461": "Theoretical m/z 96.044389, Mass diff 0 (2.3 ppm), SMILES O=CC(=N)C(C)C, Annotation [C5H9NO-3H]+, Rule of HR True", "97.06514": "Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O=CCC(C)(C)C, Annotation [C6H12O-3H]+, Rule of HR True", "99.09205": "Theoretical m/z 99.091671, Mass diff 0 (3.83 ppm), SMILES N(N)=CC(C)(C)C, Annotation [C5H12N2-H]+, Rule of HR True", "104.02791": "Theoretical m/z 104.027691, Mass diff 0 (2.11 ppm), SMILES N=C(SC)NN, Annotation [C2H7N3S-H]+, Rule of HR True", "109.07641": "Theoretical m/z 109.076021, Mass diff 0 (3.57 ppm), SMILES N(N=CC(C)(C)C)=C, Annotation [C6H12N2-3H]+, Rule of HR True", "110.06014": "Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=CC(=N)C(C)(C)C, Annotation [C6H11NO-3H]+, Rule of HR True", "114.03733": "Theoretical m/z 114.037745, Mass diff 0 (0 ppm), Formula C5H8NS", "114.99636": "Theoretical m/z 114.996057, Mass diff 0 (2.64 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-3H]+, Rule of HR True", "117.01186": "Theoretical m/z 117.011707, Mass diff 0 (1.31 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-H]+, Rule of HR True", "123.05569": "Theoretical m/z 123.055282, Mass diff 0 (3.32 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-5H]+, Rule of HR True", "124.08718": "Theoretical m/z 124.087472, Mass diff 0 (0 ppm), Formula C6H10N3", "125.07124": "Theoretical m/z 125.070932, Mass diff 0 (2.46 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-3H]+, Rule of HR True", "125.0825": "Theoretical m/z 125.082721, Mass diff 0 (0 ppm), Formula C5H9N4", "126.10277": "Theoretical m/z 126.103122, Mass diff 0 (0 ppm), Formula C6H12N3", "131.03888": "Theoretical m/z 131.038593, Mass diff 0 (2.19 ppm), SMILES N(N=C(SC)NN)=C, Annotation [C3H8N4S-H]+, Rule of HR True", "139.03265": "Theoretical m/z 139.032439, Mass diff 0 (1.52 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-5H]+, Rule of HR True", "139.09824": "Theoretical m/z 139.097818, Mass diff 0 (3.04 ppm), SMILES N(N=CC(C)(C)C)=CNN, Annotation [C6H14N4-3H]+, Rule of HR True", "141.04825": "Theoretical m/z 141.048089, Mass diff 0 (1.14 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-3H]+, Rule of HR True", "143.06389": "Theoretical m/z 143.063739, Mass diff 0 (1.05 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-H]+, Rule of HR True", "145.05458": "Theoretical m/z 145.054792, Mass diff 0 (0 ppm), Formula C4H9N4S", "153.07755": "Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES O=C1C(=NN=CN1N)C(C)C, Annotation [C6H10N4O-H]+, Rule of HR True", "154.04378": "Theoretical m/z 154.043893, Mass diff 0 (0 ppm), Formula C6H8N3S", "155.06427": "Theoretical m/z 155.063745, Mass diff 0.001 (3.39 ppm), SMILES N(N=CC(C)(C)C)=CSC, Annotation [C7H14N2S-3H]+, Rule of HR True", "156.05936": "Theoretical m/z 156.059543, Mass diff 0 (0 ppm), Formula C6H10N3S", "157.04344": "Theoretical m/z 157.043559, Mass diff 0 (0 ppm), Formula C6H9N2OS", "157.05453": "Theoretical m/z 157.054792, Mass diff 0 (0 ppm), Formula C5H9N4S", "168.02261": "Theoretical m/z 168.023158, Mass diff 0 (0 ppm), Formula C6H6N3OS", "170.07477": "Theoretical m/z 170.07464, Mass diff 0 (0.77 ppm), SMILES N(N=C(SC)N)=CC(C)(C)C, Annotation [C7H15N3S-3H]+, Rule of HR True", "171.05882": "Theoretical m/z 171.058658, Mass diff 0 (0.95 ppm), SMILES O=CC(=NN=CS)C(C)(C)C, Annotation [C7H12N2OS-H]+, Rule of HR True", "171.07022": "Theoretical m/z 171.069894, Mass diff 0 (1.9 ppm), SMILES SC(=NN=CC(C)(C)C)NN, Annotation [C6H14N4S-3H]+, Rule of HR True", "182.03879": "Theoretical m/z 182.038263, Mass diff 0.001 (2.9 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-3H]+, Rule of HR True", "184.05394": "Theoretical m/z 184.053913, Mass diff 0 (0.15 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-H]+, Rule of HR True", "187.10153": "Theoretical m/z 187.101184, Mass diff 0 (1.85 ppm), SMILES N(N=C(SC)NN)=CC(C)(C)C, Annotation [C7H16N4S-H]+, Rule of HR True", "215.09644": "Theoretical m/z 215.096113, Mass diff 0 (1.52 ppm), SMILES O=C1C(=NN=C(SC)N1N)C(C)(C)C, Annotation [C8H14N4OS+H]+, Rule of HR True"}, "num_peaks": "62", "compound_name": "Metribuzin", "retention_time": "4.458099", "precursor_mz": "215.0965", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.08886, 22454.0], [87.00137, 169483.0], [88.00926, 84542.0], [89.01718, 426359.0], [95.06072, 92527.0], [96.04461, 50118.0], [97.06514, 96987.0], [98.05901, 20223.0], [99.09205, 39234.0], [104.02791, 100681.0], [108.06841, 101836.0], [109.07641, 56085.0], [110.06014, 53533.0], [110.08431, 26239.0], [114.03733, 55997.0], [114.99636, 118244.0], [115.0202, 36933.0], [116.01549, 91102.0], [117.01186, 22228.0], [123.05569, 75674.0], [123.07951, 19671.0], [124.06344, 40346.0], [124.08718, 18832.0], [125.07124, 54613.0], [125.0825, 115086.0], [126.10277, 28501.0], [129.03598, 19818.0], [130.03105, 252134.0], [131.0276, 22354.0], [131.03888, 1631897.0], [139.03265, 27241.0], [139.09824, 52072.0], [140.04034, 101100.0], [141.03566, 33429.0], [141.04825, 19469.0], [143.06389, 91872.0], [144.03552, 36694.0], [145.05458, 227341.0], [147.91982, 56049.0], [147.93188, 52360.0], [147.93575, 42677.0], [147.94106, 55028.0], [153.07755, 94895.0], [154.04378, 27710.0], [155.05132, 25496.0], [155.06427, 49916.0], [156.05936, 708006.0], [157.04344, 120558.0], [157.05453, 30768.0], [168.02261, 18988.0], [170.07477, 29338.0], [171.05882, 968992.0], [171.07022, 30976.0], [171.08282, 34546.0], [172.07808, 172693.0], [173.50877, 74710.0], [182.03879, 33707.0], [183.04619, 29308.0], [184.05394, 333698.0], [186.08231, 47791.0], [187.10153, 1851092.0], [215.09644, 112225.0]]}, {"scannumber": "2407", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C10H19N5S", "inchikey": "AAEVYOVXGOFMJO-UHFFFAOYSA-N", "inchi": "", "smiles": "CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "91.03273": "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True", "96.05572": "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3", "102.03746": "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True", "113.0825": "Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4", "116.0279": "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CNC(=N)SC, Annotation [C3H7N3S-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True", "144.05917": "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(S)NC=NC(C)C, Annotation [C5H11N3S-H]+, Rule of HR True", "158.04646": "Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5", "158.04967": "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True", "186.08095": "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(S)NC(=NC(C)C)N1, Annotation [C6H11N5S+H]+, Rule of HR True", "200.09659": "Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S+H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Prometryne", "retention_time": "4.990861", "precursor_mz": "242.1439", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 4457818.0], [91.03273, 8009682.0], [96.05572, 6069758.0], [102.03746, 367626.0], [110.04619, 4165152.0], [110.0716, 444450.0], [113.0825, 1093208.0], [116.0279, 11189147.0], [138.07761, 4951850.0], [144.05917, 3781341.0], [158.04646, 408855.0], [158.04967, 34215304.0], [173.50693, 425480.0], [186.08095, 16656961.0], [200.09659, 2036050.0]]}, {"scannumber": "8415", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C19H25N2OClS", "inchikey": "DWFZBUWUXWZWKD-UHFFFAOYSA-N", "inchi": "", "smiles": "O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"147.11726": "Theoretical m/z 147.116825, Mass diff 0 (2.96 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True", "309.0834": "Theoretical m/z 309.082289, Mass diff 0.001 (3.6 ppm), SMILES O=C1NN=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C1Cl, Annotation [C15H17ClN2OS+H]+, Rule of HR True", "365.14478": "Theoretical m/z 365.14488, Mass diff 0 (0.27 ppm), SMILES O=C1C(Cl)=C(SCC2=CC=C(C=C2)C(C)(C)C)C=NN1C(C)(C)C, Annotation [C19H25ClN2OS+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Pyridaben", "retention_time": "7.556859", "precursor_mz": "365.1459", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[147.11726, 1746679.0], [309.0834, 39061400.0], [365.14478, 6893662.0]]}, {"scannumber": "1608", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C8H15N5S", "inchikey": "MGLWZSOBALDPEK-UHFFFAOYSA-N", "inchi": "", "smiles": "CCN=c1nc(SC)[nH]c(=NCC)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.03273": "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True", "96.05597": "Theoretical m/z 96.05562, Mass diff 0 (3.65 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True", "102.03746": "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS", "113.0825": "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=CNC(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True", "116.0279": "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True", "124.08718": "Theoretical m/z 124.086923, Mass diff 0 (2.07 ppm), SMILES N(=CNC=NCC)CC, Annotation [C6H13N3-3H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1N=CNC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True", "144.05917": "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(SC)NC=NCC, Annotation [C5H11N3S-H]+, Rule of HR True", "158.04967": "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True", "166.10905": "Theoretical m/z 166.108722, Mass diff 0 (1.97 ppm), SMILES N1=CNC(=NCC)NC1=NCC, Annotation [C7H13N5-H]+, Rule of HR True", "186.08095": "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(SC)NC(=NCC)N1, Annotation [C6H11N5S+H]+, Rule of HR True", "214.11266": "Theoretical m/z 214.112089, Mass diff 0.001 (2.67 ppm), SMILES N=1C(=NCC)NC(=NCC)NC1SC, Annotation [C8H15N5S+H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Simetryn", "retention_time": "3.75983", "precursor_mz": "214.1124", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.03273, 299056.0], [96.05597, 10435853.0], [102.03746, 159989.0], [113.0825, 349517.0], [116.0279, 6039216.0], [124.08718, 4340512.0], [138.07761, 424357.0], [144.05917, 2698291.0], [158.04967, 123923.0], [166.10905, 576911.0], [186.08095, 411980.0], [214.11266, 506708.0]]}, {"scannumber": "2110", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C11H10N4O3Cl2F2S", "inchikey": "OORLZFUTLGXMEF-UHFFFAOYSA-N", "inchi": "", "smiles": "Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"92.03084": "Theoretical m/z 92.030633, Mass diff 0 (2.25 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True", "109.9793": "Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN", "111.99506": "Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN", "127.99009": "Theoretical m/z 127.990316, Mass diff 0 (0 ppm), Formula C5H3ClNO", "136.99023": "Theoretical m/z 136.990651, Mass diff 0 (0 ppm), Formula C6H2ClN2", "139.00583": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "145.95616": "Theoretical m/z 145.956429, Mass diff 0 (0 ppm), Formula C5H2Cl2N", "146.00066": "Theoretical m/z 146.000881, Mass diff 0 (0 ppm), Formula C5H5ClNO2", "146.96414": "Theoretical m/z 146.964055, Mass diff -0.001 (0 ppm), Formula H2Cl2FN4", "149.04001": "Theoretical m/z 149.039521, Mass diff 0 (3.28 ppm), SMILES O=C1NN=C(N1C(F)F)C, Annotation [C4H5F2N3O]+, Rule of HR False", "155.00107": "Theoretical m/z 155.001671, Mass diff 0 (0 ppm), Formula CHF2N4O3", "157.95639": "Theoretical m/z 157.95588, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(N)C(Cl)=C1, Annotation [C6H5Cl2N-3H]+, Rule of HR True", "163.96677": "Theoretical m/z 163.96745, Mass diff 0 (0 ppm), Formula HClF2N3O3", "172.96719": "Theoretical m/z 172.966775, Mass diff 0 (2.4 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-3H]+, Rule of HR True", "173.95125": "Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO", "173.97466": "Theoretical m/z 173.9746, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-2H]+, Rule of HR False", "175.96661": "Theoretical m/z 175.966994, Mass diff 0 (0 ppm), Formula C6H4Cl2NO", "178.01723": "Theoretical m/z 178.0172, Mass diff -0.001 (0 ppm), Formula C8H5ClN3", "180.03255": "Theoretical m/z 180.03285, Mass diff 0 (0 ppm), Formula C8H7ClN3", "182.01176": "Theoretical m/z 182.012114, Mass diff 0 (0 ppm), Formula C7H5ClN3O", "186.98276": "Theoretical m/z 186.983434, Mass diff 0 (0 ppm), Formula C2H2ClF2N4O2", "190.97755": "Theoretical m/z 190.977893, Mass diff 0 (0 ppm), Formula C6H5Cl2N2O", "198.94617": "Theoretical m/z 198.946044, Mass diff 0 (0.63 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-5H]+, Rule of HR True", "200.96233": "Theoretical m/z 200.961694, Mass diff 0.001 (3.16 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-3H]+, Rule of HR True", "212.00275": "Theoretical m/z 212.00338, Mass diff 0 (0 ppm), Formula C10H8Cl2N", "213.9933": "Theoretical m/z 213.993326, Mass diff 0 (0.12 ppm), SMILES ClC=1C=C(Cl)C(=CC1N)NN=CC, Annotation [C8H9Cl2N3-3H]+, Rule of HR True", "218.9523": "Theoretical m/z 218.952821, Mass diff 0 (0 ppm), Formula C7H2Cl2FN2O", "221.02235": "Theoretical m/z 221.023013, Mass diff 0 (0 ppm), Formula C9H6ClN4O", "222.03113": "Theoretical m/z 222.031494, Mass diff 0 (0 ppm), Formula C9H5FN3O3", "223.03876": "Theoretical m/z 223.039806, Mass diff 0 (0 ppm), Formula C6H9ClFN4O2", "226.96516": "Theoretical m/z 226.965973, Mass diff 0 (0 ppm), Formula C8HClFN2O3", "232.00861": "Theoretical m/z 232.008921, Mass diff 0 (0 ppm), Formula C8H5ClF2N3O", "245.96388": "Theoretical m/z 245.964863, Mass diff 0 (0 ppm), Formula C5H4Cl2F2N3O2", "246.97118": "Theoretical m/z 246.972201, Mass diff 0 (0 ppm), Formula C8H2ClF2N2O3", "256.99966": "Theoretical m/z 256.999134, Mass diff 0.001 (2.05 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O-H]+, Rule of HR True", "258.00772": "Theoretical m/z 258.006959, Mass diff 0.001 (2.95 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O]+, Rule of HR False", "271.01935": "Theoretical m/z 271.019281, Mass diff 0 (0.26 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-3H]+, Rule of HR True", "273.035": "Theoretical m/z 273.034931, Mass diff 0 (0.25 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-H]+, Rule of HR True", "279.98544": "Theoretical m/z 279.98506, Mass diff 0 (1.36 ppm), SMILES O=C1N(N=CN1C(F)F)C2=CC=C(Cl)C=C2Cl, Annotation [C9H5Cl2F2N3O+H]+, Rule of HR True", "286.99054": "Theoretical m/z 286.989709, Mass diff 0.001 (2.89 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-3H]+, Rule of HR True", "287.99789": "Theoretical m/z 287.997534, Mass diff 0 (1.24 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-2H]+, Rule of HR False", "289.03033": "Theoretical m/z 289.030385, Mass diff 0 (0 ppm), Formula C10H8ClF2N4O2", "306.99692": "Theoretical m/z 306.99596, Mass diff 0.001 (3.13 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H8Cl2F2N4O-H]+, Rule of HR True", "336.99271": "Theoretical m/z 336.992353, Mass diff 0 (1.06 ppm), SMILES O=C1NC(=NN1C2=CC(NS(=O)(=O)C)=C(Cl)C=C2Cl)C, Annotation [C10H10Cl2N4O3S+H]+, Rule of HR True"}, "num_peaks": "48", "compound_name": "Sulfentrazone", "retention_time": "4.825635", "precursor_mz": "386.99", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.03084, 36986.0], [109.9793, 24541.0], [111.99506, 13105.0], [127.99009, 18850.0], [136.99023, 73690.0], [139.00583, 127950.0], [145.95616, 142592.0], [146.00066, 61013.0], [146.96414, 17631.0], [149.04001, 58665.0], [155.00107, 516575.0], [157.95639, 179021.0], [163.96677, 638082.0], [172.96719, 294246.0], [173.50693, 15383.0], [173.95125, 25670.0], [173.97466, 222766.0], [175.96661, 26415.0], [178.01723, 464585.0], [180.03255, 13838.0], [182.01176, 108423.0], [186.98276, 774653.0], [190.97755, 43534.0], [198.94617, 336099.0], [200.96233, 30494.0], [212.00275, 22753.0], [213.9933, 128858.0], [218.9523, 26640.0], [221.02235, 12118.0], [222.03113, 12834.0], [223.03876, 132014.0], [226.96516, 14865.0], [232.00861, 308335.0], [245.96388, 122236.0], [246.97118, 31675.0], [256.99966, 41655.0], [258.00772, 138182.0], [271.01935, 68960.0], [272.02798, 110904.0], [273.035, 1123625.0], [274.04276, 16257.0], [279.98544, 298347.0], [286.99054, 64325.0], [287.99789, 19349.0], [289.03033, 15241.0], [306.99692, 72556.0], [308.00412, 68794.0], [336.99271, 19232.0]]}, {"scannumber": "2407", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C10H19N5S", "inchikey": "IROINLKCQGIITA-UHFFFAOYSA-N", "inchi": "", "smiles": "CCN=c1nc([nH]c(n1)SC)NC(C)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "91.03273": "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True", "102.03746": "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "113.0825": "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True", "116.0279": "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CN=C(SC)N, Annotation [C3H7N3S-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True", "144.05917": "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N(C=NCC)=C(SC)N, Annotation [C5H11N3S-H]+, Rule of HR True", "158.04646": "Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5", "158.04967": "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N1)N, Annotation [C4H7N5S+H]+, Rule of HR True", "186.08095": "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=1C(N=C(N)NC1SC)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True", "200.09659": "Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(S)NC(=N1)NC(C)(C)C, Annotation [C7H13N5S+H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Terbutryn", "retention_time": "4.990861", "precursor_mz": "242.1439", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 4457818.0], [91.03273, 8009682.0], [96.05572, 6069758.0], [102.03746, 367626.0], [110.04619, 4165152.0], [110.0716, 444450.0], [113.0825, 1093208.0], [116.0279, 11189147.0], [138.07761, 4951850.0], [144.05917, 3781341.0], [158.04646, 408855.0], [158.04967, 34215304.0], [173.50693, 425480.0], [186.08095, 16656961.0], [200.09659, 2036050.0]]}, {"scannumber": "1232", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C10H7N3S", "inchikey": "WJCNZQLZVWNLKY-UHFFFAOYSA-N", "inchi": "", "smiles": "c1scc(n1)c1nc2c([nH]1)cccc2", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "131.06062": "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True", "143.06068": "Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True", "158.07153": "Theoretical m/z 158.071277, Mass diff 0 (1.6 ppm), SMILES N(=C)CC1=NC=2C=CC=CC2N1, Annotation [C9H9N3-H]+, Rule of HR True", "170.07179": "Theoretical m/z 170.071277, Mass diff 0.001 (3.01 ppm), SMILES N(=C)C(=C)C1=NC=2C=CC=CC2N1, Annotation [C10H9N3-H]+, Rule of HR True", "175.03255": "Theoretical m/z 175.032444, Mass diff 0 (0.61 ppm), SMILES SC=CC1=NC=2C=CC=CC2N1, Annotation [C9H8N2S-H]+, Rule of HR True", "202.04396": "Theoretical m/z 202.043348, Mass diff 0.001 (3.03 ppm), SMILES N1=CSC=C1C2=NC3=CC=CC=C3N2, Annotation [C10H7N3S+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Thiabendazole", "retention_time": "2.44406", "precursor_mz": "202.0437", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.0498, 482307.0], [131.06062, 3699935.0], [143.06068, 408061.0], [158.07153, 301732.0], [170.07179, 139529.0], [175.03255, 9873992.0], [202.04396, 3731232.0]]}, {"scannumber": "1685", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C10H9N4ClS", "inchikey": "HOKKPVIRMVDYPB-UHFFFAOYSA-N", "inchi": "", "smiles": "N#CN=C1SCCN1Cc1ccc(nc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"90.03403": "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-3H]+, Rule of HR True", "91.04182": "Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-2H]+, Rule of HR False", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "126.01085": "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True"}, "num_peaks": "6", "compound_name": "Thiacloprid", "retention_time": "4.159843", "precursor_mz": "253.0315", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.03403, 1177314.0], [91.04182, 256154.0], [98.99973, 1052050.0], [108.0446, 146293.0], [126.01085, 11655971.0], [144.02113, 633179.0]]}, {"scannumber": "1108", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C8H10N5O3ClS", "inchikey": "NWWZPOKUUAIXIW-UHFFFAOYSA-N", "inchi": "", "smiles": "CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"131.96729": "Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True", "174.9729": "Theoretical m/z 174.972741, Mass diff 0 (0.91 ppm), SMILES ClC1=NC=C(S1)CNCO, Annotation [C5H7ClN2OS-3H]+, Rule of HR True", "181.0547": "Theoretical m/z 181.054792, Mass diff 0 (0 ppm), Formula C7H9N4S", "211.06477": "Theoretical m/z 211.064808, Mass diff 0 (0.18 ppm), SMILES N=C1N(C)COCN1CC=2SC=NC2, Annotation [C8H12N4OS-H]+, Rule of HR True", "245.02655": "Theoretical m/z 245.025837, Mass diff 0.001 (2.91 ppm), SMILES ClC1=NC=C(S1)CN2C(=N)N(C)COC2, Annotation [C8H11ClN4OS-H]+, Rule of HR True", "248.02554": "Theoretical m/z 248.02605, Mass diff 0 (0 ppm), Formula C8H11ClN3O2S", "292.02722": "Theoretical m/z 292.026564, Mass diff 0.001 (2.25 ppm), SMILES O=N(=O)N=C1N(C)COCN1CC=2SC(Cl)=NC2, Annotation [C8H10ClN5O3S+H]+, Rule of HR True"}, "num_peaks": "10", "compound_name": "Thiamethoxam", "retention_time": "2.35524", "precursor_mz": "292.0273", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[131.96729, 856494.0], [174.9729, 61417.0], [180.04681, 65222.0], [181.0547, 129376.0], [210.05699, 499700.0], [211.06477, 3262623.0], [245.02655, 33196.0], [246.0343, 359117.0], [248.02554, 112237.0], [292.02722, 584625.0]]}, {"scannumber": "2638", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C9H7N3S", "inchikey": "DQJCHOQLCLEDLL-UHFFFAOYSA-N", "inchi": "", "smiles": "Cc1cccc2c1n1cnnc1s2", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"92.0498": "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N", "109.01101": "Theoretical m/z 109.010646, Mass diff 0 (3.33 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True", "119.06059": "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2", "129.04501": "Theoretical m/z 129.044723, Mass diff 0 (2.23 ppm), SMILES N=CNC=1C=CC=CC1C, Annotation [C8H10N2-5H]+, Rule of HR True", "130.04021": "Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3", "136.02161": "Theoretical m/z 136.021549, Mass diff 0 (0.45 ppm), SMILES S1C=2C=CC=CC2NC1, Annotation [C7H7NS-H]+, Rule of HR True", "137.01691": "Theoretical m/z 137.017344, Mass diff 0 (0 ppm), Formula C6H5N2S", "163.03258": "Theoretical m/z 163.032444, Mass diff 0 (0.84 ppm), SMILES N=C1SC2=CC=CC(=C2N1)C, Annotation [C8H8N2S-H]+, Rule of HR True", "190.04391": "Theoretical m/z 190.043348, Mass diff 0.001 (2.96 ppm), SMILES N=1N=C2SC3=CC=CC(=C3N2C1)C, Annotation [C9H7N3S+H]+, Rule of HR True"}, "num_peaks": "10", "compound_name": "Tricyclazole", "retention_time": "5.514598", "precursor_mz": "190.0439", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.0498, 1103195.0], [109.01101, 3220386.0], [119.06059, 619856.0], [127.02138, 192273.0], [129.04501, 178061.0], [130.04021, 316945.0], [136.02161, 16492967.0], [137.01691, 212259.0], [163.03258, 14491751.0], [190.04391, 4390148.0]]}, {"scannumber": "2801", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C17H12N2OCl2", "inchikey": "NHOWDZOIZKMVAI-KRWDZBQOSA-N", "inchi": "", "smiles": "Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"129.01041": "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00581": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "140.02657": "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN", "149.01559": "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True", "156.06877": "Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2", "157.07619": "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2", "164.0265": "Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True", "165.07053": "Theoretical m/z 165.070425, Mass diff -0.001 (0 ppm), Formula C13H9", "178.07843": "Theoretical m/z 178.07825, Mass diff -0.001 (0 ppm), Formula C14H10", "183.0555": "Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True", "185.07138": "Theoretical m/z 185.070942, Mass diff 0 (2.37 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-H]+, Rule of HR True", "189.07033": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "192.02161": "Theoretical m/z 192.021066, Mass diff 0.001 (2.83 ppm), SMILES ClC=1C=CC=CC1C(O)C(=C)C=N, Annotation [C10H10ClNO-3H]+, Rule of HR True", "192.04518": "Theoretical m/z 192.044882, Mass diff 0 (1.55 ppm), SMILES ClC=1C=CC=CC1CCC=NC=N, Annotation [C10H11ClN2-2H]+, Rule of HR False", "199.0313": "Theoretical m/z 199.030908, Mass diff 0 (1.97 ppm), SMILES ClC=1C=CC=CC1CC=2C=CC=CC2, Annotation [C13H11Cl-3H]+, Rule of HR True", "204.08092": "Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N", "205.06487": "Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O", "206.07339": "Theoretical m/z 206.073652, Mass diff 0 (0 ppm), Formula C12H13ClN", "216.08105": "Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N", "217.06558": "Theoretical m/z 217.06534, Mass diff -0.001 (0 ppm), Formula C16H9O", "219.0323": "Theoretical m/z 219.031971, Mass diff 0 (1.5 ppm), SMILES ClC=1C=CC=CC1C(O)C=2C=NC=NC2, Annotation [C11H9ClN2O-H]+, Rule of HR True", "223.03162": "Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True", "225.04663": "Theoretical m/z 225.046548, Mass diff 0 (0.36 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-3H]+, Rule of HR True", "231.0923": "Theoretical m/z 231.092223, Mass diff -0.001 (0 ppm), Formula C16H11N2", "232.07594": "Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO", "232.99239": "Theoretical m/z 232.991937, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-3H]+, Rule of HR True", "235.00783": "Theoretical m/z 235.007587, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True", "238.04195": "Theoretical m/z 238.041808, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-5H]+, Rule of HR True", "240.05751": "Theoretical m/z 240.057458, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-3H]+, Rule of HR True", "241.04176": "Theoretical m/z 241.041467, Mass diff 0 (1.22 ppm), SMILES ClC=1C=CC=CC1C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13ClO-3H]+, Rule of HR True", "243.09258": "Theoretical m/z 243.091668, Mass diff 0.001 (3.75 ppm), SMILES N=1C=NC=C(C1)C(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2-3H]+, Rule of HR True", "250.04214": "Theoretical m/z 250.041808, Mass diff 0 (1.33 ppm), SMILES ClC=1C=CC=CC1C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClN-5H]+, Rule of HR True", "251.0031": "Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10Cl2O-H]+, Rule of HR True", "251.02657": "Theoretical m/z 251.026368, Mass diff -0.001 (0 ppm), Formula C16H8ClO", "252.03401": "Theoretical m/z 252.033647, Mass diff 0 (1.44 ppm), SMILES ClC=1C=CC=CC1C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15ClO-6H]+, Rule of HR False", "259.00827": "Theoretical m/z 259.007593, Mass diff 0.001 (2.62 ppm), SMILES ClC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12Cl2-3H]+, Rule of HR True", "259.08661": "Theoretical m/z 259.086603, Mass diff 0 (0.03 ppm), SMILES OC(C=1C=NC=NC1)(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2O-3H]+, Rule of HR True", "266.03717": "Theoretical m/z 266.036712, Mass diff 0 (1.72 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-5H]+, Rule of HR True", "267.04504": "Theoretical m/z 267.044537, Mass diff 0 (1.88 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-4H]+, Rule of HR False", "267.06848": "Theoretical m/z 267.068353, Mass diff 0 (0.48 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15ClN2-3H]+, Rule of HR True", "268.05276": "Theoretical m/z 268.052362, Mass diff 0 (1.49 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-3H]+, Rule of HR True", "276.03445": "Theoretical m/z 276.034137, Mass diff 0 (1.13 ppm), SMILES ClC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13Cl2N-H]+, Rule of HR True", "277.0527": "Theoretical m/z 277.052698, Mass diff 0 (0.01 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-3H]+, Rule of HR True", "279.06857": "Theoretical m/z 279.068348, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-H]+, Rule of HR True"}, "num_peaks": "60", "compound_name": "Fenarimol", "retention_time": "6.876775", "precursor_mz": "331.0412", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[129.01041, 62692.0], [138.99483, 4713270.0], [139.00581, 348352.0], [140.02657, 87193.0], [149.01559, 101793.0], [156.06877, 160067.0], [157.07619, 145321.0], [160.97346, 447898.0], [161.97681, 363570.0], [164.0265, 120667.0], [165.07053, 109460.0], [178.07843, 118150.0], [183.0555, 74353.0], [184.06332, 56066.0], [185.07138, 63091.0], [189.07033, 2498508.0], [192.02161, 92048.0], [192.04518, 47251.0], [199.0313, 150848.0], [200.03886, 96007.0], [203.07297, 92058.0], [204.08092, 678200.0], [205.06487, 253030.0], [205.08929, 197254.0], [206.07339, 64967.0], [212.03918, 81877.0], [216.08105, 187436.0], [217.06558, 157687.0], [219.0323, 135275.0], [220.0406, 48463.0], [223.03162, 1274143.0], [224.03886, 340107.0], [225.04663, 54849.0], [231.0923, 53552.0], [232.07594, 380360.0], [232.09967, 52199.0], [232.99239, 244669.0], [233.08405, 997290.0], [235.00783, 124586.0], [238.04195, 729158.0], [240.05751, 690775.0], [241.04176, 517674.0], [241.06586, 115853.0], [242.08463, 143951.0], [243.09258, 198185.0], [250.04214, 378960.0], [251.0031, 434485.0], [251.02657, 76166.0], [251.05006, 585923.0], [252.03401, 1565574.0], [259.00827, 2379846.0], [259.08661, 47950.0], [266.03717, 318342.0], [267.04504, 216878.0], [267.06848, 215642.0], [268.05276, 3869425.0], [276.03445, 91579.0], [277.0527, 143152.0], [278.06161, 515869.0], [279.06857, 114232.0]]}, {"scannumber": "3202", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C19H17N4Cl", "inchikey": "RQDJADAKIFFEKQ-IBGZPJMESA-N", "inchi": "", "smiles": "N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "139.0309": "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True", "155.06064": "Theoretical m/z 155.060378, Mass diff 0 (1.69 ppm), SMILES N#CC(C=1C=CC=CC1)(C)CN, Annotation [C10H12N2-5H]+, Rule of HR True", "163.0309": "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl"}, "num_peaks": "9", "compound_name": "Fenbuconazole", "retention_time": "7.045859", "precursor_mz": "337.1223", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 491858.0], [91.05441, 1708709.0], [103.05439, 763259.0], [125.01532, 31583906.0], [128.062, 614101.0], [129.07021, 1018109.0], [139.0309, 716816.0], [155.06064, 335216.0], [163.0309, 736285.0]]}, {"scannumber": "3422", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C16H8N5OCl2F", "inchikey": "IJJVMEJXYNJXOJ-UHFFFAOYSA-N", "inchi": "", "smiles": "Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"108.02471": "Theoretical m/z 108.0244, Mass diff 0 (2.87 ppm), SMILES FC1=CC=C(N)C=C1, Annotation [C6H6FN-3H]+, Rule of HR True", "123.99523": "Theoretical m/z 123.994851, Mass diff 0 (3.05 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True", "126.03514": "Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO", "158.97679": "Theoretical m/z 158.976831, Mass diff -0.001 (0 ppm), Formula C7H5Cl2", "163.03033": "Theoretical m/z 163.030216, Mass diff 0 (0.7 ppm), SMILES O=C1NC=NC=2C=CC(F)=CC12, Annotation [C8H5FN2O-H]+, Rule of HR True", "181.04097": "Theoretical m/z 181.040188, Mass diff -0.001 (0 ppm), Formula C11H5N2O", "243.01224": "Theoretical m/z 243.012529, Mass diff 0 (0 ppm), Formula C13H5ClFN2", "244.01985": "Theoretical m/z 244.019867, Mass diff -0.001 (0 ppm), Formula C16H3FNO", "251.97818": "Theoretical m/z 251.978308, Mass diff 0 (0 ppm), Formula C12H5Cl2FN", "272.01474": "Theoretical m/z 272.014716, Mass diff 0 (0.09 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3, Annotation [C14H8ClFN2O-2H]+, Rule of HR False", "278.98978": "Theoretical m/z 278.988672, Mass diff 0.001 (3.97 ppm), SMILES FC1=CC=C(N=CNC2=CC=C(Cl)C=C2Cl)C=C1, Annotation [C13H9Cl2FN2-3H]+, Rule of HR True", "279.97287": "Theoretical m/z 279.97268, Mass diff 0 (0.68 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1Cl)C=2C=CC=C(F)C2, Annotation [C13H8Cl2FNO-3H]+, Rule of HR True", "306.98392": "Theoretical m/z 306.98357, Mass diff 0 (1.14 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3Cl, Annotation [C14H7Cl2FN2O-H]+, Rule of HR True", "313.02911": "Theoretical m/z 313.02868, Mass diff 0 (1.37 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3, Annotation [C15H10ClFN4O-3H]+, Rule of HR True", "331.97888": "Theoretical m/z 331.978825, Mass diff 0 (0.16 ppm), SMILES O=C(C=1C=CC=C(F)C1)N(C2=CC=C(Cl)C=C2Cl)CNC=N, Annotation [C15H12Cl2FN3O-7H]+, Rule of HR True", "349.00613": "Theoretical m/z 349.005359, Mass diff 0.001 (2.21 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3Cl, Annotation [C15H9Cl2FN4O-H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Fluquinconazole", "retention_time": "7.093534", "precursor_mz": "376.0173", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[108.02471, 848273.0], [123.99523, 983397.0], [126.03514, 85852.0], [158.97679, 294325.0], [163.03033, 1264696.0], [181.04097, 120423.0], [195.05714, 105799.0], [243.01224, 134077.0], [244.01985, 783328.0], [251.97818, 94741.0], [272.01474, 3792436.0], [278.98978, 1325774.0], [279.97287, 100928.0], [287.02576, 171499.0], [306.98392, 7738432.0], [313.02911, 148350.0], [314.03632, 96754.0], [324.99539, 291864.0], [331.97888, 91552.0], [339.01056, 449848.0], [349.00613, 731296.0], [349.98984, 271485.0]]}, {"scannumber": "1408", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C16H13N3OF2", "inchikey": "JWUCHKBSVLQQCO-INIZCTEOSA-N", "inchi": "", "smiles": "Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"109.04492": "Theoretical m/z 109.044803, Mass diff 0 (1.07 ppm), SMILES FC=1C=CC=CC1C, Annotation [C7H7F-H]+, Rule of HR True", "113.03991": "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO", "123.02419": "Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC=1C=CC=CC1CO, Annotation [C7H7FO-3H]+, Rule of HR True", "137.03973": "Theoretical m/z 137.039728, Mass diff 0 (0.02 ppm), SMILES FC=1C=CC=CC1C(O)C, Annotation [C8H9FO-3H]+, Rule of HR True", "165.06996": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "194.05283": "Theoretical m/z 194.052629, Mass diff 0 (1.03 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-6H]+, Rule of HR False", "195.06081": "Theoretical m/z 195.060454, Mass diff 0 (1.82 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-5H]+, Rule of HR True", "215.0668": "Theoretical m/z 215.06669, Mass diff 0 (0.51 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2F)C, Annotation [C14H12F2-3H]+, Rule of HR True"}, "num_peaks": "11", "compound_name": "Flutriafol", "retention_time": "5.240544", "precursor_mz": "302.1111", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[109.04492, 5549990.0], [113.03991, 603136.0], [123.02199, 197823.0], [123.02419, 14667272.0], [123.03517, 2231147.0], [137.03973, 187845.0], [165.06996, 216662.0], [194.05283, 196543.0], [195.06081, 577107.0], [214.05884, 311976.0], [215.0668, 353163.0]]}, {"scannumber": "1202", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C11H8N2O", "inchikey": "UYJUZNLFJAWNEZ-UHFFFAOYSA-N", "inchi": "", "smiles": "c1coc(c1)c1nc2c([nH]1)cccc2", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "118.05279": "Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2]+, Rule of HR False", "119.06059": "Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2+H]+, Rule of HR True", "128.04956": "Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True", "129.04501": "Theoretical m/z 129.044717, Mass diff 0 (2.27 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-3H]+, Rule of HR True", "129.05762": "Theoretical m/z 129.057303, Mass diff 0 (2.46 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-2H]+, Rule of HR False", "130.06528": "Theoretical m/z 130.065128, Mass diff 0 (1.17 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-H]+, Rule of HR True", "131.06062": "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True", "143.06068": "Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True", "155.06064": "Theoretical m/z 155.060373, Mass diff 0 (1.72 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-3H]+, Rule of HR True", "156.06877": "Theoretical m/z 156.068198, Mass diff 0.001 (3.67 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-2H]+, Rule of HR False", "157.07619": "Theoretical m/z 157.076023, Mass diff 0 (1.06 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-H]+, Rule of HR True", "185.0714": "Theoretical m/z 185.070936, Mass diff 0 (2.51 ppm), SMILES N=1C=2C=CC=CC2NC1C=3OC=CC3, Annotation [C11H8N2O+H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Fuberidazole", "retention_time": "2.456748", "precursor_mz": "185.0715", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.0498, 2714348.0], [103.05439, 924742.0], [118.05279, 1356359.0], [119.06059, 1561269.0], [128.04956, 416024.0], [129.04501, 934098.0], [129.05762, 1711080.0], [130.06528, 5627980.0], [131.06062, 2006719.0], [142.05298, 1703655.0], [143.06068, 769483.0], [155.06064, 2222038.0], [156.06877, 35950644.0], [157.07619, 39653584.0], [185.0714, 6790632.0]]}, {"scannumber": "1619", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C15H18N3OCl", "inchikey": "UFNOUKDBUJZYDE-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03882": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00581": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"}, "num_peaks": "4", "compound_name": "Cyproconazole_1", "retention_time": "6.138374", "precursor_mz": "292.122", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 111896.0], [125.01532, 6537308.0], [138.99483, 329090.0], [139.00581, 166501.0]]}, {"scannumber": "1786", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C15H18N3OCl", "inchikey": "UFNOUKDBUJZYDE-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03882": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00581": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"}, "num_peaks": "4", "compound_name": "Cyproconazole_2", "retention_time": "6.36811", "precursor_mz": "292.1225", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 144933.0], [125.01532, 8553550.0], [138.99483, 403028.0], [139.00581, 198856.0]]}, {"scannumber": "2657", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C15H19N3OCl2", "inchikey": "URDNHJIVMYZFRT-UHFFFAOYSA-N", "inchi": "", "smiles": "Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"122.99965": "Theoretical m/z 122.999605, Mass diff 0 (0.37 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "158.97626": "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "172.9556": "Theoretical m/z 172.956095, Mass diff 0 (0 ppm), Formula C7H3Cl2O", "172.99223": "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True", "174.97104": "Theoretical m/z 174.971745, Mass diff 0 (0 ppm), Formula C7H5Cl2O", "186.97108": "Theoretical m/z 186.971745, Mass diff 0 (0 ppm), Formula C8H5Cl2O", "199.00793": "Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2"}, "num_peaks": "11", "compound_name": "Diclobutrazol", "retention_time": "6.830443", "precursor_mz": "328.0983", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[122.99965, 485826.0], [125.01532, 529574.0], [137.01562, 496542.0], [158.97626, 45675696.0], [164.03891, 599051.0], [172.9556, 1689517.0], [172.99223, 1044544.0], [174.97104, 486149.0], [186.97108, 498843.0], [190.96622, 746907.0], [199.00793, 579087.0]]}, {"scannumber": "4342", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C19H17N3O3Cl2", "inchikey": "BQYJATMQXGBDHF-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "139.00626": "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2", "141.01048": "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO", "153.07042": "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9", "181.06517": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "187.03149": "Theoretical m/z 187.031453, Mass diff -0.001 (0 ppm), Formula C12H8Cl", "215.02702": "Theoretical m/z 215.026368, Mass diff -0.001 (0 ppm), Formula C13H8ClO", "216.03418": "Theoretical m/z 216.03468, Mass diff 0 (0 ppm), Formula C10H12Cl2N", "223.00838": "Theoretical m/z 223.008131, Mass diff -0.001 (0 ppm), Formula C12H9Cl2", "251.0031": "Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)C)C=C1, Annotation [C13H10Cl2O-H]+, Rule of HR True", "264.98291": "Theoretical m/z 264.981775, Mass diff 0.001 (4.28 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)CO)C=C1, Annotation [C13H10Cl2O2-3H]+, Rule of HR True"}, "num_peaks": "13", "compound_name": "Difenoconazole", "retention_time": "7.351549", "precursor_mz": "406.0727", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[129.07021, 341601.0], [139.00626, 338485.0], [141.01048, 334473.0], [152.06247, 924840.0], [153.07042, 500230.0], [181.06517, 598188.0], [187.03149, 1315167.0], [188.03915, 3752594.0], [215.02702, 454036.0], [216.03418, 363614.0], [223.00838, 2665156.0], [251.0031, 32513990.0], [264.98291, 3756956.0]]}, {"scannumber": "3119", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C15H17N3OCl2", "inchikey": "FBOUIAKEJMZPQG-CQSZACIVSA-N", "inchi": "", "smiles": "Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"87.0807": "Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True", "110.0716": "Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=1C=NN(C1)C(=C)C, Annotation [C5H7N3+H]+, Rule of HR True", "123.00002": "Theoretical m/z 122.999605, Mass diff 0 (3.38 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "141.07028": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "143.08594": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "145.0649": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "148.08749": "Theoretical m/z 148.086923, Mass diff 0.001 (3.83 ppm), SMILES N=1C=NN(C1)C(=C)CC(C)C, Annotation [C8H13N3-3H]+, Rule of HR True", "153.07042": "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9", "158.97679": "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "165.01022": "Theoretical m/z 165.010717, Mass diff 0 (0 ppm), Formula C9H6ClO", "166.0183": "Theoretical m/z 166.01903, Mass diff 0 (0 ppm), Formula C6H10Cl2N", "169.10155": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", "170.97658": "Theoretical m/z 170.976276, Mass diff 0 (1.78 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2-H]+, Rule of HR True", "172.95621": "Theoretical m/z 172.956095, Mass diff -0.001 (0 ppm), Formula C7H3Cl2O", "172.96719": "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2", "172.99223": "Theoretical m/z 172.991926, Mass diff 0 (1.76 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2+H]+, Rule of HR True", "175.0313": "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl", "179.02609": "Theoretical m/z 179.026368, Mass diff 0 (0 ppm), Formula C10H8ClO", "180.03384": "Theoretical m/z 180.03468, Mass diff 0 (0 ppm), Formula C7H12Cl2N", "182.07175": "Theoretical m/z 182.071822, Mass diff 0 (0 ppm), Formula C11H8N3", "182.97643": "Theoretical m/z 182.976281, Mass diff 0 (0.81 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-3H]+, Rule of HR True", "184.99236": "Theoretical m/z 184.991932, Mass diff 0 (2.32 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-H]+, Rule of HR True", "185.98766": "Theoretical m/z 185.987186, Mass diff 0 (2.55 ppm), SMILES ClC1=CC=C(C=CN)C(Cl)=C1, Annotation [C8H7Cl2N-H]+, Rule of HR True", "189.0215": "Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2", "189.04662": "Theoretical m/z 189.047103, Mass diff 0 (0 ppm), Formula C12H10Cl", "190.02985": "Theoretical m/z 190.029289, Mass diff -0.001 (0 ppm), Formula C13H4NO", "191.02502": "Theoretical m/z 191.024538, Mass diff -0.001 (0 ppm), Formula C12H3N2O", "193.04185": "Theoretical m/z 193.042018, Mass diff 0 (0 ppm), Formula C11H10ClO", "196.99208": "Theoretical m/z 196.992481, Mass diff 0 (0 ppm), Formula C10H7Cl2", "203.03725": "Theoretical m/z 203.037601, Mass diff 0 (0 ppm), Formula C11H8ClN2", "203.06287": "Theoretical m/z 203.062209, Mass diff 0.001 (3.25 ppm), SMILES ClC=1C=CC=CC1C=CCC(C)(C)C, Annotation [C13H17Cl-5H]+, Rule of HR True", "205.01678": "Theoretical m/z 205.016865, Mass diff 0 (0 ppm), Formula C10H6ClN2O", "207.0574": "Theoretical m/z 207.057668, Mass diff 0 (0 ppm), Formula C12H12ClO", "216.03247": "Theoretical m/z 216.032297, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-3H]+, Rule of HR True", "217.0407": "Theoretical m/z 217.040122, Mass diff 0.001 (2.67 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-2H]+, Rule of HR False", "230.04839": "Theoretical m/z 230.0485, Mass diff 0 (0 ppm), Formula C12H9ClN3", "234.04297": "Theoretical m/z 234.042865, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)CO, Annotation [C11H10ClN3O-H]+, Rule of HR True", "240.0096": "Theoretical m/z 240.008985, Mass diff 0.001 (2.56 ppm), SMILES ClC1=CC=C(C=CN2N=CN=C2)C(Cl)=C1, Annotation [C10H7Cl2N3+H]+, Rule of HR True", "252.00932": "Theoretical m/z 252.008976, Mass diff 0 (1.37 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)C)C(Cl)=C1, Annotation [C11H9Cl2N3-H]+, Rule of HR True", "264.0097": "Theoretical m/z 264.009528, Mass diff -0.001 (0 ppm), Formula C12H8Cl2N3", "270.01987": "Theoretical m/z 270.019545, Mass diff 0 (1.21 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CO)C(Cl)=C1, Annotation [C11H9Cl2N3O+H]+, Rule of HR True", "278.02554": "Theoretical m/z 278.024621, Mass diff 0.001 (3.3 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CCC)C(Cl)=C1, Annotation [C13H13Cl2N3-3H]+, Rule of HR True"}, "num_peaks": "52", "compound_name": "Diniconazole", "retention_time": "6.999194", "precursor_mz": "326.0832", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[87.0807, 115189.0], [110.0716, 52760.0], [123.00002, 65949.0], [136.00755, 116731.0], [137.01562, 125799.0], [141.07028, 87788.0], [143.08594, 53581.0], [145.0649, 52799.0], [148.08749, 54447.0], [150.02344, 61653.0], [153.07042, 57255.0], [154.07816, 75541.0], [158.97679, 4013011.0], [162.0233, 223821.0], [164.03891, 43958.0], [165.01022, 141964.0], [166.0183, 79777.0], [169.10155, 324107.0], [170.97658, 348553.0], [172.95621, 929271.0], [172.96719, 160833.0], [172.99223, 196389.0], [175.0313, 83110.0], [176.03931, 389366.0], [179.02609, 125863.0], [180.03384, 98155.0], [182.07175, 55824.0], [182.97643, 126111.0], [184.99236, 46623.0], [185.98766, 43685.0], [189.0215, 81465.0], [189.04662, 463062.0], [190.02985, 105876.0], [191.02502, 124599.0], [193.04185, 237565.0], [196.99208, 133380.0], [203.03725, 47288.0], [203.06287, 40626.0], [204.07076, 337511.0], [205.01678, 42726.0], [207.0574, 131489.0], [209.9998, 62865.0], [216.03247, 187324.0], [217.0407, 287524.0], [224.01547, 69804.0], [230.04839, 54464.0], [234.04297, 67828.0], [240.0096, 86885.0], [252.00932, 126391.0], [264.0097, 43206.0], [270.01987, 48934.0], [278.02554, 102202.0]]}, {"scannumber": "3124", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C17H13N3OClF", "inchikey": "ZMYFCFLJBGAQRS-IAGOWNOFSA-N", "inchi": "", "smiles": "Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05464": "Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "101.03878": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "113.01572": "Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "113.04023": "Theoretical m/z 113.040268, Mass diff -0.001 (0 ppm), Formula C6H6FO", "119.04978": "Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O", "121.04521": "Theoretical m/z 121.044809, Mass diff 0 (3.32 ppm), SMILES FC1=CC=C(C=C1)CC, Annotation [C8H9F-3H]+, Rule of HR True", "123.02455": "Theoretical m/z 123.024072, Mass diff 0 (3.89 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True", "129.04501": "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True", "141.01048": "Theoretical m/z 141.010166, Mass diff 0 (2.23 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Epoxiconazole", "retention_time": "6.999194", "precursor_mz": "330.0806", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05464, 783917.0], [101.03878, 454726.0], [113.01572, 623551.0], [113.04023, 604178.0], [119.04978, 1591248.0], [121.04307, 362239.0], [121.04521, 27069946.0], [123.02455, 5942544.0], [123.03517, 2030362.0], [129.04501, 7068444.0], [138.99483, 468356.0], [141.01048, 1219612.0]]}, {"scannumber": "2581", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C14H15N3O2Cl2", "inchikey": "DWRKFAJEBUWTQM-UHFFFAOYSA-N", "inchi": "", "smiles": "CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"122.99965": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "125.01532": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "158.97626": "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "172.9556": "Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True", "172.99223": "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True", "174.97166": "Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True", "190.96622": "Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True", "199.00793": "Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2"}, "num_peaks": "10", "compound_name": "Etaconazole", "retention_time": "6.802904", "precursor_mz": "328.0626", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[122.99965, 480348.0], [125.01532, 599928.0], [137.01562, 455760.0], [158.97626, 39434140.0], [164.03891, 610435.0], [172.9556, 1469728.0], [172.99223, 970218.0], [174.97166, 597883.0], [190.96622, 527039.0], [199.00793, 567443.0]]}, {"scannumber": "1043", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C11H19N3O", "inchikey": "BBXXLROWFHWFQY-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCCc1c(O)nc(=NCC)[nH]c1C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"93.07027": "Theoretical m/z 93.069877, Mass diff 0 (4.23 ppm), SMILES C=C(C)CCCC, Annotation [C7H14-5H]+, Rule of HR True", "95.06072": "Theoretical m/z 95.060375, Mass diff 0 (3.63 ppm), SMILES N1=CC=C(NC1)C, Annotation [C5H8N2-H]+, Rule of HR True", "95.08585": "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True", "96.0446": "Theoretical m/z 96.044389, Mass diff 0 (2.2 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-3H]+, Rule of HR True", "97.03999": "Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True", "98.06031": "Theoretical m/z 98.060039, Mass diff 0 (2.76 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-H]+, Rule of HR True", "105.07019": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.07314": "Theoretical m/z 107.072949, Mass diff 0 (1.79 ppm), SMILES N=CC(=C)CCCC, Annotation [C7H13N-4H]+, Rule of HR False", "109.0761": "Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True", "110.06044": "Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES N=C(O)C(=CC)CC, Annotation [C6H11NO-3H]+, Rule of HR True", "110.0716": "Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=C1N=CC=C(N1)C, Annotation [C5H7N3+H]+, Rule of HR True", "110.09671": "Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True", "112.11221": "Theoretical m/z 112.112072, Mass diff 0 (1.23 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-H]+, Rule of HR True", "114.06642": "Theoretical m/z 114.066188, Mass diff 0 (2.03 ppm), SMILES OC=NC(=NCC)N, Annotation [C4H9N3O-H]+, Rule of HR True", "120.081": "Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True", "122.07138": "Theoretical m/z 122.07127, Mass diff 0 (0.9 ppm), SMILES N1=CC=C(NC1=NC)C, Annotation [C6H9N3-H]+, Rule of HR True", "122.09672": "Theoretical m/z 122.096422, Mass diff 0 (2.44 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True", "123.05569": "Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=NCNC(=C1C)C, Annotation [C6H10N2O-3H]+, Rule of HR True", "138.06627": "Theoretical m/z 138.066181, Mass diff 0 (0.65 ppm), SMILES OC1=NC(=NC)NC(=C1)C, Annotation [C6H9N3O-H]+, Rule of HR True", "140.10709": "Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True", "150.10286": "Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N=C1N=CC(=CN1)CCCC, Annotation [C8H13N3-H]+, Rule of HR True", "152.08211": "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True", "165.10242": "Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES N=CN=C(O)C(=CC)CCCC, Annotation [C9H16N2O-3H]+, Rule of HR True", "166.09755": "Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES N=C1N=C(O)C(=CN1)CCCC, Annotation [C8H13N3O-H]+, Rule of HR True", "182.12912": "Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True", "193.13402": "Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True", "210.15997": "Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True"}, "num_peaks": "32", "compound_name": "Ethirimol", "retention_time": "2.246086", "precursor_mz": "210.1608", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[93.07027, 325229.0], [95.06072, 869968.0], [95.08585, 891568.0], [96.0446, 781962.0], [97.03999, 1008744.0], [98.06031, 16588468.0], [105.07019, 215544.0], [107.07314, 1858556.0], [109.0761, 345145.0], [110.06044, 242964.0], [110.0716, 341679.0], [110.09671, 170712.0], [111.07922, 353713.0], [112.11221, 261603.0], [114.06642, 269861.0], [120.081, 391118.0], [122.07138, 761007.0], [122.08405, 230087.0], [122.09672, 693029.0], [123.05569, 456004.0], [124.06344, 347297.0], [138.06627, 3057256.0], [139.07446, 2046408.0], [140.10709, 14705233.0], [150.10286, 1256237.0], [152.08211, 570565.0], [165.10242, 2897067.0], [166.09755, 407251.0], [167.10577, 1091732.0], [182.12912, 2661313.0], [193.13402, 1554662.0], [210.15997, 2414378.0]]}, {"scannumber": "2543", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C14H17N3OCl2", "inchikey": "STMIIPIFODONDC-AWEZNQCLSA-N", "inchi": "", "smiles": "CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"115.05463": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "123.00002": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "125.0157": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "129.01041": "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO", "139.00626": "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2", "146.97656": "Theoretical m/z 146.976286, Mass diff 0 (1.87 ppm), SMILES ClC1=CC=CC(Cl)=C1, Annotation [C6H4Cl2+H]+, Rule of HR True", "149.01559": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "153.01047": "Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO", "158.97679": "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "170.97658": "Theoretical m/z 170.976281, Mass diff 0 (1.75 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-3H]+, Rule of HR True", "172.99223": "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True", "174.97166": "Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True", "184.99236": "Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True", "188.98734": "Theoretical m/z 188.98685, Mass diff 0 (2.59 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-H]+, Rule of HR True"}, "num_peaks": "16", "compound_name": "Hexaconazole", "retention_time": "6.793731", "precursor_mz": "314.0833", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[115.05463, 149487.0], [123.00002, 104704.0], [125.0157, 1580755.0], [129.01041, 156034.0], [136.00755, 162737.0], [139.00626, 458884.0], [146.97656, 554008.0], [149.01559, 424582.0], [150.02344, 1003022.0], [153.01047, 351412.0], [158.97679, 7629371.0], [170.97658, 545468.0], [172.99223, 112377.0], [174.97166, 740773.0], [184.99236, 690533.0], [188.98734, 151249.0]]}, {"scannumber": "3476", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C18H24N3OCl", "inchikey": "QTYCMDBMOLSEAM-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "95.08585": "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCC(C)C, Annotation [C7H16-5H]+, Rule of HR True", "109.10148": "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC(C)C1CCCC1, Annotation [C8H16-3H]+, Rule of HR True", "115.05463": "Theoretical m/z 115.054229, Mass diff 0 (3.49 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True", "116.06245": "Theoretical m/z 116.062054, Mass diff 0 (3.41 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "128.06239": "Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False", "139.03134": "Theoretical m/z 139.030903, Mass diff 0 (3.15 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True", "149.01559": "Theoretical m/z 149.015258, Mass diff 0 (2.23 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-5H]+, Rule of HR True", "151.03107": "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True", "155.06064": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "163.0309": "Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True", "165.04663": "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True", "177.04655": "Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CCCCC, Annotation [C11H15Cl-5H]+, Rule of HR True", "191.06258": "Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)CC2CCCC2, Annotation [C12H15Cl-3H]+, Rule of HR True"}, "num_peaks": "18", "compound_name": "Ipconazole", "retention_time": "7.112235", "precursor_mz": "334.1694", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 79221.0], [95.08585, 152078.0], [109.10148, 351087.0], [115.05463, 110112.0], [116.06245, 125067.0], [125.01532, 7756546.0], [128.06239, 168573.0], [130.078, 83461.0], [139.03134, 219182.0], [142.07797, 176298.0], [149.01559, 120448.0], [151.03107, 544953.0], [155.06064, 99629.0], [156.09335, 164234.0], [163.0309, 672001.0], [165.04663, 173374.0], [177.04655, 269267.0], [191.06258, 291856.0]]}, {"scannumber": "3161", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C17H22N3OCl", "inchikey": "XWPZUHJBOLQNMN-UHFFFAOYSA-N", "inchi": "", "smiles": "OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"95.08585": "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES CC1(C)CCCC1, Annotation [C7H14-3H]+, Rule of HR True", "107.08563": "Theoretical m/z 107.085525, Mass diff 0 (0.98 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-5H]+, Rule of HR True", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "128.06239": "Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False", "139.0309": "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True", "141.07028": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "151.03107": "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True", "163.0309": "Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True", "165.04663": "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True", "177.04655": "Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC(C)CC, Annotation [C11H15Cl-5H]+, Rule of HR True", "191.06258": "Theoretical m/z 191.062209, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CCCCCC, Annotation [C12H17Cl-5H]+, Rule of HR True"}, "num_peaks": "13", "compound_name": "Metconazole", "retention_time": "7.017605", "precursor_mz": "320.1538", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[95.08585, 468079.0], [107.08563, 155599.0], [125.01532, 7873925.0], [128.06239, 109318.0], [139.0309, 414801.0], [141.07028, 83342.0], [142.07797, 413140.0], [151.03107, 437268.0], [156.09335, 90865.0], [163.0309, 398692.0], [165.04663, 82686.0], [177.04655, 645875.0], [191.06258, 194319.0]]}, {"scannumber": "1883", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C17H12N2OClF", "inchikey": "SAPGTCDSBGMXCD-KRWDZBQOSA-N", "inchi": "", "smiles": "Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"113.03991": "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO", "123.02419": "Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True", "123.03554": "Theoretical m/z 123.035851, Mass diff 0 (0 ppm), Formula C6H4FN2", "128.04956": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", "129.01041": "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO", "133.0451": "Theoretical m/z 133.044809, Mass diff 0 (2.19 ppm), SMILES FC1=CC=C(C=C1)CC=C, Annotation [C9H9F-3H]+, Rule of HR True", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00581": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "140.02657": "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN", "146.06032": "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO", "148.05606": "Theoretical m/z 148.055703, Mass diff 0 (2.41 ppm), SMILES FC1=CC=C(C=C1)CCC=N, Annotation [C9H10FN-3H]+, Rule of HR True", "149.01559": "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True", "155.06064": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "156.06824": "Theoretical m/z 156.068748, Mass diff 0 (0 ppm), Formula C10H8N2", "157.07619": "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2", "164.0265": "Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True", "175.06673": "Theoretical m/z 175.066598, Mass diff 0 (0.75 ppm), SMILES FC1=CC=C(C=C1)CCC=NC=N, Annotation [C10H11FN2-3H]+, Rule of HR True", "176.05058": "Theoretical m/z 176.050622, Mass diff 0 (0.24 ppm), SMILES FC1=CC=C(C=C1)C(O)C(=C)C=N, Annotation [C10H10FNO-3H]+, Rule of HR True", "177.06996": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "183.0555": "Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True", "183.06081": "Theoretical m/z 183.060449, Mass diff 0 (1.97 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2, Annotation [C13H11F-3H]+, Rule of HR True", "197.07671": "Theoretical m/z 197.076104, Mass diff 0.001 (3.07 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)C, Annotation [C14H13F-3H]+, Rule of HR True", "203.0621": "Theoretical m/z 203.061512, Mass diff 0.001 (2.9 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=NC=NC2, Annotation [C11H9FN2O-H]+, Rule of HR True", "204.08092": "Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N", "205.06487": "Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O", "207.06059": "Theoretical m/z 207.060454, Mass diff 0 (0.65 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-5H]+, Rule of HR True", "209.07669": "Theoretical m/z 209.076104, Mass diff 0.001 (2.8 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-3H]+, Rule of HR True", "217.0218": "Theoretical m/z 217.021478, Mass diff 0 (1.48 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-3H]+, Rule of HR True", "219.03754": "Theoretical m/z 219.037128, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-H]+, Rule of HR True", "222.07198": "Theoretical m/z 222.071349, Mass diff 0.001 (2.84 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-5H]+, Rule of HR True", "223.03162": "Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True", "224.08748": "Theoretical m/z 224.086999, Mass diff 0 (2.15 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-3H]+, Rule of HR True", "225.07111": "Theoretical m/z 225.071023, Mass diff 0 (0.39 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13FO-3H]+, Rule of HR True", "231.03761": "Theoretical m/z 231.037134, Mass diff 0 (2.06 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)C, Annotation [C14H12ClF-3H]+, Rule of HR True", "232.07594": "Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO", "234.07179": "Theoretical m/z 234.071349, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FN-5H]+, Rule of HR True", "235.032": "Theoretical m/z 235.032047, Mass diff 0 (0.2 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10ClFO-H]+, Rule of HR True", "235.05521": "Theoretical m/z 235.055918, Mass diff 0 (0 ppm), Formula C16H8FO", "236.06332": "Theoretical m/z 236.063188, Mass diff 0 (0.56 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15FO-6H]+, Rule of HR False", "243.03766": "Theoretical m/z 243.037134, Mass diff 0.001 (2.17 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12ClF-3H]+, Rule of HR True", "250.06654": "Theoretical m/z 250.066268, Mass diff 0 (1.09 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-5H]+, Rule of HR True", "251.07462": "Theoretical m/z 251.074093, Mass diff 0.001 (2.1 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-4H]+, Rule of HR False", "251.0981": "Theoretical m/z 251.097909, Mass diff 0 (0.76 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15FN2-3H]+, Rule of HR True", "252.08234": "Theoretical m/z 252.081918, Mass diff 0 (1.67 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-3H]+, Rule of HR True", "260.06421": "Theoretical m/z 260.063678, Mass diff 0.001 (2.04 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13ClFN-H]+, Rule of HR True", "261.08243": "Theoretical m/z 261.082239, Mass diff 0 (0.73 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-3H]+, Rule of HR True", "263.09796": "Theoretical m/z 263.097889, Mass diff 0 (0.27 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-H]+, Rule of HR True", "270.04846": "Theoretical m/z 270.048028, Mass diff 0 (1.6 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2Cl, Annotation [C16H13ClFN-3H]+, Rule of HR True"}, "num_peaks": "59", "compound_name": "Nuarimol", "retention_time": "6.452959", "precursor_mz": "315.0705", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[113.03991, 15277.0], [123.02419, 689099.0], [123.03554, 68936.0], [128.04956, 14564.0], [129.01041, 14843.0], [133.0451, 22041.0], [138.99483, 1332636.0], [139.00581, 94456.0], [140.02657, 19300.0], [146.06032, 14189.0], [148.05606, 39683.0], [149.01559, 14981.0], [155.06064, 19858.0], [156.06824, 55221.0], [157.07619, 36997.0], [164.0265, 18608.0], [175.06673, 21221.0], [176.05058, 19072.0], [177.06996, 49682.0], [183.0555, 30209.0], [183.06081, 88118.0], [184.06332, 19768.0], [184.06868, 59202.0], [196.06854, 97299.0], [197.07671, 61139.0], [203.0621, 35166.0], [204.06998, 19803.0], [204.08092, 49291.0], [205.06487, 29754.0], [207.06059, 882384.0], [208.0686, 634275.0], [209.07669, 25592.0], [217.0218, 165488.0], [219.03754, 41019.0], [222.07198, 384808.0], [223.03162, 30017.0], [223.0799, 43854.0], [224.08748, 416242.0], [225.07111, 247098.0], [225.09467, 22048.0], [231.03761, 14704.0], [232.07594, 99246.0], [234.07179, 197210.0], [235.032, 192527.0], [235.05521, 28642.0], [235.07939, 264307.0], [236.06332, 486776.0], [242.08463, 14147.0], [243.03766, 1030291.0], [250.06654, 105369.0], [251.07462, 143926.0], [251.0981, 73184.0], [252.08234, 1413294.0], [260.06421, 35847.0], [261.08243, 111553.0], [262.0907, 121243.0], [263.09796, 32958.0], [269.04013, 16405.0], [270.04846, 16960.0]]}, {"scannumber": "1764", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C15H20N3OCl", "inchikey": "RMOGWMIKYWRTKW-UONOGXRCSA-N", "inchi": "", "smiles": "OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"87.0807": "Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True", "89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "95.04928": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "102.04659": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05439": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "113.0154": "Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "115.0543": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06211": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "137.01562": "Theoretical m/z 137.015252, Mass diff 0 (2.68 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-3H]+, Rule of HR True", "139.0309": "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True", "141.01048": "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO", "151.03107": "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True", "165.04663": "Theoretical m/z 165.047103, Mass diff 0 (0 ppm), Formula C10H10Cl"}, "num_peaks": "22", "compound_name": "Paclobutrazol", "retention_time": "6.358851", "precursor_mz": "294.1362", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[87.0807, 394679.0], [89.03882, 144548.0], [91.05441, 100589.0], [95.04928, 72012.0], [102.04659, 60868.0], [103.05439, 512214.0], [113.0154, 191248.0], [115.0543, 61507.0], [116.06211, 61856.0], [125.01532, 6037114.0], [126.01882, 85997.0], [127.01254, 4019573.0], [129.07021, 226797.0], [130.078, 602958.0], [137.01562, 331896.0], [139.0309, 780894.0], [140.99162, 137268.0], [141.00285, 65567.0], [141.01048, 108664.0], [151.03107, 202825.0], [165.04663, 986782.0], [173.50876, 86407.0]]}, {"scannumber": "2459", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C13H15N3Cl2", "inchikey": "WKBPZYKAUNRMKP-JTQLQIEISA-N", "inchi": "", "smiles": "CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"102.04659": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "122.99965": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "158.97626": "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "172.99223": "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Penconazole", "retention_time": "6.747501", "precursor_mz": "284.0724", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[102.04659, 746383.0], [122.99965, 1405085.0], [137.01562, 2859486.0], [158.97626, 62049868.0], [172.99223, 3885430.0]]}, {"scannumber": "3131", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C15H17N3O2Cl2", "inchikey": "STJLVHWMYQXCPB-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"122.99965": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "158.97626": "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "172.9556": "Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True", "186.97108": "Theoretical m/z 186.9712, Mass diff 0 (0.64 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-3H]+, Rule of HR True", "190.96622": "Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Propiconazole", "retention_time": "6.999194", "precursor_mz": "342.0777", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[122.99965, 303053.0], [158.97626, 24240670.0], [172.9556, 1323126.0], [186.97108, 391981.0], [190.96622, 431621.0]]}, {"scannumber": "2993", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C16H22N3OCl", "inchikey": "PXMNMQRDXWABCY-INIZCTEOSA-N", "inchi": "", "smiles": "Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True", "115.0543": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06211": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "133.06488": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "139.0309": "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True", "143.06068": "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2", "144.09352": "Theoretical m/z 144.0939, Mass diff 0 (0 ppm), Formula C11H12", "151.03107": "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True", "165.04663": "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True", "179.0621": "Theoretical m/z 179.062753, Mass diff 0 (0 ppm), Formula C11H12Cl"}, "num_peaks": "15", "compound_name": "Tebuconazole", "retention_time": "6.933391", "precursor_mz": "308.1532", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 78455.0], [103.05439, 150981.0], [115.0543, 806550.0], [116.06211, 1104744.0], [125.01532, 7312966.0], [129.07021, 192428.0], [130.078, 394675.0], [133.06488, 89665.0], [137.01562, 81241.0], [139.0309, 552019.0], [143.06068, 143813.0], [144.09352, 109186.0], [151.03107, 2225088.0], [165.04663, 474739.0], [179.0621, 93619.0]]}, {"scannumber": "1845", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C13H11N3OCl2F4", "inchikey": "LQDARGUHUSPFNL-QMMMGPOBSA-N", "inchi": "", "smiles": "Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"115.05463": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "149.01559": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "150.02344": "Theoretical m/z 150.023428, Mass diff -0.001 (0 ppm), Formula C4H6ClFN3", "158.97679": "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "176.96693": "Theoretical m/z 176.967409, Mass diff 0 (0 ppm), Formula C7H4Cl2F", "184.99236": "Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True"}, "num_peaks": "6", "compound_name": "Tetraconazole", "retention_time": "6.434036", "precursor_mz": "372.0302", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[115.05463, 210733.0], [149.01559, 493803.0], [150.02344, 1143618.0], [158.97679, 15780315.0], [176.96693, 301907.0], [184.99236, 249943.0]]}, {"scannumber": "2640", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C15H15N3OClF3", "inchikey": "HSMVPDGQOIQYSR-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"278.05542": "Theoretical m/z 278.055408, Mass diff 0 (0.04 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=CCOCCC, Annotation [C12H13ClF3NO-H]+, Rule of HR True", "346.09351": "Theoretical m/z 346.092848, Mass diff 0.001 (1.91 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=C(N2C=NC=C2)COCCC, Annotation [C15H15ClF3N3O+H]+, Rule of HR True"}, "num_peaks": "2", "compound_name": "Triflumizole", "retention_time": "6.821252", "precursor_mz": "346.094", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[278.05542, 29552484.0], [346.09351, 955540.0]]}, {"scannumber": "2549", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C17H20N3OCl", "inchikey": "PPDBOQMNKNNODG-QGZVFWFLSA-N", "inchi": "", "smiles": "OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "91.05464": "Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "95.04953": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "95.08585": "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCC(C)(C)CC, Annotation [C7H16-5H]+, Rule of HR True", "105.04505": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "105.07019": "Theoretical m/z 105.069876, Mass diff 0 (2.99 ppm), SMILES C=CC=1C=CC=CC1, Annotation [C8H8+H]+, Rule of HR True", "109.06509": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "109.10148": "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-3H]+, Rule of HR True", "113.01572": "Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "115.05463": "Theoretical m/z 115.054223, Mass diff 0 (3.53 ppm), SMILES C=1C=CC(=CC1)C=CC, Annotation [C9H10-3H]+, Rule of HR True", "123.0806": "Theoretical m/z 123.080438, Mass diff 0 (1.32 ppm), SMILES OC1C(=C)CCC1(C)C, Annotation [C8H14O-3H]+, Rule of HR True", "124.08866": "Theoretical m/z 124.088268, Mass diff 0 (3.16 ppm), SMILES OC1(C)CCCC1(C)C, Annotation [C8H16O-4H]+, Rule of HR False", "125.0157": "Theoretical m/z 125.015255, Mass diff 0 (3.56 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "128.06239": "Theoretical m/z 128.062054, Mass diff 0 (2.62 ppm), SMILES C=1C=CC(=CC1)C=CCC, Annotation [C10H12-4H]+, Rule of HR False", "138.99483": "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO", "139.03134": "Theoretical m/z 139.030897, Mass diff 0 (3.19 ppm), SMILES ClC1=CC=C(C=C)C=C1, Annotation [C8H7Cl+H]+, Rule of HR True", "141.01048": "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO", "141.07028": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.0649": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "149.01559": "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-3H]+, Rule of HR True", "151.03107": "Theoretical m/z 151.030903, Mass diff 0 (1.11 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-H]+, Rule of HR True", "153.06992": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.06064": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "155.07307": "Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N", "155.08603": "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11", "162.97058": "Theoretical m/z 162.969915, Mass diff -0.001 (0 ppm), Formula C7ClN2O", "163.0309": "Theoretical m/z 163.030908, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-3H]+, Rule of HR True", "165.04663": "Theoretical m/z 165.046558, Mass diff 0 (0.44 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-H]+, Rule of HR True", "165.06996": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.08606": "Theoretical m/z 167.086075, Mass diff -0.001 (0 ppm), Formula C13H11", "174.97041": "Theoretical m/z 174.969915, Mass diff -0.001 (0 ppm), Formula C8ClN2O", "175.0313": "Theoretical m/z 175.030898, Mass diff 0 (2.3 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-5H]+, Rule of HR True", "177.04655": "Theoretical m/z 177.046548, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-3H]+, Rule of HR True", "181.10179": "Theoretical m/z 181.10118, Mass diff 0.001 (3.37 ppm), SMILES C=1C=CC(=CC1)C=C2CCC(C)(C)C2, Annotation [C14H18-5H]+, Rule of HR True", "189.04662": "Theoretical m/z 189.046554, Mass diff 0 (0.35 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-5H]+, Rule of HR True", "190.04179": "Theoretical m/z 190.041808, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CCN, Annotation [C11H14ClN-5H]+, Rule of HR True", "191.06258": "Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-3H]+, Rule of HR True"}, "num_peaks": "59", "compound_name": "Triticonazole", "retention_time": "6.793731", "precursor_mz": "318.1369", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 57349.0], [91.05464, 43853.0], [95.04953, 68354.0], [95.08585, 78735.0], [105.04505, 52373.0], [105.07019, 44975.0], [109.06509, 75668.0], [109.10148, 51915.0], [113.01572, 53023.0], [115.05463, 68376.0], [123.0806, 45319.0], [124.08866, 67815.0], [125.0157, 4347652.0], [127.01254, 310325.0], [128.06239, 303332.0], [130.078, 46406.0], [138.99483, 44710.0], [139.03134, 105057.0], [141.0033, 76537.0], [141.01048, 71845.0], [141.07028, 162099.0], [142.07797, 64263.0], [145.0649, 84426.0], [149.01559, 164192.0], [150.97079, 108504.0], [151.01263, 78052.0], [151.03107, 81877.0], [152.0202, 168874.0], [152.06247, 59642.0], [153.06992, 138585.0], [154.07816, 168480.0], [155.00728, 52088.0], [155.06064, 174636.0], [155.07307, 63253.0], [155.08603, 105852.0], [156.09389, 497246.0], [160.97346, 52002.0], [161.97681, 59631.0], [162.0233, 93274.0], [162.97058, 1449389.0], [163.0309, 743940.0], [165.04663, 51233.0], [165.06996, 567265.0], [166.07343, 191274.0], [167.0768, 126513.0], [167.08606, 45824.0], [174.97041, 93433.0], [175.0313, 553302.0], [176.03931, 76155.0], [177.04655, 73758.0], [178.96568, 128779.0], [181.10179, 157033.0], [185.07611, 76498.0], [188.98663, 142622.0], [189.04662, 686868.0], [189.05568, 66741.0], [190.04179, 48399.0], [191.06258, 581232.0], [196.12456, 74697.0]]}, {"scannumber": "3229", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C43H69NO10", "inchikey": "KWVYSEWJJXXTEZ-GDMNSMANSA-N", "inchi": "", "smiles": "CCOC1C(OC)C(OC2CC3C(C2)C(=CC2C3C=C3C2CC(=O)OC(CC)CCCC(C(C3=O)C)OC2CCC(C(O2)C)N(C)C)C)OC(C1OC)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.06505": "Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True", "87.04429": "Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True", "95.04928": "Theoretical m/z 95.049144, Mass diff 0 (1.43 ppm), SMILES O=CC1=CCCC1, Annotation [C6H8O-H]+, Rule of HR True", "97.06514": "Theoretical m/z 97.064788, Mass diff 0 (3.63 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True", "98.09655": "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True", "99.04415": "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True", "99.08067": "Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True", "101.06004": "Theoretical m/z 101.059709, Mass diff 0 (3.28 ppm), SMILES O(C)CCOCC, Annotation [C5H12O2-3H]+, Rule of HR True", "111.04435": "Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True", "115.0755": "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True", "124.11241": "Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N", "125.05997": "Theoretical m/z 125.059703, Mass diff 0 (2.13 ppm), SMILES O=C(O)CC1C=CCC1, Annotation [C7H10O2-H]+, Rule of HR True", "127.07556": "Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True", "142.12299": "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True", "157.08623": "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True", "160.13321": "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True", "169.10155": "Theoretical m/z 169.10118, Mass diff 0 (2.19 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1, Annotation [C13H18-5H]+, Rule of HR True", "183.11732": "Theoretical m/z 183.11682, Mass diff 0 (2.73 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C14H20-5H]+, Rule of HR True", "211.11166": "Theoretical m/z 211.111739, Mass diff 0 (0.38 ppm), SMILES O=CC1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C15H20O-5H]+, Rule of HR True", "213.09132": "Theoretical m/z 213.091003, Mass diff 0 (1.49 ppm), SMILES O=CC1=CC2C(C=C(C)C3CC(O)CC23)C1, Annotation [C14H18O2-5H]+, Rule of HR True"}, "num_peaks": "21", "compound_name": "Spinetoram L", "retention_time": "6.970665", "precursor_mz": "760.5021", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.06505, 76410.0], [87.04429, 159491.0], [95.04928, 101292.0], [97.06514, 990457.0], [98.09655, 3217928.0], [99.04415, 293676.0], [99.08067, 604833.0], [101.06004, 88798.0], [111.04435, 94328.0], [115.0755, 369305.0], [124.11241, 164399.0], [125.05997, 306356.0], [127.07556, 185334.0], [142.12299, 6861919.0], [157.08623, 113064.0], [160.13321, 150610.0], [169.10155, 133452.0], [173.50752, 93996.0], [183.11732, 117521.0], [211.11166, 121662.0], [213.09132, 89441.0]]}, {"scannumber": "3373", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C49H75NO13", "inchikey": "GCKZANITAMOIAR-XWVCPFKXSA-N", "inchi": "", "smiles": "CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"95.04928": "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1CC=CC(C)C1, Annotation [C6H10O-3H]+, Rule of HR True", "98.06031": "Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO", "108.08107": "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N", "109.10148": "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES C=CCCC(C)CC, Annotation [C8H16-3H]+, Rule of HR True", "114.0916": "Theoretical m/z 114.09134, Mass diff 0 (2.28 ppm), SMILES O(C)CC(NC)CC, Annotation [C6H15NO-3H]+, Rule of HR True", "119.08569": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "123.11689": "Theoretical m/z 123.11683, Mass diff 0 (0.49 ppm), SMILES C=CC(C)CC(C)CC, Annotation [C9H18-3H]+, Rule of HR True", "126.09174": "Theoretical m/z 126.091889, Mass diff 0 (0 ppm), Formula C7H12NO", "140.10709": "Theoretical m/z 140.107539, Mass diff 0 (0 ppm), Formula C8H14NO", "158.11794": "Theoretical m/z 158.117557, Mass diff 0 (2.42 ppm), SMILES O(C)C1CCOC(C)C1NC, Annotation [C8H17NO2-H]+, Rule of HR True"}, "num_peaks": "11", "compound_name": "Emamectin benzoate", "retention_time": "6.999389", "precursor_mz": "886.5328", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[95.04928, 292923.0], [98.06031, 268499.0], [108.08107, 688810.0], [109.10148, 229513.0], [114.0916, 233366.0], [119.08569, 201386.0], [123.11689, 375128.0], [126.09174, 1876739.0], [140.10709, 213152.0], [158.11794, 18414448.0], [173.50876, 230972.0]]}, {"scannumber": "1283", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C20H33NO", "inchikey": "RYAUSSKQMZRMAI-ALOPSCKCSA-N", "inchi": "", "smiles": "CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "98.09655": "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(CCC)CCC, Annotation [C6H15N-3H]+, Rule of HR True", "102.09142": "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OC(C)CN(C)C, Annotation [C5H13NO-H]+, Rule of HR True", "105.0699": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08563": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "116.10709": "Theoretical m/z 116.106993, Mass diff 0 (0.84 ppm), SMILES O1CCN(C)CC1C, Annotation [C6H13NO+H]+, Rule of HR True", "117.06997": "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-3H]+, Rule of HR True", "119.08569": "Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-H]+, Rule of HR True", "130.1226": "Theoretical m/z 130.122633, Mass diff 0 (0.25 ppm), SMILES O1C(C)CN(C)CC1C, Annotation [C7H15NO+H]+, Rule of HR True", "132.09351": "Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False", "145.10147": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "147.11678": "Theoretical m/z 147.116825, Mass diff 0 (0.3 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True", "161.13254": "Theoretical m/z 161.13248, Mass diff 0 (0.37 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True", "304.26379": "Theoretical m/z 304.263502, Mass diff 0 (0.95 ppm), SMILES O1C(C)CN(CC1C)CC(C)CC2=CC=C(C=C2)C(C)(C)C, Annotation [C20H33NO+H]+, Rule of HR True"}, "num_peaks": "14", "compound_name": "Fenpropimorph", "retention_time": "4.613603", "precursor_mz": "304.2642", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 1025363.0], [98.09655, 5764430.0], [102.09142, 427096.0], [105.0699, 3838997.0], [107.08563, 608609.0], [116.10709, 2962134.0], [117.06997, 1187727.0], [119.08569, 5923314.0], [130.1226, 4460902.0], [132.09351, 5501752.0], [145.10147, 350602.0], [147.11678, 29169826.0], [161.13254, 881881.0], [304.26379, 2555976.0]]}, {"scannumber": "4501", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C21H24O4Cl2", "inchikey": "DTDSAWVUFPGDMX-UHFFFAOYSA-N", "inchi": "", "smiles": "CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"313.03952": "Theoretical m/z 313.039289, Mass diff 0 (0.74 ppm), SMILES O=C1OC2(C(O)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C15H14Cl2O3+H]+, Rule of HR True", "411.11246": "Theoretical m/z 411.11244, Mass diff 0 (0.05 ppm), SMILES O=C1OC2(C(OC(=O)C(C)(C)CC)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C21H24Cl2O4+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Spirodiclofen", "retention_time": "7.279784", "precursor_mz": "411.1127", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[313.03357, 548684.0], [313.03952, 12618725.0], [411.11246, 2380661.0]]}, {"scannumber": "2899", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C41H65NO10", "inchikey": "SRJQTHAZUNRMPR-SFGMUSMWSA-N", "inchi": "", "smiles": "CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=CC1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.06505": "Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True", "95.08585": "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCCCC, Annotation [C7H16-5H]+, Rule of HR True", "97.06514": "Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-3H]+, Rule of HR True", "98.09655": "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True", "99.04415": "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True", "99.08067": "Theoretical m/z 99.08044, Mass diff 0 (2.32 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-H]+, Rule of HR True", "101.05976": "Theoretical m/z 101.059703, Mass diff 0 (0.56 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-H]+, Rule of HR True", "113.05991": "Theoretical m/z 113.059709, Mass diff 0 (1.78 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-3H]+, Rule of HR True", "115.0755": "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-H]+, Rule of HR True", "124.11241": "Theoretical m/z 124.112075, Mass diff 0 (2.7 ppm), SMILES N(C)(C)C(CC)CCC, Annotation [C8H19N-5H]+, Rule of HR True", "125.05997": "Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES O(C)C1OC(C)CCC1, Annotation [C7H14O2-5H]+, Rule of HR True", "129.09106": "Theoretical m/z 129.091007, Mass diff 0 (0.41 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-H]+, Rule of HR True", "142.12299": "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True", "145.08598": "Theoretical m/z 145.085926, Mass diff 0 (0.37 ppm), SMILES O=CC(C)COCOCC, Annotation [C7H14O3-H]+, Rule of HR True", "155.08551": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "157.08623": "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O=COC(CC)CCCCO, Annotation [C8H16O3-3H]+, Rule of HR True", "160.13321": "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True", "169.10155": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", "183.08075": "Theoretical m/z 183.080449, Mass diff 0 (1.64 ppm), SMILES O=C(C1=CC2CC(C=CC2C1)C)CC, Annotation [C13H18O-7H]+, Rule of HR True", "197.09599": "Theoretical m/z 197.096089, Mass diff 0 (0.5 ppm), SMILES O=C(C1=CC2C(C=CC(C)C2C)C1)CC, Annotation [C14H20O-7H]+, Rule of HR True", "199.07574": "Theoretical m/z 199.075905, Mass diff 0 (0 ppm), Formula C13H11O2", "201.0916": "Theoretical m/z 201.091008, Mass diff 0.001 (2.94 ppm), SMILES O=C(OC(C)CC)CC1C=CCC1C=C, Annotation [C13H20O2-7H]+, Rule of HR True", "225.09103": "Theoretical m/z 225.091008, Mass diff 0 (0.1 ppm), SMILES O=CCC1C(=CC2CC(C=CC21)C)C(=O)CC, Annotation [C15H20O2-7H]+, Rule of HR True"}, "num_peaks": "24", "compound_name": "Spinosad", "retention_time": "6.884336", "precursor_mz": "732.4695", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.06505, 290872.0], [95.08585, 281431.0], [97.06514, 4107321.0], [98.09655, 11811636.0], [99.04415, 1980639.0], [99.08067, 1702591.0], [101.05976, 1777858.0], [113.05991, 355791.0], [115.0755, 428942.0], [124.11241, 549097.0], [125.05997, 1372437.0], [129.09106, 504378.0], [142.12299, 24420248.0], [145.08598, 799808.0], [155.08551, 1085827.0], [157.08623, 650576.0], [160.13321, 457492.0], [169.10155, 538427.0], [173.50937, 310025.0], [183.08075, 246373.0], [197.09599, 753984.0], [199.07574, 416158.0], [201.0916, 354498.0], [225.09103, 339682.0]]}, {"scannumber": "1978", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C21H27NO5", "inchikey": "CLSVJBIHYWPGQY-UHFFFAOYSA-N", "inchi": "", "smiles": "CCOC(=O)OC1=C(C(=NC21CCC(CC2)OC)O)c1cc(C)ccc1C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"117.07031": "Theoretical m/z 117.069879, Mass diff 0 (3.68 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-3H]+, Rule of HR True", "119.08569": "Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-H]+, Rule of HR True", "131.08598": "Theoretical m/z 131.085529, Mass diff 0 (3.44 ppm), SMILES C=CC1=CC(=CC=C1C)C, Annotation [C10H12-H]+, Rule of HR True", "143.08594": "Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-3H]+, Rule of HR True", "145.06535": "Theoretical m/z 145.064798, Mass diff 0.001 (3.81 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True", "145.10147": "Theoretical m/z 145.101169, Mass diff 0 (2.07 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-H]+, Rule of HR True", "147.08087": "Theoretical m/z 147.080448, Mass diff 0 (2.87 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-H]+, Rule of HR True", "155.08603": "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11", "157.10155": "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13", "160.11253": "Theoretical m/z 160.112074, Mass diff 0 (2.85 ppm), SMILES N=CC(=C)C1=CC(=CC=C1C)C, Annotation [C11H13N+H]+, Rule of HR True", "169.10155": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", "173.06003": "Theoretical m/z 173.059701, Mass diff 0 (1.9 ppm), SMILES O=COC=CC1=CC(=CC=C1C)C, Annotation [C11H12O2-3H]+, Rule of HR True", "173.09608": "Theoretical m/z 173.09664, Mass diff 0 (0 ppm), Formula C12H13O", "183.11732": "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15", "188.10699": "Theoretical m/z 188.106993, Mass diff 0 (0.01 ppm), SMILES OC1=NCC=C1C=2C=C(C=CC2C)C, Annotation [C12H13NO+H]+, Rule of HR True", "197.13313": "Theoretical m/z 197.133026, Mass diff -0.001 (0 ppm), Formula C15H17", "207.11739": "Theoretical m/z 207.117375, Mass diff -0.001 (0 ppm), Formula C16H15", "216.10236": "Theoretical m/z 216.101902, Mass diff 0 (2.12 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)C, Annotation [C13H15NO2-H]+, Rule of HR True", "225.12729": "Theoretical m/z 225.12794, Mass diff 0 (0 ppm), Formula C16H17O", "244.13345": "Theoretical m/z 244.133213, Mass diff 0 (0.97 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)(C)CC, Annotation [C15H19NO2-H]+, Rule of HR True", "253.12317": "Theoretical m/z 253.122855, Mass diff -0.001 (0 ppm), Formula C17H17O2", "270.14972": "Theoretical m/z 270.148858, Mass diff 0.001 (3.19 ppm), SMILES OC1=NC(C=C1C=2C=C(C=CC2C)C)CCC(OC)C, Annotation [C17H23NO2-3H]+, Rule of HR True", "302.17508": "Theoretical m/z 302.175062, Mass diff 0 (0.06 ppm), SMILES OC1=NC2(C(O)=C1C3=CC(=CC=C3C)C)CCC(OC)CC2, Annotation [C18H23NO3+H]+, Rule of HR True"}, "num_peaks": "25", "compound_name": "Spirotetramat", "retention_time": "6.637813", "precursor_mz": "374.1972", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[117.07031, 3145654.0], [119.08569, 1788706.0], [131.08598, 559926.0], [143.08594, 1443391.0], [145.06535, 755443.0], [145.10147, 3741174.0], [147.08087, 660014.0], [155.08603, 1939864.0], [157.10155, 488130.0], [160.11253, 518572.0], [169.10155, 615151.0], [173.06003, 2045691.0], [173.09608, 1047769.0], [182.10933, 614118.0], [183.11732, 922964.0], [188.10699, 1101991.0], [192.09375, 469162.0], [197.13313, 1231311.0], [207.11739, 667038.0], [216.10236, 45921764.0], [225.12729, 615992.0], [244.13345, 5845476.0], [253.12317, 483222.0], [270.14972, 5260680.0], [302.17508, 467268.0]]}, {"scannumber": "2785", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C42H69NO10", "inchikey": "GOENIMGKWNZVDA-RWGFPKGXSA-N", "inchi": "", "smiles": "CCOC1C(OC)C(OC2CC3C(C2)C2C=C4C(C2CC3)CC(=O)OC(CC)CCCC(C(C4=O)C)OC2CCC(C(O2)C)N(C)C)OC(C1OC)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"87.04429": "Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True", "95.04928": "Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES OC1CCC(C)C1, Annotation [C6H12O-5H]+, Rule of HR True", "97.06488": "Theoretical m/z 97.064788, Mass diff 0 (0.95 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True", "98.09655": "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True", "99.04415": "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True", "99.08067": "Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True", "111.04435": "Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True", "115.0755": "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True", "124.11241": "Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N", "125.05997": "Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES OCOC1CCC(C)C1, Annotation [C7H14O2-5H]+, Rule of HR True", "127.07556": "Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True", "142.12299": "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True", "157.08623": "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True", "157.10155": "Theoretical m/z 157.10118, Mass diff 0 (2.35 ppm), SMILES C1=CC2C(C1)CCC3CCCC32, Annotation [C12H18-5H]+, Rule of HR True", "160.13321": "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True", "171.11707": "Theoretical m/z 171.11682, Mass diff 0 (1.46 ppm), SMILES C1=CC2C(CCC3CCCC23)C1C, Annotation [C13H20-5H]+, Rule of HR True", "199.11194": "Theoretical m/z 199.111739, Mass diff 0 (1.01 ppm), SMILES O=CC1=CC2C(CCC3CCCC23)C1C, Annotation [C14H20O-5H]+, Rule of HR True", "203.10715": "Theoretical m/z 203.106653, Mass diff 0 (2.45 ppm), SMILES O=CC1=CC2C(C1)CCC3CC(O)CC23, Annotation [C13H18O2-3H]+, Rule of HR True", "217.12222": "Theoretical m/z 217.122308, Mass diff 0 (0.41 ppm), SMILES O=CC1=CC2C(CCC3CC(O)CC23)C1C, Annotation [C14H20O2-3H]+, Rule of HR True"}, "num_peaks": "19", "compound_name": "Spinetoram J", "retention_time": "6.875065", "precursor_mz": "748.4996", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[87.04429, 367892.0], [95.04928, 288081.0], [97.06488, 2777411.0], [98.09655, 8992013.0], [99.04415, 801171.0], [99.08067, 1598443.0], [111.04435, 203657.0], [115.0755, 975367.0], [124.11241, 446241.0], [125.05997, 894301.0], [127.07556, 507677.0], [142.12299, 18851726.0], [157.08623, 430463.0], [157.10155, 1058798.0], [160.13321, 524113.0], [171.11707, 230127.0], [199.11194, 246050.0], [203.10715, 581698.0], [217.12222, 236328.0]]}, {"scannumber": "1646", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C25H24N4F6", "inchikey": "IQVNEKKDSLOHHK-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"86.09703": "Theoretical m/z 86.096974, Mass diff -0.001 (0 ppm), Formula C5H12N", "97.07668": "Theoretical m/z 97.076573, Mass diff -0.001 (0 ppm), Formula C5H9N2", "102.04713": "Theoretical m/z 102.04695, Mass diff -0.001 (0 ppm), Formula C8H6", "109.07671": "Theoretical m/z 109.076573, Mass diff -0.001 (0 ppm), Formula C6H9N2", "111.09241": "Theoretical m/z 111.092223, Mass diff -0.001 (0 ppm), Formula C6H11N2", "112.08799": "Theoretical m/z 112.087472, Mass diff -0.001 (0 ppm), Formula C5H10N3", "113.10799": "Theoretical m/z 113.107873, Mass diff -0.001 (0 ppm), Formula C6H13N2", "126.10352": "Theoretical m/z 126.103122, Mass diff -0.001 (0 ppm), Formula C6H12N3", "128.1188": "Theoretical m/z 128.118223, Mass diff 0.001 (4.5 ppm), SMILES N1=C(N)NCC(C)(C)C1, Annotation [C6H13N3+H]+, Rule of HR True", "151.03604": "Theoretical m/z 151.035379, Mass diff 0.001 (4.38 ppm), SMILES FC(F)C1=CC=C(C=C)C=C1, Annotation [C9H8F2-3H]+, Rule of HR True", "153.11414": "Theoretical m/z 153.113468, Mass diff 0.001 (4.39 ppm), SMILES N(=C)NC1=NCC(C)(C)CN1, Annotation [C7H14N4-H]+, Rule of HR True", "159.04243": "Theoretical m/z 159.04216, Mass diff -0.001 (0 ppm), Formula C8H6F3", "163.12367": "Theoretical m/z 163.123523, Mass diff -0.001 (0 ppm), Formula C10H15N2", "171.04259": "Theoretical m/z 171.04216, Mass diff -0.001 (0 ppm), Formula C9H6F3", "178.04718": "Theoretical m/z 178.046831, Mass diff -0.001 (0 ppm), Formula C10H6F2N", "183.04219": "Theoretical m/z 183.04162, Mass diff 0.001 (3.12 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CC, Annotation [C10H9F3-3H]+, Rule of HR True", "196.0376": "Theoretical m/z 196.036859, Mass diff 0.001 (3.78 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=N)C=C1, Annotation [C10H8F3N-3H]+, Rule of HR True", "198.05374": "Theoretical m/z 198.053059, Mass diff -0.001 (0 ppm), Formula C10H7F3N", "209.05803": "Theoretical m/z 209.05726, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CCC=C, Annotation [C12H11F3-3H]+, Rule of HR True", "213.06461": "Theoretical m/z 213.063958, Mass diff -0.001 (0 ppm), Formula C10H8F3N2", "218.05339": "Theoretical m/z 218.052979, Mass diff -0.001 (0 ppm), Formula C11H6F2N3", "223.04858": "Theoretical m/z 223.047759, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC)C=C1, Annotation [C11H11F3N2-5H]+, Rule of HR True", "225.06474": "Theoretical m/z 225.063958, Mass diff -0.001 (0 ppm), Formula C11H8F3N2", "238.05968": "Theoretical m/z 238.058664, Mass diff 0.001 (4.27 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC=N)C=C1, Annotation [C11H10F3N3-3H]+, Rule of HR True", "239.08025": "Theoretical m/z 239.079059, Mass diff 0.001 (4.98 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NN)C=C)C=C1, Annotation [C12H11F3N2-H]+, Rule of HR True", "247.08057": "Theoretical m/z 247.079528, Mass diff -0.002 (0 ppm), Formula C12H9F2N4", "253.14586": "Theoretical m/z 253.144769, Mass diff 0.001 (4.31 ppm), SMILES N(=CC=CC=1C=CC=CC1)NC2=NCC(C)(C)CN2, Annotation [C15H20N4-3H]+, Rule of HR True", "255.08643": "Theoretical m/z 255.085193, Mass diff 0.001 (4.85 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)N)C=C1, Annotation [C11H11F3N4-H]+, Rule of HR True", "267.08603": "Theoretical m/z 267.085199, Mass diff 0.001 (3.11 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)NC)C=C1, Annotation [C12H13F3N4-3H]+, Rule of HR True", "281.12677": "Theoretical m/z 281.126558, Mass diff -0.001 (0 ppm), Formula C15H16F3N2", "295.14307": "Theoretical m/z 295.142208, Mass diff -0.001 (0 ppm), Formula C16H18F3N2", "298.08517": "Theoretical m/z 298.083825, Mass diff 0.001 (4.51 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=N)C=CC=2C=CC=CC2)C=C1, Annotation [C18H14F3N-3H]+, Rule of HR True", "298.15424": "Theoretical m/z 298.153107, Mass diff -0.002 (0 ppm), Formula C15H19F3N3", "299.09323": "Theoretical m/z 299.091984, Mass diff -0.002 (0 ppm), Formula C13H11F4N4", "307.14276": "Theoretical m/z 307.142208, Mass diff -0.001 (0 ppm), Formula C17H18F3N2", "323.14941": "Theoretical m/z 323.147815, Mass diff 0.002 (4.93 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC2=NCC(C)(C)CN2)C=C1, Annotation [C16H19F3N4-H]+, Rule of HR True", "328.07541": "Theoretical m/z 328.074937, Mass diff -0.001 (0 ppm), Formula C19H10F4N", "334.15344": "Theoretical m/z 334.152551, Mass diff 0.001 (2.66 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NNC=NCC(C)(C)C)C=C)C=C1, Annotation [C18H22F3N3-3H]+, Rule of HR True", "348.08228": "Theoretical m/z 348.080621, Mass diff 0.002 (4.77 ppm), SMILES FC(F)C1=CC=C(C=CC(=N)C=CC2=CC=C(C=C2)C(F)(F)F)C=C1, Annotation [C19H14F5N-3H]+, Rule of HR True", "366.07346": "Theoretical m/z 366.071744, Mass diff -0.002 (0 ppm), Formula C19H10F6N", "495.20059": "Theoretical m/z 495.198341, Mass diff -0.003 (0 ppm), Formula C25H25F6N4"}, "num_peaks": "48", "compound_name": "Hydramethylnon", "retention_time": "6.67979", "precursor_mz": "495.1986", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[86.09703, 592073.0], [97.07668, 1102254.0], [102.04713, 162761.0], [109.07671, 152336.0], [111.09241, 210434.0], [112.08799, 1438576.0], [112.1001, 1334338.0], [113.10799, 1043525.0], [126.10352, 2018271.0], [127.11132, 687935.0], [128.1188, 2868988.0], [151.03604, 3123530.0], [153.11414, 318101.0], [159.04243, 1900688.0], [163.12367, 266550.0], [169.04726, 264978.0], [171.04259, 9972201.0], [178.04718, 949330.0], [183.04219, 978938.0], [196.0376, 218268.0], [198.05374, 693364.0], [209.05803, 231723.0], [213.06461, 1076938.0], [214.04874, 274804.0], [218.05339, 138241.0], [223.04858, 173264.0], [225.06474, 1428863.0], [238.05968, 4320120.0], [239.08025, 155000.0], [247.08057, 319312.0], [253.14586, 318558.0], [255.08643, 272181.0], [267.08603, 1563035.0], [270.13541, 250539.0], [281.12677, 392614.0], [295.14307, 440522.0], [298.08517, 500719.0], [298.15424, 170519.0], [299.09323, 317366.0], [307.14276, 192450.0], [323.14941, 13337730.0], [328.07541, 186287.0], [334.15344, 701456.0], [348.08228, 404641.0], [353.0658, 262110.0], [366.07346, 193709.0], [368.08932, 5815862.0], [495.20059, 2433116.0]]}, {"scannumber": "742", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C11H16N2O2", "inchikey": "IMIDOCRTMDIQIJ-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1ccc(c(c1)C)N(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"120.05733": "Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False", "122.06016": "Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO", "136.07611": "Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True", "137.08363": "Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False", "152.10725": "Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Aminocarb_1", "retention_time": "0.8035756", "precursor_mz": "209.129", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[120.05733, 176701.0], [122.06016, 1917070.0], [136.07611, 928093.0], [137.08363, 8823033.0], [152.10725, 186336.0]]}, {"scannumber": "1198", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C11H16N2O2", "inchikey": "IMIDOCRTMDIQIJ-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1ccc(c(c1)C)N(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"120.05733": "Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False", "122.06016": "Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO", "136.07611": "Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True", "137.08363": "Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False", "152.10725": "Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Aminocarb_2", "retention_time": "1.13997", "precursor_mz": "209.129", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[120.05733, 247123.0], [122.06016, 2666029.0], [136.07611, 1253139.0], [137.08363, 12201258.0], [152.10725, 242082.0]]}, {"scannumber": "687", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C9H20N2O2", "inchikey": "WZZLDXDUQPOXNW-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCOC(=NCCCN(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"86.0966": "Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True", "102.05516": "Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True"}, "num_peaks": "2", "compound_name": "Propamocarb_1", "retention_time": "0.7535679", "precursor_mz": "189.1603", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[86.0966, 201548.0], [102.05516, 5038638.0]]}, {"scannumber": "1108", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C9H20N2O2", "inchikey": "WZZLDXDUQPOXNW-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCOC(=NCCCN(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"86.0966": "Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True", "102.05516": "Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True"}, "num_peaks": "2", "compound_name": "Propamocarb_2", "retention_time": "1.081971", "precursor_mz": "189.1603", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[86.0966, 107829.0], [102.05516, 2507023.0]]}, {"scannumber": "711", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C11H15N3O2", "inchikey": "MYPKGPZHHQEODQ-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1cccc(c1)N=CN(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"93.03365": "Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True", "107.04935": "Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True", "111.04435": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "118.04142": "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O", "120.04462": "Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True", "121.03984": "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O", "122.06016": "Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True", "165.1024": "Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True"}, "num_peaks": "13", "compound_name": "Formetanate_1", "retention_time": "0.7730471", "precursor_mz": "222.1239", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[93.03365, 1796.0], [107.04935, 1981.0], [111.04435, 82262.0], [118.04142, 1927.0], [120.04462, 150907.0], [121.03984, 67610.0], [122.06016, 5909.0], [122.75254, 1678.0], [150.98424, 1930.0], [165.1024, 143887.0], [173.50876, 2616.0], [200.05632, 2056.0], [208.52768, 2170.0]]}, {"scannumber": "1161", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C11H15N3O2", "inchikey": "MYPKGPZHHQEODQ-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1cccc(c1)N=CN(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.03365": "Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True", "107.04935": "Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True", "111.04435": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "115.05429": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06996": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.04177": "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O", "120.04462": "Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True", "121.03984": "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O", "122.06016": "Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True", "124.07605": "Theoretical m/z 124.075689, Mass diff 0 (2.91 ppm), SMILES O(C1=CC=CC(N)=C1)C, Annotation [C7H9NO+H]+, Rule of HR True", "135.04427": "Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2", "145.06488": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "165.1024": "Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Formetanate_2", "retention_time": "1.13043", "precursor_mz": "222.1239", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 6330.0], [93.03365, 27201.0], [107.04935, 4024.0], [111.04435, 131558.0], [115.05429, 3711.0], [117.06996, 5571.0], [118.04177, 4476.0], [120.04462, 274740.0], [121.03984, 113412.0], [122.06016, 7843.0], [124.07605, 4049.0], [135.04427, 4178.0], [145.06488, 3067.0], [164.95049, 3848.0], [165.1024, 263802.0]]}, {"scannumber": "1328", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C12H18N2O2", "inchikey": "YNEVBPNZHBAYOA-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"134.07283": "Theoretical m/z 134.072623, Mass diff 0 (1.55 ppm), SMILES O(C=1C=C(C=C(C1)C)C)C, Annotation [C9H12O-2H]+, Rule of HR False", "136.07611": "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO", "150.092": "Theoretical m/z 150.091343, Mass diff 0.001 (4.38 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO-H]+, Rule of HR True", "151.09932": "Theoretical m/z 151.099168, Mass diff 0 (1.01 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO]+, Rule of HR False", "166.12282": "Theoretical m/z 166.122633, Mass diff 0 (1.13 ppm), SMILES OC=1C=C(C(=C(C1)C)N(C)C)C, Annotation [C10H15NO+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Mexacarbate", "retention_time": "1.682191", "precursor_mz": "223.1443", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[134.07283, 2632951.0], [136.07611, 26036728.0], [150.092, 1572118.0], [151.09932, 54847764.0], [166.12282, 1541928.0]]}, {"scannumber": "3999", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C19H21N2OCl", "inchikey": "OGYFATSSENRIKG-UHFFFAOYSA-N", "inchi": "", "smiles": "Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03881": "Theoretical m/z 89.038575, Mass diff 0 (2.63 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "94.06543": "Theoretical m/z 94.065123, Mass diff 0 (3.27 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True", "106.06545": "Theoretical m/z 106.065123, Mass diff 0 (3.09 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N+H]+, Rule of HR True", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Monceren", "retention_time": "7.14553", "precursor_mz": "329.1426", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03881, 550831.0], [94.06543, 635265.0], [106.06545, 446416.0], [125.01307, 512150.0], [125.01532, 37442116.0]]}, {"scannumber": "2271", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C16H16N2O4", "inchikey": "WZJZMXBKUWKXTQ-UHFFFAOYSA-N", "inchi": "", "smiles": "CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"136.03947": "Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True", "154.04993": "Theoretical m/z 154.049864, Mass diff 0 (0.43 ppm), SMILES OC(O)=NC=1C=CC=C(O)C1, Annotation [C7H7NO3+H]+, Rule of HR True", "182.08162": "Theoretical m/z 182.081175, Mass diff 0 (2.45 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OCC, Annotation [C9H11NO3+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Desmedipham", "retention_time": "6.430396", "precursor_mz": "301.1192", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[136.03947, 1773399.0], [154.04993, 1002798.0], [182.08162, 6480130.0]]}, {"scannumber": "2458", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C16H16N2O4", "inchikey": "IDOWTHOLJBTAFI-UHFFFAOYSA-N", "inchi": "", "smiles": "COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"136.03947": "Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True", "168.06587": "Theoretical m/z 168.065519, Mass diff 0 (2.09 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OC, Annotation [C8H9NO3+H]+, Rule of HR True"}, "num_peaks": "2", "compound_name": "Phenmedipham", "retention_time": "6.570995", "precursor_mz": "301.1185", "adduct": "[M+H]+", "collision_energy": "", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[136.03947, 2596929.0], [168.06587, 7038054.0]]}] \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/convert/metadata.csv Tue Jun 27 14:25:01 2023 +0000 @@ -0,0 +1,171 @@ +ionization,inchi,authors,spectrumtype,inchikey,instrument_type,smiles,license,scannumber,comment,ionmode,compound_name,adduct,num_peaks,precursor_mz,peak_comments,instrument,formula,collision_energy,retention_time +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,YASYVMFAVPKPKE-SECBINFHSA-N,LC-ESI-Orbitrap,COP(=O)(N=C(O)C)SC,CC BY-NC,1161,,Positive,Acephate,[M+H]+,16,184.0194,,LC Orbitrap Fusion Tribrid MS,C4H10NO3PS,,1.232997 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,CVXBEEMKQHEXEN-UHFFFAOYSA-N,LC-ESI-Orbitrap,CN=C(Oc1cccc2c1cccc2)O,CC BY-NC,2257,,Positive,Carbaryl,[M+H]+,1,202.0863,"{145.06491: 'Theoretical m/z 145.064787, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=2C=CC=CC12, Annotation [C10H8O+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C12H11NO2,,5.259445 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,VEENJGZXVHKXNB-UHFFFAOYSA-N,LC-ESI-Orbitrap,COP(=O)(OC(=CC(=O)N(C)C)C)OC,CC BY-NC,1516,,Positive,Dicrotophos,[M+H]+,5,238.0844,"{112.07591: 'Theoretical m/z 112.075687, Mass diff 0 (1.99 ppm), SMILES O=C(C=CC)N(C)C, Annotation [C6H11NO-H]+, Rule of HR True', 127.01563: 'Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True', 193.02605: 'Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=CC=C(OP(=O)(OC)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True', 238.08437: 'Theoretical m/z 238.083891, Mass diff 0 (2.01 ppm), SMILES O=C(C=C(OP(=O)(OC)OC)C)N(C)C, Annotation [C8H16NO5P+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C8H16NO5P,,2.025499 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,MCWXGJITAZMZEV-UHFFFAOYSA-N,LC-ESI-Orbitrap,CN=C(CSP(=S)(OC)OC)O,CC BY-NC,1865,,Positive,Dimethoate,[M+H]+,8,230.0072,"{88.0219: 'Theoretical m/z 88.021549, Mass diff 0 (3.99 ppm), SMILES SCC=NC, Annotation [C3H7NS-H]+, Rule of HR True', 124.98233: 'Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True', 142.99275: 'Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS', 156.95422: 'Theoretical m/z 156.954136, Mass diff 0 (0.54 ppm), SMILES S=P(S)(OC)OC, Annotation [C2H7O2PS2-H]+, Rule of HR True', 170.97: 'Theoretical m/z 170.969791, Mass diff 0 (1.22 ppm), SMILES S=P(OC)(OC)SC, Annotation [C3H9O2PS2-H]+, Rule of HR True', 197.98123: 'Theoretical m/z 197.980686, Mass diff 0.001 (2.75 ppm), SMILES S=P(OC)SCC(O)=NC, Annotation [C4H10NO2PS2-H]+, Rule of HR True', 198.96501: 'Theoretical m/z 198.965248, Mass diff 0 (0 ppm), Formula C4H8O3PS2', 230.00722: 'Theoretical m/z 230.006895, Mass diff 0 (1.41 ppm), SMILES S=P(OC)(OC)SCC(O)=NC, Annotation [C5H12NO3PS2+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C5H12NO3PS2,,2.866696 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,QNBTYORWCCMPQP-UHFFFAOYSA-N,LC-ESI-Orbitrap,COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl,CC BY-NC,3852,,Positive,Dimethomorph,[M+H]+,22,388.1316,"{114.05532: 'Theoretical m/z 114.054958, Mass diff 0 (3.17 ppm), SMILES O=CN1CCOCC1, Annotation [C5H9NO2-H]+, Rule of HR True', 125.01571: 'Theoretical m/z 125.015255, Mass diff 0 (3.64 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 138.99484: 'Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO', 155.0705: 'Theoretical m/z 155.070819, Mass diff 0 (0 ppm), Formula C8H11O3', 165.05519: 'Theoretical m/z 165.055169, Mass diff -0.001 (0 ppm), Formula C9H9O3', 195.08057: 'Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O', 215.0262: 'Theoretical m/z 215.026368, Mass diff 0 (0 ppm), Formula C13H8ClO', 223.07544: 'Theoretical m/z 223.075837, Mass diff 0 (1.78 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(C)CC, Annotation [C12H14ClNO]+, Rule of HR False', 227.02576: 'Theoretical m/z 227.026368, Mass diff 0 (0 ppm), Formula C14H8ClO', 229.04225: 'Theoretical m/z 229.041467, Mass diff 0.001 (3.42 ppm), SMILES ClC1=CC=C(C=C1)CC2=CC=C(OC)C=C2, Annotation [C14H13ClO-3H]+, Rule of HR True', 235.07555: 'Theoretical m/z 235.075842, Mass diff 0 (1.24 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO-2H]+, Rule of HR False', 238.09914: 'Theoretical m/z 238.099317, Mass diff 0 (0.75 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO+H]+, Rule of HR True', 243.02142: 'Theoretical m/z 243.021282, Mass diff -0.001 (0 ppm), Formula C14H8ClO2', 257.03726: 'Theoretical m/z 257.036371, Mass diff 0.001 (3.46 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(O)=C2, Annotation [C15H13ClO2-3H]+, Rule of HR True', 266.0943: 'Theoretical m/z 266.093756, Mass diff 0.001 (2.04 ppm), SMILES O=CC=C(C=1C=CC=CC1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H16O3-2H]+, Rule of HR False', 273.06772: 'Theoretical m/z 273.067676, Mass diff 0 (0.16 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(OC)=C2, Annotation [C16H15ClO2-H]+, Rule of HR True', 301.06311: 'Theoretical m/z 301.06261, Mass diff 0 (1.66 ppm), SMILES O=CC=C(C1=CC=C(Cl)C=C1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H15ClO3-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C21H22NO4Cl,,7.060486 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,NNKVPIKMPCQWCG-ZCFIWIBFSA-N,LC-ESI-Orbitrap,COP(=O)(SC)N,CC BY-NC,1009,,Positive,Methamidophos,[M+H]+,4,142.0089,"{109.98272: 'Theoretical m/z 109.982395, Mass diff 0 (2.96 ppm), SMILES O=P(SC)N, Annotation [CH6NOPS-H]+, Rule of HR True', 127.99321: 'Theoretical m/z 127.992964, Mass diff 0 (1.92 ppm), SMILES O=P(S)(OC)N, Annotation [CH6NO2PS+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C2H8NO2PS,,1.153307 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,GEPDYQSQVLXLEU-UHFFFAOYSA-N,LC-ESI-Orbitrap,COC(=O)C=C(OP(=O)(OC)OC)C,CC BY-NC,1924,,Positive,Mevinphos,[M+H]+,4,225.0525,"{99.04416: 'Theoretical m/z 99.044056, Mass diff 0 (1.05 ppm), SMILES O=C(OC)C=CC, Annotation [C5H8O2-H]+, Rule of HR True', 127.01563: 'Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True', 193.02605: 'Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=C(OC)C=C(OP(=O)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True', 225.05209: 'Theoretical m/z 225.052259, Mass diff 0 (0.75 ppm), SMILES O=C(OC)C=C(OP(=O)(OC)OC)C, Annotation [C7H13O6P+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C7H13O6P,,2.876307 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,PZXOQEXFMJCDPG-UHFFFAOYSA-N,LC-ESI-Orbitrap,CN=C(CSP(=O)(OC)OC)O,CC BY-NC,1246,,Positive,Omethoate,[M+H]+,5,214.0303,"{104.01654: 'Theoretical m/z 104.01646, Mass diff 0 (0.77 ppm), SMILES OC(=NC)CS, Annotation [C3H7NOS-H]+, Rule of HR True', 124.98233: 'Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES O=P(OC)SC, Annotation [C2H7O2PS-H]+, Rule of HR True', 127.01563: 'Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P', 128.97701: 'Theoretical m/z 128.97698, Mass diff 0 (0.23 ppm), SMILES O=P(O)(S)OC, Annotation [CH5O3PS+H]+, Rule of HR True', 142.99275: 'Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES O=P(S)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C5H12NO4PS,,1.33423 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,WWJZWCUNLNYYAU-UHFFFAOYSA-N,LC-ESI-Orbitrap,COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC,CC BY-NC,5447,,Positive,Temephos,[M+H]+,44,466.9978,"{124.98233: 'Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True', 125.00596: 'Theoretical m/z 125.005565, Mass diff 0 (3.16 ppm), SMILES OC1=CC=C(S)C=C1, Annotation [C6H6OS-H]+, Rule of HR True', 127.01563: 'Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P', 139.02167: 'Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS', 139.05467: 'Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7', 140.95975: 'Theoretical m/z 140.959768, Mass diff -0.001 (0 ppm), Formula C2H6OPS2', 142.99275: 'Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES S=P(O)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True', 154.99849: 'Theoretical m/z 154.998917, Mass diff 0 (0 ppm), Formula C7H7S2', 157.00861: 'Theoretical m/z 157.008827, Mass diff 0 (0 ppm), Formula C3H10O3PS', 171.02641: 'Theoretical m/z 171.026846, Mass diff 0 (0 ppm), Formula C11H7S', 183.02695: 'Theoretical m/z 183.0263, Mass diff 0.001 (3.55 ppm), SMILES S(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C12H10S-3H]+, Rule of HR True', 187.02121: 'Theoretical m/z 187.021761, Mass diff 0 (0 ppm), Formula C11H7OS', 199.02151: 'Theoretical m/z 199.021219, Mass diff 0 (1.46 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-3H]+, Rule of HR True', 201.03729: 'Theoretical m/z 201.036869, Mass diff 0 (2.1 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-H]+, Rule of HR True', 211.03268: 'Theoretical m/z 211.032278, Mass diff -0.001 (0 ppm), Formula C3H17O4P2S', 215.01689: 'Theoretical m/z 215.016122, Mass diff 0.001 (3.57 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-3H]+, Rule of HR True', 217.03214: 'Theoretical m/z 217.031772, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-H]+, Rule of HR True', 218.98798: 'Theoretical m/z 218.988091, Mass diff 0 (0 ppm), Formula C7H8O4PS', 219.02972: 'Theoretical m/z 219.029348, Mass diff -0.001 (0 ppm), Formula C11H7O5', 230.99336: 'Theoretical m/z 230.993832, Mass diff 0 (0 ppm), Formula C12H7OS2', 233.00958: 'Theoretical m/z 233.010484, Mass diff 0 (0 ppm), Formula C2H18O4PS3', 247.02538: 'Theoretical m/z 247.026134, Mass diff 0 (0 ppm), Formula C3H20O4PS3', 262.99268: 'Theoretical m/z 262.993177, Mass diff 0 (0 ppm), Formula C12H8O3PS', 278.98856: 'Theoretical m/z 278.988091, Mass diff -0.001 (0 ppm), Formula C12H8O4PS', 293.00336: 'Theoretical m/z 293.003741, Mass diff 0 (0 ppm), Formula C13H10O4PS', 294.96494: 'Theoretical m/z 294.965248, Mass diff 0 (0 ppm), Formula C12H8O3PS2', 296.99844: 'Theoretical m/z 296.998656, Mass diff 0 (0 ppm), Formula C12H10O5PS', 311.01453: 'Theoretical m/z 311.015175, Mass diff 0 (0 ppm), Formula C14H16PS3', 313.01282: 'Theoretical m/z 313.01164, Mass diff 0.001 (3.77 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)OC, Annotation [C13H13O3PS2+H]+, Rule of HR True', 341.00787: 'Theoretical m/z 341.00658, Mass diff 0.001 (3.78 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)(OC)OC, Annotation [C14H15O4PS2-H]+, Rule of HR True', 357.03922: 'Theoretical m/z 357.038413, Mass diff -0.001 (0 ppm), Formula C15H18O4PS2'}",LC Orbitrap Fusion Tribrid MS,C16H20O6P2S3,,7.736881 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,NFACJZMKEDPNKN-VKHMYHEASA-N,LC-ESI-Orbitrap,COP(=O)(C(C(Cl)(Cl)Cl)O)OC,CC BY-NC,1625,,Positive,Trichlorfon,[M+H]+,4,256.9308,"{97.00512: 'Theoretical m/z 97.004911, Mass diff 0 (2.15 ppm), SMILES O=P(O)OC, Annotation [CH5O3P+H]+, Rule of HR True', 112.99994: 'Theoretical m/z 113.00037, Mass diff 0 (0 ppm), Formula CH6O4P', 127.01563: 'Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)CO, Annotation [C2H7O4P+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C4H8O4Cl3P,,2.242985 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,LESVOLZBIFDZGS-ZETCQYMHSA-N,LC-ESI-Orbitrap,CN=C(C(SCCSP(=O)(OC)OC)C)O,CC BY-NC,2002,,Positive,Vamidothion,[M+H]+,3,288.0491,"{118.03215: 'Theoretical m/z 118.032108, Mass diff 0 (0.36 ppm), SMILES OC(=NC)C(S)C, Annotation [C4H9NOS-H]+, Rule of HR True', 146.06366: 'Theoretical m/z 146.063404, Mass diff 0 (1.75 ppm), SMILES OC(=NC)C(SCC)C, Annotation [C6H13NOS-H]+, Rule of HR True', 288.04907: 'Theoretical m/z 288.04875, Mass diff 0 (1.11 ppm), SMILES O=P(OC)(OC)SCCSC(C(O)=NC)C, Annotation [C8H18NO4PS2+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C8H18NO4PS2,,2.914602 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,YRRKLBAKDXSTNC-UHFFFAOYSA-N,LC-ESI-Orbitrap,CN=C(ON=CC(S(=O)(=O)C)(C)C)O,CC BY-NC,1209,,Positive,Aldicarb sulfone,[M+H]+,9,223.075,"{86.06018: 'Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=CC(C)C, Annotation [C4H9NO-H]+, Rule of HR True', 106.03234: 'Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS', 120.04782: 'Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS', 148.04301: 'Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C=N)(C)C, Annotation [C5H11NO2S-H]+, Rule of HR True', 166.05334: 'Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C=NO)(C)C, Annotation [C5H11NO3S+H]+, Rule of HR True', 223.07454: 'Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C=NOC(O)=NC)(C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C7H14N2O4S,,1.483623 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,FYZBOYWSHKHDMT-UHFFFAOYSA-N,LC-ESI-Orbitrap,CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C,CC BY-NC,4766,,Positive,Benfuracarb,[M+H]+,22,411.1956,"{90.03748: 'Theoretical m/z 90.037197, Mass diff 0 (3.15 ppm), SMILES SNC(C)C, Annotation [C3H9NS-H]+, Rule of HR True', 102.00096: 'Theoretical m/z 102.00136, Mass diff 0 (0 ppm), Formula C3H4NOS', 109.02874: 'Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True', 111.08049: 'Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O', 112.07591: 'Theoretical m/z 112.075693, Mass diff 0 (1.94 ppm), SMILES O=CCCNC(C)C, Annotation [C6H13NO-3H]+, Rule of HR True', 115.05431: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.07085: 'Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES O=C(OCC)CCN, Annotation [C5H11NO2-H]+, Rule of HR True', 125.00558: 'Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS', 133.0649: 'Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True', 137.05998: 'Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True', 143.04921: 'Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O', 149.04198: 'Theoretical m/z 149.042496, Mass diff 0 (0 ppm), Formula C9H9S', 153.0369: 'Theoretical m/z 153.037411, Mass diff 0 (0 ppm), Formula C8H9OS', 158.11797: 'Theoretical m/z 158.117557, Mass diff 0 (2.61 ppm), SMILES O=C(OCC)CCNC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True', 161.06012: 'Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2', 162.0676: 'Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False', 167.01654: 'Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S', 167.05246: 'Theoretical m/z 167.053061, Mass diff 0 (0 ppm), Formula C9H11OS', 171.0114: 'Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S', 177.03709: 'Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS', 195.04765: 'Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S'}",LC Orbitrap Fusion Tribrid MS,C20H30N2O5S,,7.163228 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,CTJBHIROCMPUKL-HOITVRGQSA-N,LC-ESI-Orbitrap,CN=C(ON=C(C(S(=O)(=O)C)C)C)O,CC BY-NC,1209,,Positive,Butoxycarboxim,[M+H]+,9,223.075,"{86.06018: 'Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=C(C)CC, Annotation [C4H9NO-H]+, Rule of HR True', 106.03234: 'Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS', 120.04782: 'Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS', 148.04301: 'Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C(=N)C)C, Annotation [C5H11NO2S-H]+, Rule of HR True', 166.05334: 'Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C(=NO)C)C, Annotation [C5H11NO3S+H]+, Rule of HR True', 223.07454: 'Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C(=NOC(O)=NC)C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C7H14N2O4S,,1.483623 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,HAWJXYBZNNRMNO-UHFFFAOYSA-N,LC-ESI-Orbitrap,CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C,CC BY-NC,4928,,Positive,Furathiocarb,[M+H]+,49,383.1642,"{87.02665: 'Theoretical m/z 87.026846, Mass diff 0 (0 ppm), Formula C4H7S', 90.03748: 'Theoretical m/z 90.037745, Mass diff 0 (0 ppm), Formula C3H8NS', 91.05442: 'Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 95.04954: 'Theoretical m/z 95.049139, Mass diff 0 (4.22 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 97.01102: 'Theoretical m/z 97.011196, Mass diff 0 (0 ppm), Formula C5H5S', 105.0702: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 107.04936: 'Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-H]+, Rule of HR True', 107.08593: 'Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11', 109.02874: 'Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True', 109.0651: 'Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True', 111.0808: 'Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O', 115.05464: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.06246: 'Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8', 117.07032: 'Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9', 121.06524: 'Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O', 122.03665: 'Theoretical m/z 122.036233, Mass diff 0 (3.42 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2]+, Rule of HR False', 123.04434: 'Theoretical m/z 123.044058, Mass diff 0 (2.29 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2+H]+, Rule of HR True', 125.00596: 'Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS', 131.04935: 'Theoretical m/z 131.049142, Mass diff 0 (1.59 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-3H]+, Rule of HR True', 133.0649: 'Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True', 134.07285: 'Theoretical m/z 134.072617, Mass diff 0 (1.74 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O]+, Rule of HR False', 135.08093: 'Theoretical m/z 135.080442, Mass diff 0 (3.61 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O+H]+, Rule of HR True', 137.05998: 'Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True', 139.02167: 'Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS', 139.05775: 'Theoretical m/z 139.058146, Mass diff 0 (0 ppm), Formula C8H11S', 143.04967: 'Theoretical m/z 143.04969, Mass diff -0.001 (0 ppm), Formula C10H7O', 145.0649: 'Theoretical m/z 145.064788, Mass diff 0 (0.77 ppm), SMILES OC1=CC=CC(=C1)CC(C)C, Annotation [C10H14O-5H]+, Rule of HR True', 146.07314: 'Theoretical m/z 146.072623, Mass diff 0.001 (3.54 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-2H]+, Rule of HR False', 147.04451: 'Theoretical m/z 147.044061, Mass diff 0 (3.05 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-3H]+, Rule of HR True', 147.08089: 'Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True', 149.00584: 'Theoretical m/z 149.006111, Mass diff 0 (0 ppm), Formula C8H5OS', 149.04247: 'Theoretical m/z 149.042496, Mass diff -0.001 (0 ppm), Formula C9H9S', 149.06004: 'Theoretical m/z 149.059711, Mass diff 0 (2.21 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-H]+, Rule of HR True', 153.00082: 'Theoretical m/z 153.001025, Mass diff 0 (0 ppm), Formula C7H5O2S', 153.0374: 'Theoretical m/z 153.037411, Mass diff -0.001 (0 ppm), Formula C8H9OS', 161.06012: 'Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2', 162.0676: 'Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False', 163.07562: 'Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-H]+, Rule of HR True', 164.08348: 'Theoretical m/z 164.083176, Mass diff 0 (1.85 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2]+, Rule of HR False', 165.09103: 'Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2+H]+, Rule of HR True', 167.01654: 'Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S', 167.05304: 'Theoretical m/z 167.053061, Mass diff -0.001 (0 ppm), Formula C9H11OS', 171.0114: 'Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S', 177.03709: 'Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS', 195.04765: 'Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S'}",LC Orbitrap Fusion Tribrid MS,C18H26N2O5S,,7.19165 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,RRVIAQKBTUQODI-UHFFFAOYSA-N,LC-ESI-Orbitrap,CN=C(N(c1nc2c(s1)cccc2)C)O,CC BY-NC,3333,,Positive,Methabenzthiazuron,[M+H]+,8,222.0702,"{92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 109.01102: 'Theoretical m/z 109.010646, Mass diff 0 (3.43 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True', 124.02193: 'Theoretical m/z 124.021549, Mass diff 0 (3.07 ppm), SMILES SC=1C=CC=CC1N, Annotation [C6H7NS-H]+, Rule of HR True', 163.03316: 'Theoretical m/z 163.032444, Mass diff 0.001 (4.39 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S-H]+, Rule of HR True', 165.04836: 'Theoretical m/z 165.048094, Mass diff 0 (1.61 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C10H11N3OS,,6.711947 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,HBPDKDSFLXWOAE-UHFFFAOYSA-N,LC-ESI-Orbitrap,CN=C(N(c1nnc(s1)C(C)(C)C)C)O,CC BY-NC,1984,,Positive,Tebuthiuron,[M+H]+,9,229.1121,"{88.0219: 'Theoretical m/z 88.021547, Mass diff 0 (4.01 ppm), SMILES SCN(C)C, Annotation [C3H9NS-3H]+, Rule of HR True', 89.01719: 'Theoretical m/z 89.016796, Mass diff 0 (4.43 ppm), SMILES N=C(S)NC, Annotation [C2H6N2S-H]+, Rule of HR True', 101.04233: 'Theoretical m/z 101.041948, Mass diff 0 (3.78 ppm), SMILES SCC(C)(C)C, Annotation [C5H12S-3H]+, Rule of HR True', 116.0279: 'Theoretical m/z 116.027693, Mass diff 0 (1.79 ppm), SMILES N=1N=C(SC1)NC, Annotation [C3H5N3S+H]+, Rule of HR True', 141.04826: 'Theoretical m/z 141.048099, Mass diff 0 (1.14 ppm), SMILES N=1N=C(SC1)C(C)(C)C, Annotation [C6H10N2S-H]+, Rule of HR True', 142.04346: 'Theoretical m/z 142.043344, Mass diff 0 (0.82 ppm), SMILES N=CSCN(C=NC)C, Annotation [C5H11N3S-3H]+, Rule of HR True', 156.05936: 'Theoretical m/z 156.058994, Mass diff 0 (2.35 ppm), SMILES N=1N=C(SC1N)C(C)(C)C, Annotation [C6H11N3S-H]+, Rule of HR True', 172.09081: 'Theoretical m/z 172.0903, Mass diff 0.001 (2.97 ppm), SMILES N=1N=C(SC1NC)C(C)(C)C, Annotation [C7H13N3S+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C9H16N4OS,,4.241355 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,HFCYZXMHUIHAQI-UHFFFAOYSA-N,LC-ESI-Orbitrap,OC(=Nc1ccccc1)Nc1cnns1,CC BY-NC,2185,,Positive,Thidiazuron,[M+H]+,7,221.0497,"{92.04957: 'Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 102.0123: 'Theoretical m/z 102.012045, Mass diff 0 (2.5 ppm), SMILES N1=NC=C(S1)N, Annotation [C2H3N3S+H]+, Rule of HR True', 105.04477: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 127.99126: 'Theoretical m/z 127.991302, Mass diff 0 (0.32 ppm), SMILES N=C(O)NC(SN)=C, Annotation [C3H7N3OS-5H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C9H8N4OS,,4.909884 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,HEZNVIYQEUHLNI-UHFFFAOYSA-N,LC-ESI-Orbitrap,CCSCc1ccccc1OC(=NC)O,CC BY-NC,2307,,Positive,Ethiofencarb,[M+H]+,6,226.09,"{95.04929: 'Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 107.04936: 'Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC=1C=CC=CC1C, Annotation [C7H8O-H]+, Rule of HR True', 120.08101: 'Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N', 134.0966: 'Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N'}",LC Orbitrap Fusion Tribrid MS,C11H15NO2S,,5.074083 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,YFBPRJGDJKVWAH-UHFFFAOYSA-N,LC-ESI-Orbitrap,CN=C(Oc1cc(C)c(c(c1)C)SC)O,CC BY-NC,2724,,Positive,Methiocarb,[M+H]+,4,226.0899,"{121.06488: 'Theoretical m/z 121.064792, Mass diff 0 (0.72 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O-H]+, Rule of HR True', 122.07284: 'Theoretical m/z 122.072617, Mass diff 0 (1.82 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O]+, Rule of HR False', 169.06853: 'Theoretical m/z 169.068159, Mass diff 0 (2.19 ppm), SMILES OC=1C=C(C(SC)=C(C1)C)C, Annotation [C9H12OS+H]+, Rule of HR True', 226.08951: 'Theoretical m/z 226.089628, Mass diff 0 (0.52 ppm), SMILES OC(=NC)OC=1C=C(C(SC)=C(C1)C)C, Annotation [C11H15NO2S+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C11H15NO2S,,6.352629 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,DUEPRVBVGDRKAG-UHFFFAOYSA-N,LC-ESI-Orbitrap,CN=C(Oc1cccc2c1OC(C2)(C)C)O,CC BY-NC,1753,,Positive,Carbofuran,[M+H]+,10,222.1128,"{91.05442: 'Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 95.04929: 'Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 105.03379: 'Theoretical m/z 105.033494, Mass diff 0 (2.82 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-3H]+, Rule of HR True', 111.04436: 'Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True', 119.04944: 'Theoretical m/z 119.049142, Mass diff 0 (2.5 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-3H]+, Rule of HR True', 119.0857: 'Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11', 123.04434: 'Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OCOC=1C=CC=CC1, Annotation [C7H8O2-H]+, Rule of HR True', 137.05997: 'Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES OCOC1=CC=CC(=C1)C, Annotation [C8H10O2-H]+, Rule of HR True', 147.08089: 'Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C12H15NO3,,4.14677 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,IVUXTESCPZUGJC-UHFFFAOYSA-N,LC-ESI-Orbitrap,Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C,CC BY-NC,4866,,Positive,Chloroxuron,[M+H]+,34,291.09,"{94.04169: 'Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 106.06546: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 118.06519: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 119.07315: 'Theoretical m/z 119.073499, Mass diff 0 (0 ppm), Formula C8H9N', 120.081: 'Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N', 126.99488: 'Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True', 128.06239: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 129.01042: 'Theoretical m/z 129.010176, Mass diff 0 (1.89 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True', 139.00583: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2', 145.0649: 'Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O', 146.06033: 'Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO', 147.06796: 'Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO', 149.01559: 'Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl', 154.06534: 'Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N', 155.06065: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 155.07309: 'Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N', 163.03091: 'Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl', 163.08679: 'Theoretical m/z 163.086582, Mass diff 0 (1.28 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O-H]+, Rule of HR True', 175.03131: 'Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl', 182.05989: 'Theoretical m/z 182.060037, Mass diff 0 (0.81 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-3H]+, Rule of HR True', 183.06813: 'Theoretical m/z 183.067862, Mass diff 0 (1.46 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-2H]+, Rule of HR False', 190.04181: 'Theoretical m/z 190.042352, Mass diff 0 (0 ppm), Formula C11H9ClN', 191.02574: 'Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO', 211.06313: 'Theoretical m/z 211.062781, Mass diff 0 (1.65 ppm), SMILES O=CNC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C13H11NO2-2H]+, Rule of HR False', 218.03699: 'Theoretical m/z 218.036716, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO-H]+, Rule of HR True', 219.04449: 'Theoretical m/z 219.044541, Mass diff 0 (0.23 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO]+, Rule of HR False', 246.03224: 'Theoretical m/z 246.031635, Mass diff 0.001 (2.46 ppm), SMILES O=CNC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1, Annotation [C13H10ClNO2-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C15H15N2O2Cl,,6.824893 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,JXCGFZXSOMJFOA-UHFFFAOYSA-N,LC-ESI-Orbitrap,OC(=Nc1ccc(c(c1)Cl)C)N(C)C,CC BY-NC,2586,,Positive,Chlortoluron,[M+H]+,14,213.0795,"{89.03883: 'Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 96.04461: 'Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 104.04956: 'Theoretical m/z 104.049478, Mass diff 0 (0.79 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-3H]+, Rule of HR True', 105.04477: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 105.05748: 'Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-2H]+, Rule of HR False', 113.01541: 'Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True', 125.01533: 'Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True', 132.04463: 'Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-3H]+, Rule of HR True', 133.05254: 'Theoretical m/z 133.052222, Mass diff 0 (2.39 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-2H]+, Rule of HR False', 140.02612: 'Theoretical m/z 140.026157, Mass diff 0 (0.26 ppm), SMILES ClC1=CC(N)=CC=C1C, Annotation [C7H8ClN-H]+, Rule of HR True', 153.02165: 'Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2', 168.02145: 'Theoretical m/z 168.021076, Mass diff 0 (2.23 ppm), SMILES ClC1=CC(N=CO)=CC=C1C, Annotation [C8H8ClNO-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C10H13N2OCl,,5.193264 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,DQZCVNGCTZLGAQ-UHFFFAOYSA-N,LC-ESI-Orbitrap,CN(C(=NC1CCCCCCC1)O)C,CC BY-NC,2273,,Positive,Cycluron,[M+H]+,4,199.1809,"{89.07108: 'Theoretical m/z 89.070936, Mass diff 0 (1.62 ppm), SMILES N=C(O)N(C)C, Annotation [C3H8N2O+H]+, Rule of HR True', 111.11694: 'Theoretical m/z 111.116825, Mass diff 0 (1.04 ppm), SMILES C1CCCCCCC1, Annotation [C8H16-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C11H22N2O,,5.00998 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,LNJNFVJKDJYTEU-UHFFFAOYSA-N,LC-ESI-Orbitrap,CCOc1cc(ccc1OCC)N=C(OC(C)C)O,CC BY-NC,3582,,Positive,Diethofencarb,[M+H]+,7,268.1547,"{152.07103: 'Theoretical m/z 152.070606, Mass diff 0 (2.79 ppm), SMILES OC1=CC(N)=CC=C1OCC, Annotation [C8H11NO2-H]+, Rule of HR True', 180.06563: 'Theoretical m/z 180.065525, Mass diff 0 (0.58 ppm), SMILES OC(O)=NC1=CC=C(OCC)C=C1, Annotation [C9H11NO3-H]+, Rule of HR True', 180.10194: 'Theoretical m/z 180.101911, Mass diff 0 (0.16 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C)C, Annotation [C10H13NO2+H]+, Rule of HR True', 198.0762: 'Theoretical m/z 198.076078, Mass diff 0 (0.61 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(O)=C1, Annotation [C9H11NO4+H]+, Rule of HR True', 208.09682: 'Theoretical m/z 208.09682, Mass diff 0 (0 ppm), SMILES OC=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO3-H]+, Rule of HR True', 226.10776: 'Theoretical m/z 226.107389, Mass diff 0 (1.64 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO4+H]+, Rule of HR True', 268.15411: 'Theoretical m/z 268.154341, Mass diff 0 (0.86 ppm), SMILES OC(=NC1=CC=C(OCC)C(OCC)=C1)OC(C)C, Annotation [C14H21NO4+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C14H21NO4,,6.124817 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,QQQYTWIFVNKMRW-UHFFFAOYSA-N,LC-ESI-Orbitrap,O=C(Nc1ccc(cc1)Cl)N=C(c1c(F)cccc1F)O,CC BY-NC,5619,,Positive,Diflubenzuron,[M+H]+,3,311.0396,"{141.01498: 'Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O', 158.04167: 'Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True', 311.03952: 'Theoretical m/z 311.03935, Mass diff 0 (0.55 ppm), SMILES O=C(N=C(O)C=1C(F)=CC=CC1F)NC2=CC=C(Cl)C=C2, Annotation [C14H9ClF2N2O2+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C14H9N2O2ClF2,,6.959446 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,XMTQQYYKAHVGBJ-UHFFFAOYSA-N,LC-ESI-Orbitrap,OC(=Nc1ccc(c(c1)Cl)Cl)N(C)C,CC BY-NC,3192,,Positive,Diuron,[M+H]+,8,233.0248,"{123.99487: 'Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True', 125.00295: 'Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False', 132.96072: 'Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2', 159.97182: 'Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True', 172.96721: 'Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2', 187.96654: 'Theoretical m/z 187.966449, Mass diff 0 (0.48 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C9H10N2OCl2,,5.711479 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,SDKQRNRRDYRQKY-UHFFFAOYSA-N,LC-ESI-Orbitrap,CN=C(Oc1ccccc1C1OCCO1)O,CC BY-NC,1320,,Positive,Dioxacarb,[M+H]+,6,224.092,"{95.04929: 'Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 123.04434: 'Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC=1C=CC=CC1CO, Annotation [C7H8O2-H]+, Rule of HR True', 162.05486: 'Theoretical m/z 162.054956, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True', 167.07042: 'Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC=1C=CC=CC1C2OCCO2, Annotation [C9H10O3+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C11H13NO4,,2.808769 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,XEGGRYVFLWGFHI-UHFFFAOYSA-N,LC-ESI-Orbitrap,CN=C(Oc1cccc2c1OC(O2)(C)C)O,CC BY-NC,1667,,Positive,Bendiocarb,[M+H]+,4,224.092,"{109.02843: 'Theoretical m/z 109.028408, Mass diff 0 (0.2 ppm), SMILES OC1=CC=CC(O)=C1, Annotation [C6H6O2-H]+, Rule of HR True', 167.07042: 'Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC1=CC=CC=2OC(OC12)(C)C, Annotation [C9H10O3+H]+, Rule of HR True', 224.092: 'Theoretical m/z 224.091734, Mass diff 0 (1.19 ppm), SMILES OC(=NC)OC1=CC=CC=2OC(OC12)(C)C, Annotation [C11H13NO4+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C11H13NO4,,4.036841 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,DIRFUJHNVNOBMY-VIFPVBQESA-N,LC-ESI-Orbitrap,CCC(c1ccccc1OC(=NC)O)C,CC BY-NC,2735,,Positive,Fenobucarb,[M+H]+,5,208.1339,"{95.04929: 'Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 151.1118: 'Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=CC=CC1C(C)CC, Annotation [C10H14O+H]+, Rule of HR True', 152.07103: 'Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True', 208.13309: 'Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)CC, Annotation [C12H17NO2+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C12H17NO2,,5.279047 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,RYLHNOVXKPXDIP-UHFFFAOYSA-N,LC-ESI-Orbitrap,OC(=Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)N=C(c1c(F)cccc1F)O,CC BY-NC,7794,,Positive,Flufenoxuron,[M+H]+,9,489.044,"{140.03102: 'Theoretical m/z 140.030628, Mass diff 0 (2.8 ppm), SMILES FC1=CC=CC(F)=C1C=N, Annotation [C7H5F2N-H]+, Rule of HR True', 141.01498: 'Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O', 158.04167: 'Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True', 306.03055: 'Theoretical m/z 306.030348, Mass diff 0 (0.66 ppm), SMILES FC1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1N, Annotation [C13H8ClF4NO+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C21H11N2O3ClF6,,7.258582 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,RZILCCPWPBTYDO-UHFFFAOYSA-N,LC-ESI-Orbitrap,OC(=Nc1cccc(c1)C(F)(F)F)N(C)C,CC BY-NC,1879,,Positive,Fluometuron,[M+H]+,14,233.0903,"{133.02617: 'Theoretical m/z 133.02651, Mass diff 0 (0 ppm), Formula C6H4F3', 140.03056: 'Theoretical m/z 140.030633, Mass diff 0 (0.52 ppm), SMILES FC(F)C=1C=CC=C(N)C1, Annotation [C7H7F2N-3H]+, Rule of HR True', 141.02579: 'Theoretical m/z 141.02643, Mass diff 0 (0 ppm), Formula C6H3F2N2', 145.02599: 'Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True', 160.037: 'Theoretical m/z 160.036853, Mass diff 0 (0.92 ppm), SMILES FC(F)(F)C=1C=CC=C(N)C1, Annotation [C7H6F3N-H]+, Rule of HR True', 163.0365: 'Theoretical m/z 163.037074, Mass diff 0 (0 ppm), Formula C7H6F3O', 168.02554: 'Theoretical m/z 168.025552, Mass diff 0 (0.07 ppm), SMILES FC(F)C=1C=CC=C(N=CO)C1, Annotation [C8H7F2NO-3H]+, Rule of HR True', 173.03194: 'Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2', 178.04784: 'Theoretical m/z 178.047974, Mass diff 0 (0 ppm), Formula C7H7F3NO', 188.03226: 'Theoretical m/z 188.031772, Mass diff 0 (2.59 ppm), SMILES FC(F)(F)C=1C=CC=C(N=CO)C1, Annotation [C8H6F3NO-H]+, Rule of HR True', 192.06305: 'Theoretical m/z 192.063624, Mass diff 0 (0 ppm), Formula C8H9F3NO'}",LC Orbitrap Fusion Tribrid MS,C10H11N2OF3,,4.295248 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,GPXLRLUVLMHHIK-UHFFFAOYSA-N,LC-ESI-Orbitrap,OC(=Nc1ccccc1)Nc1ccnc(c1)Cl,CC BY-NC,3521,,Positive,Forchlorfenuron,[M+H]+,6,248.0593,"{93.04498: 'Theoretical m/z 93.044727, Mass diff 0 (2.72 ppm), SMILES N=1C=CC(N)=CC1, Annotation [C5H6N2-H]+, Rule of HR True', 94.06544: 'Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True', 111.05567: 'Theoretical m/z 111.055838, Mass diff 0 (0 ppm), Formula C5H7N2O', 129.02182: 'Theoretical m/z 129.021406, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC(N)=C1, Annotation [C5H5ClN2+H]+, Rule of HR True', 155.00107: 'Theoretical m/z 155.001215, Mass diff 0 (0 ppm), Formula C6H4ClN2O'}",LC Orbitrap Fusion Tribrid MS,C12H10N3OCl,,6.068144 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,RHSUJRQZTQNSLL-JTQLQIEISA-N,LC-ESI-Orbitrap,CN=C(Oc1cccc2c1OC(C2O)(C)C)O,CC BY-NC,1109,,Positive,3-Hydroxycarbofuran,[M+H]+,7,238.1075,"{135.08051: 'Theoretical m/z 135.080448, Mass diff 0 (0.46 ppm), SMILES O(C=1C=CC=CC1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True', 163.07562: 'Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1C=2C=CC=CC2OC1(C)C, Annotation [C10H12O2-H]+, Rule of HR True', 181.08611: 'Theoretical m/z 181.08592, Mass diff 0 (1.05 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C10H12O3+H]+, Rule of HR True', 207.06541: 'Theoretical m/z 207.065734, Mass diff 0 (0 ppm), Formula C11H11O4', 220.09669: 'Theoretical m/z 220.09682, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C12H15NO3-H]+, Rule of HR True', 238.10802: 'Theoretical m/z 238.107389, Mass diff 0.001 (2.65 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C12H15NO4+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C12H15NO4,,2.534817 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,VBCVPMMZEGZULK-NRFANRHFSA-N,LC-ESI-Orbitrap,COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,CC BY-NC,7519,,Positive,Indoxacarb,[M+H]+,38,528.0795,"{104.04956: 'Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N', 127.04175: 'Theoretical m/z 127.042199, Mass diff 0 (0 ppm), Formula C9H5N', 128.06201: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 132.04463: 'Theoretical m/z 132.044939, Mass diff 0 (0 ppm), Formula C8H6NO', 134.0237: 'Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2', 137.0152: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 142.06526: 'Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N', 149.01559: 'Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C2C(=C1)CCC2, Annotation [C9H9Cl-3H]+, Rule of HR True', 150.0106: 'Theoretical m/z 150.011052, Mass diff 0 (0 ppm), Formula C8H5ClN', 155.06065: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 160.05058: 'Theoretical m/z 160.051087, Mass diff 0 (0 ppm), Formula C8H6N3O', 162.01057: 'Theoretical m/z 162.010507, Mass diff 0 (0.39 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-3H]+, Rule of HR True', 163.01862: 'Theoretical m/z 163.018332, Mass diff 0 (1.77 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-2H]+, Rule of HR False', 163.03091: 'Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl', 164.02652: 'Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-H]+, Rule of HR True', 165.03412: 'Theoretical m/z 165.033982, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN]+, Rule of HR False', 167.0258: 'Theoretical m/z 167.025821, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C2C(=C1)CC(O)C2, Annotation [C9H9ClO-H]+, Rule of HR True', 168.02145: 'Theoretical m/z 168.022072, Mass diff 0 (0 ppm), Formula C3H4F2N3O3', 174.99464: 'Theoretical m/z 174.994521, Mass diff 0 (0.68 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-5H]+, Rule of HR True', 177.01054: 'Theoretical m/z 177.010171, Mass diff 0 (2.08 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-3H]+, Rule of HR True', 177.03394: 'Theoretical m/z 177.03404, Mass diff 0 (0 ppm), Formula C13H5O', 179.02611: 'Theoretical m/z 179.025821, Mass diff 0 (1.61 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-H]+, Rule of HR True', 180.02089: 'Theoretical m/z 180.021076, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO-H]+, Rule of HR True', 182.03682: 'Theoretical m/z 182.036726, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO+H]+, Rule of HR True', 189.02151: 'Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2', 190.00526: 'Theoretical m/z 190.005416, Mass diff 0 (0.82 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-5H]+, Rule of HR True', 190.04744: 'Theoretical m/z 190.047738, Mass diff 0 (0 ppm), Formula C7H10O6', 194.03688: 'Theoretical m/z 194.036716, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-H]+, Rule of HR True', 195.02061: 'Theoretical m/z 195.02074, Mass diff 0 (0.67 ppm), SMILES O=CC1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO2-H]+, Rule of HR True', 203.01863: 'Theoretical m/z 203.018866, Mass diff 0 (1.16 ppm), SMILES O=CNC1=CC=C(OC(F)(F)F)C=C1, Annotation [C8H6F3NO2-2H]+, Rule of HR False', 204.00897: 'Theoretical m/z 204.008496, Mass diff 0 (2.33 ppm), SMILES ClC=1C=CC=2C3=NNCOC3CC2C1, Annotation [C10H9ClN2O-4H]+, Rule of HR False', 207.02065: 'Theoretical m/z 207.02073, Mass diff 0 (0.39 ppm), SMILES O=C(OC)C1CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO2-3H]+, Rule of HR True', 208.01628: 'Theoretical m/z 208.015979, Mass diff 0 (1.44 ppm), SMILES O=CC1(O)C(=N)C2=CC=C(Cl)C=C2C1, Annotation [C10H8ClNO2-H]+, Rule of HR True', 215.04312: 'Theoretical m/z 215.043474, Mass diff 0 (0 ppm), Formula C5H12ClN2O5', 217.01668: 'Theoretical m/z 217.016865, Mass diff 0 (0 ppm), Formula C11H6ClN2O', 218.04218: 'Theoretical m/z 218.042337, Mass diff 0 (0.72 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NCOC, Annotation [C9H10F3NO2-3H]+, Rule of HR True', 219.03232: 'Theoretical m/z 219.032516, Mass diff 0 (0 ppm), Formula C11H8ClN2O', 223.01553: 'Theoretical m/z 223.015649, Mass diff 0 (0.53 ppm), SMILES O=C(OC)C1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO3-3H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C22H17N3O7ClF3,,7.23968 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,NWUWYYSKZYIQAE-WMCAAGNKSA-N,LC-ESI-Orbitrap,CC(OC(=NC(C(=NC(c1ccc(cc1)C)C)O)C(C)C)O)C,CC BY-NC,3798,,Positive,Iprovalicarb,[M+H]+,9,321.218,"{116.07085: 'Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NC)OC(C)C, Annotation [C5H11NO2-H]+, Rule of HR True', 117.10262: 'Theoretical m/z 117.10224, Mass diff 0 (3.25 ppm), SMILES N=C(O)C(N)C(C)C, Annotation [C5H12N2O+H]+, Rule of HR True', 119.0857: 'Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=C(C=CC1C)CC, Annotation [C9H12-H]+, Rule of HR True', 144.06569: 'Theoretical m/z 144.065515, Mass diff 0 (1.22 ppm), SMILES OC(=NCCO)OC(C)C, Annotation [C6H13NO3-3H]+, Rule of HR True', 158.11795: 'Theoretical m/z 158.117557, Mass diff 0 (2.48 ppm), SMILES OC(=NCC(C)C)OC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True', 161.09248: 'Theoretical m/z 161.09207, Mass diff 0 (2.55 ppm), SMILES N=C(O)CN=C(O)OC(C)C, Annotation [C6H12N2O3+H]+, Rule of HR True', 186.11298: 'Theoretical m/z 186.113018, Mass diff -0.001 (0 ppm), Formula C9H16NO3', 203.13902: 'Theoretical m/z 203.139021, Mass diff 0 (0 ppm), SMILES N=C(O)C(N=C(O)OC(C)C)C(C)C, Annotation [C9H18N2O3+H]+, Rule of HR True', 321.21719: 'Theoretical m/z 321.217268, Mass diff 0 (0.24 ppm), SMILES OC(=NC(C(O)=NC(C1=CC=C(C=C1)C)C)C(C)C)OC(C)C, Annotation [C18H28N2O3+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C18H28N2O3,,6.291288 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,PUIYMUZLKQOUOZ-UHFFFAOYSA-N,LC-ESI-Orbitrap,O=C(N(C)C)Nc1ccc(cc1)C(C)C,CC BY-NC,2221,,Positive,Isoproturon,[M+H]+,27,207.1494,"{91.05442: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 92.04957: 'Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 93.07003: 'Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 103.05439: 'Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True', 104.0621: 'Theoretical m/z 104.062048, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-2H]+, Rule of HR False', 105.04477: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 105.06991: 'Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True', 106.06517: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 107.08563: 'Theoretical m/z 107.085524, Mass diff 0 (0.99 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10+H]+, Rule of HR True', 108.08108: 'Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N', 109.0651: 'Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O', 115.05431: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 117.06998: 'Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9', 118.06519: 'Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-3H]+, Rule of HR True', 119.0606: 'Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2', 119.07315: 'Theoretical m/z 119.072951, Mass diff 0 (1.67 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-2H]+, Rule of HR False', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES O=CNC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 132.08089: 'Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N', 134.0966: 'Theoretical m/z 134.096424, Mass diff 0 (1.31 ppm), SMILES NC1=CC=C(C=C1)C(C)C, Annotation [C9H13N-H]+, Rule of HR True', 137.09615: 'Theoretical m/z 137.09664, Mass diff 0 (0 ppm), Formula C9H13O', 147.0919: 'Theoretical m/z 147.092223, Mass diff 0 (0 ppm), Formula C9H11N2', 162.09142: 'Theoretical m/z 162.091343, Mass diff 0 (0.48 ppm), SMILES O=CNC1=CC=C(C=C1)C(C)C, Annotation [C10H13NO-H]+, Rule of HR True', 165.10242: 'Theoretical m/z 165.102232, Mass diff 0 (1.14 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C12H18N2O,,4.953308 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,XKJMBINCVNINCA-UHFFFAOYSA-N,LC-ESI-Orbitrap,CON(C(=Nc1ccc(c(c1)Cl)Cl)O)C,CC BY-NC,3991,,Positive,Linuron,[M+H]+,17,249.0202,"{123.99524: 'Theoretical m/z 123.994851, Mass diff 0 (3.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True', 125.00295: 'Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False', 126.01085: 'Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True', 127.0187: 'Theoretical m/z 127.018327, Mass diff 0 (2.94 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False', 132.96072: 'Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2', 142.00574: 'Theoretical m/z 142.005966, Mass diff 0 (0 ppm), Formula C6H5ClNO', 153.02165: 'Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2', 159.97182: 'Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True', 160.97951: 'Theoretical m/z 160.979356, Mass diff 0 (0.96 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N]+, Rule of HR False', 165.02161: 'Theoretical m/z 165.021402, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(N=CNC)C=C1, Annotation [C8H9ClN2-3H]+, Rule of HR True', 167.0009: 'Theoretical m/z 167.001215, Mass diff 0 (0 ppm), Formula C7H4ClN2O', 173.98759: 'Theoretical m/z 173.987181, Mass diff 0 (2.35 ppm), SMILES ClC1=CC=C(N=C)C=C1Cl, Annotation [C7H5Cl2N+H]+, Rule of HR True', 181.0168: 'Theoretical m/z 181.016321, Mass diff 0 (2.65 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1, Annotation [C8H9ClN2O-3H]+, Rule of HR True', 216.99352: 'Theoretical m/z 216.993, Mass diff 0.001 (2.4 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1Cl, Annotation [C8H8Cl2N2O-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C9H10N2O2Cl2,,6.428301 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,WLFDQEVORAMCIM-UHFFFAOYSA-N,LC-ESI-Orbitrap,CON(C(=O)Nc1ccc(cc1)Br)C,CC BY-NC,2948,,Positive,Metobromuron,[M+H]+,15,259.0081,"{90.03403: 'Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True', 91.04183: 'Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False', 92.04957: 'Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 110.06014: 'Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO', 119.0606: 'Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2', 131.06062: 'Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2', 142.94916: 'Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br', 147.05553: 'Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True', 169.95995: 'Theoretical m/z 169.95998, Mass diff 0 (0.17 ppm), SMILES BrC1=CC=C(N)C=C1, Annotation [C6H6BrN-H]+, Rule of HR True', 183.97557: 'Theoretical m/z 183.976186, Mass diff 0 (0 ppm), Formula C7H7BrN', 226.98169: 'Theoretical m/z 226.981449, Mass diff 0 (1.06 ppm), SMILES O=C(NC1=CC=C(Br)C=C1)NC, Annotation [C8H9BrN2O-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C9H11N2O2Br,,5.555997 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,LKJPSUCKSLORMF-UHFFFAOYSA-N,LC-ESI-Orbitrap,CON(C(=O)Nc1ccc(cc1)Cl)C,CC BY-NC,2345,,Positive,Monolinuron,[M+H]+,16,215.0587,"{90.03403: 'Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True', 91.04183: 'Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False', 92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 119.0606: 'Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2', 126.01085: 'Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True', 127.01831: 'Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False', 131.06062: 'Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2', 140.02657: 'Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN', 141.02174: 'Theoretical m/z 141.021951, Mass diff 0 (0 ppm), Formula C6H6ClN2', 147.05553: 'Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True', 183.03224: 'Theoretical m/z 183.031971, Mass diff 0 (1.47 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1)NC, Annotation [C8H9ClN2O-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C9H11N2O2Cl,,5.086284 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,HJUFTIJOISQSKQ-UHFFFAOYSA-N,LC-ESI-Orbitrap,CCOC(=NCCOc1ccc(cc1)Oc1ccccc1)O,CC BY-NC,6056,,Positive,Fenoxycarb,[M+H]+,4,302.1392,"{88.03963: 'Theoretical m/z 88.039302, Mass diff 0 (3.72 ppm), SMILES N=C(O)OCC, Annotation [C3H7NO2-H]+, Rule of HR True', 116.07085: 'Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NCC)OCC, Annotation [C5H11NO2-H]+, Rule of HR True', 256.09756: 'Theoretical m/z 256.09682, Mass diff 0.001 (2.89 ppm), SMILES OC=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C15H15NO3-H]+, Rule of HR True', 302.13986: 'Theoretical m/z 302.138685, Mass diff 0.001 (3.89 ppm), SMILES OC(=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1)OCC, Annotation [C17H19NO4+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C17H19NO4,,7.007411 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,XXOYNJXVWVNOOJ-UHFFFAOYSA-N,LC-ESI-Orbitrap,CN(C(=Nc1ccccc1)O)C,CC BY-NC,1173,,Positive,Fenuron,[M+H]+,8,165.1026,"{92.04957: 'Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 105.04477: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C9H12N2O,,2.603287 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,QBSJMKIUCUGGNG-UHFFFAOYSA-N,LC-ESI-Orbitrap,CN=C(Oc1ccccc1C(C)C)O,CC BY-NC,2001,,Positive,Isoprocarb,[M+H]+,4,194.1181,"{95.04929: 'Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 137.09615: 'Theoretical m/z 137.096098, Mass diff 0 (0.38 ppm), SMILES OC=1C=CC=CC1C(C)C, Annotation [C9H12O+H]+, Rule of HR True', 152.07103: 'Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True', 194.11743: 'Theoretical m/z 194.117552, Mass diff 0 (0.63 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)C, Annotation [C11H15NO2+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C11H15NO2,,4.552796 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,HZRSNVGNWUDEFX-UHFFFAOYSA-N,LC-ESI-Orbitrap,COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,CC BY-NC,8910,,Positive,Pyraclostrobin,[M+H]+,11,388.107,"{162.0554: 'Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True', 163.06332: 'Theoretical m/z 163.062781, Mass diff 0.001 (3.31 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-2H]+, Rule of HR False', 164.07108: 'Theoretical m/z 164.070606, Mass diff 0 (2.89 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-H]+, Rule of HR True', 194.08186: 'Theoretical m/z 194.081165, Mass diff 0.001 (3.58 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1C, Annotation [C10H13NO3-H]+, Rule of HR True', 296.05969: 'Theoretical m/z 296.058526, Mass diff 0.001 (3.93 ppm), SMILES ClC1=CC=C(C=C1)N2N=C(OCC=3C=CC=CC3N)C=C2, Annotation [C16H14ClN3O-3H]+, Rule of HR True', 324.05402: 'Theoretical m/z 324.05343, Mass diff 0.001 (1.82 ppm), SMILES O=CNC=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C17H14ClN3O2-3H]+, Rule of HR True', 356.08151: 'Theoretical m/z 356.080194, Mass diff -0.002 (0 ppm), Formula C18H15ClN3O3', 388.10776: 'Theoretical m/z 388.105848, Mass diff 0.002 (4.93 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C19H18ClN3O4+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C19H18N3O4Cl,,7.421628 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,JXVIIQLNUPXOII-UHFFFAOYSA-N,LC-ESI-Orbitrap,CC1CCCCC1NC(=Nc1ccccc1)O,CC BY-NC,3358,,Positive,Siduron_1,[M+H]+,8,233.1652,"{92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 94.06544: 'Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 97.10134: 'Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True', 105.04506: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 137.07117: 'Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C14H20N2O,,5.922128 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,JXVIIQLNUPXOII-UHFFFAOYSA-N,LC-ESI-Orbitrap,CC1CCCCC1NC(=Nc1ccccc1)O,CC BY-NC,3451,,Positive,Siduron_2,[M+H]+,8,233.1654,"{92.04957: 'Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 97.10134: 'Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True', 105.04477: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 137.07117: 'Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C14H20N2O,,6.048454 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,QHTQREMOGMZHJV-UHFFFAOYSA-N,LC-ESI-Orbitrap,CCN(C(=O)SCc1ccc(cc1)Cl)CC,CC BY-NC,6489,,Positive,Thiobencarb,[M+H]+,3,258.0717,"{89.03883: 'Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 125.01533: 'Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C12H16NOClS,,7.094566 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,XAIPTRIXGHTTNT-UHFFFAOYSA-N,LC-ESI-Orbitrap,O=C(N=C(c1ccccc1Cl)O)Nc1ccc(cc1)OC(F)(F)F,CC BY-NC,5946,,Positive,Triflumuron,[M+H]+,7,359.0412,"{113.01541: 'Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True', 129.01042: 'Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO', 138.011: 'Theoretical m/z 138.010502, Mass diff 0 (3.61 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True', 138.99484: 'Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO', 156.02116: 'Theoretical m/z 156.02107, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=CC1C(=N)O, Annotation [C7H6ClNO+H]+, Rule of HR True', 178.04784: 'Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C15H10N2O3ClF3,,6.978649 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,VXPLXMJHHKHSOA-UHFFFAOYSA-N,LC-ESI-Orbitrap,CC(OC(=Nc1ccccc1)O)C,CC BY-NC,3629,,Positive,Propham,[M+H]+,13,180.1022,"{91.05442: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 96.04461: 'Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO', 106.02882: 'Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO', 109.02843: 'Theoretical m/z 109.028954, Mass diff 0 (0 ppm), Formula C6H5O2', 117.0574: 'Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N', 124.03935: 'Theoretical m/z 124.039853, Mass diff 0 (0 ppm), Formula C6H6NO2', 134.0237: 'Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2'}",LC Orbitrap Fusion Tribrid MS,C10H13NO2,,6.134321 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,ISRUGXGCCGIOQO-UHFFFAOYSA-N,LC-ESI-Orbitrap,CN=C(Oc1ccccc1OC(C)C)O,CC BY-NC,1562,,Positive,Propoxur,[M+H]+,6,210.1129,"{93.03366: 'Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True', 111.04436: 'Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True', 153.09126: 'Theoretical m/z 153.091001, Mass diff 0 (1.69 ppm), SMILES OC=1C=CC=CC1OC(C)C, Annotation [C9H12O2+H]+, Rule of HR True', 168.06589: 'Theoretical m/z 168.065519, Mass diff 0 (2.21 ppm), SMILES OC(=NC)OC=1C=CC=CC1O, Annotation [C8H9NO3+H]+, Rule of HR True', 210.11256: 'Theoretical m/z 210.112471, Mass diff 0 (0.43 ppm), SMILES OC(=NC)OC=1C=CC=CC1OC(C)C, Annotation [C11H15NO3+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C11H15NO3,,3.894733 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,CCGPUGMWYLICGL-UHFFFAOYSA-N,LC-ESI-Orbitrap,CCCCN(C(=Nc1ccc(c(c1)Cl)Cl)O)C,CC BY-NC,4942,,Positive,Neburon,[M+H]+,12,275.0721,"{114.09161: 'Theoretical m/z 114.091889, Mass diff 0 (0 ppm), Formula C6H12NO', 123.99487: 'Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True', 125.00258: 'Theoretical m/z 125.002676, Mass diff 0 (0.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False', 127.01831: 'Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False', 132.96072: 'Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2', 159.97182: 'Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True', 161.98734: 'Theoretical m/z 161.987181, Mass diff 0 (0.98 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N+H]+, Rule of HR True', 172.9666: 'Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2', 187.96652: 'Theoretical m/z 187.966449, Mass diff 0 (0.38 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C12H16N2OCl2,,6.834164 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,YFGYUFNIOHWBOB-UHFFFAOYSA-N,LC-ESI-Orbitrap,CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,CC BY-NC,1410,,Positive,Pirimicarb,[M+H]+,16,239.1508,"{85.07622: 'Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CNC)CC, Annotation [C4H10N2-H]+, Rule of HR True', 109.07641: 'Theoretical m/z 109.076025, Mass diff 0 (3.53 ppm), SMILES N=1C=NC(=C(C1)C)C, Annotation [C6H8N2+H]+, Rule of HR True', 123.0557: 'Theoretical m/z 123.055286, Mass diff 0 (3.36 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O-H]+, Rule of HR True', 137.07117: 'Theoretical m/z 137.071488, Mass diff 0 (0 ppm), Formula C7H9N2O', 139.08681: 'Theoretical m/z 139.087138, Mass diff 0 (0 ppm), Formula C7H11N2O', 150.10287: 'Theoretical m/z 150.102573, Mass diff 0 (1.98 ppm), SMILES N=1C=C(C(=NC1N(C)C)C)C, Annotation [C8H13N3-H]+, Rule of HR True', 152.08211: 'Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC=1N=C(N=C(C1C)C)NC, Annotation [C7H11N3O-H]+, Rule of HR True', 166.09756: 'Theoretical m/z 166.097492, Mass diff 0 (0.41 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True', 168.11327: 'Theoretical m/z 168.113142, Mass diff 0 (0.76 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O+H]+, Rule of HR True', 180.11363: 'Theoretical m/z 180.113687, Mass diff 0 (0 ppm), Formula C9H14N3O', 182.12914: 'Theoretical m/z 182.129337, Mass diff 0 (0 ppm), Formula C9H16N3O', 195.16029: 'Theoretical m/z 195.160972, Mass diff 0 (0 ppm), Formula C10H19N4'}",LC Orbitrap Fusion Tribrid MS,C11H18N4O2,,2.886323 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,DTAPQAJKAFRNJB-UHFFFAOYSA-N,LC-ESI-Orbitrap,CN=C(Oc1cc(C)cc(c1)C(C)C)O,CC BY-NC,3089,,Positive,Promecarb,[M+H]+,3,208.1339,"{109.0651: 'Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True', 151.1118: 'Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=C(C=C(C1)C(C)C)C, Annotation [C10H14O+H]+, Rule of HR True', 208.13309: 'Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=C(C=C(C1)C(C)C)C, Annotation [C12H17NO2+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C12H17NO2,,5.65392 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,RQVYBGPQFYCBGX-UHFFFAOYSA-N,LC-ESI-Orbitrap,CCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1,CC BY-NC,2984,,Positive,Ametryn,[M+H]+,15,228.1282,"{85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 91.03273: 'Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True', 96.05572: 'Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(=C)C(=NCC)N, Annotation [C4H9N3-3H]+, Rule of HR True', 102.03746: 'Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 113.08218: 'Theoretical m/z 113.082172, Mass diff 0 (0.07 ppm), SMILES N(=CN)C(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True', 116.0279: 'Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True', 140.09331: 'Theoretical m/z 140.093077, Mass diff 0 (1.67 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5+H]+, Rule of HR True', 144.05919: 'Theoretical m/z 144.058994, Mass diff 0 (1.36 ppm), SMILES N(=CSC)C(=NCC)N, Annotation [C5H11N3S-H]+, Rule of HR True', 158.04967: 'Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True', 184.06534: 'Theoretical m/z 184.065143, Mass diff 0 (1.07 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S-H]+, Rule of HR True', 186.08095: 'Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True', 228.12772: 'Theoretical m/z 228.127745, Mass diff 0 (0.11 ppm), SMILES N=1C(=NCC)NC(=NC(C)C)NC1SC, Annotation [C9H17N5S+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C9H17N5S,,4.38309 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,WFDXOXNFNRHQEC-UHFFFAOYSA-N,LC-ESI-Orbitrap,COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC,CC BY-NC,7002,,Positive,Azoxystrobin,[M+H]+,46,404.1249,"{120.04499: 'Theoretical m/z 120.044393, Mass diff 0.001 (4.97 ppm), SMILES N#CC=1C=CC=CC1O, Annotation [C7H5NO+H]+, Rule of HR True', 129.04543: 'Theoretical m/z 129.045273, Mass diff -0.001 (0 ppm), Formula C8H5N2', 130.0406: 'Theoretical m/z 130.040522, Mass diff -0.001 (0 ppm), Formula C7H4N3', 133.05293: 'Theoretical m/z 133.052764, Mass diff -0.001 (0 ppm), Formula C8H7NO', 134.06076: 'Theoretical m/z 134.060589, Mass diff -0.001 (0 ppm), Formula C8H8NO', 141.04556: 'Theoretical m/z 141.045273, Mass diff -0.001 (0 ppm), Formula C9H5N2', 143.06114: 'Theoretical m/z 143.060923, Mass diff -0.001 (0 ppm), Formula C9H7N2', 145.02927: 'Theoretical m/z 145.028954, Mass diff -0.001 (0 ppm), Formula C9H5O2', 145.0527: 'Theoretical m/z 145.052216, Mass diff 0 (3.33 ppm), SMILES N#CC=1C=CC=CC1OC=C, Annotation [C9H7NO]+, Rule of HR False', 155.06116: 'Theoretical m/z 155.060923, Mass diff -0.001 (0 ppm), Formula C10H7N2', 156.04523: 'Theoretical m/z 156.044939, Mass diff -0.001 (0 ppm), Formula C10H6NO', 169.04019: 'Theoretical m/z 169.039636, Mass diff 0.001 (3.28 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-3H]+, Rule of HR True', 171.05582: 'Theoretical m/z 171.055286, Mass diff 0.001 (3.12 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-H]+, Rule of HR True', 172.03992: 'Theoretical m/z 172.039306, Mass diff 0.001 (3.57 ppm), SMILES N=COC=1C=CC=CC1C=COC, Annotation [C10H11NO2-5H]+, Rule of HR True', 177.05542: 'Theoretical m/z 177.054615, Mass diff 0.001 (4.55 ppm), SMILES O=C(O)C(=COC)C=1C=CC=CC1, Annotation [C10H10O3-H]+, Rule of HR True', 182.0724: 'Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O', 183.05617: 'Theoretical m/z 183.055292, Mass diff 0.001 (4.8 ppm), SMILES N=1C=NC(OC=2C=CC=CC2C)=CC1, Annotation [C11H10N2O-3H]+, Rule of HR True', 199.05089: 'Theoretical m/z 199.050201, Mass diff 0.001 (3.46 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-5H]+, Rule of HR True', 200.03506: 'Theoretical m/z 200.034225, Mass diff 0.001 (4.18 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC=N, Annotation [C11H11NO3-5H]+, Rule of HR True', 201.06636: 'Theoretical m/z 201.065851, Mass diff 0.001 (2.53 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-3H]+, Rule of HR True', 210.0668: 'Theoretical m/z 210.066737, Mass diff -0.001 (0 ppm), Formula C12H8N3O', 211.05078: 'Theoretical m/z 211.050752, Mass diff -0.001 (0 ppm), Formula C12H7N2O2', 216.06657: 'Theoretical m/z 216.065515, Mass diff 0.001 (4.88 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC(=N)C, Annotation [C12H13NO3-3H]+, Rule of HR True', 272.0834: 'Theoretical m/z 272.082387, Mass diff -0.002 (0 ppm), Formula C17H10N3O', 273.06769: 'Theoretical m/z 273.066403, Mass diff -0.002 (0 ppm), Formula C17H9N2O2', 273.0907: 'Theoretical m/z 273.091555, Mass diff 0 (0 ppm), Formula C19H13O2', 275.08304: 'Theoretical m/z 275.082053, Mass diff -0.002 (0 ppm), Formula C17H11N2O2', 287.08322: 'Theoretical m/z 287.082053, Mass diff -0.002 (0 ppm), Formula C18H11N2O2', 288.06744: 'Theoretical m/z 288.066068, Mass diff -0.002 (0 ppm), Formula C18H10NO3', 300.07855: 'Theoretical m/z 300.077302, Mass diff -0.002 (0 ppm), Formula C18H10N3O2', 301.08551: 'Theoretical m/z 301.08457, Mass diff 0.001 (3.12 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C)=C2, Annotation [C18H13N3O2-2H]+, Rule of HR False', 312.07855: 'Theoretical m/z 312.077302, Mass diff -0.002 (0 ppm), Formula C19H10N3O2', 315.10245: 'Theoretical m/z 315.102119, Mass diff -0.001 (0 ppm), Formula C21H15O3', 316.10916: 'Theoretical m/z 316.108045, Mass diff 0.001 (3.53 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=C)=C2, Annotation [C19H13N3O2+H]+, Rule of HR True', 328.07382: 'Theoretical m/z 328.072216, Mass diff -0.002 (0 ppm), Formula C19H10N3O3', 329.08087: 'Theoretical m/z 329.079504, Mass diff 0.001 (4.15 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=CO)=C2, Annotation [C19H13N3O3-2H]+, Rule of HR False', 344.10461: 'Theoretical m/z 344.102955, Mass diff 0.002 (4.81 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=COC)=C2, Annotation [C20H15N3O3-H]+, Rule of HR True', 372.10004: 'Theoretical m/z 372.098431, Mass diff -0.002 (0 ppm), Formula C21H14N3O4'}",LC Orbitrap Fusion Tribrid MS,C22H17N3O5,,6.9269 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,CJPQIRJHIZUAQP-INIZCTEOSA-N,LC-ESI-Orbitrap,COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,CC BY-NC,7850,,Positive,Benalaxyl,[M+H]+,8,326.1756,"{91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 105.0702: 'Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True', 106.06546: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 120.081: 'Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True', 121.08883: 'Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False', 122.09673: 'Theoretical m/z 122.096426, Mass diff 0 (2.49 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N+H]+, Rule of HR True', 133.08878: 'Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N', 148.11217: 'Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C20H23NO3,,7.079875 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,WYEMLYFITZORAB-UHFFFAOYSA-N,LC-ESI-Orbitrap,Clc1ccc(cc1)c1ccccc1N=C(c1cccnc1Cl)O,CC BY-NC,6328,,Positive,Boscalid,[M+H]+,27,343.0408,"{96.04461: 'Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO', 111.99506: 'Theoretical m/z 111.994854, Mass diff 0 (1.84 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN-H]+, Rule of HR True', 114.01087: 'Theoretical m/z 114.010504, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN+H]+, Rule of HR True', 130.00558: 'Theoretical m/z 130.005966, Mass diff 0 (0 ppm), Formula C5H5ClNO', 139.99011: 'Theoretical m/z 139.990316, Mass diff 0 (0 ppm), Formula C6H3ClNO', 216.08105: 'Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N', 228.08148: 'Theoretical m/z 228.081324, Mass diff -0.001 (0 ppm), Formula C17H10N', 230.03716: 'Theoretical m/z 230.036716, Mass diff 0 (1.93 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CO, Annotation [C13H10ClNO-H]+, Rule of HR True', 238.04195: 'Theoretical m/z 238.042352, Mass diff 0 (0 ppm), Formula C15H9ClN', 243.09259: 'Theoretical m/z 243.092223, Mass diff -0.001 (0 ppm), Formula C17H11N2', 253.07672: 'Theoretical m/z 253.076018, Mass diff 0.001 (2.77 ppm), SMILES N=1C=CC=C(C1)C=NC=2C=CC=CC2C=3C=CC=CC3, Annotation [C18H14N2-5H]+, Rule of HR True', 264.05807: 'Theoretical m/z 264.058002, Mass diff -0.001 (0 ppm), Formula C17H11ClN', 271.08762: 'Theoretical m/z 271.086603, Mass diff 0.001 (3.75 ppm), SMILES OC(=NC=1C=CC=CC1C=2C=CC=CC2)C=3C=NC=CC3, Annotation [C18H14N2O-3H]+, Rule of HR True', 279.0686: 'Theoretical m/z 279.068901, Mass diff 0 (0 ppm), Formula C17H12ClN2', 289.05276: 'Theoretical m/z 289.052698, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CC=3C=NC=CC3, Annotation [C18H13ClN2-3H]+, Rule of HR True', 305.04871: 'Theoretical m/z 305.048166, Mass diff -0.001 (0 ppm), Formula C18H10ClN2O', 307.06335: 'Theoretical m/z 307.063282, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=C(O)C=3C=NC=CC3, Annotation [C18H13ClN2O-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C18H12N2OCl2,,6.811709 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,AMRQXHFXNZFDCH-VIFPVBQESA-N,LC-ESI-Orbitrap,CCN=C(C(OC(=Nc1ccccc1)O)C)O,CC BY-NC,2756,,Positive,Carbetamide,[M+H]+,12,237.1238,"{85.07622: 'Theoretical m/z 85.076573, Mass diff 0 (0 ppm), Formula C4H9N2', 100.07591: 'Theoretical m/z 100.075687, Mass diff 0 (2.23 ppm), SMILES OC(=NCC)CC, Annotation [C5H11NO-H]+, Rule of HR True', 118.08654: 'Theoretical m/z 118.086256, Mass diff 0 (2.41 ppm), SMILES OC(=NCC)C(O)C, Annotation [C5H11NO2+H]+, Rule of HR True', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 138.05496: 'Theoretical m/z 138.05496, Mass diff 0 (0 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2+H]+, Rule of HR True', 144.06567: 'Theoretical m/z 144.066068, Mass diff 0 (0 ppm), Formula C6H10NO3', 164.0705: 'Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES OC(=NC=1C=CC=CC1)OCC, Annotation [C9H11NO2-H]+, Rule of HR True', 192.0659: 'Theoretical m/z 192.066068, Mass diff 0 (0 ppm), Formula C10H10NO3', 237.12401: 'Theoretical m/z 237.123365, Mass diff 0.001 (2.72 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C(O)=NCC)C, Annotation [C12H16N2O3+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C12H16N2O3,,3.923062 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,MLKCGVHIFJBRCD-JTQLQIEISA-N,LC-ESI-Orbitrap,CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,CC BY-NC,6914,,Positive,Carfentrazone ethyl,[M+H]+,75,412.045,"{87.03558: 'Theoretical m/z 87.035302, Mass diff 0 (3.19 ppm), SMILES FCNC(=N)C, Annotation [C3H7FN2-3H]+, Rule of HR True', 92.03108: 'Theoretical m/z 92.030633, Mass diff 0 (4.85 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True', 140.99028: 'Theoretical m/z 140.990182, Mass diff 0 (0.69 ppm), SMILES FC1=CC=C(C(Cl)=C1)C, Annotation [C7H6ClF-3H]+, Rule of HR True', 168.00159: 'Theoretical m/z 168.002086, Mass diff 0 (0 ppm), Formula C3HF3N3O2', 168.98535: 'Theoretical m/z 168.986102, Mass diff 0 (0 ppm), Formula C3F3N2O3', 169.00954: 'Theoretical m/z 169.010111, Mass diff 0 (0 ppm), Formula C8H3F2O2', 169.99326: 'Theoretical m/z 169.993958, Mass diff 0 (0 ppm), Formula C5H7Cl2FN', 176.0387: 'Theoretical m/z 176.039078, Mass diff 0 (0 ppm), Formula C6H8ClFN3', 176.96758: 'Theoretical m/z 176.967865, Mass diff 0 (0 ppm), Formula C2HClF3N2O2', 183.0123: 'Theoretical m/z 183.011987, Mass diff 0 (1.71 ppm), SMILES FC1=CC(Cl)=CC=C1NN=CC, Annotation [C8H8ClFN2-3H]+, Rule of HR True', 183.99632: 'Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-3H]+, Rule of HR True', 186.01216: 'Theoretical m/z 186.011646, Mass diff 0.001 (2.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-H]+, Rule of HR True', 194.98845: 'Theoretical m/z 194.989207, Mass diff 0 (0 ppm), Formula C6H6Cl2FN2', 195.99637: 'Theoretical m/z 195.997001, Mass diff 0 (0 ppm), Formula C4HF3N3O3', 197.00471: 'Theoretical m/z 197.005025, Mass diff 0 (0 ppm), Formula C9H3F2O3', 201.9623: 'Theoretical m/z 201.962112, Mass diff 0 (0.93 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-5H]+, Rule of HR True', 203.97847: 'Theoretical m/z 203.977762, Mass diff 0.001 (3.47 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-3H]+, Rule of HR True', 204.96245: 'Theoretical m/z 204.962779, Mass diff 0 (0 ppm), Formula C3HClF3N2O3', 206.02895: 'Theoretical m/z 206.029656, Mass diff 0 (0 ppm), Formula C7H7ClF2N3', 207.03662: 'Theoretical m/z 207.036994, Mass diff 0 (0 ppm), Formula C10H5F2N2O', 209.02803: 'Theoretical m/z 209.028179, Mass diff 0 (0 ppm), Formula C10H7ClFN2', 209.99982: 'Theoretical m/z 209.999066, Mass diff 0.001 (3.59 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-4H]+, Rule of HR False', 211.00719: 'Theoretical m/z 211.006891, Mass diff 0 (1.42 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-3H]+, Rule of HR True', 212.01517: 'Theoretical m/z 212.014716, Mass diff 0 (2.14 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-2H]+, Rule of HR False', 213.00288: 'Theoretical m/z 213.003107, Mass diff 0 (0 ppm), Formula C9H4ClF2N2', 214.01096: 'Theoretical m/z 214.011588, Mass diff 0 (0 ppm), Formula C9H3F3NO2', 215.02534: 'Theoretical m/z 215.025681, Mass diff 0 (0 ppm), Formula C11H4FN2O2', 220.9915: 'Theoretical m/z 220.991794, Mass diff 0 (0 ppm), Formula C10H3ClFN2O', 221.97609: 'Theoretical m/z 221.976952, Mass diff 0 (0 ppm), Formula C7H3ClF2NO3', 222.00006: 'Theoretical m/z 221.999071, Mass diff 0.001 (4.45 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-6H]+, Rule of HR False', 223.00748: 'Theoretical m/z 223.006896, Mass diff 0.001 (2.62 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-5H]+, Rule of HR True', 223.9912: 'Theoretical m/z 223.991459, Mass diff 0 (0 ppm), Formula C10H4ClFNO2', 226.03568: 'Theoretical m/z 226.035885, Mass diff 0 (0 ppm), Formula C7H8ClF3N3', 227.98999: 'Theoretical m/z 227.990684, Mass diff 0 (0 ppm), Formula C6H6Cl2F2N3', 228.9734: 'Theoretical m/z 228.973557, Mass diff 0 (0 ppm), Formula C9H4Cl2FN2', 228.99759: 'Theoretical m/z 228.998022, Mass diff 0 (0 ppm), Formula C9H4ClF2N2O', 229.9576: 'Theoretical m/z 229.95703, Mass diff 0.001 (2.48 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-5H]+, Rule of HR True', 230.96507: 'Theoretical m/z 230.964855, Mass diff 0 (0.93 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-4H]+, Rule of HR False', 231.97353: 'Theoretical m/z 231.97268, Mass diff 0.001 (3.66 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-3H]+, Rule of HR True', 232.98094: 'Theoretical m/z 232.980505, Mass diff 0 (1.87 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-2H]+, Rule of HR False', 233.00957: 'Theoretical m/z 233.009336, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2', 233.99303: 'Theoretical m/z 233.993351, Mass diff 0 (0 ppm), Formula C9H4ClF3NO', 236.01566: 'Theoretical m/z 236.015924, Mass diff 0 (0 ppm), Formula C11H4F2NO3', 239.00291: 'Theoretical m/z 239.003501, Mass diff 0 (0 ppm), Formula C7H6ClF2N2O3', 240.99757: 'Theoretical m/z 240.998022, Mass diff 0 (0 ppm), Formula C10H4ClF2N2O', 242.00581: 'Theoretical m/z 242.006334, Mass diff 0 (0 ppm), Formula C7H8Cl2F2N3', 246.98367: 'Theoretical m/z 246.983575, Mass diff 0 (0.38 ppm), SMILES O=CN(N)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H9Cl2FN2O-3H]+, Rule of HR True', 248.98016: 'Theoretical m/z 248.980928, Mass diff 0 (0 ppm), Formula C6H6Cl2F3N2O', 248.9865: 'Theoretical m/z 248.986708, Mass diff 0 (0 ppm), Formula C11H3ClFN2O2', 249.9944: 'Theoretical m/z 249.99502, Mass diff 0 (0 ppm), Formula C8H7Cl2FN3O', 251.02658: 'Theoretical m/z 251.026823, Mass diff 0 (0 ppm), Formula C11H5F2N2O3', 252.03403: 'Theoretical m/z 252.03468, Mass diff 0 (0 ppm), Formula C13H12Cl2N', 256.96869: 'Theoretical m/z 256.969614, Mass diff 0 (0 ppm), Formula C7H5Cl2F2N2O2', 257.95212: 'Theoretical m/z 257.951934, Mass diff 0 (0.72 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C10H8Cl2FNO2-5H]+, Rule of HR True', 258.96021: 'Theoretical m/z 258.959764, Mass diff 0 (1.72 ppm), SMILES O=C(OC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C10H10Cl2FNO2-6H]+, Rule of HR False', 261.00433: 'Theoretical m/z 261.003692, Mass diff 0.001 (2.45 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1F)N(CC)C(F)F, Annotation [C10H10ClF3N2O-5H]+, Rule of HR True', 268.00449: 'Theoretical m/z 268.005585, Mass diff 0.001 (0 ppm), Formula C8H9Cl2FN3O2', 268.99277: 'Theoretical m/z 268.993623, Mass diff 0 (0 ppm), Formula C13H8Cl2FO', 270.00082: 'Theoretical m/z 270.001249, Mass diff 0 (0 ppm), Formula C8H8Cl2F2N3O', 270.98462: 'Theoretical m/z 270.983581, Mass diff 0.001 (3.84 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C11H11Cl2FN2O-5H]+, Rule of HR True', 274.97897: 'Theoretical m/z 274.978484, Mass diff 0 (1.77 ppm), SMILES O=C(OC)C(Cl)CC1=CC(NN)=C(F)C=C1Cl, Annotation [C10H11Cl2FN2O2-5H]+, Rule of HR True', 276.97476: 'Theoretical m/z 276.975842, Mass diff 0.001 (0 ppm), Formula C7H6Cl2F3N2O2', 280.02945: 'Theoretical m/z 280.030195, Mass diff 0.001 (2.66 ppm), SMILES O=C(OCC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C11H12Cl2FNO2+H]+, Rule of HR True', 282.0246: 'Theoretical m/z 282.025258, Mass diff 0 (0 ppm), Formula C14H11Cl2FN', 284.96323: 'Theoretical m/z 284.963386, Mass diff 0 (0 ppm), Formula C11H4Cl2FN2O2', 288.01102: 'Theoretical m/z 288.01012, Mass diff 0.001 (3.12 ppm), SMILES O=C1NC(=NN1C=2C=C(C(Cl)=CC2F)CCCl)C, Annotation [C11H10Cl2FN3O-H]+, Rule of HR True', 290.03122: 'Theoretical m/z 290.030262, Mass diff 0.001 (3.3 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)C, Annotation [C11H9ClF3N3O-H]+, Rule of HR True', 298.97946: 'Theoretical m/z 298.978484, Mass diff 0.001 (3.26 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C12H11Cl2FN2O2-5H]+, Rule of HR True', 302.03137: 'Theoretical m/z 302.030237, Mass diff 0.001 (3.75 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-3H]+, Rule of HR True', 303.0383: 'Theoretical m/z 303.038062, Mass diff 0 (0.79 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-2H]+, Rule of HR False', 316.00662: 'Theoretical m/z 316.006728, Mass diff 0 (0 ppm), Formula C9H10Cl2F2N3O3', 318.00153: 'Theoretical m/z 318.000696, Mass diff 0.001 (2.62 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(=C2)CCCl, Annotation [C12H11Cl2F2N3O-3H]+, Rule of HR True', 320.04153: 'Theoretical m/z 320.042051, Mass diff 0 (0 ppm), Formula C14H14Cl2F2NO', 338.00775: 'Theoretical m/z 338.006916, Mass diff 0.001 (2.47 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CCCl, Annotation [C12H10Cl2F3N3O-H]+, Rule of HR True', 345.99677: 'Theoretical m/z 345.99563, Mass diff 0.001 (3.3 ppm), SMILES O=CC(Cl)CC1=CC(=CC=C1Cl)N2N=C(N(C2=O)C(F)F)C, Annotation [C13H11Cl2F2N3O2-3H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C15H14N3O3Cl2F3,,6.898515 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,PSOVNZZNOMJUBI-UHFFFAOYSA-N,LC-ESI-Orbitrap,CN=C(c1cc(C)cc(c1N=C(c1cc(nn1c1ncccc1Cl)Br)O)Cl)O,CC BY-NC,5260,,Positive,Chlorantraniliprole,[M+H]+,4,481.9785,"{283.92297: 'Theoretical m/z 283.922088, Mass diff 0.001 (3.11 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(=N)O, Annotation [C9H9BrClN3O-5H]+, Rule of HR True', 450.93774: 'Theoretical m/z 450.935882, Mass diff 0.002 (4.12 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(O)=NC2=C(Cl)C=C(C=C2C(=N)O)C, Annotation [C17H15BrCl2N4O2-5H]+, Rule of HR True', 463.96796: 'Theoretical m/z 463.967487, Mass diff 0 (1.02 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=CC2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O-H]+, Rule of HR True', 481.97949: 'Theoretical m/z 481.978071, Mass diff 0.001 (2.94 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=C(O)C2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O2+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C18H14N5O2BrCl2,,6.589343 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,UXADOQPNKNTIHB-UHFFFAOYSA-N,LC-ESI-Orbitrap,Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,CC BY-NC,9818,,Positive,Clofentezine,[M+H]+,5,303.0207,"{92.0498: 'Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N', 102.03414: 'Theoretical m/z 102.033822, Mass diff 0 (3.11 ppm), SMILES N=CC=1C=CC=CC1, Annotation [C7H7N-3H]+, Rule of HR True', 130.04021: 'Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES N=NC(=N)C=1C=CC=CC1, Annotation [C7H7N3-3H]+, Rule of HR True', 138.01057: 'Theoretical m/z 138.010502, Mass diff 0 (0.5 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C14H8N4Cl2,,7.397017 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,HAORKNGNJCEJBX-UHFFFAOYSA-N,LC-ESI-Orbitrap,Cc1nc(Nc2ccccc2)nc(c1)C1CC1,CC BY-NC,5584,,Positive,Cyprodinil,[M+H]+,68,226.1346,"{89.03882: 'Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5', 91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 92.06236: 'Theoretical m/z 92.062054, Mass diff 0 (3.33 ppm), SMILES C(=CC1CC1)CC, Annotation [C7H12-4H]+, Rule of HR False', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 94.06544: 'Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True', 104.04984: 'Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-3H]+, Rule of HR True', 105.04505: 'Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True', 106.06546: 'Theoretical m/z 106.065126, Mass diff 0 (3.15 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-3H]+, Rule of HR True', 107.07314: 'Theoretical m/z 107.072951, Mass diff 0 (1.77 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-2H]+, Rule of HR False', 108.08108: 'Theoretical m/z 108.080776, Mass diff 0 (2.81 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-H]+, Rule of HR True', 109.0761: 'Theoretical m/z 109.076025, Mass diff 0 (0.69 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2+H]+, Rule of HR True', 115.0543: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.0497: 'Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N', 117.0574: 'Theoretical m/z 117.057299, Mass diff 0 (0.87 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-6H]+, Rule of HR False', 118.05279: 'Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-2H]+, Rule of HR False', 118.06519: 'Theoretical m/z 118.065124, Mass diff 0 (0.56 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-5H]+, Rule of HR True', 119.06059: 'Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-H]+, Rule of HR True', 123.09197: 'Theoretical m/z 123.091673, Mass diff 0 (2.41 ppm), SMILES N=1C=NC(=CC1C)CC, Annotation [C7H10N2+H]+, Rule of HR True', 130.06528: 'Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N', 131.06062: 'Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True', 133.07642: 'Theoretical m/z 133.076023, Mass diff 0 (2.99 ppm), SMILES N=1C=NC(=CC1C)C2CC2, Annotation [C8H10N2-H]+, Rule of HR True', 142.06525: 'Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N', 143.06068: 'Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True', 143.07307: 'Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N', 144.05594: 'Theoretical m/z 144.055627, Mass diff 0 (2.17 ppm), SMILES N=C(N=C)NC=1C=CC=CC1, Annotation [C8H9N3-3H]+, Rule of HR True', 144.08099: 'Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N', 145.07616: 'Theoretical m/z 145.076023, Mass diff 0 (0.95 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-H]+, Rule of HR True', 156.06825: 'Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False', 157.0762: 'Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True', 158.0838: 'Theoretical m/z 158.083843, Mass diff 0 (0.27 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-4H]+, Rule of HR False', 159.09198: 'Theoretical m/z 159.091668, Mass diff 0 (1.96 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-3H]+, Rule of HR True', 165.06998: 'Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9', 167.06058: 'Theoretical m/z 167.060368, Mass diff 0 (1.27 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)CC, Annotation [C11H14N2-7H]+, Rule of HR True', 168.06824: 'Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False', 168.08109: 'Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N', 169.07619: 'Theoretical m/z 169.076018, Mass diff 0 (1.01 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-5H]+, Rule of HR True', 171.09184: 'Theoretical m/z 171.091668, Mass diff 0 (1 ppm), SMILES N(=CNC=1C=CC=CC1)CC2CC2, Annotation [C11H14N2-3H]+, Rule of HR True', 181.07629: 'Theoretical m/z 181.076024, Mass diff 0 (1.47 ppm), SMILES N(=CNC=1C=CC=CC1)C(=CCC)C, Annotation [C12H16N2-7H]+, Rule of HR True', 182.08427: 'Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-4H]+, Rule of HR False', 182.09682: 'Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N', 183.09206: 'Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-3H]+, Rule of HR True', 184.08746: 'Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True', 185.10789: 'Theoretical m/z 185.107319, Mass diff 0.001 (3.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-H]+, Rule of HR True', 193.07642: 'Theoretical m/z 193.076573, Mass diff 0 (0 ppm), Formula C13H9N2', 196.08698: 'Theoretical m/z 196.086923, Mass diff 0 (0.29 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-3H]+, Rule of HR True', 198.10313: 'Theoretical m/z 198.102573, Mass diff 0.001 (2.81 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-H]+, Rule of HR True', 207.0918: 'Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2', 209.10754: 'Theoretical m/z 209.107873, Mass diff 0 (0 ppm), Formula C14H13N2', 210.10275: 'Theoretical m/z 210.102573, Mass diff 0 (0.84 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C3CC3, Annotation [C13H13N3-H]+, Rule of HR True', 224.1181: 'Theoretical m/z 224.118772, Mass diff 0 (0 ppm), Formula C14H14N3', 226.13422: 'Theoretical m/z 226.133879, Mass diff 0 (1.51 ppm), SMILES N=1C(=NC(=CC1C)C2CC2)NC=3C=CC=CC3, Annotation [C14H15N3+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C14H15N3,,6.669806 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,LVQDKIWDGQRHTE-UHFFFAOYSA-N,LC-ESI-Orbitrap,N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1,CC BY-NC,614,,Positive,Cyromazine_1,[M+H]+,9,167.1043,"{85.05116: 'Theoretical m/z 85.050869, Mass diff 0 (3.43 ppm), SMILES N=CNC(=N)N, Annotation [C2H6N4-H]+, Rule of HR True', 108.05576: 'Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True', 110.0462: 'Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True', 125.08251: 'Theoretical m/z 125.082172, Mass diff 0 (2.7 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True', 127.07288: 'Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True', 139.07271: 'Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True', 150.0777: 'Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True', 151.07292: 'Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True', 167.10403: 'Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C6H10N6,,0.7250975 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,LVQDKIWDGQRHTE-UHFFFAOYSA-N,LC-ESI-Orbitrap,N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1,CC BY-NC,946,,Positive,Cyromazine_2,[M+H]+,12,167.1043,"{108.05576: 'Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True', 110.0462: 'Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True', 112.06189: 'Theoretical m/z 112.061771, Mass diff 0 (1.06 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-H]+, Rule of HR True', 125.08213: 'Theoretical m/z 125.082172, Mass diff 0 (0.34 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True', 127.07288: 'Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True', 139.07271: 'Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True', 150.0777: 'Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True', 151.07292: 'Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True', 167.10403: 'Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C6H10N6,,1.057777 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,WXUZAHCNPWONDH-UHFFFAOYSA-N,LC-ESI-Orbitrap,CON=C(c1ccccc1COc1cc(C)ccc1C)C(=NC)O,CC BY-NC,7508,,Positive,Dimoxystrobin,[M+H]+,25,327.1716,"{89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 91.05465: 'Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 106.06546: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 116.0497: 'Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N', 117.0574: 'Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N', 118.06553: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 121.06523: 'Theoretical m/z 121.064792, Mass diff 0 (3.62 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-H]+, Rule of HR True', 121.08883: 'Theoretical m/z 121.089149, Mass diff 0 (0 ppm), Formula C8H11N', 134.06033: 'Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True', 135.08092: 'Theoretical m/z 135.080448, Mass diff 0 (3.5 ppm), SMILES O(C1=CC(=CC=C1C)C)C, Annotation [C9H12O-H]+, Rule of HR True', 148.07639: 'Theoretical m/z 148.075687, Mass diff 0.001 (4.75 ppm), SMILES OC(=NC)CC=1C=CC=CC1, Annotation [C9H11NO-H]+, Rule of HR True', 148.11266: 'Theoretical m/z 148.112074, Mass diff 0.001 (3.96 ppm), SMILES N(=CCC=1C=CC=CC1C)C, Annotation [C10H13N+H]+, Rule of HR True', 178.0778: 'Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10', 180.08119: 'Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N', 193.10162: 'Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13', 194.09711: 'Theoretical m/z 194.096974, Mass diff -0.001 (0 ppm), Formula C14H12N', 195.10469: 'Theoretical m/z 195.104799, Mass diff 0 (0 ppm), Formula C14H13N', 221.09647: 'Theoretical m/z 221.09664, Mass diff 0 (0 ppm), Formula C16H13O', 222.09152: 'Theoretical m/z 222.091889, Mass diff 0 (0 ppm), Formula C15H12NO'}",LC Orbitrap Fusion Tribrid MS,C19H22N2O3,,7.042906 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,DMYHGDXADUDKCQ-UHFFFAOYSA-N,LC-ESI-Orbitrap,CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C,CC BY-NC,11226,,Positive,Fenazaquin,[M+H]+,14,307.1813,"{91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 103.05439: 'Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True', 104.04984: 'Theoretical m/z 104.049472, Mass diff 0 (3.53 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True', 105.0702: 'Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True', 117.06997: 'Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True', 119.0857: 'Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True', 121.10135: 'Theoretical m/z 121.101179, Mass diff 0 (1.41 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12+H]+, Rule of HR True', 130.02905: 'Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES OCC=1C=CC=CC1N=C, Annotation [C8H9NO-5H]+, Rule of HR True', 131.08598: 'Theoretical m/z 131.085519, Mass diff 0 (3.52 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True', 133.10155: 'Theoretical m/z 133.101169, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-H]+, Rule of HR True', 145.10149: 'Theoretical m/z 145.101175, Mass diff 0 (2.17 ppm), SMILES C=1C=C(C=CC1CC)C(C)C, Annotation [C11H16-3H]+, Rule of HR True', 146.10915: 'Theoretical m/z 146.109, Mass diff 0 (1.03 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-2H]+, Rule of HR False', 147.05551: 'Theoretical m/z 147.055296, Mass diff 0 (1.46 ppm), SMILES OC1=NC=NC=2C=CC=CC12, Annotation [C8H6N2O+H]+, Rule of HR True', 161.13255: 'Theoretical m/z 161.13248, Mass diff 0 (0.43 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C20H22N2O,,7.977267 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,VDLGAVXLJYLFDH-UHFFFAOYSA-N,LC-ESI-Orbitrap,OC(=Nc1ccc(c(c1Cl)Cl)O)C1(C)CCCCC1,CC BY-NC,5614,,Positive,Fenhexamid,[M+H]+,6,302.0717,"{95.01299: 'Theoretical m/z 95.013304, Mass diff 0 (0 ppm), Formula C5H3O2', 97.10134: 'Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True', 142.00574: 'Theoretical m/z 142.00542, Mass diff 0 (2.25 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO-H]+, Rule of HR True', 143.0134: 'Theoretical m/z 143.013245, Mass diff 0 (1.08 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO]+, Rule of HR False', 177.98218: 'Theoretical m/z 177.982099, Mass diff 0 (0.45 ppm), SMILES ClC1=C(Cl)C(N)=CC=C1O, Annotation [C6H5Cl2NO+H]+, Rule of HR True', 302.0708: 'Theoretical m/z 302.070906, Mass diff 0 (0.35 ppm), SMILES ClC1=C(Cl)C(N=C(O)C2(C)CCCCC2)=CC=C1O, Annotation [C14H17Cl2NO2+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C14H17NO2Cl2,,6.679342 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,YYJNOYZRYGDPNH-UHFFFAOYSA-N,LC-ESI-Orbitrap,Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,CC BY-NC,10879,,Positive,Fenpyroximate,[M+H]+,90,422.2081,"{91.04206: 'Theoretical m/z 91.042199, Mass diff 0 (0 ppm), Formula C6H5N', 91.05465: 'Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 92.0498: 'Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N', 93.05774: 'Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N', 94.04169: 'Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False', 95.04953: 'Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 95.06073: 'Theoretical m/z 95.060375, Mass diff 0 (3.74 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2-H]+, Rule of HR True', 96.06861: 'Theoretical m/z 96.0682, Mass diff 0 (4.27 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2]+, Rule of HR False', 104.04984: 'Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N', 106.06546: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 107.02439: 'Theoretical m/z 107.024538, Mass diff 0 (0 ppm), Formula C5H3N2O', 107.04966: 'Theoretical m/z 107.049139, Mass diff 0.001 (4.87 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O+H]+, Rule of HR True', 109.04004: 'Theoretical m/z 109.039636, Mass diff 0 (3.71 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-3H]+, Rule of HR True', 110.0716: 'Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CCC(=NNC)C, Annotation [C5H11N3-3H]+, Rule of HR True', 111.05566: 'Theoretical m/z 111.055286, Mass diff 0 (3.37 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-H]+, Rule of HR True', 113.07121: 'Theoretical m/z 113.070936, Mass diff 0 (2.42 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O+H]+, Rule of HR True', 117.05774: 'Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N', 118.06553: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 121.07632: 'Theoretical m/z 121.076573, Mass diff 0 (0 ppm), Formula C7H9N2', 122.07175: 'Theoretical m/z 122.07127, Mass diff 0 (3.94 ppm), SMILES N=CC1=CN(N=C1C)C, Annotation [C6H9N3-H]+, Rule of HR True', 123.05569: 'Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=C(C(=NN1C)C)C, Annotation [C6H10N2O-3H]+, Rule of HR True', 124.05084: 'Theoretical m/z 124.050536, Mass diff 0 (2.45 ppm), SMILES ON=CCC(=NNC)C, Annotation [C5H11N3O-5H]+, Rule of HR True', 129.05762: 'Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N', 130.06567: 'Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N', 131.06102: 'Theoretical m/z 131.060923, Mass diff -0.001 (0 ppm), Formula C8H7N2', 131.07352: 'Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N', 132.04504: 'Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OCC=1C=CC=CC1)=C, Annotation [C8H9NO-3H]+, Rule of HR True', 135.04469: 'Theoretical m/z 135.044056, Mass diff 0.001 (4.7 ppm), SMILES O=C(O)C1=CC=C(C=C1)C, Annotation [C8H8O2-H]+, Rule of HR True', 136.05099: 'Theoretical m/z 136.050531, Mass diff 0 (3.38 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-3H]+, Rule of HR True', 138.06671: 'Theoretical m/z 138.066181, Mass diff 0.001 (3.83 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-H]+, Rule of HR True', 139.0507: 'Theoretical m/z 139.050752, Mass diff 0 (0 ppm), Formula C6H7N2O2', 141.05769: 'Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N', 142.0657: 'Theoretical m/z 142.065674, Mass diff -0.001 (0 ppm), Formula C10H8N', 143.06068: 'Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2', 143.07355: 'Theoretical m/z 143.073499, Mass diff -0.001 (0 ppm), Formula C10H9N', 144.0448: 'Theoretical m/z 144.044387, Mass diff 0 (2.87 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-5H]+, Rule of HR True', 144.06847: 'Theoretical m/z 144.068748, Mass diff 0 (0 ppm), Formula C9H8N2', 144.08099: 'Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N', 145.0527: 'Theoretical m/z 145.052212, Mass diff 0 (3.36 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-4H]+, Rule of HR False', 145.06537: 'Theoretical m/z 145.064798, Mass diff 0.001 (3.94 ppm), SMILES O(C=CCC)C=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True', 145.07661: 'Theoretical m/z 145.076573, Mass diff -0.001 (0 ppm), Formula C9H9N2', 146.06033: 'Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-3H]+, Rule of HR True', 146.08401: 'Theoretical m/z 146.084398, Mass diff 0 (0 ppm), Formula C9H10N2', 155.04976: 'Theoretical m/z 155.04969, Mass diff -0.001 (0 ppm), Formula C11H7O', 155.06065: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 156.06877: 'Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2', 157.0614: 'Theoretical m/z 157.061317, Mass diff -0.001 (0 ppm), Formula C6H9N2O3', 157.0762: 'Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2', 158.06033: 'Theoretical m/z 158.060037, Mass diff 0 (1.85 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-3H]+, Rule of HR True', 158.08434: 'Theoretical m/z 158.084398, Mass diff 0 (0 ppm), Formula C10H10N2', 159.06828: 'Theoretical m/z 159.067862, Mass diff 0 (2.63 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-2H]+, Rule of HR False', 159.09198: 'Theoretical m/z 159.092223, Mass diff 0 (0 ppm), Formula C10H11N2', 160.07613: 'Theoretical m/z 160.075687, Mass diff 0 (2.77 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-H]+, Rule of HR True', 169.07677: 'Theoretical m/z 169.076573, Mass diff -0.001 (0 ppm), Formula C11H9N2', 170.06049: 'Theoretical m/z 170.060042, Mass diff 0 (2.63 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-5H]+, Rule of HR True', 171.05582: 'Theoretical m/z 171.055292, Mass diff 0.001 (3.09 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-3H]+, Rule of HR True', 171.09184: 'Theoretical m/z 171.092223, Mass diff 0 (0 ppm), Formula C11H11N2', 172.07626: 'Theoretical m/z 172.075693, Mass diff 0.001 (3.3 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-3H]+, Rule of HR True', 172.08717: 'Theoretical m/z 172.087472, Mass diff 0 (0 ppm), Formula C10H10N3', 173.07166: 'Theoretical m/z 173.070942, Mass diff 0.001 (4.15 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-H]+, Rule of HR True', 174.07939: 'Theoretical m/z 174.078767, Mass diff 0.001 (3.58 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O]+, Rule of HR False', 174.10281: 'Theoretical m/z 174.103122, Mass diff 0 (0 ppm), Formula C10H12N3', 183.0555: 'Theoretical m/z 183.055282, Mass diff 0 (1.19 ppm), SMILES N=CC(=COC=1C=CC=CC1)C(=N)C, Annotation [C11H12N2O-5H]+, Rule of HR True', 185.0714: 'Theoretical m/z 185.070932, Mass diff 0 (2.53 ppm), SMILES N=1NC(OC=2C=CC=CC2)=C(C1C)C, Annotation [C11H12N2O-3H]+, Rule of HR True', 186.05576: 'Theoretical m/z 186.054961, Mass diff 0.001 (4.29 ppm), SMILES ON=CC(=COC=1C=CC=CC1)CC, Annotation [C11H13NO2-5H]+, Rule of HR True', 186.10275: 'Theoretical m/z 186.103122, Mass diff 0 (0 ppm), Formula C11H12N3', 187.08711: 'Theoretical m/z 187.086582, Mass diff 0.001 (2.82 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O-H]+, Rule of HR True', 188.08208: 'Theoretical m/z 188.081842, Mass diff 0 (1.27 ppm), SMILES N=CC=C(OC=1C=CC=CC1)N(N)C, Annotation [C10H13N3O-3H]+, Rule of HR True', 188.09454: 'Theoretical m/z 188.094407, Mass diff 0 (0.71 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O]+, Rule of HR False', 189.10245: 'Theoretical m/z 189.102232, Mass diff 0 (1.15 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O+H]+, Rule of HR True', 197.0715: 'Theoretical m/z 197.071488, Mass diff -0.001 (0 ppm), Formula C12H9N2O', 199.08707: 'Theoretical m/z 199.086593, Mass diff 0 (2.4 ppm), SMILES N=CC(=C(OC=1C=CC=CC1)NC)CC, Annotation [C12H16N2O-5H]+, Rule of HR True', 200.08215: 'Theoretical m/z 200.081836, Mass diff 0 (1.57 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O-H]+, Rule of HR True', 201.10309: 'Theoretical m/z 201.102237, Mass diff 0.001 (4.24 ppm), SMILES N1=C(C(=C(OC=2C=CC=CC2)N1C)C)C, Annotation [C12H14N2O-H]+, Rule of HR True', 202.09793: 'Theoretical m/z 202.097486, Mass diff 0 (2.19 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O+H]+, Rule of HR True', 214.09836: 'Theoretical m/z 214.097492, Mass diff 0.001 (4.05 ppm), SMILES N=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O-H]+, Rule of HR True', 230.09335: 'Theoretical m/z 230.092395, Mass diff 0.001 (4.15 ppm), SMILES ON=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O2-H]+, Rule of HR True', 366.14682: 'Theoretical m/z 366.145381, Mass diff -0.002 (0 ppm), Formula C20H20N3O4'}",LC Orbitrap Fusion Tribrid MS,C24H27N3O4,,7.825895 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,RLQJEEJISHYWON-UHFFFAOYSA-N,LC-ESI-Orbitrap,N#CCN=C(c1cnccc1C(F)(F)F)O,CC BY-NC,1609,,Positive,Flonicamid,[M+H]+,22,230.054,"{98.04052: 'Theoretical m/z 98.040602, Mass diff 0 (0 ppm), Formula C5H5FN', 101.01998: 'Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2', 126.03515: 'Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO', 128.0309: 'Theoretical m/z 128.030628, Mass diff 0 (2.13 ppm), SMILES FC(F)C=1C=CN=CC1, Annotation [C6H5F2N-H]+, Rule of HR True', 135.03584: 'Theoretical m/z 135.035851, Mass diff -0.001 (0 ppm), Formula C7H4FN2', 140.03102: 'Theoretical m/z 140.030633, Mass diff 0 (2.76 ppm), SMILES FC(F)C=1C=CN=CC1C, Annotation [C7H7F2N-3H]+, Rule of HR True', 144.02579: 'Theoretical m/z 144.026095, Mass diff 0 (0 ppm), Formula C6H4F2NO', 146.02148: 'Theoretical m/z 146.021213, Mass diff 0 (1.83 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N-H]+, Rule of HR True', 148.03722: 'Theoretical m/z 148.036863, Mass diff 0 (2.41 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N+H]+, Rule of HR True', 153.04604: 'Theoretical m/z 153.046416, Mass diff 0 (0 ppm), Formula C7H6FN2O', 155.04199: 'Theoretical m/z 155.041538, Mass diff 0 (2.92 ppm), SMILES FC(F)C=1C=CN=CC1C=N, Annotation [C7H6F2N2-H]+, Rule of HR True', 156.02586: 'Theoretical m/z 156.025552, Mass diff 0 (1.97 ppm), SMILES FC(F)C=1C=CN=CC1CO, Annotation [C7H7F2NO-3H]+, Rule of HR True', 164.03217: 'Theoretical m/z 164.032323, Mass diff 0 (0 ppm), Formula C6H5F3NO', 174.01654: 'Theoretical m/z 174.016673, Mass diff 0 (0 ppm), Formula C7H3F3NO', 175.0481: 'Theoretical m/z 175.047758, Mass diff 0 (1.95 ppm), SMILES FC(F)(F)C=1C=CN=CC1C=N, Annotation [C7H5F3N2+H]+, Rule of HR True', 176.0318: 'Theoretical m/z 176.031772, Mass diff 0 (0.16 ppm), SMILES FC(F)(F)C=1C=CN=CC1CO, Annotation [C7H6F3NO-H]+, Rule of HR True', 183.0369: 'Theoretical m/z 183.036447, Mass diff 0 (2.48 ppm), SMILES FC(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H8F2N2O-3H]+, Rule of HR True', 203.04269: 'Theoretical m/z 203.042667, Mass diff 0 (0.11 ppm), SMILES FC(F)(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H7F3N2O-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C9H6N3OF3,,1.603478 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,UFEODZBUAFNAEU-UHFFFAOYSA-N,LC-ESI-Orbitrap,CON=C(c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)C1=NOCCO1,CC BY-NC,7721,,Positive,Fluoxastrobin,[M+H]+,85,459.0882,"{90.03426: 'Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N', 93.0339: 'Theoretical m/z 93.033489, Mass diff 0 (4.42 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True', 95.04953: 'Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 104.04984: 'Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N', 105.04505: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 106.02911: 'Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO', 111.04436: 'Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2', 118.05279: 'Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2', 119.03689: 'Theoretical m/z 119.036566, Mass diff 0 (2.72 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-2H]+, Rule of HR False', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 122.04026: 'Theoretical m/z 122.040602, Mass diff 0 (0 ppm), Formula C7H5FN', 129.01041: 'Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC=1C=CC=CC1O, Annotation [C6H5ClO+H]+, Rule of HR True', 129.04503: 'Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2', 130.02905: 'Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES N(=C)COC=1C=CC=CC1, Annotation [C8H9NO-5H]+, Rule of HR True', 130.04021: 'Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3', 132.04463: 'Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True', 134.04034: 'Theoretical m/z 134.040602, Mass diff 0 (0 ppm), Formula C8H5FN', 138.011: 'Theoretical m/z 138.011052, Mass diff 0 (0 ppm), Formula C7H5ClN', 138.99483: 'Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1OC, Annotation [C7H7ClO-3H]+, Rule of HR True', 139.00627: 'Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2', 144.03229: 'Theoretical m/z 144.031811, Mass diff 0 (3.33 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-4H]+, Rule of HR False', 145.04005: 'Theoretical m/z 145.039636, Mass diff 0 (2.85 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-3H]+, Rule of HR True', 150.03526: 'Theoretical m/z 150.034967, Mass diff 0 (1.95 ppm), SMILES FCC(=N)OC=1C=CC=CC1, Annotation [C8H8FNO-3H]+, Rule of HR True', 151.00616: 'Theoretical m/z 151.006301, Mass diff 0 (0 ppm), Formula C7H4ClN2', 154.04019: 'Theoretical m/z 154.040522, Mass diff 0 (0 ppm), Formula C9H4N3', 157.04028: 'Theoretical m/z 157.039641, Mass diff 0.001 (4.07 ppm), SMILES N=CC(=NOC)C=1C=CC=CC1, Annotation [C9H10N2O-5H]+, Rule of HR True', 159.036: 'Theoretical m/z 159.035851, Mass diff -0.001 (0 ppm), Formula C9H4FN2', 160.02722: 'Theoretical m/z 160.027765, Mass diff 0 (0 ppm), Formula C5H7ClN3O', 161.03488: 'Theoretical m/z 161.035102, Mass diff 0 (0 ppm), Formula C8H5N2O2', 162.03548: 'Theoretical m/z 162.034967, Mass diff 0.001 (3.17 ppm), SMILES FC=C(N=C)OC=1C=CC=CC1, Annotation [C9H8FNO-3H]+, Rule of HR True', 162.04268: 'Theoretical m/z 162.043415, Mass diff 0 (0 ppm), Formula C5H9ClN3O', 162.0554: 'Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES OCC(=NOC)C=1C=CC=CC1, Annotation [C9H11NO2-3H]+, Rule of HR True', 163.00633: 'Theoretical m/z 163.006301, Mass diff -0.001 (0 ppm), Formula C8H4ClN2', 163.05046: 'Theoretical m/z 163.050752, Mass diff 0 (0 ppm), Formula C8H7N2O2', 164.03441: 'Theoretical m/z 164.034768, Mass diff 0 (0 ppm), Formula C8H6NO3', 168.00159: 'Theoretical m/z 168.00163, Mass diff -0.001 (0 ppm), Formula C8H4ClFN', 170.03549: 'Theoretical m/z 170.035437, Mass diff -0.001 (0 ppm), Formula C9H4N3O', 175.03069: 'Theoretical m/z 175.030211, Mass diff 0 (2.73 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-5H]+, Rule of HR True', 176.0387: 'Theoretical m/z 176.038037, Mass diff 0.001 (3.77 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-4H]+, Rule of HR False', 178.02998: 'Theoretical m/z 178.030432, Mass diff 0 (0 ppm), Formula C9H5FNO2', 179.00104: 'Theoretical m/z 179.001215, Mass diff 0 (0 ppm), Formula C8H4ClN2O', 183.99632: 'Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES FC=C(OC=1C=CC=CC1Cl)N, Annotation [C8H7ClFNO-3H]+, Rule of HR True', 188.03847: 'Theoretical m/z 188.038046, Mass diff 0 (2.25 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-2H]+, Rule of HR False', 189.04591: 'Theoretical m/z 189.045871, Mass diff 0 (0.2 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-H]+, Rule of HR True', 191.02574: 'Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO', 202.04166: 'Theoretical m/z 202.042352, Mass diff 0 (0 ppm), Formula C12H9ClN', 205.04123: 'Theoretical m/z 205.040775, Mass diff 0 (2.22 ppm), SMILES FC=1C(O)=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O2-H]+, Rule of HR True', 205.06093: 'Theoretical m/z 205.060764, Mass diff 0 (0.81 ppm), SMILES ON=C(C1=NOCCO1)C=2C=CC=CC2, Annotation [C10H10N2O3-H]+, Rule of HR True', 214.00674: 'Theoretical m/z 214.006565, Mass diff 0 (0.82 ppm), SMILES FC(=COC=1C=CC=CC1Cl)C(=N)O, Annotation [C9H7ClFNO2-H]+, Rule of HR True', 214.0412: 'Theoretical m/z 214.041665, Mass diff 0 (0 ppm), Formula C11H5FN3O', 216.05721: 'Theoretical m/z 216.058002, Mass diff 0 (0 ppm), Formula C13H11ClN', 218.03612: 'Theoretical m/z 218.03658, Mass diff 0 (0 ppm), Formula C10H5FN3O2', 223.00748: 'Theoretical m/z 223.0069, Mass diff 0.001 (2.6 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2Cl, Annotation [C10H6ClFN2O-H]+, Rule of HR True', 223.9912: 'Theoretical m/z 223.990905, Mass diff 0 (1.32 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)CO, Annotation [C10H9ClFNO2-5H]+, Rule of HR True', 225.05933: 'Theoretical m/z 225.059479, Mass diff 0 (0 ppm), Formula C11H11ClFN2', 228.04449: 'Theoretical m/z 228.044939, Mass diff 0 (0 ppm), Formula C16H6NO', 229.02827: 'Theoretical m/z 229.028206, Mass diff 0 (0.28 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-8H]+, Rule of HR False', 230.03622: 'Theoretical m/z 230.036031, Mass diff 0 (0.82 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-7H]+, Rule of HR True', 240.04454: 'Theoretical m/z 240.044939, Mass diff 0 (0 ppm), Formula C17H6NO', 241.05283: 'Theoretical m/z 241.053251, Mass diff 0 (0 ppm), Formula C14H10ClN2', 244.05261: 'Theoretical m/z 244.051675, Mass diff 0.001 (3.83 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C=NOC, Annotation [C12H10FN3O2-3H]+, Rule of HR True', 246.0312: 'Theoretical m/z 246.030949, Mass diff 0 (1.02 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C(=N)O, Annotation [C11H12FN3O3-7H]+, Rule of HR True', 251.06181: 'Theoretical m/z 251.062066, Mass diff 0 (0 ppm), Formula C15H8FN2O', 252.06947: 'Theoretical m/z 252.070378, Mass diff 0 (0 ppm), Formula C12H12ClFN3', 255.03178: 'Theoretical m/z 255.032516, Mass diff 0 (0 ppm), Formula C14H8ClN2O', 257.04721: 'Theoretical m/z 257.046941, Mass diff 0 (1.05 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C12H13FN4O2-7H]+, Rule of HR True', 266.01273: 'Theoretical m/z 266.013257, Mass diff 0 (0 ppm), Formula C11H6ClFN3O2', 274.06223: 'Theoretical m/z 274.06225, Mass diff 0 (0.07 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C(=NOC)CO, Annotation [C13H12FN3O3-3H]+, Rule of HR True', 277.06509: 'Theoretical m/z 277.065627, Mass diff 0 (0 ppm), Formula C13H11ClFN4', 278.07285: 'Theoretical m/z 278.073652, Mass diff 0 (0 ppm), Formula C18H13ClN', 279.05734: 'Theoretical m/z 279.056421, Mass diff 0.001 (3.29 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-3H]+, Rule of HR True', 280.06467: 'Theoretical m/z 280.064246, Mass diff 0 (1.52 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-2H]+, Rule of HR False', 304.0531: 'Theoretical m/z 304.053516, Mass diff 0 (1.37 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2-H]+, Rule of HR True', 306.0679: 'Theoretical m/z 306.069166, Mass diff 0.001 (4.14 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2+H]+, Rule of HR True', 313.04251: 'Theoretical m/z 313.04316, Mass diff 0 (0 ppm), Formula C18H11ClFO2', 315.03339: 'Theoretical m/z 315.0331, Mass diff 0 (0.92 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2Cl)OC=3C=CC=CC3, Annotation [C16H10ClFN2O2-H]+, Rule of HR True', 318.06851: 'Theoretical m/z 318.068567, Mass diff 0 (0 ppm), Formula C20H13ClNO', 331.0636: 'Theoretical m/z 331.064405, Mass diff 0.001 (2.43 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C)OC=3C=CC=CC3Cl, Annotation [C17H12ClFN2O2+H]+, Rule of HR True', 340.02972: 'Theoretical m/z 340.028344, Mass diff 0.001 (4.05 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-3H]+, Rule of HR True', 342.04449: 'Theoretical m/z 342.043995, Mass diff 0 (1.45 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-H]+, Rule of HR True', 367.03973: 'Theoretical m/z 367.03927, Mass diff 0 (1.25 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=N)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O2-3H]+, Rule of HR True', 383.03424: 'Theoretical m/z 383.034173, Mass diff 0 (0.17 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=NO)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O3-3H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C21H16N4O5ClF,,7.061409 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,PTCGDEVVHUXTMP-UHFFFAOYSA-N,LC-ESI-Orbitrap,CC(Oc1cccc(c1)N=C(c1ccccc1C(F)(F)F)O)C,CC BY-NC,3979,,Positive,Flutolanil,[M+H]+,12,324.1214,"{111.04436: 'Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2', 130.02905: 'Theoretical m/z 130.029289, Mass diff 0 (0 ppm), Formula C8H4NO', 145.02599: 'Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True', 166.06538: 'Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N', 173.02094: 'Theoretical m/z 173.021424, Mass diff 0 (0 ppm), Formula C8H4F3O', 194.0601: 'Theoretical m/z 194.060037, Mass diff 0 (0.32 ppm), SMILES OC1=CC=CC(N=CC=2C=CC=CC2)=C1, Annotation [C13H11NO-3H]+, Rule of HR True', 214.06641: 'Theoretical m/z 214.066817, Mass diff 0 (0 ppm), Formula C13H9FNO', 222.05511: 'Theoretical m/z 222.055503, Mass diff 0 (0 ppm), Formula C14H8NO2', 242.06139: 'Theoretical m/z 242.061732, Mass diff 0 (0 ppm), Formula C14H9FNO2', 262.06796: 'Theoretical m/z 262.067402, Mass diff 0.001 (2.13 ppm), SMILES FC(F)C=1C=CC=CC1C(O)=NC=2C=CC=C(O)C2, Annotation [C14H11F2NO2-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C17H16NO2F3,,6.193638 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,CIEXPHRYOLIQQD-ZDUSSCGKSA-N,LC-ESI-Orbitrap,COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C,CC BY-NC,3970,,Positive,Furalaxyl,[M+H]+,1,302.1392,"{95.01299: 'Theoretical m/z 95.01276, Mass diff 0 (2.42 ppm), SMILES O=CC=1OC=CC1, Annotation [C5H4O2-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C17H19NO4,,6.193638 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,PZBPKYOVPCNPJY-AWEZNQCLSA-N,LC-ESI-Orbitrap,C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,CC BY-NC,2732,,Positive,Imazalil,[M+H]+,17,297.0566,"{102.04659: 'Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6', 109.0761: 'Theoretical m/z 109.076573, Mass diff 0 (0 ppm), Formula C6H9N2', 122.99966: 'Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 141.0703: 'Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9', 149.01559: 'Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl', 158.97626: 'Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 172.99223: 'Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True', 175.03131: 'Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl', 186.97179: 'Theoretical m/z 186.9712, Mass diff 0.001 (3.15 ppm), SMILES ClC1=CC=C(C(Cl)=C1)COC, Annotation [C8H8Cl2O-3H]+, Rule of HR True', 200.98682: 'Theoretical m/z 200.986841, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(OC)C, Annotation [C9H10Cl2O-3H]+, Rule of HR True', 255.00883: 'Theoretical m/z 255.008655, Mass diff 0 (0.69 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)CN2C=NC=C2, Annotation [C11H10Cl2N2O-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C14H14N2OCl2,,3.913752 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,YWTYJOPNNQFBPC-UHFFFAOYSA-N,LC-ESI-Orbitrap,O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl,CC BY-NC,2109,,Positive,Imidacloprid,[M+H]+,36,256.0602,"{99.05553: 'Theoretical m/z 99.055838, Mass diff 0 (0 ppm), Formula C4H7N2O', 105.04505: 'Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-3H]+, Rule of HR True', 106.06546: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 107.06065: 'Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-H]+, Rule of HR True', 113.00283: 'Theoretical m/z 113.002679, Mass diff 0 (1.34 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN]+, Rule of HR False', 119.06059: 'Theoretical m/z 119.060373, Mass diff 0 (1.83 ppm), SMILES N=1C=CC=C(C1)CNC, Annotation [C7H10N2-3H]+, Rule of HR True', 120.05593: 'Theoretical m/z 120.056172, Mass diff 0 (0 ppm), Formula C6H6N3', 126.01085: 'Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True', 127.01869: 'Theoretical m/z 127.018327, Mass diff 0 (2.86 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN]+, Rule of HR False', 128.02625: 'Theoretical m/z 128.026152, Mass diff 0 (0.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN+H]+, Rule of HR True', 131.06062: 'Theoretical m/z 131.060378, Mass diff 0 (1.85 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-5H]+, Rule of HR True', 132.05562: 'Theoretical m/z 132.056172, Mass diff 0 (0 ppm), Formula C7H6N3', 133.076: 'Theoretical m/z 133.076028, Mass diff 0 (0.21 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-3H]+, Rule of HR True', 134.07159: 'Theoretical m/z 134.071822, Mass diff 0 (0 ppm), Formula C7H8N3', 141.02173: 'Theoretical m/z 141.021396, Mass diff 0 (2.37 ppm), SMILES ClC1=NC=C(C=C1)CN, Annotation [C6H7ClN2-H]+, Rule of HR True', 146.0717: 'Theoretical m/z 146.071273, Mass diff 0 (2.92 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-5H]+, Rule of HR True', 147.06651: 'Theoretical m/z 147.067071, Mass diff 0 (0 ppm), Formula C7H7N4', 148.08702: 'Theoretical m/z 148.086923, Mass diff 0 (0.66 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-3H]+, Rule of HR True', 158.07153: 'Theoretical m/z 158.071267, Mass diff 0 (1.66 ppm), SMILES N=1C=CC=C(C1)CN2C=NCC2, Annotation [C9H11N3-3H]+, Rule of HR True', 159.06667: 'Theoretical m/z 159.067071, Mass diff 0 (0 ppm), Formula C8H7N4', 166.01717: 'Theoretical m/z 166.016656, Mass diff 0.001 (3.09 ppm), SMILES ClC1=NC=C(C=C1)CNC=N, Annotation [C7H8ClN3-3H]+, Rule of HR True', 167.03738: 'Theoretical m/z 167.037057, Mass diff 0 (1.93 ppm), SMILES ClC1=NC=C(C=C1)CNCC, Annotation [C8H11ClN2-3H]+, Rule of HR True', 173.08266: 'Theoretical m/z 173.082177, Mass diff 0 (2.79 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-3H]+, Rule of HR True', 175.09782: 'Theoretical m/z 175.097828, Mass diff 0 (0.04 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-H]+, Rule of HR True', 180.03256: 'Theoretical m/z 180.032297, Mass diff 0 (1.46 ppm), SMILES ClC1=NC=C(C=C1)CN(C=N)C, Annotation [C8H10ClN3-3H]+, Rule of HR True', 181.02791: 'Theoretical m/z 181.027551, Mass diff 0 (1.98 ppm), SMILES ClC1=NC=C(C=C1)CNC(=N)N, Annotation [C7H9ClN4-3H]+, Rule of HR True', 191.09306: 'Theoretical m/z 191.093286, Mass diff 0 (0 ppm), Formula C9H11N4O', 194.04849: 'Theoretical m/z 194.047947, Mass diff 0.001 (2.8 ppm), SMILES ClC1=NC=C(C=C1)CN2C=NCC2, Annotation [C9H10ClN3-H]+, Rule of HR True', 209.05885: 'Theoretical m/z 209.058857, Mass diff 0 (0.03 ppm), SMILES ClC1=NC=C(C=C1)CN2C(=NCC2)N, Annotation [C9H11ClN4-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C9H10N5O2Cl,,3.079668 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,KWLVWJPJKJMCSH-JOCHJYFZSA-N,LC-ESI-Orbitrap,C#CCOC(c1ccc(cc1)Cl)C(=NCCc1ccc(c(c1)OC)OCC#C)O,CC BY-NC,7168,,Positive,Mandipropamid,[M+H]+,5,412.1314,"{204.10207: 'Theoretical m/z 204.101911, Mass diff 0 (0.78 ppm), SMILES C#CCOC1=CC=C(C=C1)CCN=CO, Annotation [C12H13NO2+H]+, Rule of HR True', 328.11053: 'Theoretical m/z 328.109877, Mass diff 0.001 (1.99 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C=C2, Annotation [C19H18ClNO2+H]+, Rule of HR True', 356.10495: 'Theoretical m/z 356.104786, Mass diff 0 (0.46 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C20H20ClNO3-H]+, Rule of HR True', 412.13226: 'Theoretical m/z 412.131025, Mass diff 0.001 (3 ppm), SMILES ClC1=CC=C(C=C1)C(OCC#C)C(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C23H22ClNO4+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C23H22NO4Cl,,6.964275 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,CIFWZNRJIBNXRE-UHFFFAOYSA-N,LC-ESI-Orbitrap,CC#Cc1nc(Nc2ccccc2)nc(c1)C,CC BY-NC,7089,,Positive,Mepanipyrim,[M+H]+,102,224.1185,"{89.03882: 'Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5', 90.03403: 'Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=C(C#CC)C=C, Annotation [C6H7N-3H]+, Rule of HR True', 91.04182: 'Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False', 91.05441: 'Theoretical m/z 91.054223, Mass diff 0 (2.05 ppm), SMILES C(#CCC=CC)C, Annotation [C7H10-3H]+, Rule of HR True', 92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 94.06544: 'Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True', 104.04984: 'Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-3H]+, Rule of HR True', 105.04505: 'Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True', 105.05748: 'Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-2H]+, Rule of HR False', 106.06546: 'Theoretical m/z 106.065128, Mass diff 0 (3.13 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-H]+, Rule of HR True', 107.06065: 'Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True', 107.07314: 'Theoretical m/z 107.072953, Mass diff 0 (1.75 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N]+, Rule of HR False', 115.05464: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.0497: 'Theoretical m/z 116.049476, Mass diff 0 (1.93 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-5H]+, Rule of HR True', 117.0574: 'Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-4H]+, Rule of HR False', 118.05279: 'Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2]+, Rule of HR False', 118.06553: 'Theoretical m/z 118.065126, Mass diff 0 (3.42 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-3H]+, Rule of HR True', 119.06059: 'Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2+H]+, Rule of HR True', 121.07632: 'Theoretical m/z 121.076025, Mass diff 0 (2.44 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2+H]+, Rule of HR True', 128.04958: 'Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N', 128.06239: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 129.04503: 'Theoretical m/z 129.044723, Mass diff 0 (2.38 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-5H]+, Rule of HR True', 129.05762: 'Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 130.04021: 'Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES C(#CC)C1=NC(=NC=C1)N, Annotation [C7H7N3-3H]+, Rule of HR True', 130.06528: 'Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N', 131.06062: 'Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES C(#CC)C1=NC=NC(=C1)C, Annotation [C8H8N2-H]+, Rule of HR True', 139.05466: 'Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7', 140.0497: 'Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N', 141.05769: 'Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N', 142.06525: 'Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N', 143.06068: 'Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True', 143.07307: 'Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N', 146.0717: 'Theoretical m/z 146.071277, Mass diff 0 (2.89 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)N, Annotation [C8H9N3-H]+, Rule of HR True', 153.06992: 'Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9', 154.06532: 'Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N', 155.06065: 'Theoretical m/z 155.060373, Mass diff 0 (1.79 ppm), SMILES C#CC=NCNC=1C=CC=CC1, Annotation [C10H10N2-3H]+, Rule of HR True', 156.06825: 'Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False', 156.08081: 'Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N', 157.0762: 'Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True', 158.08434: 'Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False', 159.09198: 'Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True', 166.06538: 'Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N', 167.06058: 'Theoretical m/z 167.060378, Mass diff 0 (1.21 ppm), SMILES C#CC(=NCNC=1C=CC=CC1)C, Annotation [C11H12N2-5H]+, Rule of HR True', 168.06824: 'Theoretical m/z 168.068203, Mass diff 0 (0.22 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-4H]+, Rule of HR False', 168.08109: 'Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N', 169.07619: 'Theoretical m/z 169.076028, Mass diff 0 (0.96 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-3H]+, Rule of HR True', 170.0968: 'Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N', 178.06569: 'Theoretical m/z 178.065674, Mass diff -0.001 (0 ppm), Formula C13H8N', 179.06082: 'Theoretical m/z 179.060923, Mass diff 0 (0 ppm), Formula C12H7N2', 180.08119: 'Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N', 181.07629: 'Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2', 182.08427: 'Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-4H]+, Rule of HR False', 182.09682: 'Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N', 183.09206: 'Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-3H]+, Rule of HR True', 184.08746: 'Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True', 184.09952: 'Theoretical m/z 184.099493, Mass diff 0 (0.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-2H]+, Rule of HR False', 190.06572: 'Theoretical m/z 190.065674, Mass diff -0.001 (0 ppm), Formula C14H8N', 191.06046: 'Theoretical m/z 191.060923, Mass diff 0 (0 ppm), Formula C13H7N2', 193.07642: 'Theoretical m/z 193.076018, Mass diff 0 (2.08 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-5H]+, Rule of HR True', 194.0717: 'Theoretical m/z 194.071277, Mass diff 0 (2.18 ppm), SMILES C#CC1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C12H9N3-H]+, Rule of HR True', 195.09225: 'Theoretical m/z 195.091668, Mass diff 0.001 (2.98 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-3H]+, Rule of HR True', 197.10789: 'Theoretical m/z 197.107319, Mass diff 0.001 (2.9 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-H]+, Rule of HR True', 205.07669: 'Theoretical m/z 205.076573, Mass diff -0.001 (0 ppm), Formula C14H9N2', 207.0918: 'Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2', 208.08714: 'Theoretical m/z 208.086918, Mass diff 0 (1.07 ppm), SMILES C(#CC)C1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C13H11N3-H]+, Rule of HR True', 222.10307: 'Theoretical m/z 222.103122, Mass diff 0 (0 ppm), Formula C14H12N3', 224.119: 'Theoretical m/z 224.118223, Mass diff 0.001 (3.47 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)NC=2C=CC=CC2, Annotation [C14H13N3+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C14H13N3,,6.936112 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,YKBZOVFACRVRJN-ZCFIWIBFSA-N,LC-ESI-Orbitrap,CN=C(NN(=O)=O)NCC1COCC1,CC BY-NC,1471,,Positive,Dinotefuran,[M+H]+,13,203.1141,"{100.0872: 'Theoretical m/z 100.086925, Mass diff 0 (2.75 ppm), SMILES N(=C(N)NCC)C, Annotation [C4H11N3-H]+, Rule of HR True', 112.08705: 'Theoretical m/z 112.086923, Mass diff 0 (1.13 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-3H]+, Rule of HR True', 114.10273: 'Theoretical m/z 114.102573, Mass diff 0 (1.38 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-H]+, Rule of HR True', 128.11842: 'Theoretical m/z 128.118229, Mass diff 0 (1.49 ppm), SMILES N(=C(N)NCCCC)C, Annotation [C6H15N3-H]+, Rule of HR True', 203.11415: 'Theoretical m/z 203.113859, Mass diff 0 (1.43 ppm), SMILES O=N(=O)NC(=NC)NCC1COCC1, Annotation [C7H14N4O3+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C7H14N4O3,,1.502809 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,MIFOMMKAVSCNKQ-UHFFFAOYSA-N,LC-ESI-Orbitrap,N#Cc1ccc(cc1)CC(=NN=C(Nc1ccc(cc1)OC(F)(F)F)O)c1cccc(c1)C(F)(F)F,CC BY-NC,8648,,Positive,Metaflumizone,[M+H]+,33,507.1251,"{89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 110.06045: 'Theoretical m/z 110.060041, Mass diff 0 (3.71 ppm), SMILES OC1=CC=C(N)C=C1, Annotation [C6H7NO+H]+, Rule of HR True', 116.0497: 'Theoretical m/z 116.049472, Mass diff 0 (1.96 ppm), SMILES N#CC1=CC=C(C=C1)C, Annotation [C8H7N-H]+, Rule of HR True', 128.04958: 'Theoretical m/z 128.049478, Mass diff 0 (0.8 ppm), SMILES N#CC1=CC=C(C=C1)CC, Annotation [C9H9N-3H]+, Rule of HR True', 159.04192: 'Theoretical m/z 159.041614, Mass diff 0 (1.92 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C, Annotation [C8H7F3-H]+, Rule of HR True', 171.04201: 'Theoretical m/z 171.04162, Mass diff 0 (2.28 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)CC, Annotation [C9H9F3-3H]+, Rule of HR True', 174.05289: 'Theoretical m/z 174.052504, Mass diff 0 (2.22 ppm), SMILES FC(F)(F)C=1C=CC=C(C=N)C1, Annotation [C8H6F3N+H]+, Rule of HR True', 176.03242: 'Theoretical m/z 176.031772, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO-H]+, Rule of HR True', 177.04025: 'Theoretical m/z 177.039597, Mass diff 0.001 (3.69 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO]+, Rule of HR False', 178.04784: 'Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True', 190.065: 'Theoretical m/z 190.065515, Mass diff 0 (0 ppm), Formula C6H9F5N', 191.07323: 'Theoretical m/z 191.073299, Mass diff 0 (0 ppm), Formula C9H8FN4', 204.02695: 'Theoretical m/z 204.027238, Mass diff 0 (0 ppm), Formula C8H5F3NO2', 219.09236: 'Theoretical m/z 219.091678, Mass diff 0.001 (3.11 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C=2C=CC=CC2, Annotation [C15H12N2-H]+, Rule of HR True', 220.05638: 'Theoretical m/z 220.057395, Mass diff 0 (0 ppm), Formula C12H8F2NO', 221.05324: 'Theoretical m/z 221.053236, Mass diff 0 (0.02 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NC(=N)O, Annotation [C8H7F3N2O2+H]+, Rule of HR True', 233.05731: 'Theoretical m/z 233.05781, Mass diff 0 (0 ppm), Formula C14H8F3', 238.06659: 'Theoretical m/z 238.066817, Mass diff 0 (0 ppm), Formula C15H9FNO', 240.06252: 'Theoretical m/z 240.063624, Mass diff 0.001 (0 ppm), Formula C12H9F3NO', 245.07082: 'Theoretical m/z 245.071329, Mass diff 0 (0 ppm), Formula C8H10F5N2O', 247.06392: 'Theoretical m/z 247.063129, Mass diff -0.001 (0 ppm), Formula C11H8FN4O2', 247.06705: 'Theoretical m/z 247.067151, Mass diff 0 (0 ppm), Formula C16H8FN2', 260.0687: 'Theoretical m/z 260.06817, Mass diff 0.001 (2.04 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)CC=2C=CC=CC2, Annotation [C15H12F3N-3H]+, Rule of HR True', 267.07318: 'Theoretical m/z 267.072839, Mass diff 0 (1.28 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)F, Annotation [C16H12F2N2-3H]+, Rule of HR True', 273.06406: 'Theoretical m/z 273.065101, Mass diff 0 (0 ppm), Formula C12H9F4N2O', 273.07617: 'Theoretical m/z 273.077086, Mass diff 0.001 (3.36 ppm), SMILES N#CC1=CC=C(C=C1)CC=NN=CNC2=CC=C(O)C=C2, Annotation [C16H14N4O-5H]+, Rule of HR True', 287.07932: 'Theoretical m/z 287.079059, Mass diff 0 (0.91 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)(F)F, Annotation [C16H11F3N2-H]+, Rule of HR True', 330.08609: 'Theoretical m/z 330.084888, Mass diff 0.001 (3.64 ppm), SMILES N#CC1=CC=C(C=C1)CC(=NN=CO)C2=CC=CC(=C2)C(F)(F)F, Annotation [C17H12F3N3O-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C24H16N4O2F6,,7.19479 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,ZQEIXNIJLIKNTD-LBPRGKRZSA-N,LC-ESI-Orbitrap,COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C,CC BY-NC,3592,,Positive,Metalaxyl,[M+H]+,24,280.1547,"{91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 105.06991: 'Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True', 117.0574: 'Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-4H]+, Rule of HR False', 118.06519: 'Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-3H]+, Rule of HR True', 119.0857: 'Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11', 120.081: 'Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True', 121.08883: 'Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False', 130.06528: 'Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N', 131.0731: 'Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N', 132.08089: 'Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N', 133.08878: 'Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N', 134.09659: 'Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N', 144.08099: 'Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N', 145.08881: 'Theoretical m/z 145.088604, Mass diff 0 (1.42 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-4H]+, Rule of HR False', 146.09682: 'Theoretical m/z 146.096429, Mass diff 0 (2.68 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True', 148.11217: 'Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True', 150.09151: 'Theoretical m/z 150.091337, Mass diff 0 (1.15 ppm), SMILES O=CNC=1C(=CC=CC1C)C, Annotation [C9H11NO+H]+, Rule of HR True', 158.0966: 'Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N', 160.11201: 'Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N', 162.12798: 'Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N', 164.10716: 'Theoretical m/z 164.106993, Mass diff 0 (1.02 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO+H]+, Rule of HR True', 192.13879: 'Theoretical m/z 192.138288, Mass diff 0 (2.61 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)C, Annotation [C12H17NO+H]+, Rule of HR True', 220.13348: 'Theoretical m/z 220.133213, Mass diff 0 (1.21 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)COC, Annotation [C13H19NO2-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C15H21NO4,,5.550616 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,HZJKXKUJVSEEFU-HNNXBMFYSA-N,LC-ESI-Orbitrap,CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,CC BY-NC,4181,,Positive,Myclobutanil,[M+H]+,18,289.1221,"{89.03882: 'Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 115.05431: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.06212: 'Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8', 125.01533: 'Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl', 128.04958: 'Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N', 130.06528: 'Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 149.01559: 'Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl', 150.0106: 'Theoretical m/z 150.010502, Mass diff 0 (0.66 ppm), SMILES N#CCC1=CC=C(Cl)C=C1, Annotation [C8H6ClN-H]+, Rule of HR True', 151.03107: 'Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl', 153.06992: 'Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9', 164.02652: 'Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN-H]+, Rule of HR True', 166.04185: 'Theoretical m/z 166.041807, Mass diff 0 (0.26 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN+H]+, Rule of HR True', 175.03131: 'Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl', 178.04208: 'Theoretical m/z 178.041797, Mass diff 0 (1.59 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)(C)C, Annotation [C10H10ClN-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C15H17N4Cl,,6.259462 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,UWVQIROCRJWDKL-UHFFFAOYSA-N,LC-ESI-Orbitrap,COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O,CC BY-NC,3029,,Positive,Oxadixyl,[M+H]+,7,279.1344,"{102.05517: 'Theoretical m/z 102.055503, Mass diff 0 (0 ppm), Formula C4H8NO2', 132.08089: 'Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N', 133.08878: 'Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N', 160.07613: 'Theoretical m/z 160.075693, Mass diff 0 (2.73 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO-3H]+, Rule of HR True', 192.10234: 'Theoretical m/z 192.101902, Mass diff 0 (2.28 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)COC, Annotation [C11H15NO2-H]+, Rule of HR True', 219.11325: 'Theoretical m/z 219.112802, Mass diff 0 (2.05 ppm), SMILES O=C(N(NC)C=1C(=CC=CC1C)C)COC, Annotation [C12H18N2O2-3H]+, Rule of HR True', 279.13367: 'Theoretical m/z 279.133924, Mass diff 0 (0.91 ppm), SMILES O=C1OCCN1N(C(=O)COC)C=2C(=CC=CC2C)C, Annotation [C14H18N2O4+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C14H18N2O4,,4.402048 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,TVLSRXXIMLFWEO-UHFFFAOYSA-N,LC-ESI-Orbitrap,CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,CC BY-NC,7968,,Positive,Prochloraz,[M+H]+,3,376.0388,"{265.95453: 'Theoretical m/z 265.953693, Mass diff 0.001 (3.15 ppm), SMILES O=CNCCOC=1C(Cl)=CC(Cl)=CC1Cl, Annotation [C9H8Cl3NO2-H]+, Rule of HR True', 308.00125: 'Theoretical m/z 308.000629, Mass diff 0.001 (2.02 ppm), SMILES O=CN(CCOC=1C(Cl)=CC(Cl)=CC1Cl)CCC, Annotation [C12H14Cl3NO2-H]+, Rule of HR True', 376.03964: 'Theoretical m/z 376.038099, Mass diff 0.002 (4.1 ppm), SMILES O=C(N1C=NC=C1)N(CCOC=2C(Cl)=CC(Cl)=CC2Cl)CCC, Annotation [C15H16Cl3N3O2+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C15H16N3O2Cl3,,7.089308 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,ISEUFVQQFVOBCY-UHFFFAOYSA-N,LC-ESI-Orbitrap,COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1,CC BY-NC,2214,,Positive,Prometon_1,[M+H]+,16,226.1667,"{85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 85.07622: 'Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True', 86.03511: 'Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O', 96.05572: 'Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3', 97.03974: 'Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O', 99.06665: 'Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4', 100.05066: 'Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True', 114.06643: 'Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True', 128.08185: 'Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True', 142.07253: 'Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True', 168.0881: 'Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True', 170.10394: 'Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True', 184.11964: 'Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C10H19N5O,,3.185351 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,ISEUFVQQFVOBCY-UHFFFAOYSA-N,LC-ESI-Orbitrap,COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1,CC BY-NC,2376,,Positive,Prometon_2,[M+H]+,22,226.1663,"{85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 85.07622: 'Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True', 86.03511: 'Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O', 96.05572: 'Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3', 97.03974: 'Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O', 99.06665: 'Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4', 100.05066: 'Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True', 113.0825: 'Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4', 114.06643: 'Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True', 125.0461: 'Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1NC(=NCN1)OC, Annotation [C4H8N4O-3H]+, Rule of HR True', 127.09787: 'Theoretical m/z 127.097828, Mass diff 0 (0.33 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-H]+, Rule of HR True', 128.08185: 'Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True', 142.07253: 'Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True', 153.07755: 'Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True', 168.0881: 'Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True', 170.10394: 'Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True', 184.11964: 'Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True', 226.16615: 'Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NC(C)C)NC(=NC(C)C)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C10H19N5O,,3.288845 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,QHMTXANCGGJZRX-UHFFFAOYSA-N,LC-ESI-Orbitrap,CC1=NN=C(N(C1)N=Cc1cccnc1)O,CC BY-NC,1328,,Positive,Pymetrozine,[M+H]+,2,218.1044,"{96.04461: 'Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO', 105.04506: 'Theoretical m/z 105.044727, Mass diff 0 (3.17 ppm), SMILES N=CC=1C=NC=CC1, Annotation [C6H6N2-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C10H11N5O,,1.373368 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,YPCALTGLHFLNGA-UHFFFAOYSA-N,LC-ESI-Orbitrap,OC(=Nc1ccccc1)C1=C(C)OCCC1,CC BY-NC,3243,,Positive,Pyracarbolid,[M+H]+,8,218.1182,"{95.04928: 'Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1C=C(C)CCC1, Annotation [C6H10O-3H]+, Rule of HR True', 97.02871: 'Theoretical m/z 97.028403, Mass diff 0 (3.16 ppm), SMILES OCC=C(OC)C, Annotation [C5H10O2-5H]+, Rule of HR True', 97.06489: 'Theoretical m/z 97.064792, Mass diff 0 (1.01 ppm), SMILES O1C(=CCCC1)C, Annotation [C6H10O-H]+, Rule of HR True', 107.04936: 'Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O', 125.05998: 'Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2'}",LC Orbitrap Fusion Tribrid MS,C13H15NO2,,4.72542 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,ZLIBICFPKPWGIZ-UHFFFAOYSA-N,LC-ESI-Orbitrap,Cc1cc(C)nc(n1)Nc1ccccc1,CC BY-NC,3684,,Positive,Pyrimethanil,[M+H]+,43,200.1186,"{91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 105.04505: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 107.06065: 'Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True', 115.05464: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.0497: 'Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N', 117.0574: 'Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N', 118.05279: 'Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-2H]+, Rule of HR False', 118.06519: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 119.06059: 'Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-H]+, Rule of HR True', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 131.06062: 'Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True', 132.08089: 'Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N', 139.05466: 'Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7', 140.0497: 'Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N', 141.05769: 'Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N', 142.06525: 'Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N', 143.06068: 'Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True', 143.07307: 'Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N', 154.06532: 'Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N', 155.06065: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 156.06825: 'Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False', 156.08081: 'Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N', 158.08434: 'Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False', 158.0966: 'Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N', 159.09198: 'Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True', 166.06538: 'Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N', 168.06824: 'Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False', 173.10771: 'Theoretical m/z 173.107319, Mass diff 0 (2.26 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-H]+, Rule of HR True', 181.07629: 'Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2', 182.08427: 'Theoretical m/z 182.084398, Mass diff 0 (0 ppm), Formula C12H10N2', 183.09206: 'Theoretical m/z 183.092223, Mass diff 0 (0 ppm), Formula C12H11N2', 184.08679: 'Theoretical m/z 184.086918, Mass diff 0 (0.69 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True', 198.10313: 'Theoretical m/z 198.103122, Mass diff -0.001 (0 ppm), Formula C12H12N3', 200.11862: 'Theoretical m/z 200.118223, Mass diff 0 (1.98 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C12H13N3,,5.598423 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,NHDHVHZZCFYRSB-INIZCTEOSA-N,LC-ESI-Orbitrap,CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,CC BY-NC,10159,,Positive,Pyriproxyfen,[M+H]+,21,322.1441,"{91.05465: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 95.04953: 'Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 96.04461: 'Theoretical m/z 96.044393, Mass diff 0 (2.25 ppm), SMILES OC1=NC=CC=C1, Annotation [C5H5NO+H]+, Rule of HR True', 105.0702: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 115.05464: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 119.04944: 'Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O', 128.06239: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 133.06531: 'Theoretical m/z 133.064798, Mass diff 0.001 (3.85 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-3H]+, Rule of HR True', 134.07285: 'Theoretical m/z 134.072623, Mass diff 0 (1.69 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-2H]+, Rule of HR False', 141.07028: 'Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9', 153.07043: 'Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9', 157.06509: 'Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O', 181.06517: 'Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O', 185.05991: 'Theoretical m/z 185.059711, Mass diff 0 (1.07 ppm), SMILES OC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C12H10O2-H]+, Rule of HR True', 194.07315: 'Theoretical m/z 194.073165, Mass diff -0.001 (0 ppm), Formula C14H10O', 199.07576: 'Theoretical m/z 199.075351, Mass diff 0 (2.05 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(OC)C=C2, Annotation [C13H12O2-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C20H19NO3,,7.483148 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,BCTQJXQXJVLSIG-UHFFFAOYSA-N,LC-ESI-Orbitrap,CC(Oc1cccc(c1)N=C(c1ccccc1C)O)C,CC BY-NC,5448,,Positive,Mepronil,[M+H]+,8,270.1492,"{91.05465: 'Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 107.04936: 'Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O-H]+, Rule of HR True', 108.0449: 'Theoretical m/z 108.044391, Mass diff 0.001 (4.71 ppm), SMILES OC1=CC=CC(N)=C1, Annotation [C6H7NO-H]+, Rule of HR True', 109.0651: 'Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O+H]+, Rule of HR True', 111.04436: 'Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2', 119.04979: 'Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O', 136.03949: 'Theoretical m/z 136.03931, Mass diff 0 (1.32 ppm), SMILES OC=NC=1C=CC=C(O)C1, Annotation [C7H7NO2-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C17H19NO2,,6.63015 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,PUYXTUJWRLOUCW-PQUAAJSLSA-N,LC-ESI-Orbitrap,CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC,CC BY-NC,3190,,Positive,Spiroxamine_2,[M+H]+,4,298.2747,"{100.11219: 'Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True', 102.09142: 'Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True', 126.12786: 'Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True', 144.13857: 'Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C18H35NO2,,4.628222 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,ZZYSLNWGKKDOML-UHFFFAOYSA-N,LC-ESI-Orbitrap,CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C,CC BY-NC,8797,,Positive,Tebufenpyrad,[M+H]+,17,334.1692,"{90.01088: 'Theoretical m/z 90.010502, Mass diff 0 (4.2 ppm), SMILES ClC=CNC, Annotation [C3H6ClN-H]+, Rule of HR True', 91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 105.0702: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 107.08593: 'Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11', 117.02172: 'Theoretical m/z 117.021398, Mass diff 0 (2.75 ppm), SMILES ClC=1C=NN(C1)C, Annotation [C4H5ClN2+H]+, Rule of HR True', 117.06997: 'Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True', 119.0857: 'Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True', 130.02946: 'Theoretical m/z 130.029221, Mass diff 0 (1.84 ppm), SMILES ClC1=CNN=C1CC, Annotation [C5H7ClN2]+, Rule of HR False', 131.08559: 'Theoretical m/z 131.085519, Mass diff 0 (0.54 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True', 132.09351: 'Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False', 145.05318: 'Theoretical m/z 145.052702, Mass diff 0 (3.3 ppm), SMILES ClC1=CN(N=C1CC)C, Annotation [C6H9ClN2+H]+, Rule of HR True', 145.10149: 'Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13', 147.11679: 'Theoretical m/z 147.116825, Mass diff 0 (0.24 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True', 171.03239: 'Theoretical m/z 171.031971, Mass diff 0 (2.45 ppm), SMILES O=CC1=C(Cl)C(=NN1C)CC, Annotation [C7H9ClN2O-H]+, Rule of HR True', 188.05853: 'Theoretical m/z 188.058515, Mass diff 0 (0.08 ppm), SMILES O=C(N)C1=C(Cl)C(=NN1C)CC, Annotation [C7H10ClN3O+H]+, Rule of HR True', 200.05861: 'Theoretical m/z 200.058521, Mass diff 0 (0.45 ppm), SMILES O=C(NC)C1=C(Cl)C(=NN1C)CC, Annotation [C8H12ClN3O-H]+, Rule of HR True', 334.16821: 'Theoretical m/z 334.168074, Mass diff 0 (0.41 ppm), SMILES O=C(NCC1=CC=C(C=C1)C(C)(C)C)C2=C(Cl)C(=NN2C)CC, Annotation [C18H24ClN3O+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C18H24N3OCl,,7.223254 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,BCQMBFHBDZVHKU-UHFFFAOYSA-N,LC-ESI-Orbitrap,CCN=c1nc([nH]c(n1)OC)NC(C)(C)C,CC BY-NC,2214,,Positive,Terbumeton_1,[M+H]+,16,226.1667,"{85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 85.07622: 'Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True', 86.03511: 'Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O', 96.05572: 'Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True', 97.03974: 'Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True', 99.06665: 'Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4', 100.05066: 'Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3', 114.06643: 'Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True', 128.08185: 'Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True', 142.07253: 'Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True', 168.0881: 'Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True', 170.10394: 'Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True', 184.11964: 'Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C10H19N5O,,3.185351 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,BCQMBFHBDZVHKU-UHFFFAOYSA-N,LC-ESI-Orbitrap,CCN=c1nc([nH]c(n1)OC)NC(C)(C)C,CC BY-NC,2376,,Positive,Terbumeton_2,[M+H]+,22,226.1663,"{85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 85.07622: 'Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True', 86.03511: 'Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O', 96.05572: 'Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True', 97.03974: 'Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True', 99.06665: 'Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4', 100.05066: 'Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3', 113.0825: 'Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True', 114.06643: 'Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True', 125.0461: 'Theoretical m/z 125.045787, Mass diff 0 (2.5 ppm), SMILES N=C1N=CNC(=N1)OC, Annotation [C4H6N4O-H]+, Rule of HR True', 127.09787: 'Theoretical m/z 127.098371, Mass diff 0 (0 ppm), Formula C5H11N4', 128.08185: 'Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True', 142.07253: 'Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True', 153.07755: 'Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES N1=CNC(=NC1=NCC)OC, Annotation [C6H10N4O-H]+, Rule of HR True', 168.0881: 'Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True', 170.10394: 'Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True', 184.11964: 'Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True', 226.16615: 'Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(N=C(NC1OC)NC(C)(C)C)=NCC, Annotation [C10H19N5O+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C10H19N5O,,3.288845 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,WURBVZBTWMNKQT-ZDUSSCGKSA-N,LC-ESI-Orbitrap,O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,CC BY-NC,4753,,Positive,Triadimefon,[M+H]+,34,294.101,"{91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 93.03366: 'Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True', 94.04145: 'Theoretical m/z 94.041314, Mass diff 0 (1.45 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False', 95.04928: 'Theoretical m/z 95.049139, Mass diff 0 (1.48 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 103.03109: 'Theoretical m/z 103.031453, Mass diff 0 (0 ppm), Formula C5H8Cl', 105.04505: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 107.04936: 'Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O', 109.0651: 'Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O', 110.03504: 'Theoretical m/z 110.034885, Mass diff 0 (1.41 ppm), SMILES O=CCN1N=CN=C1, Annotation [C4H5N3O-H]+, Rule of HR True', 110.99978: 'Theoretical m/z 110.999607, Mass diff 0 (1.56 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl-H]+, Rule of HR True', 111.04436: 'Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2', 113.0154: 'Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True', 119.04944: 'Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O', 119.06059: 'Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2', 120.05734: 'Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O', 121.03985: 'Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O', 125.01533: 'Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl', 126.99488: 'Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True', 127.03099: 'Theoretical m/z 127.031453, Mass diff 0 (0 ppm), Formula C7H8Cl', 129.01041: 'Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True', 133.10155: 'Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 139.00583: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2', 141.0105: 'Theoretical m/z 141.010166, Mass diff 0 (2.37 ppm), SMILES ClC1=CC=C(OC)C=C1, Annotation [C7H7ClO-H]+, Rule of HR True', 146.07265: 'Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O', 147.08089: 'Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O', 155.02592: 'Theoretical m/z 155.026368, Mass diff 0 (0 ppm), Formula C8H8ClO', 159.02092: 'Theoretical m/z 159.021282, Mass diff 0 (0 ppm), Formula C7H8ClO2', 161.09631: 'Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O', 175.07544: 'Theoretical m/z 175.075905, Mass diff 0 (0 ppm), Formula C11H11O2', 190.09877: 'Theoretical m/z 190.098837, Mass diff 0 (0.35 ppm), SMILES O=C(COC=1C=CC=CC1)C(C)(C)C, Annotation [C12H16O2-2H]+, Rule of HR False', 197.073: 'Theoretical m/z 197.073318, Mass diff 0 (0 ppm), Formula C11H14ClO'}",LC Orbitrap Fusion Tribrid MS,C14H16N3O2Cl,,6.495691 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,ONCZDRURRATYFI-UHFFFAOYSA-N,LC-ESI-Orbitrap,CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC,CC BY-NC,8085,,Positive,Trifloxystrobin,[M+H]+,20,409.1378,"{89.03905: 'Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5', 91.05465: 'Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 105.07049: 'Theoretical m/z 105.070425, Mass diff -0.001 (0 ppm), Formula C8H9', 116.05004: 'Theoretical m/z 116.049478, Mass diff 0.001 (4.84 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-3H]+, Rule of HR True', 117.05774: 'Theoretical m/z 117.057303, Mass diff 0 (3.73 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-2H]+, Rule of HR False', 118.06553: 'Theoretical m/z 118.065128, Mass diff 0 (3.41 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-H]+, Rule of HR True', 119.04944: 'Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O', 130.06567: 'Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N', 131.07352: 'Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N', 132.04504: 'Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True', 132.08128: 'Theoretical m/z 132.081324, Mass diff -0.001 (0 ppm), Formula C9H10N', 134.06033: 'Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True', 145.02644: 'Theoretical m/z 145.025959, Mass diff 0 (3.32 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True', 146.06033: 'Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-3H]+, Rule of HR True', 147.06844: 'Theoretical m/z 147.067862, Mass diff 0.001 (3.93 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-2H]+, Rule of HR False', 163.03706: 'Theoretical m/z 163.037074, Mass diff -0.001 (0 ppm), Formula C7H6F3O', 173.03255: 'Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2', 186.05302: 'Theoretical m/z 186.052509, Mass diff 0.001 (2.75 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)C, Annotation [C9H8F3N-H]+, Rule of HR True', 206.08214: 'Theoretical m/z 206.081165, Mass diff 0.001 (4.73 ppm), SMILES O=C(OC)C(=NOC)C=1C=CC=CC1C, Annotation [C11H13NO3-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C20H19N2O4F3,,7.117416 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,SOUGWDPPRBKJEX-AWEZNQCLSA-N,LC-ESI-Orbitrap,CCC(C(=O)CCl)(N=C(c1cc(Cl)c(c(c1)Cl)C)O)C,CC BY-NC,7511,,Positive,Zoxamide,[M+H]+,7,336.0327,"{122.99966: 'Theoretical m/z 122.999605, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True', 158.97681: 'Theoretical m/z 158.976276, Mass diff 0.001 (3.36 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2-H]+, Rule of HR True', 160.99211: 'Theoretical m/z 160.991926, Mass diff 0 (1.14 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2+H]+, Rule of HR True', 176.98717: 'Theoretical m/z 176.986845, Mass diff 0 (1.84 ppm), SMILES ClC=1C=C(Cl)C=C(C1)CO, Annotation [C7H6Cl2O+H]+, Rule of HR True', 186.97179: 'Theoretical m/z 186.971745, Mass diff -0.001 (0 ppm), Formula C8H5Cl2O', 203.99802: 'Theoretical m/z 203.99774, Mass diff 0 (1.37 ppm), SMILES ClC=1C=C(C=C(Cl)C1C)C(=N)O, Annotation [C8H7Cl2NO+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C14H16Cl3NO2,,7.042906 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,WRPIRSINYZBGPK-UHFFFAOYSA-N,LC-ESI-Orbitrap,Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl,CC BY-NC,10658,,Positive,Quinoxyfen,[M+H]+,28,308.0046,"{113.04024: 'Theoretical m/z 113.039717, Mass diff 0.001 (4.63 ppm), SMILES FC1=CC=C(O)C=C1, Annotation [C6H5FO+H]+, Rule of HR True', 123.00003: 'Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl', 133.05254: 'Theoretical m/z 133.052764, Mass diff 0 (0 ppm), Formula C8H7NO', 150.01109: 'Theoretical m/z 150.011052, Mass diff -0.001 (0 ppm), Formula C8H5ClN', 162.01112: 'Theoretical m/z 162.010502, Mass diff 0.001 (3.82 ppm), SMILES ClC1=CC=C2C=CC=NC2=C1, Annotation [C9H6ClN-H]+, Rule of HR True', 168.02145: 'Theoretical m/z 168.021617, Mass diff 0 (0 ppm), Formula C8H7ClNO', 183.97221: 'Theoretical m/z 183.972079, Mass diff -0.001 (0 ppm), Formula C8H4Cl2N', 184.97952: 'Theoretical m/z 184.979417, Mass diff -0.001 (0 ppm), Formula C11H2ClO', 196.98022: 'Theoretical m/z 196.979356, Mass diff 0.001 (4.39 ppm), SMILES ClC1=CC(Cl)=C2C=CC=NC2=C1, Annotation [C9H5Cl2N]+, Rule of HR False', 210.0717: 'Theoretical m/z 210.071903, Mass diff 0 (0 ppm), Formula C14H9FN', 213.98238: 'Theoretical m/z 213.982099, Mass diff 0 (1.31 ppm), SMILES ClC=1C=C(Cl)C2=C(O)C=CN=C2C1, Annotation [C9H5Cl2NO+H]+, Rule of HR True', 217.02182: 'Theoretical m/z 217.022031, Mass diff 0 (0 ppm), Formula C13H7ClF', 219.02536: 'Theoretical m/z 219.024618, Mass diff -0.001 (0 ppm), Formula C15H4FO', 238.06659: 'Theoretical m/z 238.066272, Mass diff 0 (1.33 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=CC=CC32)C=C1, Annotation [C15H10FNO-H]+, Rule of HR True', 244.03317: 'Theoretical m/z 244.03293, Mass diff -0.001 (0 ppm), Formula C14H8ClFN', 254.03786: 'Theoretical m/z 254.036716, Mass diff 0.001 (4.5 ppm), SMILES ClC=1C=CC=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H10ClNO-H]+, Rule of HR True', 272.02798: 'Theoretical m/z 272.027301, Mass diff 0.001 (2.49 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=CC32)C=C1, Annotation [C15H9ClFNO-H]+, Rule of HR True', 280.00934: 'Theoretical m/z 280.009608, Mass diff 0 (0 ppm), Formula C14H9Cl2FN', 287.99789: 'Theoretical m/z 287.99776, Mass diff 0 (0.45 ppm), SMILES ClC=1C=C(Cl)C=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H9Cl2NO-H]+, Rule of HR True', 308.00415: 'Theoretical m/z 308.003981, Mass diff 0 (0.55 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=C(Cl)C32)C=C1, Annotation [C15H8Cl2FNO+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C15H8NOCl2F,,7.693292 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,JUVIOZPCNVVQFO-NDXORKPFSA-N,LC-ESI-Orbitrap,COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C,CC BY-NC,10564,,Positive,Rotenone,[M+H]+,118,395.1498,"{91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 94.04169: 'Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False', 95.04953: 'Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 96.05724: 'Theoretical m/z 96.057515, Mass diff 0 (0 ppm), Formula C6H8O', 103.05439: 'Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7', 105.0702: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 107.04936: 'Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True', 108.05726: 'Theoretical m/z 108.056969, Mass diff 0 (2.69 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O]+, Rule of HR False', 109.0651: 'Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O+H]+, Rule of HR True', 115.05464: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 118.04178: 'Theoretical m/z 118.041319, Mass diff 0 (3.9 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-2H]+, Rule of HR False', 119.04944: 'Theoretical m/z 119.049144, Mass diff 0 (2.48 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-H]+, Rule of HR True', 119.0857: 'Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11', 121.06523: 'Theoretical m/z 121.064794, Mass diff 0 (3.6 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O+H]+, Rule of HR True', 122.03665: 'Theoretical m/z 122.036231, Mass diff 0 (3.44 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-2H]+, Rule of HR False', 123.04434: 'Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-H]+, Rule of HR True', 124.05232: 'Theoretical m/z 124.051881, Mass diff 0 (3.54 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2]+, Rule of HR False', 125.05998: 'Theoretical m/z 125.059706, Mass diff 0 (2.19 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2+H]+, Rule of HR True', 128.06239: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 131.04935: 'Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O', 132.05725: 'Theoretical m/z 132.057515, Mass diff 0 (0 ppm), Formula C9H8O', 133.02864: 'Theoretical m/z 133.028411, Mass diff 0 (1.72 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-5H]+, Rule of HR True', 133.06488: 'Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O', 135.04427: 'Theoretical m/z 135.044061, Mass diff 0 (1.55 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-3H]+, Rule of HR True', 135.08092: 'Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O', 136.05228: 'Theoretical m/z 136.051886, Mass diff 0 (2.9 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-2H]+, Rule of HR False', 137.05997: 'Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-H]+, Rule of HR True', 139.07579: 'Theoretical m/z 139.075361, Mass diff 0 (3.08 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2+H]+, Rule of HR True', 141.07028: 'Theoretical m/z 141.069869, Mass diff 0 (2.91 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-5H]+, Rule of HR True', 143.08594: 'Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-3H]+, Rule of HR True', 145.0649: 'Theoretical m/z 145.064792, Mass diff 0 (0.74 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O-H]+, Rule of HR True', 147.04451: 'Theoretical m/z 147.044056, Mass diff 0 (3.09 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2-H]+, Rule of HR True', 147.08089: 'Theoretical m/z 147.080442, Mass diff 0 (3.04 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O+H]+, Rule of HR True', 148.0522: 'Theoretical m/z 148.051881, Mass diff 0 (2.16 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2]+, Rule of HR False', 149.02341: 'Theoretical m/z 149.023315, Mass diff 0 (0.64 ppm), SMILES OC1=CC=C(OC)C=C1OC, Annotation [C8H10O3-5H]+, Rule of HR True', 149.06003: 'Theoretical m/z 149.059706, Mass diff 0 (2.18 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2+H]+, Rule of HR True', 150.06783: 'Theoretical m/z 150.06808, Mass diff 0 (0 ppm), Formula C9H10O2', 151.03905: 'Theoretical m/z 151.038965, Mass diff 0 (0.57 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-3H]+, Rule of HR True', 151.07541: 'Theoretical m/z 151.075905, Mass diff 0 (0 ppm), Formula C9H11O2', 152.04688: 'Theoretical m/z 152.04679, Mass diff 0 (0.59 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-2H]+, Rule of HR False', 153.05467: 'Theoretical m/z 153.054615, Mass diff 0 (0.36 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-H]+, Rule of HR True', 155.0705: 'Theoretical m/z 155.070265, Mass diff 0 (1.52 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3+H]+, Rule of HR True', 155.08604: 'Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11', 157.06509: 'Theoretical m/z 157.064798, Mass diff 0 (1.86 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O-3H]+, Rule of HR True', 157.10156: 'Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13', 159.0446: 'Theoretical m/z 159.044061, Mass diff 0.001 (3.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-3H]+, Rule of HR True', 160.05222: 'Theoretical m/z 160.051886, Mass diff 0 (2.09 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-2H]+, Rule of HR False', 161.02338: 'Theoretical m/z 161.023324, Mass diff 0 (0.35 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-3H]+, Rule of HR True', 161.0601: 'Theoretical m/z 161.059711, Mass diff 0 (2.41 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-H]+, Rule of HR True', 161.09631: 'Theoretical m/z 161.096098, Mass diff 0 (1.32 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O+H]+, Rule of HR True', 162.0676: 'Theoretical m/z 162.067536, Mass diff 0 (0.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2]+, Rule of HR False', 163.03929: 'Theoretical m/z 163.038974, Mass diff 0 (1.94 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-H]+, Rule of HR True', 163.07561: 'Theoretical m/z 163.075361, Mass diff 0 (1.53 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2+H]+, Rule of HR True', 164.04738: 'Theoretical m/z 164.046795, Mass diff 0.001 (3.57 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-4H]+, Rule of HR False', 165.05518: 'Theoretical m/z 165.05462, Mass diff 0.001 (3.39 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-3H]+, Rule of HR True', 165.09103: 'Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES O(C1=CC=C2C(OCCC2)=C1)C, Annotation [C10H12O2+H]+, Rule of HR True', 167.03391: 'Theoretical m/z 167.034434, Mass diff 0 (0 ppm), Formula C8H7O4', 167.07042: 'Theoretical m/z 167.07027, Mass diff 0 (0.9 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-H]+, Rule of HR True', 169.06497: 'Theoretical m/z 169.064788, Mass diff 0 (1.08 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-5H]+, Rule of HR True', 171.0444: 'Theoretical m/z 171.044061, Mass diff 0 (1.98 ppm), SMILES O=CC1=CC=C2OC(C=C)CC2=C1, Annotation [C11H10O2-3H]+, Rule of HR True', 171.08104: 'Theoretical m/z 171.080438, Mass diff 0.001 (3.52 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-3H]+, Rule of HR True', 173.06004: 'Theoretical m/z 173.059701, Mass diff 0 (1.96 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-3H]+, Rule of HR True', 174.06767: 'Theoretical m/z 174.067526, Mass diff 0 (0.83 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-2H]+, Rule of HR False', 175.03938: 'Theoretical m/z 175.038975, Mass diff 0 (2.31 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-7H]+, Rule of HR True', 175.07544: 'Theoretical m/z 175.075351, Mass diff 0 (0.51 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-H]+, Rule of HR True', 176.04684: 'Theoretical m/z 176.046801, Mass diff 0 (0.22 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-6H]+, Rule of HR False', 177.05479: 'Theoretical m/z 177.054626, Mass diff 0 (0.93 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-5H]+, Rule of HR True', 178.0625: 'Theoretical m/z 178.062451, Mass diff 0 (0.28 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-4H]+, Rule of HR False', 179.07047: 'Theoretical m/z 179.070276, Mass diff 0 (1.09 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-3H]+, Rule of HR True', 181.04948: 'Theoretical m/z 181.050084, Mass diff 0 (0 ppm), Formula C9H9O4', 183.08076: 'Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O', 185.05991: 'Theoretical m/z 185.059701, Mass diff 0 (1.13 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2-3H]+, Rule of HR True', 185.09641: 'Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O', 187.03905: 'Theoretical m/z 187.038965, Mass diff 0 (0.46 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-3H]+, Rule of HR True', 189.05499: 'Theoretical m/z 189.054615, Mass diff 0 (1.99 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-H]+, Rule of HR True', 189.09126: 'Theoretical m/z 189.091001, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2+H]+, Rule of HR True', 191.07039: 'Theoretical m/z 191.070276, Mass diff 0 (0.6 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-3H]+, Rule of HR True', 193.04977: 'Theoretical m/z 193.049539, Mass diff 0 (1.2 ppm), SMILES OC=1C=C2C(OCC(O)C2)=CC1OC, Annotation [C10H12O4-3H]+, Rule of HR True', 193.0865: 'Theoretical m/z 193.085926, Mass diff 0.001 (2.97 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-H]+, Rule of HR True', 195.08057: 'Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O', 197.05963: 'Theoretical m/z 197.059712, Mass diff 0 (0.42 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-7H]+, Rule of HR True', 198.06796: 'Theoretical m/z 198.067537, Mass diff 0 (2.13 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-6H]+, Rule of HR False', 199.07576: 'Theoretical m/z 199.075362, Mass diff 0 (2 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-5H]+, Rule of HR True', 201.09085: 'Theoretical m/z 201.091012, Mass diff 0 (0.81 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-3H]+, Rule of HR True', 203.07065: 'Theoretical m/z 203.07027, Mass diff 0 (1.87 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1O, Annotation [C12H12O3-H]+, Rule of HR True', 205.0499: 'Theoretical m/z 205.049529, Mass diff 0 (1.81 ppm), SMILES O=CC(C=1C=C(OC)C(OC)=CC1O)C, Annotation [C11H14O4-5H]+, Rule of HR True', 211.07547: 'Theoretical m/z 211.075352, Mass diff 0 (0.56 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-7H]+, Rule of HR True', 213.05545: 'Theoretical m/z 213.05462, Mass diff 0.001 (3.9 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OCC1, Annotation [C13H12O3-3H]+, Rule of HR True', 213.09134: 'Theoretical m/z 213.091003, Mass diff 0 (1.58 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-5H]+, Rule of HR True', 219.06538: 'Theoretical m/z 219.065179, Mass diff 0 (0.92 ppm), SMILES O=CC1C2=CC(OC)=C(OC)C=C2OCC1, Annotation [C12H14O4-3H]+, Rule of HR True', 223.07542: 'Theoretical m/z 223.075352, Mass diff 0 (0.3 ppm), SMILES O=C(C1=CC=C2OC(C(=C)C)CC2=C1)CCC, Annotation [C15H18O2-7H]+, Rule of HR True', 226.06303: 'Theoretical m/z 226.062451, Mass diff 0.001 (2.56 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-4H]+, Rule of HR False', 229.08595: 'Theoretical m/z 229.085926, Mass diff 0 (0.11 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-H]+, Rule of HR True', 241.08595: 'Theoretical m/z 241.085916, Mass diff 0 (0.14 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1, Annotation [C15H16O3-3H]+, Rule of HR True', 309.07611: 'Theoretical m/z 309.075738, Mass diff 0 (1.2 ppm), SMILES O=C1C=2C=CC=CC2OC3COC4=CC(OC)=C(OC)C=C4C13, Annotation [C18H16O5-3H]+, Rule of HR True', 319.09708: 'Theoretical m/z 319.097034, Mass diff -0.001 (0 ppm), Formula C20H15O4', 321.11215: 'Theoretical m/z 321.112684, Mass diff 0 (0 ppm), Formula C20H17O4', 331.09756: 'Theoretical m/z 331.09649, Mass diff 0.001 (3.23 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-3H]+, Rule of HR True', 333.11328: 'Theoretical m/z 333.11214, Mass diff 0.001 (3.42 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-H]+, Rule of HR True', 335.12769: 'Theoretical m/z 335.12779, Mass diff 0 (0.3 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4+H]+, Rule of HR True', 337.1073: 'Theoretical m/z 337.107049, Mass diff 0 (0.74 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C20H20O5-3H]+, Rule of HR True', 347.091: 'Theoretical m/z 347.091394, Mass diff 0 (1.13 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-3H]+, Rule of HR True', 349.10764: 'Theoretical m/z 349.107044, Mass diff 0.001 (1.71 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-H]+, Rule of HR True', 377.13797: 'Theoretical m/z 377.13836, Mass diff 0 (1.03 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C23H24O5-3H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C23H22O6,,7.674882 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,ZJMZZNVGNSWOOM-ZETCQYMHSA-N,LC-ESI-Orbitrap,CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1,CC BY-NC,2214,,Positive,Secbumeton_1,[M+H]+,16,226.1667,"{85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 85.07622: 'Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True', 86.03511: 'Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O', 96.05572: 'Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True', 97.03974: 'Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True', 99.06665: 'Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4', 100.05066: 'Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3', 114.06643: 'Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True', 128.08185: 'Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True', 142.07253: 'Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True', 168.0881: 'Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True', 170.10394: 'Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True', 184.11964: 'Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C10H19N5O,,3.185351 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,ZJMZZNVGNSWOOM-ZETCQYMHSA-N,LC-ESI-Orbitrap,CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1,CC BY-NC,2376,,Positive,Secbumeton_2,[M+H]+,22,226.1663,"{85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 85.07622: 'Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True', 86.03511: 'Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O', 96.05572: 'Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True', 97.03974: 'Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True', 99.06665: 'Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4', 100.05066: 'Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3', 113.0825: 'Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=C(N)NC=NCC, Annotation [C4H10N4-H]+, Rule of HR True', 114.06643: 'Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True', 125.0461: 'Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(OC)NCN1, Annotation [C4H8N4O-3H]+, Rule of HR True', 127.09787: 'Theoretical m/z 127.097822, Mass diff 0 (0.38 ppm), SMILES N1=CNCNC1=NCC, Annotation [C5H10N4+H]+, Rule of HR True', 128.08185: 'Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True', 142.07253: 'Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True', 153.07755: 'Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True', 168.0881: 'Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True', 170.10394: 'Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True', 184.11964: 'Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True', 226.16615: 'Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NCC)NC(=NC(C)CC)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C10H19N5O,,3.288845 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,PUYXTUJWRLOUCW-PQUAAJSLSA-N,LC-ESI-Orbitrap,CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC,CC BY-NC,3100,,Positive,Spiroxamine_1,[M+H]+,4,298.2746,"{100.11219: 'Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True', 102.09142: 'Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True', 126.12786: 'Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True', 144.13857: 'Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C18H35NO2,,4.508498 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,UELITFHSCLAHKR-UHFFFAOYSA-N,LC-ESI-Orbitrap,CSC(=O)c1cccc2c1snn2,CC BY-NC,6504,,Positive,Acibenzolar-S-methyl,[M+H]+,19,210.9997,"{90.96726: 'Theoretical m/z 90.967617, Mass diff 0 (0 ppm), Formula C2H3S2', 91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 95.04928: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 104.02592: 'Theoretical m/z 104.025664, Mass diff 0 (2.46 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O-2H]+, Rule of HR False', 105.04505: 'Theoretical m/z 105.044727, Mass diff 0 (3.08 ppm), SMILES N=NC=1C=CC=CC1, Annotation [C6H6N2-H]+, Rule of HR True', 106.99528: 'Theoretical m/z 106.994996, Mass diff 0 (2.65 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-3H]+, Rule of HR True', 109.0107: 'Theoretical m/z 109.010646, Mass diff 0 (0.49 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True', 111.02646: 'Theoretical m/z 111.026297, Mass diff 0 (1.47 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S+H]+, Rule of HR True', 121.01091: 'Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S', 134.99037: 'Theoretical m/z 134.989908, Mass diff 0 (3.43 ppm), SMILES O=C(S)C=1C=CC=CC1, Annotation [C7H6OS-3H]+, Rule of HR True', 152.98305: 'Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2', 210.99977: 'Theoretical m/z 210.999433, Mass diff 0 (1.6 ppm), SMILES O=C(SC)C1=CC=CC=2N=NSC21, Annotation [C8H6N2OS2+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C8H6N2OS2,,7.209623 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,DSKJPMWIHSOYEA-UHFFFAOYSA-N,LC-ESI-Orbitrap,CCCCc1c(C)[nH]c(=NCC)nc1OS(=O)(=O)N(C)C,CC BY-NC,3267,,Positive,Bupirimate,[M+H]+,55,317.1649,"{86.07153: 'Theoretical m/z 86.07127, Mass diff 0 (3.02 ppm), SMILES N(=C(N)N)CC, Annotation [C3H9N3-H]+, Rule of HR True', 93.07003: 'Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9', 95.06072: 'Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2', 95.08585: 'Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True', 96.04461: 'Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO', 96.08099: 'Theoretical m/z 96.080774, Mass diff 0 (2.25 ppm), SMILES NC=CCCCC, Annotation [C6H13N-3H]+, Rule of HR True', 97.03999: 'Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True', 98.06032: 'Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO', 107.07314: 'Theoretical m/z 107.073499, Mass diff 0 (0 ppm), Formula C7H9N', 108.01175: 'Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True', 109.0761: 'Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True', 110.06014: 'Theoretical m/z 110.060042, Mass diff 0 (0.89 ppm), SMILES N=C(O)CCCCC, Annotation [C6H13NO-5H]+, Rule of HR True', 110.0716: 'Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3', 110.09671: 'Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True', 120.081: 'Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True', 122.07138: 'Theoretical m/z 122.071273, Mass diff 0 (0.88 ppm), SMILES N(=C)C(=NCC)NCC, Annotation [C6H13N3-5H]+, Rule of HR True', 122.09673: 'Theoretical m/z 122.096422, Mass diff 0 (2.53 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True', 123.05569: 'Theoretical m/z 123.055838, Mass diff 0 (0 ppm), Formula C6H7N2O', 123.09197: 'Theoretical m/z 123.091676, Mass diff 0 (2.39 ppm), SMILES N(=CNC(=CC)C)CC, Annotation [C7H14N2-3H]+, Rule of HR True', 136.0872: 'Theoretical m/z 136.086918, Mass diff 0 (2.08 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3-H]+, Rule of HR True', 138.06628: 'Theoretical m/z 138.066192, Mass diff 0 (0.64 ppm), SMILES OC=NC(=NCC)NCC, Annotation [C6H13N3O-5H]+, Rule of HR True', 138.09154: 'Theoretical m/z 138.091333, Mass diff 0 (1.5 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-3H]+, Rule of HR True', 138.10286: 'Theoretical m/z 138.102568, Mass diff 0 (2.12 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3+H]+, Rule of HR True', 139.12334: 'Theoretical m/z 139.122974, Mass diff 0 (2.63 ppm), SMILES N=CNC(=CCCCC)C, Annotation [C8H16N2-H]+, Rule of HR True', 140.10709: 'Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True', 148.08701: 'Theoretical m/z 148.086923, Mass diff 0 (0.59 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-3H]+, Rule of HR True', 150.10286: 'Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True', 151.12326: 'Theoretical m/z 151.122974, Mass diff 0 (1.89 ppm), SMILES N1=CC(=C(NC1)C)CCCC, Annotation [C9H16N2-H]+, Rule of HR True', 152.08211: 'Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True', 164.08234: 'Theoretical m/z 164.081842, Mass diff 0 (3.04 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-3H]+, Rule of HR True', 165.10242: 'Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES OC1=NCNC(=C1CCCC)C, Annotation [C9H16N2O-3H]+, Rule of HR True', 166.09755: 'Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-H]+, Rule of HR True', 179.12965: 'Theoretical m/z 179.129671, Mass diff -0.001 (0 ppm), Formula C9H15N4', 180.11362: 'Theoretical m/z 180.113132, Mass diff 0 (2.71 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O-H]+, Rule of HR True', 180.14995: 'Theoretical m/z 180.149519, Mass diff 0 (2.39 ppm), SMILES N1=CC(=CNC1=NCC)CCCC, Annotation [C10H17N3+H]+, Rule of HR True', 182.12912: 'Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True', 191.11787: 'Theoretical m/z 191.117889, Mass diff 0 (0.1 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-5H]+, Rule of HR True', 192.14951: 'Theoretical m/z 192.149524, Mass diff 0 (0.07 ppm), SMILES N1=CC(=C(NC1=NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True', 193.13402: 'Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True', 194.12903: 'Theoretical m/z 194.128788, Mass diff 0 (1.25 ppm), SMILES OC1=NC(=NCC)NC=C1CCCC, Annotation [C10H17N3O-H]+, Rule of HR True', 208.14435: 'Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O-H]+, Rule of HR True', 209.17653: 'Theoretical m/z 209.176622, Mass diff 0 (0 ppm), Formula C11H21N4', 210.15997: 'Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True', 224.17574: 'Theoretical m/z 224.176287, Mass diff 0 (0 ppm), Formula C12H22N3O', 237.20732: 'Theoretical m/z 237.207922, Mass diff 0 (0 ppm), Formula C13H25N4', 272.10626: 'Theoretical m/z 272.106342, Mass diff 0 (0.3 ppm), SMILES O=S(=O)OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O3S-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C13H24N4O3S,,6.076324 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,PRLVTUNWOQKEAI-UHFFFAOYSA-N,LC-ESI-Orbitrap,CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C,CC BY-NC,5627,,Positive,Buprofezin,[M+H]+,7,306.1638,"{86.06017: 'Theoretical m/z 86.060039, Mass diff 0 (1.52 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-H]+, Rule of HR True', 95.04928: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 102.03746: 'Theoretical m/z 102.037197, Mass diff 0 (2.58 ppm), SMILES SC=NC(C)C, Annotation [C4H9NS-H]+, Rule of HR True', 102.99629: 'Theoretical m/z 102.996609, Mass diff 0 (0 ppm), Formula C2H3N2OS', 106.06516: 'Theoretical m/z 106.065128, Mass diff 0 (0.3 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-H]+, Rule of HR True', 145.04333: 'Theoretical m/z 145.043008, Mass diff 0 (2.22 ppm), SMILES O=C(NCS)NC(C)C, Annotation [C5H12N2OS-3H]+, Rule of HR True', 208.05412: 'Theoretical m/z 208.053907, Mass diff 0 (1.02 ppm), SMILES O=C1NC(=N)SCN1C=2C=CC=CC2, Annotation [C9H9N3OS+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C16H23N3OS,,7.028851 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,GYSSRZJIHXQEHQ-UHFFFAOYSA-N,LC-ESI-Orbitrap,OC(=Nc1ccccc1)C1=C(C)OCCS1,CC BY-NC,2650,,Positive,Carboxin,[M+H]+,21,236.0745,"{86.99005: 'Theoretical m/z 86.989915, Mass diff 0 (1.55 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True', 89.00569: 'Theoretical m/z 89.005565, Mass diff 0 (1.4 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-H]+, Rule of HR True', 92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 95.04928: 'Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES O(C(=CC)C)CC, Annotation [C6H12O-5H]+, Rule of HR True', 99.02643: 'Theoretical m/z 99.0263, Mass diff 0 (1.31 ppm), SMILES S(C=CC)CC, Annotation [C5H10S-3H]+, Rule of HR True', 104.04956: 'Theoretical m/z 104.049472, Mass diff 0 (0.84 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True', 115.02152: 'Theoretical m/z 115.021213, Mass diff 0 (2.67 ppm), SMILES O1C(=CSCC1)C, Annotation [C5H8OS-H]+, Rule of HR True', 120.04463: 'Theoretical m/z 120.044391, Mass diff 0 (1.99 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 124.02155: 'Theoretical m/z 124.021545, Mass diff 0 (0.04 ppm), SMILES N=CC(SCC)=CC, Annotation [C6H11NS-5H]+, Rule of HR True', 128.04956: 'Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True', 132.04463: 'Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC(=NC=1C=CC=CC1)C, Annotation [C8H9NO-3H]+, Rule of HR True', 138.03711: 'Theoretical m/z 138.037745, Mass diff 0 (0 ppm), Formula C7H8NS', 143.01614: 'Theoretical m/z 143.016675, Mass diff 0 (0 ppm), Formula C6H7O2S', 146.06033: 'Theoretical m/z 146.060047, Mass diff 0 (1.94 ppm), SMILES OC(=NC=1C=CC=CC1)C=C, Annotation [C9H9NO-H]+, Rule of HR True', 148.02174: 'Theoretical m/z 148.021539, Mass diff 0 (1.36 ppm), SMILES SCC=NC=1C=CC=CC1, Annotation [C8H9NS-3H]+, Rule of HR True', 162.03714: 'Theoretical m/z 162.037189, Mass diff 0 (0.3 ppm), SMILES SC(=C)C=NC=1C=CC=CC1, Annotation [C9H9NS-H]+, Rule of HR True', 166.03207: 'Theoretical m/z 166.032108, Mass diff 0 (0.23 ppm), SMILES OC(=NC=1C=CC=CC1)CS, Annotation [C8H9NOS-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C12H13NO2S,,5.514598 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,SILSDTWXNBZOGF-KUZBFYBWSA-N,LC-ESI-Orbitrap,CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C,CC BY-NC,4128,,Positive,Clethodim_1,[M+H]+,93,360.1401,"{89.0422: 'Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True', 91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 93.0575: 'Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N', 93.07003: 'Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9', 95.04928: 'Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True', 95.0856: 'Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11', 96.04461: 'Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True', 98.06032: 'Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True', 103.05439: 'Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7', 105.07019: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 106.06516: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 107.04936: 'Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O', 107.08563: 'Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11', 108.0446: 'Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True', 108.08108: 'Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N', 109.0651: 'Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True', 110.06014: 'Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True', 110.09671: 'Theoretical m/z 110.096974, Mass diff 0 (0 ppm), Formula C7H12N', 111.04435: 'Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True', 114.05498: 'Theoretical m/z 114.054958, Mass diff 0 (0.19 ppm), SMILES O=CC=C(NO)CC, Annotation [C5H9NO2-H]+, Rule of HR True', 114.0916: 'Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True', 115.0543: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 117.05739: 'Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N', 117.06997: 'Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9', 118.06519: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 119.04944: 'Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O', 119.0857: 'Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11', 120.04463: 'Theoretical m/z 120.044939, Mass diff 0 (0 ppm), Formula C7H6NO', 120.081: 'Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N', 121.06487: 'Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O', 122.06016: 'Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True', 122.09673: 'Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N', 123.04433: 'Theoretical m/z 123.044053, Mass diff 0 (2.25 ppm), SMILES O=CC(=CCC)C(=O)C, Annotation [C7H10O2-3H]+, Rule of HR True', 124.03934: 'Theoretical m/z 124.039306, Mass diff 0 (0.28 ppm), SMILES O=CC=C(NOC)CC, Annotation [C6H11NO2-5H]+, Rule of HR True', 124.07605: 'Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True', 127.02138: 'Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True', 128.06201: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 131.0731: 'Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N', 131.08559: 'Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11', 132.08089: 'Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N', 133.06488: 'Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O', 133.10155: 'Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13', 134.06033: 'Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO', 134.09659: 'Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N', 135.08049: 'Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O', 136.03949: 'Theoretical m/z 136.039306, Mass diff 0 (1.35 ppm), SMILES O=CC(C(=O)C)=C(N)CC, Annotation [C7H11NO2-5H]+, Rule of HR True', 136.07568: 'Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO', 136.11234: 'Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N', 137.05997: 'Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True', 138.05496: 'Theoretical m/z 138.054961, Mass diff 0 (0.01 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True', 138.09154: 'Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO', 144.08099: 'Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N', 145.0649: 'Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O', 146.06033: 'Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO', 146.09634: 'Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N', 147.04402: 'Theoretical m/z 147.044547, Mass diff 0.001 (3.58 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False', 147.08089: 'Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O', 148.0759: 'Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO', 149.06003: 'Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True', 150.05499: 'Theoretical m/z 150.054961, Mass diff 0 (0.19 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-5H]+, Rule of HR True', 150.09151: 'Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO', 150.12804: 'Theoretical m/z 150.128275, Mass diff 0 (0 ppm), Formula C10H16N', 152.07053: 'Theoretical m/z 152.070611, Mass diff 0 (0.53 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True', 160.07613: 'Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO', 160.11201: 'Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N', 161.0601: 'Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False', 161.09631: 'Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O', 162.0554: 'Theoretical m/z 162.055503, Mass diff 0 (0 ppm), Formula C9H8NO2', 162.0914: 'Theoretical m/z 162.091889, Mass diff 0 (0 ppm), Formula C10H12NO', 163.06274: 'Theoretical m/z 163.062786, Mass diff 0 (0.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False', 164.07106: 'Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True', 164.10716: 'Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO', 166.08664: 'Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True', 166.12283: 'Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO', 167.09418: 'Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False', 178.08673: 'Theoretical m/z 178.086252, Mass diff 0 (2.69 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-3H]+, Rule of HR True', 178.12309: 'Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO', 180.08443: 'Theoretical m/z 180.084695, Mass diff 0 (0 ppm), Formula C10H14NS', 180.10194: 'Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True', 190.1227: 'Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO', 192.10233: 'Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2', 206.11787: 'Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True', 212.11047: 'Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS', 240.10542: 'Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C17H26NO3ClS,,6.687163 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,SILSDTWXNBZOGF-KUZBFYBWSA-N,LC-ESI-Orbitrap,CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C,CC BY-NC,7016,,Positive,Clethodim_2,[M+H]+,68,360.1401,"{89.0422: 'Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True', 91.05464: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 93.05774: 'Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N', 93.07027: 'Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9', 94.06543: 'Theoretical m/z 94.065674, Mass diff 0 (0 ppm), Formula C6H8N', 95.04953: 'Theoretical m/z 95.049142, Mass diff 0 (4.08 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True', 95.08585: 'Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11', 96.04461: 'Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True', 98.06032: 'Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True', 103.05467: 'Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7', 105.07019: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 106.06545: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 107.04936: 'Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O', 107.08593: 'Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11', 108.0446: 'Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True', 108.08108: 'Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N', 109.0651: 'Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True', 110.06044: 'Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True', 111.04435: 'Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True', 114.0916: 'Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True', 117.07031: 'Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9', 118.06553: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 119.04944: 'Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O', 119.0857: 'Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11', 120.081: 'Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N', 121.06523: 'Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O', 122.06016: 'Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True', 122.09673: 'Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N', 124.07605: 'Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True', 127.02138: 'Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True', 133.10155: 'Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13', 134.06033: 'Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO', 134.09659: 'Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N', 135.08092: 'Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O', 136.07613: 'Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO', 136.11234: 'Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N', 137.05997: 'Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True', 138.05539: 'Theoretical m/z 138.054961, Mass diff 0 (3.11 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True', 138.09154: 'Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO', 146.06033: 'Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO', 146.09682: 'Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N', 147.04449: 'Theoretical m/z 147.044547, Mass diff 0 (0.38 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False', 147.06795: 'Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO', 147.08089: 'Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O', 148.0759: 'Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO', 149.06003: 'Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True', 150.09151: 'Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO', 152.07103: 'Theoretical m/z 152.070611, Mass diff 0 (2.75 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True', 161.0601: 'Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False', 161.09631: 'Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O', 162.09196: 'Theoretical m/z 162.091889, Mass diff -0.001 (0 ppm), Formula C10H12NO', 163.06331: 'Theoretical m/z 163.062786, Mass diff 0.001 (3.21 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False', 164.07106: 'Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True', 164.10716: 'Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO', 166.08664: 'Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True', 166.12283: 'Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO', 167.09418: 'Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False', 177.07883: 'Theoretical m/z 177.078427, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-4H]+, Rule of HR False', 178.12309: 'Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO', 179.09425: 'Theoretical m/z 179.094077, Mass diff 0 (0.97 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-2H]+, Rule of HR False', 180.10194: 'Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True', 190.1227: 'Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO', 192.10233: 'Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2', 206.11787: 'Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True', 208.13387: 'Theoretical m/z 208.133213, Mass diff 0.001 (3.16 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-H]+, Rule of HR True', 212.11047: 'Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS', 240.10542: 'Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C17H26NO3ClS,,7.277172 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,PGOOBECODWQEAB-UHFFFAOYSA-N,LC-ESI-Orbitrap,CN=C(NN(=O)=O)NCc1cnc(s1)Cl,CC BY-NC,1358,,Positive,Clothianidin,[M+H]+,12,250.0162,"{113.01702: 'Theoretical m/z 113.016796, Mass diff 0 (1.98 ppm), SMILES N1=CSC(=C1)CN, Annotation [C4H6N2S-H]+, Rule of HR True', 131.96729: 'Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True', 146.97801: 'Theoretical m/z 146.977817, Mass diff 0 (1.31 ppm), SMILES ClC1=NC=C(S1)CN, Annotation [C4H5ClN2S-H]+, Rule of HR True', 169.05435: 'Theoretical m/z 169.054248, Mass diff 0 (0.6 ppm), SMILES N1=CSC(=C1)CNC(=NC)N, Annotation [C6H10N4S-H]+, Rule of HR True', 174.9729: 'Theoretical m/z 174.973286, Mass diff 0 (0 ppm), Formula C5H4ClN2OS', 203.01552: 'Theoretical m/z 203.015278, Mass diff 0 (1.19 ppm), SMILES ClC1=NC=C(S1)CNC(=NC)N, Annotation [C6H9ClN4S-H]+, Rule of HR True', 206.01546: 'Theoretical m/z 206.015486, Mass diff -0.001 (0 ppm), Formula C6H9ClN3OS', 250.01668: 'Theoretical m/z 250.016004, Mass diff 0.001 (2.7 ppm), SMILES O=N(=O)NC(=NC)NCC=1SC(Cl)=NC1, Annotation [C6H8ClN5O2S+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C6H8N5O2ClS,,2.767634 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,YXKMMRDKEKCERS-UHFFFAOYSA-N,LC-ESI-Orbitrap,N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl,CC BY-NC,4651,,Positive,Cyazofamid,[M+H]+,14,325.0526,"{108.01175: 'Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True', 216.03249: 'Theoretical m/z 216.032306, Mass diff 0 (0.85 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3-H]+, Rule of HR True', 218.0482: 'Theoretical m/z 218.047956, Mass diff 0 (1.12 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3+H]+, Rule of HR True', 225.11369: 'Theoretical m/z 225.114021, Mass diff 0 (0 ppm), Formula C13H13N4', 233.06017: 'Theoretical m/z 233.059399, Mass diff -0.001 (0 ppm), Formula C11H10ClN4', 251.07034: 'Theoretical m/z 251.069964, Mass diff -0.001 (0 ppm), Formula C11H12ClN4O', 261.09036: 'Theoretical m/z 261.090699, Mass diff 0 (0 ppm), Formula C13H14ClN4', 325.052: 'Theoretical m/z 325.052046, Mass diff 0 (0.14 ppm), SMILES N#CC1=NC(Cl)=C(C=2C=CC(=CC2)C)N1S(=O)(=O)N(C)C, Annotation [C13H13ClN4O2S+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C13H13N4O2ClS,,6.824718 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,FNELVJVBIYMIMC-UHFFFAOYSA-N,LC-ESI-Orbitrap,N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,CC BY-NC,2873,,Positive,Ethiprole,[M+H]+,11,396.991,"{212.94865: 'Theoretical m/z 212.948017, Mass diff 0.001 (2.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True', 227.9595: 'Theoretical m/z 227.958912, Mass diff 0.001 (2.58 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True', 240.95441: 'Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True', 254.9706: 'Theoretical m/z 254.969812, Mass diff 0.001 (3.09 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True', 263.97287: 'Theoretical m/z 263.973142, Mass diff 0 (0 ppm), Formula C11H4Cl2N3O', 271.93167: 'Theoretical m/z 271.931535, Mass diff -0.001 (0 ppm), Formula C8H3Cl2F3NS', 288.95517: 'Theoretical m/z 288.954162, Mass diff 0.001 (3.49 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N2N=C(C=C2)C, Annotation [C11H7Cl2F3N2-5H]+, Rule of HR True', 288.96835: 'Theoretical m/z 288.968391, Mass diff -0.001 (0 ppm), Formula C12H3Cl2N4O', 323.93817: 'Theoretical m/z 323.937683, Mass diff -0.001 (0 ppm), Formula C10H3Cl2F3N3S', 350.94952: 'Theoretical m/z 350.949363, Mass diff 0 (0.45 ppm), SMILES O=S(C(=CNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F)CC)CC, Annotation [C13H14Cl2F3NOS-8H]+, Rule of HR False'}",LC Orbitrap Fusion Tribrid MS,C13H9N4OCl2F3S,,5.828761 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,IRCMYGHHKLLGHV-GFCCVEGCSA-N,LC-ESI-Orbitrap,CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C,CC BY-NC,3176,,Positive,Ethofumesate,[M+H]+,10,287.0957,"{121.06523: 'Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O', 149.09618: 'Theoretical m/z 149.096098, Mass diff 0 (0.55 ppm), SMILES O1C=2C=CC=CC2C(C)(C)C1, Annotation [C10H12O+H]+, Rule of HR True', 161.0601: 'Theoretical m/z 161.059701, Mass diff 0 (2.48 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-3H]+, Rule of HR True', 162.0676: 'Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-2H]+, Rule of HR False', 163.07561: 'Theoretical m/z 163.075351, Mass diff 0 (1.59 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-H]+, Rule of HR True', 179.07047: 'Theoretical m/z 179.07027, Mass diff 0 (1.12 ppm), SMILES OC1=CC=C2OC(O)C(C2=C1)(C)C, Annotation [C10H12O3-H]+, Rule of HR True', 241.05281: 'Theoretical m/z 241.052906, Mass diff 0 (0.4 ppm), SMILES O=S(=O)(OC1=CC=C2OCC(C2=C1)(C)C)C, Annotation [C11H14O4S-H]+, Rule of HR True', 259.06424: 'Theoretical m/z 259.063459, Mass diff 0.001 (3.01 ppm), SMILES O=S(=O)(OC1=CC=C2OC(O)C(C2=C1)(C)C)C, Annotation [C11H14O5S+H]+, Rule of HR True', 287.09497: 'Theoretical m/z 287.09477, Mass diff 0 (0.7 ppm), SMILES O=S(=O)(OC1=CC=C2OC(OCC)C(C2=C1)(C)C)C, Annotation [C13H18O5S+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C13H18O5S,,6.01901 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,LMVPQMGRYSRMIW-KRWDZBQOSA-N,LC-ESI-Orbitrap,CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1,CC BY-NC,4022,,Positive,Fenamidone,[M+H]+,23,312.1172,"{92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 103.05439: 'Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True', 104.04984: 'Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES NCC=1C=CC=CC1, Annotation [C7H9N-3H]+, Rule of HR True', 118.05279: 'Theoretical m/z 118.052548, Mass diff 0 (2.05 ppm), SMILES C=1C=CC(=CC1)NNC, Annotation [C7H10N2-4H]+, Rule of HR False', 120.081: 'Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC(C=1C=CC=CC1)C, Annotation [C8H11N-H]+, Rule of HR True', 124.07605: 'Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO', 133.07642: 'Theoretical m/z 133.076573, Mass diff 0 (0 ppm), Formula C8H9N2', 134.07159: 'Theoretical m/z 134.071277, Mass diff 0 (2.33 ppm), SMILES N=CNNC=1C=CC=CC1, Annotation [C7H9N3-H]+, Rule of HR True', 158.07153: 'Theoretical m/z 158.071822, Mass diff 0 (0 ppm), Formula C9H8N3', 161.07108: 'Theoretical m/z 161.070932, Mass diff 0 (0.92 ppm), SMILES O=C(NN)C(C=1C=CC=CC1)C, Annotation [C9H12N2O-3H]+, Rule of HR True', 165.04834: 'Theoretical m/z 165.048089, Mass diff 0 (1.52 ppm), SMILES S(C)CNNC=1C=CC=CC1, Annotation [C8H12N2S-3H]+, Rule of HR True', 170.09679: 'Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N', 194.09637: 'Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N', 195.09152: 'Theoretical m/z 195.092223, Mass diff 0 (0 ppm), Formula C13H11N2', 211.12321: 'Theoretical m/z 211.123523, Mass diff 0 (0 ppm), Formula C14H15N2', 219.09235: 'Theoretical m/z 219.092223, Mass diff -0.001 (0 ppm), Formula C15H11N2', 236.11884: 'Theoretical m/z 236.118219, Mass diff 0.001 (2.63 ppm), SMILES N(=CNNC=1C=CC=CC1)C(C=2C=CC=CC2)C, Annotation [C15H17N3-3H]+, Rule of HR True', 237.04855: 'Theoretical m/z 237.048644, Mass diff 0 (0 ppm), Formula C14H9N2S'}",LC Orbitrap Fusion Tribrid MS,C17H17N3OS,,6.626915 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,ZOCSXAVNDGMNBV-UHFFFAOYSA-N,LC-ESI-Orbitrap,N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,CC BY-NC,3428,,Positive,Fipronil,[M+H]+,44,436.9474,"{85.96982: 'Theoretical m/z 85.969512, Mass diff 0 (3.58 ppm), SMILES O=SC=CN, Annotation [C2H5NOS-5H]+, Rule of HR True', 139.99144: 'Theoretical m/z 139.991306, Mass diff 0 (0.96 ppm), SMILES N#CC1=NNC=C1S=O, Annotation [C4H3N3OS-H]+, Rule of HR True', 212.94781: 'Theoretical m/z 212.948017, Mass diff 0 (0.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True', 221.00912: 'Theoretical m/z 221.008783, Mass diff 0 (1.53 ppm), SMILES FC(F)(F)C1=CC=C(NCN)C(Cl)=C1, Annotation [C8H8ClF3N2-3H]+, Rule of HR True', 227.95949: 'Theoretical m/z 227.958912, Mass diff 0.001 (2.54 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True', 228.96689: 'Theoretical m/z 228.966737, Mass diff 0 (0.67 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N]+, Rule of HR False', 229.97443: 'Theoretical m/z 229.974562, Mass diff 0 (0.57 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N+H]+, Rule of HR True', 238.95135: 'Theoretical m/z 238.951092, Mass diff 0 (1.08 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-4H]+, Rule of HR False', 239.95872: 'Theoretical m/z 239.958917, Mass diff 0 (0.82 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-3H]+, Rule of HR True', 240.95441: 'Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True', 246.00426: 'Theoretical m/z 246.004032, Mass diff 0 (0.93 ppm), SMILES N#CC=NNC1=CC=C(C=C1Cl)C(F)(F)F, Annotation [C9H5ClF3N3-H]+, Rule of HR True', 246.98785: 'Theoretical m/z 246.9886, Mass diff 0 (0 ppm), Formula C9H3ClF3N2O', 249.00337: 'Theoretical m/z 249.00425, Mass diff 0 (0 ppm), Formula C9H5ClF3N2O', 252.98164: 'Theoretical m/z 252.981406, Mass diff -0.001 (0 ppm), Formula C8H5ClF3N2S', 253.96179: 'Theoretical m/z 253.961987, Mass diff 0 (0.77 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-4H]+, Rule of HR False', 254.96948: 'Theoretical m/z 254.969812, Mass diff 0 (1.3 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True', 255.97771: 'Theoretical m/z 255.977637, Mass diff 0 (0.29 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-2H]+, Rule of HR False', 256.92007: 'Theoretical m/z 256.920636, Mass diff 0 (0 ppm), Formula C8H2Cl2F3S', 257.96988: 'Theoretical m/z 257.970427, Mass diff 0 (0 ppm), Formula C9H3ClF2N3S', 258.00436: 'Theoretical m/z 258.004022, Mass diff 0 (1.31 ppm), SMILES N#CC=NN(C1=CC=C(C=C1Cl)C(F)(F)F)C, Annotation [C10H7ClF3N3-3H]+, Rule of HR True', 262.96518: 'Theoretical m/z 262.965756, Mass diff 0 (0 ppm), Formula C9H3ClF3N2S', 263.94986: 'Theoretical m/z 263.949772, Mass diff -0.001 (0 ppm), Formula C9H2ClF3NOS', 264.95398: 'Theoretical m/z 264.954162, Mass diff 0 (0.69 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-5H]+, Rule of HR True', 265.00839: 'Theoretical m/z 265.008809, Mass diff 0 (0 ppm), Formula C11H3F6O', 266.97012: 'Theoretical m/z 266.969812, Mass diff 0 (1.15 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-3H]+, Rule of HR True', 270.00439: 'Theoretical m/z 270.004047, Mass diff 0 (1.27 ppm), SMILES N#CC1=NN(C=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H5ClF3N3-H]+, Rule of HR True', 270.92358: 'Theoretical m/z 270.924653, Mass diff 0.001 (0 ppm), Formula H2Cl2F5N4OS', 280.97632: 'Theoretical m/z 280.976321, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2OS', 281.98138: 'Theoretical m/z 281.980726, Mass diff 0.001 (2.32 ppm), SMILES N#CC=NNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F, Annotation [C9H4Cl2F3N3+H]+, Rule of HR True', 285.01489: 'Theoretical m/z 285.014942, Mass diff 0 (0.18 ppm), SMILES N#CC1=NN(C(N)=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4-H]+, Rule of HR True', 287.96118: 'Theoretical m/z 287.962148, Mass diff 0 (0 ppm), Formula C7H3ClF4N3OS', 289.97687: 'Theoretical m/z 289.977798, Mass diff 0 (0 ppm), Formula C7H5ClF4N3OS', 305.97165: 'Theoretical m/z 305.97157, Mass diff -0.001 (0 ppm), Formula C10H4ClF3N3OS', 314.97189: 'Theoretical m/z 314.971904, Mass diff -0.001 (0 ppm), Formula C11H3ClF3N4S', 332.98279: 'Theoretical m/z 332.981922, Mass diff 0.001 (2.61 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4OS-H]+, Rule of HR True', 341.94772: 'Theoretical m/z 341.947712, Mass diff 0 (0.02 ppm), SMILES O=SC=1C=NN(C1N)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C10H6Cl2F3N3OS-H]+, Rule of HR True', 350.94775: 'Theoretical m/z 350.948047, Mass diff 0 (0.85 ppm), SMILES N#CC1=NN(C(N)=C1S)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C11H5Cl2F3N4S-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C12H4N4OCl2F6S,,6.367518 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,IANUJLZYFUDJIH-UHFFFAOYSA-N,LC-ESI-Orbitrap,Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C,CC BY-NC,3663,,Positive,Flufenacet,[M+H]+,5,364.0744,"{124.05603: 'Theoretical m/z 124.056252, Mass diff 0 (0 ppm), Formula C7H7FN', 152.0509: 'Theoretical m/z 152.050617, Mass diff 0 (1.86 ppm), SMILES O=C(NC1=CC=C(F)C=C1)C, Annotation [C8H8FNO-H]+, Rule of HR True', 152.08713: 'Theoretical m/z 152.087009, Mass diff 0 (0.8 ppm), SMILES FC1=CC=C(C=C1)NC(C)C, Annotation [C9H12FN-H]+, Rule of HR True', 194.09782: 'Theoretical m/z 194.097568, Mass diff 0 (1.3 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)C, Annotation [C11H14FNO-H]+, Rule of HR True', 364.07422: 'Theoretical m/z 364.073744, Mass diff 0 (1.31 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)COC2=NN=C(S2)C(F)(F)F, Annotation [C14H13F4N3O2S+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C14H13N3O2F4S,,6.476889 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,XGWIJUOSCAQSSV-XHDPSFHLSA-N,LC-ESI-Orbitrap,CC1N(C(=O)SC1c1ccc(cc1)Cl)C(=NC1CCCCC1)O,CC BY-NC,7986,,Positive,Hexythiazox,[M+H]+,18,353.1096,"{115.0543: 'Theoretical m/z 115.054229, Mass diff 0 (0.62 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True', 116.06212: 'Theoretical m/z 116.062054, Mass diff 0 (0.57 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False', 117.05739: 'Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N', 125.01533: 'Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 132.08089: 'Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N', 133.06488: 'Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O', 133.08878: 'Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N', 140.04968: 'Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N', 141.05769: 'Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N', 143.06068: 'Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2', 151.03107: 'Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True', 153.03435: 'Theoretical m/z 153.03404, Mass diff -0.001 (0 ppm), Formula C11H5O', 159.06828: 'Theoretical m/z 159.068414, Mass diff 0 (0 ppm), Formula C10H9NO', 168.05769: 'Theoretical m/z 168.057453, Mass diff 0 (1.41 ppm), SMILES ClC1=CC=C(C=C1)CC(N)C, Annotation [C9H12ClN-H]+, Rule of HR True', 176.02615: 'Theoretical m/z 176.026158, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)CC(NC)C, Annotation [C10H14ClN-7H]+, Rule of HR True', 194.03688: 'Theoretical m/z 194.036722, Mass diff 0 (0.82 ppm), SMILES O=CNC(C)CC1=CC=C(Cl)C=C1, Annotation [C10H12ClNO-3H]+, Rule of HR True', 210.01369: 'Theoretical m/z 210.013869, Mass diff 0 (0.85 ppm), SMILES ClC1=CC=C(C=C1)C(S)C(NC)C, Annotation [C10H14ClNS-5H]+, Rule of HR True', 228.02509: 'Theoretical m/z 228.024443, Mass diff 0.001 (2.84 ppm), SMILES O=C1SC(C2=CC=C(Cl)C=C2)C(N1)C, Annotation [C10H10ClNOS+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C17H21N2O2ClS,,7.46046 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,XIGAUIHYSDTJHW-UHFFFAOYSA-N,LC-ESI-Orbitrap,O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2,CC BY-NC,6090,,Positive,Mefenacet,[M+H]+,10,299.0857,"{91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 93.07003: 'Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9', 95.04928: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 103.05439: 'Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7', 105.05748: 'Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-2H]+, Rule of HR False', 118.06553: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 120.081: 'Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N', 136.02161: 'Theoretical m/z 136.021543, Mass diff 0 (0.49 ppm), SMILES N1=CSC=2C=CC=CC12, Annotation [C7H5NS+H]+, Rule of HR True', 148.0759: 'Theoretical m/z 148.075687, Mass diff 0 (1.44 ppm), SMILES O=C(N(C=1C=CC=CC1)C)C, Annotation [C9H11NO-H]+, Rule of HR True', 152.01669: 'Theoretical m/z 152.016462, Mass diff 0 (1.5 ppm), SMILES OC1=NC=2C=CC=CC2S1, Annotation [C7H5NOS+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C16H14N2O2S,,7.143147 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,KPUREKXXPHOJQT-UHFFFAOYSA-N,LC-ESI-Orbitrap,O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C,CC BY-NC,1880,,Positive,Mesotrione,[M+H]+,21,340.0492,"{92.0498: 'Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N', 94.02896: 'Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO', 95.01298: 'Theoretical m/z 95.012755, Mass diff 0 (2.36 ppm), SMILES O=CCC(=O)CC, Annotation [C5H8O2-5H]+, Rule of HR True', 104.01339: 'Theoretical m/z 104.013639, Mass diff 0 (0 ppm), Formula C6H2NO', 107.0131: 'Theoretical m/z 107.013304, Mass diff 0 (0 ppm), Formula C6H3O2', 108.02079: 'Theoretical m/z 108.020578, Mass diff 0 (1.96 ppm), SMILES O=CCC(=O)CCC, Annotation [C6H10O2-6H]+, Rule of HR False', 111.04435: 'Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=C1CC(=O)CCC1, Annotation [C6H8O2-H]+, Rule of HR True', 119.01284: 'Theoretical m/z 119.013304, Mass diff 0 (0 ppm), Formula C7H3O2', 122.02398: 'Theoretical m/z 122.023655, Mass diff 0 (2.67 ppm), SMILES O=N(=O)C=1C=CC=CC1, Annotation [C6H5NO2-H]+, Rule of HR True', 136.03949: 'Theoretical m/z 136.039853, Mass diff 0 (0 ppm), Formula C7H6NO2', 154.97983: 'Theoretical m/z 154.98029, Mass diff 0 (0 ppm), Formula C6H3O3S', 166.0137: 'Theoretical m/z 166.014033, Mass diff 0 (0 ppm), Formula C7H4NO4', 170.00336: 'Theoretical m/z 170.003074, Mass diff -0.001 (0 ppm), Formula C13N', 182.0032: 'Theoretical m/z 182.003211, Mass diff 0 (0.06 ppm), SMILES O=CC1=CC=C(C=C1)S(=O)(=O)C, Annotation [C8H8O3S-2H]+, Rule of HR False', 214.06305: 'Theoretical m/z 214.062445, Mass diff 0.001 (2.83 ppm), SMILES O=C(C=1C=CC=CC1)C2C(=O)CCCC2=O, Annotation [C13H12O3-2H]+, Rule of HR False', 216.00862: 'Theoretical m/z 216.008553, Mass diff -0.001 (0 ppm), Formula C14H2NO2', 227.99644: 'Theoretical m/z 227.996128, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C(C=C1N(=O)=O)S(=O)(=O)C, Annotation [C8H7NO5S-H]+, Rule of HR True', 260.02258: 'Theoretical m/z 260.022883, Mass diff 0 (0 ppm), Formula C9H10NO6S', 275.03772: 'Theoretical m/z 275.037805, Mass diff 0 (0 ppm), Formula C14H11O4S', 293.04776: 'Theoretical m/z 293.047809, Mass diff 0 (0.17 ppm), SMILES O=C(C1=CC=C(C=C1)S(=O)(=O)C)C2C(=O)CCCC2=O, Annotation [C14H14O5S-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C14H13NO7S,,4.438974 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,DDUIUBPJPOKOMV-UHFFFAOYSA-N,LC-ESI-Orbitrap,COCCCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1,CC BY-NC,2365,,Positive,Methoprotryne,[M+H]+,15,272.1545,"{91.03273: 'Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True', 103.03277: 'Theoretical m/z 103.032446, Mass diff 0 (3.15 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S+H]+, Rule of HR True', 108.05575: 'Theoretical m/z 108.055625, Mass diff 0 (1.16 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-5H]+, Rule of HR True', 116.0279: 'Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True', 125.0825: 'Theoretical m/z 125.082177, Mass diff 0 (2.58 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-3H]+, Rule of HR True', 150.07768: 'Theoretical m/z 150.077417, Mass diff 0 (1.75 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-3H]+, Rule of HR True', 152.09319: 'Theoretical m/z 152.093067, Mass diff 0 (0.81 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-H]+, Rule of HR True', 156.03424: 'Theoretical m/z 156.033847, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S-H]+, Rule of HR True', 156.05936: 'Theoretical m/z 156.058999, Mass diff 0 (2.31 ppm), SMILES N=C(SC)NC=NC(C)C, Annotation [C6H13N3S-3H]+, Rule of HR True', 158.04967: 'Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True', 170.04977: 'Theoretical m/z 170.049488, Mass diff 0 (1.66 ppm), SMILES N=C1NC(N=C(SC)N1)=NC, Annotation [C5H9N5S-H]+, Rule of HR True', 198.08067: 'Theoretical m/z 198.080783, Mass diff 0 (0.57 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S-H]+, Rule of HR True', 212.09639: 'Theoretical m/z 212.096439, Mass diff 0 (0.23 ppm), SMILES N=1C(=NC)NC(=NC(C)C)NC1SC, Annotation [C8H15N5S-H]+, Rule of HR True', 230.10741: 'Theoretical m/z 230.107008, Mass diff 0 (1.75 ppm), SMILES N=C1NC(N=C(SC)N1)=NCCCOC, Annotation [C8H15N5OS+H]+, Rule of HR True', 240.1284: 'Theoretical m/z 240.127735, Mass diff 0.001 (2.77 ppm), SMILES N=1C(=NCCC)NC(=NC(C)C)NC1SC, Annotation [C10H19N5S-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C11H21N5OS,,4.953537 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,FOXFZRUHNHCZPX-UHFFFAOYSA-N,LC-ESI-Orbitrap,CSc1nnc(c(=O)n1N)C(C)(C)C,CC BY-NC,1932,,Positive,Metribuzin,[M+H]+,62,215.0965,"{85.08886: 'Theoretical m/z 85.088601, Mass diff 0 (3.05 ppm), SMILES N=CC(C)(C)C, Annotation [C5H11N]+, Rule of HR False', 87.00137: 'Theoretical m/z 87.001146, Mass diff 0 (2.58 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-3H]+, Rule of HR True', 89.01718: 'Theoretical m/z 89.016796, Mass diff 0 (4.32 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-H]+, Rule of HR True', 95.06072: 'Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2', 96.04461: 'Theoretical m/z 96.044389, Mass diff 0 (2.3 ppm), SMILES O=CC(=N)C(C)C, Annotation [C5H9NO-3H]+, Rule of HR True', 97.06514: 'Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O=CCC(C)(C)C, Annotation [C6H12O-3H]+, Rule of HR True', 99.09205: 'Theoretical m/z 99.091671, Mass diff 0 (3.83 ppm), SMILES N(N)=CC(C)(C)C, Annotation [C5H12N2-H]+, Rule of HR True', 104.02791: 'Theoretical m/z 104.027691, Mass diff 0 (2.11 ppm), SMILES N=C(SC)NN, Annotation [C2H7N3S-H]+, Rule of HR True', 109.07641: 'Theoretical m/z 109.076021, Mass diff 0 (3.57 ppm), SMILES N(N=CC(C)(C)C)=C, Annotation [C6H12N2-3H]+, Rule of HR True', 110.06014: 'Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=CC(=N)C(C)(C)C, Annotation [C6H11NO-3H]+, Rule of HR True', 114.03733: 'Theoretical m/z 114.037745, Mass diff 0 (0 ppm), Formula C5H8NS', 114.99636: 'Theoretical m/z 114.996057, Mass diff 0 (2.64 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-3H]+, Rule of HR True', 117.01186: 'Theoretical m/z 117.011707, Mass diff 0 (1.31 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-H]+, Rule of HR True', 123.05569: 'Theoretical m/z 123.055282, Mass diff 0 (3.32 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-5H]+, Rule of HR True', 124.08718: 'Theoretical m/z 124.087472, Mass diff 0 (0 ppm), Formula C6H10N3', 125.07124: 'Theoretical m/z 125.070932, Mass diff 0 (2.46 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-3H]+, Rule of HR True', 125.0825: 'Theoretical m/z 125.082721, Mass diff 0 (0 ppm), Formula C5H9N4', 126.10277: 'Theoretical m/z 126.103122, Mass diff 0 (0 ppm), Formula C6H12N3', 131.03888: 'Theoretical m/z 131.038593, Mass diff 0 (2.19 ppm), SMILES N(N=C(SC)NN)=C, Annotation [C3H8N4S-H]+, Rule of HR True', 139.03265: 'Theoretical m/z 139.032439, Mass diff 0 (1.52 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-5H]+, Rule of HR True', 139.09824: 'Theoretical m/z 139.097818, Mass diff 0 (3.04 ppm), SMILES N(N=CC(C)(C)C)=CNN, Annotation [C6H14N4-3H]+, Rule of HR True', 141.04825: 'Theoretical m/z 141.048089, Mass diff 0 (1.14 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-3H]+, Rule of HR True', 143.06389: 'Theoretical m/z 143.063739, Mass diff 0 (1.05 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-H]+, Rule of HR True', 145.05458: 'Theoretical m/z 145.054792, Mass diff 0 (0 ppm), Formula C4H9N4S', 153.07755: 'Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES O=C1C(=NN=CN1N)C(C)C, Annotation [C6H10N4O-H]+, Rule of HR True', 154.04378: 'Theoretical m/z 154.043893, Mass diff 0 (0 ppm), Formula C6H8N3S', 155.06427: 'Theoretical m/z 155.063745, Mass diff 0.001 (3.39 ppm), SMILES N(N=CC(C)(C)C)=CSC, Annotation [C7H14N2S-3H]+, Rule of HR True', 156.05936: 'Theoretical m/z 156.059543, Mass diff 0 (0 ppm), Formula C6H10N3S', 157.04344: 'Theoretical m/z 157.043559, Mass diff 0 (0 ppm), Formula C6H9N2OS', 157.05453: 'Theoretical m/z 157.054792, Mass diff 0 (0 ppm), Formula C5H9N4S', 168.02261: 'Theoretical m/z 168.023158, Mass diff 0 (0 ppm), Formula C6H6N3OS', 170.07477: 'Theoretical m/z 170.07464, Mass diff 0 (0.77 ppm), SMILES N(N=C(SC)N)=CC(C)(C)C, Annotation [C7H15N3S-3H]+, Rule of HR True', 171.05882: 'Theoretical m/z 171.058658, Mass diff 0 (0.95 ppm), SMILES O=CC(=NN=CS)C(C)(C)C, Annotation [C7H12N2OS-H]+, Rule of HR True', 171.07022: 'Theoretical m/z 171.069894, Mass diff 0 (1.9 ppm), SMILES SC(=NN=CC(C)(C)C)NN, Annotation [C6H14N4S-3H]+, Rule of HR True', 182.03879: 'Theoretical m/z 182.038263, Mass diff 0.001 (2.9 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-3H]+, Rule of HR True', 184.05394: 'Theoretical m/z 184.053913, Mass diff 0 (0.15 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-H]+, Rule of HR True', 187.10153: 'Theoretical m/z 187.101184, Mass diff 0 (1.85 ppm), SMILES N(N=C(SC)NN)=CC(C)(C)C, Annotation [C7H16N4S-H]+, Rule of HR True', 215.09644: 'Theoretical m/z 215.096113, Mass diff 0 (1.52 ppm), SMILES O=C1C(=NN=C(SC)N1N)C(C)(C)C, Annotation [C8H14N4OS+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C8H14N4OS,,4.458099 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,AAEVYOVXGOFMJO-UHFFFAOYSA-N,LC-ESI-Orbitrap,CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1,CC BY-NC,2407,,Positive,Prometryne,[M+H]+,15,242.1439,"{85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 91.03273: 'Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True', 96.05572: 'Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3', 102.03746: 'Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True', 113.0825: 'Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4', 116.0279: 'Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CNC(=N)SC, Annotation [C3H7N3S-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True', 144.05917: 'Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(S)NC=NC(C)C, Annotation [C5H11N3S-H]+, Rule of HR True', 158.04646: 'Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5', 158.04967: 'Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True', 186.08095: 'Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(S)NC(=NC(C)C)N1, Annotation [C6H11N5S+H]+, Rule of HR True', 200.09659: 'Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C10H19N5S,,4.990861 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,DWFZBUWUXWZWKD-UHFFFAOYSA-N,LC-ESI-Orbitrap,O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C,CC BY-NC,8415,,Positive,Pyridaben,[M+H]+,3,365.1459,"{147.11726: 'Theoretical m/z 147.116825, Mass diff 0 (2.96 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True', 309.0834: 'Theoretical m/z 309.082289, Mass diff 0.001 (3.6 ppm), SMILES O=C1NN=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C1Cl, Annotation [C15H17ClN2OS+H]+, Rule of HR True', 365.14478: 'Theoretical m/z 365.14488, Mass diff 0 (0.27 ppm), SMILES O=C1C(Cl)=C(SCC2=CC=C(C=C2)C(C)(C)C)C=NN1C(C)(C)C, Annotation [C19H25ClN2OS+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C19H25N2OClS,,7.556859 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,MGLWZSOBALDPEK-UHFFFAOYSA-N,LC-ESI-Orbitrap,CCN=c1nc(SC)[nH]c(=NCC)[nH]1,CC BY-NC,1608,,Positive,Simetryn,[M+H]+,12,214.1124,"{91.03273: 'Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True', 96.05597: 'Theoretical m/z 96.05562, Mass diff 0 (3.65 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True', 102.03746: 'Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS', 113.0825: 'Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=CNC(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True', 116.0279: 'Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True', 124.08718: 'Theoretical m/z 124.086923, Mass diff 0 (2.07 ppm), SMILES N(=CNC=NCC)CC, Annotation [C6H13N3-3H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1N=CNC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True', 144.05917: 'Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(SC)NC=NCC, Annotation [C5H11N3S-H]+, Rule of HR True', 158.04967: 'Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True', 166.10905: 'Theoretical m/z 166.108722, Mass diff 0 (1.97 ppm), SMILES N1=CNC(=NCC)NC1=NCC, Annotation [C7H13N5-H]+, Rule of HR True', 186.08095: 'Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(SC)NC(=NCC)N1, Annotation [C6H11N5S+H]+, Rule of HR True', 214.11266: 'Theoretical m/z 214.112089, Mass diff 0.001 (2.67 ppm), SMILES N=1C(=NCC)NC(=NCC)NC1SC, Annotation [C8H15N5S+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C8H15N5S,,3.75983 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,OORLZFUTLGXMEF-UHFFFAOYSA-N,LC-ESI-Orbitrap,Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C,CC BY-NC,2110,,Positive,Sulfentrazone,[M+H]+,48,386.99,"{92.03084: 'Theoretical m/z 92.030633, Mass diff 0 (2.25 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True', 109.9793: 'Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN', 111.99506: 'Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN', 127.99009: 'Theoretical m/z 127.990316, Mass diff 0 (0 ppm), Formula C5H3ClNO', 136.99023: 'Theoretical m/z 136.990651, Mass diff 0 (0 ppm), Formula C6H2ClN2', 139.00583: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2', 145.95616: 'Theoretical m/z 145.956429, Mass diff 0 (0 ppm), Formula C5H2Cl2N', 146.00066: 'Theoretical m/z 146.000881, Mass diff 0 (0 ppm), Formula C5H5ClNO2', 146.96414: 'Theoretical m/z 146.964055, Mass diff -0.001 (0 ppm), Formula H2Cl2FN4', 149.04001: 'Theoretical m/z 149.039521, Mass diff 0 (3.28 ppm), SMILES O=C1NN=C(N1C(F)F)C, Annotation [C4H5F2N3O]+, Rule of HR False', 155.00107: 'Theoretical m/z 155.001671, Mass diff 0 (0 ppm), Formula CHF2N4O3', 157.95639: 'Theoretical m/z 157.95588, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(N)C(Cl)=C1, Annotation [C6H5Cl2N-3H]+, Rule of HR True', 163.96677: 'Theoretical m/z 163.96745, Mass diff 0 (0 ppm), Formula HClF2N3O3', 172.96719: 'Theoretical m/z 172.966775, Mass diff 0 (2.4 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-3H]+, Rule of HR True', 173.95125: 'Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO', 173.97466: 'Theoretical m/z 173.9746, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-2H]+, Rule of HR False', 175.96661: 'Theoretical m/z 175.966994, Mass diff 0 (0 ppm), Formula C6H4Cl2NO', 178.01723: 'Theoretical m/z 178.0172, Mass diff -0.001 (0 ppm), Formula C8H5ClN3', 180.03255: 'Theoretical m/z 180.03285, Mass diff 0 (0 ppm), Formula C8H7ClN3', 182.01176: 'Theoretical m/z 182.012114, Mass diff 0 (0 ppm), Formula C7H5ClN3O', 186.98276: 'Theoretical m/z 186.983434, Mass diff 0 (0 ppm), Formula C2H2ClF2N4O2', 190.97755: 'Theoretical m/z 190.977893, Mass diff 0 (0 ppm), Formula C6H5Cl2N2O', 198.94617: 'Theoretical m/z 198.946044, Mass diff 0 (0.63 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-5H]+, Rule of HR True', 200.96233: 'Theoretical m/z 200.961694, Mass diff 0.001 (3.16 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-3H]+, Rule of HR True', 212.00275: 'Theoretical m/z 212.00338, Mass diff 0 (0 ppm), Formula C10H8Cl2N', 213.9933: 'Theoretical m/z 213.993326, Mass diff 0 (0.12 ppm), SMILES ClC=1C=C(Cl)C(=CC1N)NN=CC, Annotation [C8H9Cl2N3-3H]+, Rule of HR True', 218.9523: 'Theoretical m/z 218.952821, Mass diff 0 (0 ppm), Formula C7H2Cl2FN2O', 221.02235: 'Theoretical m/z 221.023013, Mass diff 0 (0 ppm), Formula C9H6ClN4O', 222.03113: 'Theoretical m/z 222.031494, Mass diff 0 (0 ppm), Formula C9H5FN3O3', 223.03876: 'Theoretical m/z 223.039806, Mass diff 0 (0 ppm), Formula C6H9ClFN4O2', 226.96516: 'Theoretical m/z 226.965973, Mass diff 0 (0 ppm), Formula C8HClFN2O3', 232.00861: 'Theoretical m/z 232.008921, Mass diff 0 (0 ppm), Formula C8H5ClF2N3O', 245.96388: 'Theoretical m/z 245.964863, Mass diff 0 (0 ppm), Formula C5H4Cl2F2N3O2', 246.97118: 'Theoretical m/z 246.972201, Mass diff 0 (0 ppm), Formula C8H2ClF2N2O3', 256.99966: 'Theoretical m/z 256.999134, Mass diff 0.001 (2.05 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O-H]+, Rule of HR True', 258.00772: 'Theoretical m/z 258.006959, Mass diff 0.001 (2.95 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O]+, Rule of HR False', 271.01935: 'Theoretical m/z 271.019281, Mass diff 0 (0.26 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-3H]+, Rule of HR True', 273.035: 'Theoretical m/z 273.034931, Mass diff 0 (0.25 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-H]+, Rule of HR True', 279.98544: 'Theoretical m/z 279.98506, Mass diff 0 (1.36 ppm), SMILES O=C1N(N=CN1C(F)F)C2=CC=C(Cl)C=C2Cl, Annotation [C9H5Cl2F2N3O+H]+, Rule of HR True', 286.99054: 'Theoretical m/z 286.989709, Mass diff 0.001 (2.89 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-3H]+, Rule of HR True', 287.99789: 'Theoretical m/z 287.997534, Mass diff 0 (1.24 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-2H]+, Rule of HR False', 289.03033: 'Theoretical m/z 289.030385, Mass diff 0 (0 ppm), Formula C10H8ClF2N4O2', 306.99692: 'Theoretical m/z 306.99596, Mass diff 0.001 (3.13 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H8Cl2F2N4O-H]+, Rule of HR True', 336.99271: 'Theoretical m/z 336.992353, Mass diff 0 (1.06 ppm), SMILES O=C1NC(=NN1C2=CC(NS(=O)(=O)C)=C(Cl)C=C2Cl)C, Annotation [C10H10Cl2N4O3S+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C11H10N4O3Cl2F2S,,4.825635 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,IROINLKCQGIITA-UHFFFAOYSA-N,LC-ESI-Orbitrap,CCN=c1nc([nH]c(n1)SC)NC(C)(C)C,CC BY-NC,2407,,Positive,Terbutryn,[M+H]+,15,242.1439,"{85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 91.03273: 'Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True', 96.05572: 'Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True', 102.03746: 'Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3', 113.0825: 'Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True', 116.0279: 'Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CN=C(SC)N, Annotation [C3H7N3S-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True', 144.05917: 'Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N(C=NCC)=C(SC)N, Annotation [C5H11N3S-H]+, Rule of HR True', 158.04646: 'Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5', 158.04967: 'Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N1)N, Annotation [C4H7N5S+H]+, Rule of HR True', 186.08095: 'Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=1C(N=C(N)NC1SC)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True', 200.09659: 'Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(S)NC(=N1)NC(C)(C)C, Annotation [C7H13N5S+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C10H19N5S,,4.990861 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,WJCNZQLZVWNLKY-UHFFFAOYSA-N,LC-ESI-Orbitrap,c1scc(n1)c1nc2c([nH]1)cccc2,CC BY-NC,1232,,Positive,Thiabendazole,[M+H]+,7,202.0437,"{92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 131.06062: 'Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True', 143.06068: 'Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True', 158.07153: 'Theoretical m/z 158.071277, Mass diff 0 (1.6 ppm), SMILES N(=C)CC1=NC=2C=CC=CC2N1, Annotation [C9H9N3-H]+, Rule of HR True', 170.07179: 'Theoretical m/z 170.071277, Mass diff 0.001 (3.01 ppm), SMILES N(=C)C(=C)C1=NC=2C=CC=CC2N1, Annotation [C10H9N3-H]+, Rule of HR True', 175.03255: 'Theoretical m/z 175.032444, Mass diff 0 (0.61 ppm), SMILES SC=CC1=NC=2C=CC=CC2N1, Annotation [C9H8N2S-H]+, Rule of HR True', 202.04396: 'Theoretical m/z 202.043348, Mass diff 0.001 (3.03 ppm), SMILES N1=CSC=C1C2=NC3=CC=CC=C3N2, Annotation [C10H7N3S+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C10H7N3S,,2.44406 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,HOKKPVIRMVDYPB-UHFFFAOYSA-N,LC-ESI-Orbitrap,N#CN=C1SCCN1Cc1ccc(nc1)Cl,CC BY-NC,1685,,Positive,Thiacloprid,[M+H]+,6,253.0315,"{90.03403: 'Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-3H]+, Rule of HR True', 91.04182: 'Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-2H]+, Rule of HR False', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 126.01085: 'Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C10H9N4ClS,,4.159843 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,NWWZPOKUUAIXIW-UHFFFAOYSA-N,LC-ESI-Orbitrap,CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl,CC BY-NC,1108,,Positive,Thiamethoxam,[M+H]+,10,292.0273,"{131.96729: 'Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True', 174.9729: 'Theoretical m/z 174.972741, Mass diff 0 (0.91 ppm), SMILES ClC1=NC=C(S1)CNCO, Annotation [C5H7ClN2OS-3H]+, Rule of HR True', 181.0547: 'Theoretical m/z 181.054792, Mass diff 0 (0 ppm), Formula C7H9N4S', 211.06477: 'Theoretical m/z 211.064808, Mass diff 0 (0.18 ppm), SMILES N=C1N(C)COCN1CC=2SC=NC2, Annotation [C8H12N4OS-H]+, Rule of HR True', 245.02655: 'Theoretical m/z 245.025837, Mass diff 0.001 (2.91 ppm), SMILES ClC1=NC=C(S1)CN2C(=N)N(C)COC2, Annotation [C8H11ClN4OS-H]+, Rule of HR True', 248.02554: 'Theoretical m/z 248.02605, Mass diff 0 (0 ppm), Formula C8H11ClN3O2S', 292.02722: 'Theoretical m/z 292.026564, Mass diff 0.001 (2.25 ppm), SMILES O=N(=O)N=C1N(C)COCN1CC=2SC(Cl)=NC2, Annotation [C8H10ClN5O3S+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C8H10N5O3ClS,,2.35524 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,DQJCHOQLCLEDLL-UHFFFAOYSA-N,LC-ESI-Orbitrap,Cc1cccc2c1n1cnnc1s2,CC BY-NC,2638,,Positive,Tricyclazole,[M+H]+,10,190.0439,"{92.0498: 'Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N', 109.01101: 'Theoretical m/z 109.010646, Mass diff 0 (3.33 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True', 119.06059: 'Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2', 129.04501: 'Theoretical m/z 129.044723, Mass diff 0 (2.23 ppm), SMILES N=CNC=1C=CC=CC1C, Annotation [C8H10N2-5H]+, Rule of HR True', 130.04021: 'Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3', 136.02161: 'Theoretical m/z 136.021549, Mass diff 0 (0.45 ppm), SMILES S1C=2C=CC=CC2NC1, Annotation [C7H7NS-H]+, Rule of HR True', 137.01691: 'Theoretical m/z 137.017344, Mass diff 0 (0 ppm), Formula C6H5N2S', 163.03258: 'Theoretical m/z 163.032444, Mass diff 0 (0.84 ppm), SMILES N=C1SC2=CC=CC(=C2N1)C, Annotation [C8H8N2S-H]+, Rule of HR True', 190.04391: 'Theoretical m/z 190.043348, Mass diff 0.001 (2.96 ppm), SMILES N=1N=C2SC3=CC=CC(=C3N2C1)C, Annotation [C9H7N3S+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C9H7N3S,,5.514598 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,NHOWDZOIZKMVAI-KRWDZBQOSA-N,LC-ESI-Orbitrap,Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,CC BY-NC,2801,,Positive,Fenarimol,[M+H]+,60,331.0412,"{129.01041: 'Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO', 138.99483: 'Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True', 139.00581: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2', 140.02657: 'Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN', 149.01559: 'Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True', 156.06877: 'Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2', 157.07619: 'Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2', 164.0265: 'Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True', 165.07053: 'Theoretical m/z 165.070425, Mass diff -0.001 (0 ppm), Formula C13H9', 178.07843: 'Theoretical m/z 178.07825, Mass diff -0.001 (0 ppm), Formula C14H10', 183.0555: 'Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True', 185.07138: 'Theoretical m/z 185.070942, Mass diff 0 (2.37 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-H]+, Rule of HR True', 189.07033: 'Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9', 192.02161: 'Theoretical m/z 192.021066, Mass diff 0.001 (2.83 ppm), SMILES ClC=1C=CC=CC1C(O)C(=C)C=N, Annotation [C10H10ClNO-3H]+, Rule of HR True', 192.04518: 'Theoretical m/z 192.044882, Mass diff 0 (1.55 ppm), SMILES ClC=1C=CC=CC1CCC=NC=N, Annotation [C10H11ClN2-2H]+, Rule of HR False', 199.0313: 'Theoretical m/z 199.030908, Mass diff 0 (1.97 ppm), SMILES ClC=1C=CC=CC1CC=2C=CC=CC2, Annotation [C13H11Cl-3H]+, Rule of HR True', 204.08092: 'Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N', 205.06487: 'Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O', 206.07339: 'Theoretical m/z 206.073652, Mass diff 0 (0 ppm), Formula C12H13ClN', 216.08105: 'Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N', 217.06558: 'Theoretical m/z 217.06534, Mass diff -0.001 (0 ppm), Formula C16H9O', 219.0323: 'Theoretical m/z 219.031971, Mass diff 0 (1.5 ppm), SMILES ClC=1C=CC=CC1C(O)C=2C=NC=NC2, Annotation [C11H9ClN2O-H]+, Rule of HR True', 223.03162: 'Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True', 225.04663: 'Theoretical m/z 225.046548, Mass diff 0 (0.36 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-3H]+, Rule of HR True', 231.0923: 'Theoretical m/z 231.092223, Mass diff -0.001 (0 ppm), Formula C16H11N2', 232.07594: 'Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO', 232.99239: 'Theoretical m/z 232.991937, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-3H]+, Rule of HR True', 235.00783: 'Theoretical m/z 235.007587, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True', 238.04195: 'Theoretical m/z 238.041808, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-5H]+, Rule of HR True', 240.05751: 'Theoretical m/z 240.057458, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-3H]+, Rule of HR True', 241.04176: 'Theoretical m/z 241.041467, Mass diff 0 (1.22 ppm), SMILES ClC=1C=CC=CC1C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13ClO-3H]+, Rule of HR True', 243.09258: 'Theoretical m/z 243.091668, Mass diff 0.001 (3.75 ppm), SMILES N=1C=NC=C(C1)C(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2-3H]+, Rule of HR True', 250.04214: 'Theoretical m/z 250.041808, Mass diff 0 (1.33 ppm), SMILES ClC=1C=CC=CC1C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClN-5H]+, Rule of HR True', 251.0031: 'Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10Cl2O-H]+, Rule of HR True', 251.02657: 'Theoretical m/z 251.026368, Mass diff -0.001 (0 ppm), Formula C16H8ClO', 252.03401: 'Theoretical m/z 252.033647, Mass diff 0 (1.44 ppm), SMILES ClC=1C=CC=CC1C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15ClO-6H]+, Rule of HR False', 259.00827: 'Theoretical m/z 259.007593, Mass diff 0.001 (2.62 ppm), SMILES ClC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12Cl2-3H]+, Rule of HR True', 259.08661: 'Theoretical m/z 259.086603, Mass diff 0 (0.03 ppm), SMILES OC(C=1C=NC=NC1)(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2O-3H]+, Rule of HR True', 266.03717: 'Theoretical m/z 266.036712, Mass diff 0 (1.72 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-5H]+, Rule of HR True', 267.04504: 'Theoretical m/z 267.044537, Mass diff 0 (1.88 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-4H]+, Rule of HR False', 267.06848: 'Theoretical m/z 267.068353, Mass diff 0 (0.48 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15ClN2-3H]+, Rule of HR True', 268.05276: 'Theoretical m/z 268.052362, Mass diff 0 (1.49 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-3H]+, Rule of HR True', 276.03445: 'Theoretical m/z 276.034137, Mass diff 0 (1.13 ppm), SMILES ClC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13Cl2N-H]+, Rule of HR True', 277.0527: 'Theoretical m/z 277.052698, Mass diff 0 (0.01 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-3H]+, Rule of HR True', 279.06857: 'Theoretical m/z 279.068348, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C17H12N2OCl2,,6.876775 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,RQDJADAKIFFEKQ-IBGZPJMESA-N,LC-ESI-Orbitrap,N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,CC BY-NC,3202,,Positive,Fenbuconazole,[M+H]+,9,337.1223,"{89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 103.05439: 'Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 128.062: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 139.0309: 'Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True', 155.06064: 'Theoretical m/z 155.060378, Mass diff 0 (1.69 ppm), SMILES N#CC(C=1C=CC=CC1)(C)CN, Annotation [C10H12N2-5H]+, Rule of HR True', 163.0309: 'Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl'}",LC Orbitrap Fusion Tribrid MS,C19H17N4Cl,,7.045859 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,IJJVMEJXYNJXOJ-UHFFFAOYSA-N,LC-ESI-Orbitrap,Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1,CC BY-NC,3422,,Positive,Fluquinconazole,[M+H]+,22,376.0173,"{108.02471: 'Theoretical m/z 108.0244, Mass diff 0 (2.87 ppm), SMILES FC1=CC=C(N)C=C1, Annotation [C6H6FN-3H]+, Rule of HR True', 123.99523: 'Theoretical m/z 123.994851, Mass diff 0 (3.05 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True', 126.03514: 'Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO', 158.97679: 'Theoretical m/z 158.976831, Mass diff -0.001 (0 ppm), Formula C7H5Cl2', 163.03033: 'Theoretical m/z 163.030216, Mass diff 0 (0.7 ppm), SMILES O=C1NC=NC=2C=CC(F)=CC12, Annotation [C8H5FN2O-H]+, Rule of HR True', 181.04097: 'Theoretical m/z 181.040188, Mass diff -0.001 (0 ppm), Formula C11H5N2O', 243.01224: 'Theoretical m/z 243.012529, Mass diff 0 (0 ppm), Formula C13H5ClFN2', 244.01985: 'Theoretical m/z 244.019867, Mass diff -0.001 (0 ppm), Formula C16H3FNO', 251.97818: 'Theoretical m/z 251.978308, Mass diff 0 (0 ppm), Formula C12H5Cl2FN', 272.01474: 'Theoretical m/z 272.014716, Mass diff 0 (0.09 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3, Annotation [C14H8ClFN2O-2H]+, Rule of HR False', 278.98978: 'Theoretical m/z 278.988672, Mass diff 0.001 (3.97 ppm), SMILES FC1=CC=C(N=CNC2=CC=C(Cl)C=C2Cl)C=C1, Annotation [C13H9Cl2FN2-3H]+, Rule of HR True', 279.97287: 'Theoretical m/z 279.97268, Mass diff 0 (0.68 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1Cl)C=2C=CC=C(F)C2, Annotation [C13H8Cl2FNO-3H]+, Rule of HR True', 306.98392: 'Theoretical m/z 306.98357, Mass diff 0 (1.14 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3Cl, Annotation [C14H7Cl2FN2O-H]+, Rule of HR True', 313.02911: 'Theoretical m/z 313.02868, Mass diff 0 (1.37 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3, Annotation [C15H10ClFN4O-3H]+, Rule of HR True', 331.97888: 'Theoretical m/z 331.978825, Mass diff 0 (0.16 ppm), SMILES O=C(C=1C=CC=C(F)C1)N(C2=CC=C(Cl)C=C2Cl)CNC=N, Annotation [C15H12Cl2FN3O-7H]+, Rule of HR True', 349.00613: 'Theoretical m/z 349.005359, Mass diff 0.001 (2.21 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3Cl, Annotation [C15H9Cl2FN4O-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C16H8N5OCl2F,,7.093534 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,JWUCHKBSVLQQCO-INIZCTEOSA-N,LC-ESI-Orbitrap,Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O,CC BY-NC,1408,,Positive,Flutriafol,[M+H]+,11,302.1111,"{109.04492: 'Theoretical m/z 109.044803, Mass diff 0 (1.07 ppm), SMILES FC=1C=CC=CC1C, Annotation [C7H7F-H]+, Rule of HR True', 113.03991: 'Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO', 123.02419: 'Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC=1C=CC=CC1CO, Annotation [C7H7FO-3H]+, Rule of HR True', 137.03973: 'Theoretical m/z 137.039728, Mass diff 0 (0.02 ppm), SMILES FC=1C=CC=CC1C(O)C, Annotation [C8H9FO-3H]+, Rule of HR True', 165.06996: 'Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9', 194.05283: 'Theoretical m/z 194.052629, Mass diff 0 (1.03 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-6H]+, Rule of HR False', 195.06081: 'Theoretical m/z 195.060454, Mass diff 0 (1.82 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-5H]+, Rule of HR True', 215.0668: 'Theoretical m/z 215.06669, Mass diff 0 (0.51 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2F)C, Annotation [C14H12F2-3H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C16H13N3OF2,,5.240544 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,UYJUZNLFJAWNEZ-UHFFFAOYSA-N,LC-ESI-Orbitrap,c1coc(c1)c1nc2c([nH]1)cccc2,CC BY-NC,1202,,Positive,Fuberidazole,[M+H]+,15,185.0715,"{92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 103.05439: 'Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7', 118.05279: 'Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2]+, Rule of HR False', 119.06059: 'Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2+H]+, Rule of HR True', 128.04956: 'Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True', 129.04501: 'Theoretical m/z 129.044717, Mass diff 0 (2.27 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-3H]+, Rule of HR True', 129.05762: 'Theoretical m/z 129.057303, Mass diff 0 (2.46 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-2H]+, Rule of HR False', 130.06528: 'Theoretical m/z 130.065128, Mass diff 0 (1.17 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-H]+, Rule of HR True', 131.06062: 'Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True', 143.06068: 'Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True', 155.06064: 'Theoretical m/z 155.060373, Mass diff 0 (1.72 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-3H]+, Rule of HR True', 156.06877: 'Theoretical m/z 156.068198, Mass diff 0.001 (3.67 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-2H]+, Rule of HR False', 157.07619: 'Theoretical m/z 157.076023, Mass diff 0 (1.06 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-H]+, Rule of HR True', 185.0714: 'Theoretical m/z 185.070936, Mass diff 0 (2.51 ppm), SMILES N=1C=2C=CC=CC2NC1C=3OC=CC3, Annotation [C11H8N2O+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C11H8N2O,,2.456748 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,UFNOUKDBUJZYDE-UHFFFAOYSA-N,LC-ESI-Orbitrap,CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1,CC BY-NC,1619,,Positive,Cyproconazole_1,[M+H]+,4,292.122,"{89.03882: 'Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 138.99483: 'Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True', 139.00581: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2'}",LC Orbitrap Fusion Tribrid MS,C15H18N3OCl,,6.138374 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,UFNOUKDBUJZYDE-UHFFFAOYSA-N,LC-ESI-Orbitrap,CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1,CC BY-NC,1786,,Positive,Cyproconazole_2,[M+H]+,4,292.1225,"{89.03882: 'Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 138.99483: 'Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True', 139.00581: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2'}",LC Orbitrap Fusion Tribrid MS,C15H18N3OCl,,6.36811 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,URDNHJIVMYZFRT-UHFFFAOYSA-N,LC-ESI-Orbitrap,Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1,CC BY-NC,2657,,Positive,Diclobutrazol,[M+H]+,11,328.0983,"{122.99965: 'Theoretical m/z 122.999605, Mass diff 0 (0.37 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 158.97626: 'Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 172.9556: 'Theoretical m/z 172.956095, Mass diff 0 (0 ppm), Formula C7H3Cl2O', 172.99223: 'Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True', 174.97104: 'Theoretical m/z 174.971745, Mass diff 0 (0 ppm), Formula C7H5Cl2O', 186.97108: 'Theoretical m/z 186.971745, Mass diff 0 (0 ppm), Formula C8H5Cl2O', 199.00793: 'Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2'}",LC Orbitrap Fusion Tribrid MS,C15H19N3OCl2,,6.830443 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,BQYJATMQXGBDHF-UHFFFAOYSA-N,LC-ESI-Orbitrap,CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,CC BY-NC,4342,,Positive,Difenoconazole,[M+H]+,13,406.0727,"{129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 139.00626: 'Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2', 141.01048: 'Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO', 153.07042: 'Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9', 181.06517: 'Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O', 187.03149: 'Theoretical m/z 187.031453, Mass diff -0.001 (0 ppm), Formula C12H8Cl', 215.02702: 'Theoretical m/z 215.026368, Mass diff -0.001 (0 ppm), Formula C13H8ClO', 216.03418: 'Theoretical m/z 216.03468, Mass diff 0 (0 ppm), Formula C10H12Cl2N', 223.00838: 'Theoretical m/z 223.008131, Mass diff -0.001 (0 ppm), Formula C12H9Cl2', 251.0031: 'Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)C)C=C1, Annotation [C13H10Cl2O-H]+, Rule of HR True', 264.98291: 'Theoretical m/z 264.981775, Mass diff 0.001 (4.28 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)CO)C=C1, Annotation [C13H10Cl2O2-3H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C19H17N3O3Cl2,,7.351549 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,FBOUIAKEJMZPQG-CQSZACIVSA-N,LC-ESI-Orbitrap,Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1,CC BY-NC,3119,,Positive,Diniconazole,[M+H]+,52,326.0832,"{87.0807: 'Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True', 110.0716: 'Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=1C=NN(C1)C(=C)C, Annotation [C5H7N3+H]+, Rule of HR True', 123.00002: 'Theoretical m/z 122.999605, Mass diff 0 (3.38 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 141.07028: 'Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9', 143.08594: 'Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11', 145.0649: 'Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O', 148.08749: 'Theoretical m/z 148.086923, Mass diff 0.001 (3.83 ppm), SMILES N=1C=NN(C1)C(=C)CC(C)C, Annotation [C8H13N3-3H]+, Rule of HR True', 153.07042: 'Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9', 158.97679: 'Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 165.01022: 'Theoretical m/z 165.010717, Mass diff 0 (0 ppm), Formula C9H6ClO', 166.0183: 'Theoretical m/z 166.01903, Mass diff 0 (0 ppm), Formula C6H10Cl2N', 169.10155: 'Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13', 170.97658: 'Theoretical m/z 170.976276, Mass diff 0 (1.78 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2-H]+, Rule of HR True', 172.95621: 'Theoretical m/z 172.956095, Mass diff -0.001 (0 ppm), Formula C7H3Cl2O', 172.96719: 'Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2', 172.99223: 'Theoretical m/z 172.991926, Mass diff 0 (1.76 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2+H]+, Rule of HR True', 175.0313: 'Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl', 179.02609: 'Theoretical m/z 179.026368, Mass diff 0 (0 ppm), Formula C10H8ClO', 180.03384: 'Theoretical m/z 180.03468, Mass diff 0 (0 ppm), Formula C7H12Cl2N', 182.07175: 'Theoretical m/z 182.071822, Mass diff 0 (0 ppm), Formula C11H8N3', 182.97643: 'Theoretical m/z 182.976281, Mass diff 0 (0.81 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-3H]+, Rule of HR True', 184.99236: 'Theoretical m/z 184.991932, Mass diff 0 (2.32 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-H]+, Rule of HR True', 185.98766: 'Theoretical m/z 185.987186, Mass diff 0 (2.55 ppm), SMILES ClC1=CC=C(C=CN)C(Cl)=C1, Annotation [C8H7Cl2N-H]+, Rule of HR True', 189.0215: 'Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2', 189.04662: 'Theoretical m/z 189.047103, Mass diff 0 (0 ppm), Formula C12H10Cl', 190.02985: 'Theoretical m/z 190.029289, Mass diff -0.001 (0 ppm), Formula C13H4NO', 191.02502: 'Theoretical m/z 191.024538, Mass diff -0.001 (0 ppm), Formula C12H3N2O', 193.04185: 'Theoretical m/z 193.042018, Mass diff 0 (0 ppm), Formula C11H10ClO', 196.99208: 'Theoretical m/z 196.992481, Mass diff 0 (0 ppm), Formula C10H7Cl2', 203.03725: 'Theoretical m/z 203.037601, Mass diff 0 (0 ppm), Formula C11H8ClN2', 203.06287: 'Theoretical m/z 203.062209, Mass diff 0.001 (3.25 ppm), SMILES ClC=1C=CC=CC1C=CCC(C)(C)C, Annotation [C13H17Cl-5H]+, Rule of HR True', 205.01678: 'Theoretical m/z 205.016865, Mass diff 0 (0 ppm), Formula C10H6ClN2O', 207.0574: 'Theoretical m/z 207.057668, Mass diff 0 (0 ppm), Formula C12H12ClO', 216.03247: 'Theoretical m/z 216.032297, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-3H]+, Rule of HR True', 217.0407: 'Theoretical m/z 217.040122, Mass diff 0.001 (2.67 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-2H]+, Rule of HR False', 230.04839: 'Theoretical m/z 230.0485, Mass diff 0 (0 ppm), Formula C12H9ClN3', 234.04297: 'Theoretical m/z 234.042865, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)CO, Annotation [C11H10ClN3O-H]+, Rule of HR True', 240.0096: 'Theoretical m/z 240.008985, Mass diff 0.001 (2.56 ppm), SMILES ClC1=CC=C(C=CN2N=CN=C2)C(Cl)=C1, Annotation [C10H7Cl2N3+H]+, Rule of HR True', 252.00932: 'Theoretical m/z 252.008976, Mass diff 0 (1.37 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)C)C(Cl)=C1, Annotation [C11H9Cl2N3-H]+, Rule of HR True', 264.0097: 'Theoretical m/z 264.009528, Mass diff -0.001 (0 ppm), Formula C12H8Cl2N3', 270.01987: 'Theoretical m/z 270.019545, Mass diff 0 (1.21 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CO)C(Cl)=C1, Annotation [C11H9Cl2N3O+H]+, Rule of HR True', 278.02554: 'Theoretical m/z 278.024621, Mass diff 0.001 (3.3 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CCC)C(Cl)=C1, Annotation [C13H13Cl2N3-3H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C15H17N3OCl2,,6.999194 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,ZMYFCFLJBGAQRS-IAGOWNOFSA-N,LC-ESI-Orbitrap,Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,CC BY-NC,3124,,Positive,Epoxiconazole,[M+H]+,12,330.0806,"{91.05464: 'Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 101.03878: 'Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5', 113.01572: 'Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True', 113.04023: 'Theoretical m/z 113.040268, Mass diff -0.001 (0 ppm), Formula C6H6FO', 119.04978: 'Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O', 121.04521: 'Theoretical m/z 121.044809, Mass diff 0 (3.32 ppm), SMILES FC1=CC=C(C=C1)CC, Annotation [C8H9F-3H]+, Rule of HR True', 123.02455: 'Theoretical m/z 123.024072, Mass diff 0 (3.89 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True', 129.04501: 'Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2', 138.99483: 'Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True', 141.01048: 'Theoretical m/z 141.010166, Mass diff 0 (2.23 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C17H13N3OClF,,6.999194 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,DWRKFAJEBUWTQM-UHFFFAOYSA-N,LC-ESI-Orbitrap,CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,CC BY-NC,2581,,Positive,Etaconazole,[M+H]+,10,328.0626,"{122.99965: 'Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl', 125.01532: 'Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 158.97626: 'Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 172.9556: 'Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True', 172.99223: 'Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True', 174.97166: 'Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True', 190.96622: 'Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True', 199.00793: 'Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2'}",LC Orbitrap Fusion Tribrid MS,C14H15N3O2Cl2,,6.802904 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,BBXXLROWFHWFQY-UHFFFAOYSA-N,LC-ESI-Orbitrap,CCCCc1c(O)nc(=NCC)[nH]c1C,CC BY-NC,1043,,Positive,Ethirimol,[M+H]+,32,210.1608,"{93.07027: 'Theoretical m/z 93.069877, Mass diff 0 (4.23 ppm), SMILES C=C(C)CCCC, Annotation [C7H14-5H]+, Rule of HR True', 95.06072: 'Theoretical m/z 95.060375, Mass diff 0 (3.63 ppm), SMILES N1=CC=C(NC1)C, Annotation [C5H8N2-H]+, Rule of HR True', 95.08585: 'Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True', 96.0446: 'Theoretical m/z 96.044389, Mass diff 0 (2.2 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-3H]+, Rule of HR True', 97.03999: 'Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True', 98.06031: 'Theoretical m/z 98.060039, Mass diff 0 (2.76 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-H]+, Rule of HR True', 105.07019: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 107.07314: 'Theoretical m/z 107.072949, Mass diff 0 (1.79 ppm), SMILES N=CC(=C)CCCC, Annotation [C7H13N-4H]+, Rule of HR False', 109.0761: 'Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True', 110.06044: 'Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES N=C(O)C(=CC)CC, Annotation [C6H11NO-3H]+, Rule of HR True', 110.0716: 'Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=C1N=CC=C(N1)C, Annotation [C5H7N3+H]+, Rule of HR True', 110.09671: 'Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True', 112.11221: 'Theoretical m/z 112.112072, Mass diff 0 (1.23 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-H]+, Rule of HR True', 114.06642: 'Theoretical m/z 114.066188, Mass diff 0 (2.03 ppm), SMILES OC=NC(=NCC)N, Annotation [C4H9N3O-H]+, Rule of HR True', 120.081: 'Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True', 122.07138: 'Theoretical m/z 122.07127, Mass diff 0 (0.9 ppm), SMILES N1=CC=C(NC1=NC)C, Annotation [C6H9N3-H]+, Rule of HR True', 122.09672: 'Theoretical m/z 122.096422, Mass diff 0 (2.44 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True', 123.05569: 'Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=NCNC(=C1C)C, Annotation [C6H10N2O-3H]+, Rule of HR True', 138.06627: 'Theoretical m/z 138.066181, Mass diff 0 (0.65 ppm), SMILES OC1=NC(=NC)NC(=C1)C, Annotation [C6H9N3O-H]+, Rule of HR True', 140.10709: 'Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True', 150.10286: 'Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N=C1N=CC(=CN1)CCCC, Annotation [C8H13N3-H]+, Rule of HR True', 152.08211: 'Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True', 165.10242: 'Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES N=CN=C(O)C(=CC)CCCC, Annotation [C9H16N2O-3H]+, Rule of HR True', 166.09755: 'Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES N=C1N=C(O)C(=CN1)CCCC, Annotation [C8H13N3O-H]+, Rule of HR True', 182.12912: 'Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True', 193.13402: 'Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True', 210.15997: 'Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C11H19N3O,,2.246086 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,STMIIPIFODONDC-AWEZNQCLSA-N,LC-ESI-Orbitrap,CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O,CC BY-NC,2543,,Positive,Hexaconazole,[M+H]+,16,314.0833,"{115.05463: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 123.00002: 'Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl', 125.0157: 'Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl', 129.01041: 'Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO', 139.00626: 'Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2', 146.97656: 'Theoretical m/z 146.976286, Mass diff 0 (1.87 ppm), SMILES ClC1=CC=CC(Cl)=C1, Annotation [C6H4Cl2+H]+, Rule of HR True', 149.01559: 'Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl', 153.01047: 'Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO', 158.97679: 'Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 170.97658: 'Theoretical m/z 170.976281, Mass diff 0 (1.75 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-3H]+, Rule of HR True', 172.99223: 'Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True', 174.97166: 'Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True', 184.99236: 'Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True', 188.98734: 'Theoretical m/z 188.98685, Mass diff 0 (2.59 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C14H17N3OCl2,,6.793731 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,QTYCMDBMOLSEAM-UHFFFAOYSA-N,LC-ESI-Orbitrap,CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C,CC BY-NC,3476,,Positive,Ipconazole,[M+H]+,18,334.1694,"{89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 95.08585: 'Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCC(C)C, Annotation [C7H16-5H]+, Rule of HR True', 109.10148: 'Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC(C)C1CCCC1, Annotation [C8H16-3H]+, Rule of HR True', 115.05463: 'Theoretical m/z 115.054229, Mass diff 0 (3.49 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True', 116.06245: 'Theoretical m/z 116.062054, Mass diff 0 (3.41 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 128.06239: 'Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False', 139.03134: 'Theoretical m/z 139.030903, Mass diff 0 (3.15 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True', 149.01559: 'Theoretical m/z 149.015258, Mass diff 0 (2.23 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-5H]+, Rule of HR True', 151.03107: 'Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True', 155.06064: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 163.0309: 'Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True', 165.04663: 'Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True', 177.04655: 'Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CCCCC, Annotation [C11H15Cl-5H]+, Rule of HR True', 191.06258: 'Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)CC2CCCC2, Annotation [C12H15Cl-3H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C18H24N3OCl,,7.112235 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,XWPZUHJBOLQNMN-UHFFFAOYSA-N,LC-ESI-Orbitrap,OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,CC BY-NC,3161,,Positive,Metconazole,[M+H]+,13,320.1538,"{95.08585: 'Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES CC1(C)CCCC1, Annotation [C7H14-3H]+, Rule of HR True', 107.08563: 'Theoretical m/z 107.085525, Mass diff 0 (0.98 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-5H]+, Rule of HR True', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 128.06239: 'Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False', 139.0309: 'Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True', 141.07028: 'Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9', 151.03107: 'Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True', 163.0309: 'Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True', 165.04663: 'Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True', 177.04655: 'Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC(C)CC, Annotation [C11H15Cl-5H]+, Rule of HR True', 191.06258: 'Theoretical m/z 191.062209, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CCCCCC, Annotation [C12H17Cl-5H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C17H22N3OCl,,7.017605 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,SAPGTCDSBGMXCD-KRWDZBQOSA-N,LC-ESI-Orbitrap,Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,CC BY-NC,1883,,Positive,Nuarimol,[M+H]+,59,315.0705,"{113.03991: 'Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO', 123.02419: 'Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True', 123.03554: 'Theoretical m/z 123.035851, Mass diff 0 (0 ppm), Formula C6H4FN2', 128.04956: 'Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N', 129.01041: 'Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO', 133.0451: 'Theoretical m/z 133.044809, Mass diff 0 (2.19 ppm), SMILES FC1=CC=C(C=C1)CC=C, Annotation [C9H9F-3H]+, Rule of HR True', 138.99483: 'Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True', 139.00581: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2', 140.02657: 'Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN', 146.06032: 'Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO', 148.05606: 'Theoretical m/z 148.055703, Mass diff 0 (2.41 ppm), SMILES FC1=CC=C(C=C1)CCC=N, Annotation [C9H10FN-3H]+, Rule of HR True', 149.01559: 'Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True', 155.06064: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 156.06824: 'Theoretical m/z 156.068748, Mass diff 0 (0 ppm), Formula C10H8N2', 157.07619: 'Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2', 164.0265: 'Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True', 175.06673: 'Theoretical m/z 175.066598, Mass diff 0 (0.75 ppm), SMILES FC1=CC=C(C=C1)CCC=NC=N, Annotation [C10H11FN2-3H]+, Rule of HR True', 176.05058: 'Theoretical m/z 176.050622, Mass diff 0 (0.24 ppm), SMILES FC1=CC=C(C=C1)C(O)C(=C)C=N, Annotation [C10H10FNO-3H]+, Rule of HR True', 177.06996: 'Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9', 183.0555: 'Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True', 183.06081: 'Theoretical m/z 183.060449, Mass diff 0 (1.97 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2, Annotation [C13H11F-3H]+, Rule of HR True', 197.07671: 'Theoretical m/z 197.076104, Mass diff 0.001 (3.07 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)C, Annotation [C14H13F-3H]+, Rule of HR True', 203.0621: 'Theoretical m/z 203.061512, Mass diff 0.001 (2.9 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=NC=NC2, Annotation [C11H9FN2O-H]+, Rule of HR True', 204.08092: 'Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N', 205.06487: 'Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O', 207.06059: 'Theoretical m/z 207.060454, Mass diff 0 (0.65 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-5H]+, Rule of HR True', 209.07669: 'Theoretical m/z 209.076104, Mass diff 0.001 (2.8 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-3H]+, Rule of HR True', 217.0218: 'Theoretical m/z 217.021478, Mass diff 0 (1.48 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-3H]+, Rule of HR True', 219.03754: 'Theoretical m/z 219.037128, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-H]+, Rule of HR True', 222.07198: 'Theoretical m/z 222.071349, Mass diff 0.001 (2.84 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-5H]+, Rule of HR True', 223.03162: 'Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True', 224.08748: 'Theoretical m/z 224.086999, Mass diff 0 (2.15 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-3H]+, Rule of HR True', 225.07111: 'Theoretical m/z 225.071023, Mass diff 0 (0.39 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13FO-3H]+, Rule of HR True', 231.03761: 'Theoretical m/z 231.037134, Mass diff 0 (2.06 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)C, Annotation [C14H12ClF-3H]+, Rule of HR True', 232.07594: 'Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO', 234.07179: 'Theoretical m/z 234.071349, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FN-5H]+, Rule of HR True', 235.032: 'Theoretical m/z 235.032047, Mass diff 0 (0.2 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10ClFO-H]+, Rule of HR True', 235.05521: 'Theoretical m/z 235.055918, Mass diff 0 (0 ppm), Formula C16H8FO', 236.06332: 'Theoretical m/z 236.063188, Mass diff 0 (0.56 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15FO-6H]+, Rule of HR False', 243.03766: 'Theoretical m/z 243.037134, Mass diff 0.001 (2.17 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12ClF-3H]+, Rule of HR True', 250.06654: 'Theoretical m/z 250.066268, Mass diff 0 (1.09 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-5H]+, Rule of HR True', 251.07462: 'Theoretical m/z 251.074093, Mass diff 0.001 (2.1 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-4H]+, Rule of HR False', 251.0981: 'Theoretical m/z 251.097909, Mass diff 0 (0.76 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15FN2-3H]+, Rule of HR True', 252.08234: 'Theoretical m/z 252.081918, Mass diff 0 (1.67 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-3H]+, Rule of HR True', 260.06421: 'Theoretical m/z 260.063678, Mass diff 0.001 (2.04 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13ClFN-H]+, Rule of HR True', 261.08243: 'Theoretical m/z 261.082239, Mass diff 0 (0.73 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-3H]+, Rule of HR True', 263.09796: 'Theoretical m/z 263.097889, Mass diff 0 (0.27 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-H]+, Rule of HR True', 270.04846: 'Theoretical m/z 270.048028, Mass diff 0 (1.6 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2Cl, Annotation [C16H13ClFN-3H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C17H12N2OClF,,6.452959 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,RMOGWMIKYWRTKW-UONOGXRCSA-N,LC-ESI-Orbitrap,OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,CC BY-NC,1764,,Positive,Paclobutrazol,[M+H]+,22,294.1362,"{87.0807: 'Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True', 89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 95.04928: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 102.04659: 'Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6', 103.05439: 'Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7', 113.0154: 'Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True', 115.0543: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.06211: 'Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 137.01562: 'Theoretical m/z 137.015252, Mass diff 0 (2.68 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-3H]+, Rule of HR True', 139.0309: 'Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True', 141.01048: 'Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO', 151.03107: 'Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True', 165.04663: 'Theoretical m/z 165.047103, Mass diff 0 (0 ppm), Formula C10H10Cl'}",LC Orbitrap Fusion Tribrid MS,C15H20N3OCl,,6.358851 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,WKBPZYKAUNRMKP-JTQLQIEISA-N,LC-ESI-Orbitrap,CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1,CC BY-NC,2459,,Positive,Penconazole,[M+H]+,5,284.0724,"{102.04659: 'Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6', 122.99965: 'Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 158.97626: 'Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 172.99223: 'Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C13H15N3Cl2,,6.747501 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,STJLVHWMYQXCPB-UHFFFAOYSA-N,LC-ESI-Orbitrap,CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,CC BY-NC,3131,,Positive,Propiconazole,[M+H]+,5,342.0777,"{122.99965: 'Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl', 158.97626: 'Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 172.9556: 'Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True', 186.97108: 'Theoretical m/z 186.9712, Mass diff 0 (0.64 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-3H]+, Rule of HR True', 190.96622: 'Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C15H17N3O2Cl2,,6.999194 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,PXMNMQRDXWABCY-INIZCTEOSA-N,LC-ESI-Orbitrap,Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,CC BY-NC,2993,,Positive,Tebuconazole,[M+H]+,15,308.1532,"{89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 103.05439: 'Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True', 115.0543: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.06211: 'Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 133.06488: 'Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 139.0309: 'Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True', 143.06068: 'Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2', 144.09352: 'Theoretical m/z 144.0939, Mass diff 0 (0 ppm), Formula C11H12', 151.03107: 'Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True', 165.04663: 'Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True', 179.0621: 'Theoretical m/z 179.062753, Mass diff 0 (0 ppm), Formula C11H12Cl'}",LC Orbitrap Fusion Tribrid MS,C16H22N3OCl,,6.933391 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,LQDARGUHUSPFNL-QMMMGPOBSA-N,LC-ESI-Orbitrap,Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,CC BY-NC,1845,,Positive,Tetraconazole,[M+H]+,6,372.0302,"{115.05463: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 149.01559: 'Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl', 150.02344: 'Theoretical m/z 150.023428, Mass diff -0.001 (0 ppm), Formula C4H6ClFN3', 158.97679: 'Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 176.96693: 'Theoretical m/z 176.967409, Mass diff 0 (0 ppm), Formula C7H4Cl2F', 184.99236: 'Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C13H11N3OCl2F4,,6.434036 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,HSMVPDGQOIQYSR-UHFFFAOYSA-N,LC-ESI-Orbitrap,CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1,CC BY-NC,2640,,Positive,Triflumizole,[M+H]+,2,346.094,"{278.05542: 'Theoretical m/z 278.055408, Mass diff 0 (0.04 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=CCOCCC, Annotation [C12H13ClF3NO-H]+, Rule of HR True', 346.09351: 'Theoretical m/z 346.092848, Mass diff 0.001 (1.91 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=C(N2C=NC=C2)COCCC, Annotation [C15H15ClF3N3O+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C15H15N3OClF3,,6.821252 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,PPDBOQMNKNNODG-QGZVFWFLSA-N,LC-ESI-Orbitrap,OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C,CC BY-NC,2549,,Positive,Triticonazole,[M+H]+,59,318.1369,"{89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 91.05464: 'Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 95.04953: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 95.08585: 'Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCC(C)(C)CC, Annotation [C7H16-5H]+, Rule of HR True', 105.04505: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 105.07019: 'Theoretical m/z 105.069876, Mass diff 0 (2.99 ppm), SMILES C=CC=1C=CC=CC1, Annotation [C8H8+H]+, Rule of HR True', 109.06509: 'Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O', 109.10148: 'Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-3H]+, Rule of HR True', 113.01572: 'Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True', 115.05463: 'Theoretical m/z 115.054223, Mass diff 0 (3.53 ppm), SMILES C=1C=CC(=CC1)C=CC, Annotation [C9H10-3H]+, Rule of HR True', 123.0806: 'Theoretical m/z 123.080438, Mass diff 0 (1.32 ppm), SMILES OC1C(=C)CCC1(C)C, Annotation [C8H14O-3H]+, Rule of HR True', 124.08866: 'Theoretical m/z 124.088268, Mass diff 0 (3.16 ppm), SMILES OC1(C)CCCC1(C)C, Annotation [C8H16O-4H]+, Rule of HR False', 125.0157: 'Theoretical m/z 125.015255, Mass diff 0 (3.56 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 128.06239: 'Theoretical m/z 128.062054, Mass diff 0 (2.62 ppm), SMILES C=1C=CC(=CC1)C=CCC, Annotation [C10H12-4H]+, Rule of HR False', 138.99483: 'Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO', 139.03134: 'Theoretical m/z 139.030897, Mass diff 0 (3.19 ppm), SMILES ClC1=CC=C(C=C)C=C1, Annotation [C8H7Cl+H]+, Rule of HR True', 141.01048: 'Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO', 141.07028: 'Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9', 145.0649: 'Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O', 149.01559: 'Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-3H]+, Rule of HR True', 151.03107: 'Theoretical m/z 151.030903, Mass diff 0 (1.11 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-H]+, Rule of HR True', 153.06992: 'Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9', 155.06064: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 155.07307: 'Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N', 155.08603: 'Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11', 162.97058: 'Theoretical m/z 162.969915, Mass diff -0.001 (0 ppm), Formula C7ClN2O', 163.0309: 'Theoretical m/z 163.030908, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-3H]+, Rule of HR True', 165.04663: 'Theoretical m/z 165.046558, Mass diff 0 (0.44 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-H]+, Rule of HR True', 165.06996: 'Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9', 167.08606: 'Theoretical m/z 167.086075, Mass diff -0.001 (0 ppm), Formula C13H11', 174.97041: 'Theoretical m/z 174.969915, Mass diff -0.001 (0 ppm), Formula C8ClN2O', 175.0313: 'Theoretical m/z 175.030898, Mass diff 0 (2.3 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-5H]+, Rule of HR True', 177.04655: 'Theoretical m/z 177.046548, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-3H]+, Rule of HR True', 181.10179: 'Theoretical m/z 181.10118, Mass diff 0.001 (3.37 ppm), SMILES C=1C=CC(=CC1)C=C2CCC(C)(C)C2, Annotation [C14H18-5H]+, Rule of HR True', 189.04662: 'Theoretical m/z 189.046554, Mass diff 0 (0.35 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-5H]+, Rule of HR True', 190.04179: 'Theoretical m/z 190.041808, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CCN, Annotation [C11H14ClN-5H]+, Rule of HR True', 191.06258: 'Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-3H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C17H20N3OCl,,6.793731 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,KWVYSEWJJXXTEZ-GDMNSMANSA-N,LC-ESI-Orbitrap,CCOC1C(OC)C(OC2CC3C(C2)C(=CC2C3C=C3C2CC(=O)OC(CC)CCCC(C(C3=O)C)OC2CCC(C(O2)C)N(C)C)C)OC(C1OC)C,CC BY-NC,3229,,Positive,Spinetoram L,[M+H]+,21,760.5021,"{85.06505: 'Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True', 87.04429: 'Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True', 95.04928: 'Theoretical m/z 95.049144, Mass diff 0 (1.43 ppm), SMILES O=CC1=CCCC1, Annotation [C6H8O-H]+, Rule of HR True', 97.06514: 'Theoretical m/z 97.064788, Mass diff 0 (3.63 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True', 98.09655: 'Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True', 99.04415: 'Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True', 99.08067: 'Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True', 101.06004: 'Theoretical m/z 101.059709, Mass diff 0 (3.28 ppm), SMILES O(C)CCOCC, Annotation [C5H12O2-3H]+, Rule of HR True', 111.04435: 'Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True', 115.0755: 'Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True', 124.11241: 'Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N', 125.05997: 'Theoretical m/z 125.059703, Mass diff 0 (2.13 ppm), SMILES O=C(O)CC1C=CCC1, Annotation [C7H10O2-H]+, Rule of HR True', 127.07556: 'Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True', 142.12299: 'Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True', 157.08623: 'Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True', 160.13321: 'Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True', 169.10155: 'Theoretical m/z 169.10118, Mass diff 0 (2.19 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1, Annotation [C13H18-5H]+, Rule of HR True', 183.11732: 'Theoretical m/z 183.11682, Mass diff 0 (2.73 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C14H20-5H]+, Rule of HR True', 211.11166: 'Theoretical m/z 211.111739, Mass diff 0 (0.38 ppm), SMILES O=CC1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C15H20O-5H]+, Rule of HR True', 213.09132: 'Theoretical m/z 213.091003, Mass diff 0 (1.49 ppm), SMILES O=CC1=CC2C(C=C(C)C3CC(O)CC23)C1, Annotation [C14H18O2-5H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C43H69NO10,,6.970665 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,GCKZANITAMOIAR-XWVCPFKXSA-N,LC-ESI-Orbitrap,CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C,CC BY-NC,3373,,Positive,Emamectin benzoate,[M+H]+,11,886.5328,"{95.04928: 'Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1CC=CC(C)C1, Annotation [C6H10O-3H]+, Rule of HR True', 98.06031: 'Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO', 108.08107: 'Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N', 109.10148: 'Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES C=CCCC(C)CC, Annotation [C8H16-3H]+, Rule of HR True', 114.0916: 'Theoretical m/z 114.09134, Mass diff 0 (2.28 ppm), SMILES O(C)CC(NC)CC, Annotation [C6H15NO-3H]+, Rule of HR True', 119.08569: 'Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11', 123.11689: 'Theoretical m/z 123.11683, Mass diff 0 (0.49 ppm), SMILES C=CC(C)CC(C)CC, Annotation [C9H18-3H]+, Rule of HR True', 126.09174: 'Theoretical m/z 126.091889, Mass diff 0 (0 ppm), Formula C7H12NO', 140.10709: 'Theoretical m/z 140.107539, Mass diff 0 (0 ppm), Formula C8H14NO', 158.11794: 'Theoretical m/z 158.117557, Mass diff 0 (2.42 ppm), SMILES O(C)C1CCOC(C)C1NC, Annotation [C8H17NO2-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C49H75NO13,,6.999389 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,RYAUSSKQMZRMAI-ALOPSCKCSA-N,LC-ESI-Orbitrap,CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,CC BY-NC,1283,,Positive,Fenpropimorph,[M+H]+,14,304.2642,"{91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 98.09655: 'Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(CCC)CCC, Annotation [C6H15N-3H]+, Rule of HR True', 102.09142: 'Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OC(C)CN(C)C, Annotation [C5H13NO-H]+, Rule of HR True', 105.0699: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 107.08563: 'Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11', 116.10709: 'Theoretical m/z 116.106993, Mass diff 0 (0.84 ppm), SMILES O1CCN(C)CC1C, Annotation [C6H13NO+H]+, Rule of HR True', 117.06997: 'Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-3H]+, Rule of HR True', 119.08569: 'Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-H]+, Rule of HR True', 130.1226: 'Theoretical m/z 130.122633, Mass diff 0 (0.25 ppm), SMILES O1C(C)CN(C)CC1C, Annotation [C7H15NO+H]+, Rule of HR True', 132.09351: 'Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False', 145.10147: 'Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13', 147.11678: 'Theoretical m/z 147.116825, Mass diff 0 (0.3 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True', 161.13254: 'Theoretical m/z 161.13248, Mass diff 0 (0.37 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True', 304.26379: 'Theoretical m/z 304.263502, Mass diff 0 (0.95 ppm), SMILES O1C(C)CN(CC1C)CC(C)CC2=CC=C(C=C2)C(C)(C)C, Annotation [C20H33NO+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C20H33NO,,4.613603 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,DTDSAWVUFPGDMX-UHFFFAOYSA-N,LC-ESI-Orbitrap,CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C,CC BY-NC,4501,,Positive,Spirodiclofen,[M+H]+,3,411.1127,"{313.03952: 'Theoretical m/z 313.039289, Mass diff 0 (0.74 ppm), SMILES O=C1OC2(C(O)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C15H14Cl2O3+H]+, Rule of HR True', 411.11246: 'Theoretical m/z 411.11244, Mass diff 0 (0.05 ppm), SMILES O=C1OC2(C(OC(=O)C(C)(C)CC)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C21H24Cl2O4+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C21H24O4Cl2,,7.279784 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,SRJQTHAZUNRMPR-SFGMUSMWSA-N,LC-ESI-Orbitrap,CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=CC1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC,CC BY-NC,2899,,Positive,Spinosad,[M+H]+,24,732.4695,"{85.06505: 'Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True', 95.08585: 'Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCCCC, Annotation [C7H16-5H]+, Rule of HR True', 97.06514: 'Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-3H]+, Rule of HR True', 98.09655: 'Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True', 99.04415: 'Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True', 99.08067: 'Theoretical m/z 99.08044, Mass diff 0 (2.32 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-H]+, Rule of HR True', 101.05976: 'Theoretical m/z 101.059703, Mass diff 0 (0.56 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-H]+, Rule of HR True', 113.05991: 'Theoretical m/z 113.059709, Mass diff 0 (1.78 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-3H]+, Rule of HR True', 115.0755: 'Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-H]+, Rule of HR True', 124.11241: 'Theoretical m/z 124.112075, Mass diff 0 (2.7 ppm), SMILES N(C)(C)C(CC)CCC, Annotation [C8H19N-5H]+, Rule of HR True', 125.05997: 'Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES O(C)C1OC(C)CCC1, Annotation [C7H14O2-5H]+, Rule of HR True', 129.09106: 'Theoretical m/z 129.091007, Mass diff 0 (0.41 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-H]+, Rule of HR True', 142.12299: 'Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True', 145.08598: 'Theoretical m/z 145.085926, Mass diff 0 (0.37 ppm), SMILES O=CC(C)COCOCC, Annotation [C7H14O3-H]+, Rule of HR True', 155.08551: 'Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11', 157.08623: 'Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O=COC(CC)CCCCO, Annotation [C8H16O3-3H]+, Rule of HR True', 160.13321: 'Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True', 169.10155: 'Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13', 183.08075: 'Theoretical m/z 183.080449, Mass diff 0 (1.64 ppm), SMILES O=C(C1=CC2CC(C=CC2C1)C)CC, Annotation [C13H18O-7H]+, Rule of HR True', 197.09599: 'Theoretical m/z 197.096089, Mass diff 0 (0.5 ppm), SMILES O=C(C1=CC2C(C=CC(C)C2C)C1)CC, Annotation [C14H20O-7H]+, Rule of HR True', 199.07574: 'Theoretical m/z 199.075905, Mass diff 0 (0 ppm), Formula C13H11O2', 201.0916: 'Theoretical m/z 201.091008, Mass diff 0.001 (2.94 ppm), SMILES O=C(OC(C)CC)CC1C=CCC1C=C, Annotation [C13H20O2-7H]+, Rule of HR True', 225.09103: 'Theoretical m/z 225.091008, Mass diff 0 (0.1 ppm), SMILES O=CCC1C(=CC2CC(C=CC21)C)C(=O)CC, Annotation [C15H20O2-7H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C41H65NO10,,6.884336 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,CLSVJBIHYWPGQY-UHFFFAOYSA-N,LC-ESI-Orbitrap,CCOC(=O)OC1=C(C(=NC21CCC(CC2)OC)O)c1cc(C)ccc1C,CC BY-NC,1978,,Positive,Spirotetramat,[M+H]+,25,374.1972,"{117.07031: 'Theoretical m/z 117.069879, Mass diff 0 (3.68 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-3H]+, Rule of HR True', 119.08569: 'Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-H]+, Rule of HR True', 131.08598: 'Theoretical m/z 131.085529, Mass diff 0 (3.44 ppm), SMILES C=CC1=CC(=CC=C1C)C, Annotation [C10H12-H]+, Rule of HR True', 143.08594: 'Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-3H]+, Rule of HR True', 145.06535: 'Theoretical m/z 145.064798, Mass diff 0.001 (3.81 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True', 145.10147: 'Theoretical m/z 145.101169, Mass diff 0 (2.07 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-H]+, Rule of HR True', 147.08087: 'Theoretical m/z 147.080448, Mass diff 0 (2.87 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-H]+, Rule of HR True', 155.08603: 'Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11', 157.10155: 'Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13', 160.11253: 'Theoretical m/z 160.112074, Mass diff 0 (2.85 ppm), SMILES N=CC(=C)C1=CC(=CC=C1C)C, Annotation [C11H13N+H]+, Rule of HR True', 169.10155: 'Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13', 173.06003: 'Theoretical m/z 173.059701, Mass diff 0 (1.9 ppm), SMILES O=COC=CC1=CC(=CC=C1C)C, Annotation [C11H12O2-3H]+, Rule of HR True', 173.09608: 'Theoretical m/z 173.09664, Mass diff 0 (0 ppm), Formula C12H13O', 183.11732: 'Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15', 188.10699: 'Theoretical m/z 188.106993, Mass diff 0 (0.01 ppm), SMILES OC1=NCC=C1C=2C=C(C=CC2C)C, Annotation [C12H13NO+H]+, Rule of HR True', 197.13313: 'Theoretical m/z 197.133026, Mass diff -0.001 (0 ppm), Formula C15H17', 207.11739: 'Theoretical m/z 207.117375, Mass diff -0.001 (0 ppm), Formula C16H15', 216.10236: 'Theoretical m/z 216.101902, Mass diff 0 (2.12 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)C, Annotation [C13H15NO2-H]+, Rule of HR True', 225.12729: 'Theoretical m/z 225.12794, Mass diff 0 (0 ppm), Formula C16H17O', 244.13345: 'Theoretical m/z 244.133213, Mass diff 0 (0.97 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)(C)CC, Annotation [C15H19NO2-H]+, Rule of HR True', 253.12317: 'Theoretical m/z 253.122855, Mass diff -0.001 (0 ppm), Formula C17H17O2', 270.14972: 'Theoretical m/z 270.148858, Mass diff 0.001 (3.19 ppm), SMILES OC1=NC(C=C1C=2C=C(C=CC2C)C)CCC(OC)C, Annotation [C17H23NO2-3H]+, Rule of HR True', 302.17508: 'Theoretical m/z 302.175062, Mass diff 0 (0.06 ppm), SMILES OC1=NC2(C(O)=C1C3=CC(=CC=C3C)C)CCC(OC)CC2, Annotation [C18H23NO3+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C21H27NO5,,6.637813 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,GOENIMGKWNZVDA-RWGFPKGXSA-N,LC-ESI-Orbitrap,CCOC1C(OC)C(OC2CC3C(C2)C2C=C4C(C2CC3)CC(=O)OC(CC)CCCC(C(C4=O)C)OC2CCC(C(O2)C)N(C)C)OC(C1OC)C,CC BY-NC,2785,,Positive,Spinetoram J,[M+H]+,19,748.4996,"{87.04429: 'Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True', 95.04928: 'Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES OC1CCC(C)C1, Annotation [C6H12O-5H]+, Rule of HR True', 97.06488: 'Theoretical m/z 97.064788, Mass diff 0 (0.95 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True', 98.09655: 'Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True', 99.04415: 'Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True', 99.08067: 'Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True', 111.04435: 'Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True', 115.0755: 'Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True', 124.11241: 'Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N', 125.05997: 'Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES OCOC1CCC(C)C1, Annotation [C7H14O2-5H]+, Rule of HR True', 127.07556: 'Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True', 142.12299: 'Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True', 157.08623: 'Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True', 157.10155: 'Theoretical m/z 157.10118, Mass diff 0 (2.35 ppm), SMILES C1=CC2C(C1)CCC3CCCC32, Annotation [C12H18-5H]+, Rule of HR True', 160.13321: 'Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True', 171.11707: 'Theoretical m/z 171.11682, Mass diff 0 (1.46 ppm), SMILES C1=CC2C(CCC3CCCC23)C1C, Annotation [C13H20-5H]+, Rule of HR True', 199.11194: 'Theoretical m/z 199.111739, Mass diff 0 (1.01 ppm), SMILES O=CC1=CC2C(CCC3CCCC23)C1C, Annotation [C14H20O-5H]+, Rule of HR True', 203.10715: 'Theoretical m/z 203.106653, Mass diff 0 (2.45 ppm), SMILES O=CC1=CC2C(C1)CCC3CC(O)CC23, Annotation [C13H18O2-3H]+, Rule of HR True', 217.12222: 'Theoretical m/z 217.122308, Mass diff 0 (0.41 ppm), SMILES O=CC1=CC2C(CCC3CC(O)CC23)C1C, Annotation [C14H20O2-3H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C42H69NO10,,6.875065 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,IQVNEKKDSLOHHK-UHFFFAOYSA-N,LC-ESI-Orbitrap,CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F,CC BY-NC,1646,,Positive,Hydramethylnon,[M+H]+,48,495.1986,"{86.09703: 'Theoretical m/z 86.096974, Mass diff -0.001 (0 ppm), Formula C5H12N', 97.07668: 'Theoretical m/z 97.076573, Mass diff -0.001 (0 ppm), Formula C5H9N2', 102.04713: 'Theoretical m/z 102.04695, Mass diff -0.001 (0 ppm), Formula C8H6', 109.07671: 'Theoretical m/z 109.076573, Mass diff -0.001 (0 ppm), Formula C6H9N2', 111.09241: 'Theoretical m/z 111.092223, Mass diff -0.001 (0 ppm), Formula C6H11N2', 112.08799: 'Theoretical m/z 112.087472, Mass diff -0.001 (0 ppm), Formula C5H10N3', 113.10799: 'Theoretical m/z 113.107873, Mass diff -0.001 (0 ppm), Formula C6H13N2', 126.10352: 'Theoretical m/z 126.103122, Mass diff -0.001 (0 ppm), Formula C6H12N3', 128.1188: 'Theoretical m/z 128.118223, Mass diff 0.001 (4.5 ppm), SMILES N1=C(N)NCC(C)(C)C1, Annotation [C6H13N3+H]+, Rule of HR True', 151.03604: 'Theoretical m/z 151.035379, Mass diff 0.001 (4.38 ppm), SMILES FC(F)C1=CC=C(C=C)C=C1, Annotation [C9H8F2-3H]+, Rule of HR True', 153.11414: 'Theoretical m/z 153.113468, Mass diff 0.001 (4.39 ppm), SMILES N(=C)NC1=NCC(C)(C)CN1, Annotation [C7H14N4-H]+, Rule of HR True', 159.04243: 'Theoretical m/z 159.04216, Mass diff -0.001 (0 ppm), Formula C8H6F3', 163.12367: 'Theoretical m/z 163.123523, Mass diff -0.001 (0 ppm), Formula C10H15N2', 171.04259: 'Theoretical m/z 171.04216, Mass diff -0.001 (0 ppm), Formula C9H6F3', 178.04718: 'Theoretical m/z 178.046831, Mass diff -0.001 (0 ppm), Formula C10H6F2N', 183.04219: 'Theoretical m/z 183.04162, Mass diff 0.001 (3.12 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CC, Annotation [C10H9F3-3H]+, Rule of HR True', 196.0376: 'Theoretical m/z 196.036859, Mass diff 0.001 (3.78 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=N)C=C1, Annotation [C10H8F3N-3H]+, Rule of HR True', 198.05374: 'Theoretical m/z 198.053059, Mass diff -0.001 (0 ppm), Formula C10H7F3N', 209.05803: 'Theoretical m/z 209.05726, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CCC=C, Annotation [C12H11F3-3H]+, Rule of HR True', 213.06461: 'Theoretical m/z 213.063958, Mass diff -0.001 (0 ppm), Formula C10H8F3N2', 218.05339: 'Theoretical m/z 218.052979, Mass diff -0.001 (0 ppm), Formula C11H6F2N3', 223.04858: 'Theoretical m/z 223.047759, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC)C=C1, Annotation [C11H11F3N2-5H]+, Rule of HR True', 225.06474: 'Theoretical m/z 225.063958, Mass diff -0.001 (0 ppm), Formula C11H8F3N2', 238.05968: 'Theoretical m/z 238.058664, Mass diff 0.001 (4.27 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC=N)C=C1, Annotation [C11H10F3N3-3H]+, Rule of HR True', 239.08025: 'Theoretical m/z 239.079059, Mass diff 0.001 (4.98 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NN)C=C)C=C1, Annotation [C12H11F3N2-H]+, Rule of HR True', 247.08057: 'Theoretical m/z 247.079528, Mass diff -0.002 (0 ppm), Formula C12H9F2N4', 253.14586: 'Theoretical m/z 253.144769, Mass diff 0.001 (4.31 ppm), SMILES N(=CC=CC=1C=CC=CC1)NC2=NCC(C)(C)CN2, Annotation [C15H20N4-3H]+, Rule of HR True', 255.08643: 'Theoretical m/z 255.085193, Mass diff 0.001 (4.85 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)N)C=C1, Annotation [C11H11F3N4-H]+, Rule of HR True', 267.08603: 'Theoretical m/z 267.085199, Mass diff 0.001 (3.11 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)NC)C=C1, Annotation [C12H13F3N4-3H]+, Rule of HR True', 281.12677: 'Theoretical m/z 281.126558, Mass diff -0.001 (0 ppm), Formula C15H16F3N2', 295.14307: 'Theoretical m/z 295.142208, Mass diff -0.001 (0 ppm), Formula C16H18F3N2', 298.08517: 'Theoretical m/z 298.083825, Mass diff 0.001 (4.51 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=N)C=CC=2C=CC=CC2)C=C1, Annotation [C18H14F3N-3H]+, Rule of HR True', 298.15424: 'Theoretical m/z 298.153107, Mass diff -0.002 (0 ppm), Formula C15H19F3N3', 299.09323: 'Theoretical m/z 299.091984, Mass diff -0.002 (0 ppm), Formula C13H11F4N4', 307.14276: 'Theoretical m/z 307.142208, Mass diff -0.001 (0 ppm), Formula C17H18F3N2', 323.14941: 'Theoretical m/z 323.147815, Mass diff 0.002 (4.93 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC2=NCC(C)(C)CN2)C=C1, Annotation [C16H19F3N4-H]+, Rule of HR True', 328.07541: 'Theoretical m/z 328.074937, Mass diff -0.001 (0 ppm), Formula C19H10F4N', 334.15344: 'Theoretical m/z 334.152551, Mass diff 0.001 (2.66 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NNC=NCC(C)(C)C)C=C)C=C1, Annotation [C18H22F3N3-3H]+, Rule of HR True', 348.08228: 'Theoretical m/z 348.080621, Mass diff 0.002 (4.77 ppm), SMILES FC(F)C1=CC=C(C=CC(=N)C=CC2=CC=C(C=C2)C(F)(F)F)C=C1, Annotation [C19H14F5N-3H]+, Rule of HR True', 366.07346: 'Theoretical m/z 366.071744, Mass diff -0.002 (0 ppm), Formula C19H10F6N', 495.20059: 'Theoretical m/z 495.198341, Mass diff -0.003 (0 ppm), Formula C25H25F6N4'}",LC Orbitrap Fusion Tribrid MS,C25H24N4F6,,6.67979 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,IMIDOCRTMDIQIJ-UHFFFAOYSA-N,LC-ESI-Orbitrap,CN=C(Oc1ccc(c(c1)C)N(C)C)O,CC BY-NC,742,,Positive,Aminocarb_1,[M+H]+,5,209.129,"{120.05733: 'Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False', 122.06016: 'Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO', 136.07611: 'Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True', 137.08363: 'Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False', 152.10725: 'Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C11H16N2O2,,0.8035756 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,IMIDOCRTMDIQIJ-UHFFFAOYSA-N,LC-ESI-Orbitrap,CN=C(Oc1ccc(c(c1)C)N(C)C)O,CC BY-NC,1198,,Positive,Aminocarb_2,[M+H]+,5,209.129,"{120.05733: 'Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False', 122.06016: 'Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO', 136.07611: 'Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True', 137.08363: 'Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False', 152.10725: 'Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C11H16N2O2,,1.13997 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,WZZLDXDUQPOXNW-UHFFFAOYSA-N,LC-ESI-Orbitrap,CCCOC(=NCCCN(C)C)O,CC BY-NC,687,,Positive,Propamocarb_1,[M+H]+,2,189.1603,"{86.0966: 'Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True', 102.05516: 'Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C9H20N2O2,,0.7535679 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,WZZLDXDUQPOXNW-UHFFFAOYSA-N,LC-ESI-Orbitrap,CCCOC(=NCCCN(C)C)O,CC BY-NC,1108,,Positive,Propamocarb_2,[M+H]+,2,189.1603,"{86.0966: 'Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True', 102.05516: 'Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C9H20N2O2,,1.081971 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,MYPKGPZHHQEODQ-UHFFFAOYSA-N,LC-ESI-Orbitrap,CN=C(Oc1cccc(c1)N=CN(C)C)O,CC BY-NC,711,,Positive,Formetanate_1,[M+H]+,13,222.1239,"{93.03365: 'Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True', 107.04935: 'Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True', 111.04435: 'Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2', 118.04142: 'Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O', 120.04462: 'Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True', 121.03984: 'Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O', 122.06016: 'Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True', 165.1024: 'Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C11H15N3O2,,0.7730471 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,MYPKGPZHHQEODQ-UHFFFAOYSA-N,LC-ESI-Orbitrap,CN=C(Oc1cccc(c1)N=CN(C)C)O,CC BY-NC,1161,,Positive,Formetanate_2,[M+H]+,15,222.1239,"{91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 93.03365: 'Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True', 107.04935: 'Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True', 111.04435: 'Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2', 115.05429: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 117.06996: 'Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9', 118.04177: 'Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O', 120.04462: 'Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True', 121.03984: 'Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O', 122.06016: 'Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True', 124.07605: 'Theoretical m/z 124.075689, Mass diff 0 (2.91 ppm), SMILES O(C1=CC=CC(N)=C1)C, Annotation [C7H9NO+H]+, Rule of HR True', 135.04427: 'Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2', 145.06488: 'Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O', 165.1024: 'Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C11H15N3O2,,1.13043 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,YNEVBPNZHBAYOA-UHFFFAOYSA-N,LC-ESI-Orbitrap,CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O,CC BY-NC,1328,,Positive,Mexacarbate,[M+H]+,5,223.1443,"{134.07283: 'Theoretical m/z 134.072623, Mass diff 0 (1.55 ppm), SMILES O(C=1C=C(C=C(C1)C)C)C, Annotation [C9H12O-2H]+, Rule of HR False', 136.07611: 'Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO', 150.092: 'Theoretical m/z 150.091343, Mass diff 0.001 (4.38 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO-H]+, Rule of HR True', 151.09932: 'Theoretical m/z 151.099168, Mass diff 0 (1.01 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO]+, Rule of HR False', 166.12282: 'Theoretical m/z 166.122633, Mass diff 0 (1.13 ppm), SMILES OC=1C=C(C(=C(C1)C)N(C)C)C, Annotation [C10H15NO+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C12H18N2O2,,1.682191 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,OGYFATSSENRIKG-UHFFFAOYSA-N,LC-ESI-Orbitrap,Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1,CC BY-NC,3999,,Positive,Monceren,[M+H]+,5,329.1426,"{89.03881: 'Theoretical m/z 89.038575, Mass diff 0 (2.63 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 94.06543: 'Theoretical m/z 94.065123, Mass diff 0 (3.27 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True', 106.06545: 'Theoretical m/z 106.065123, Mass diff 0 (3.09 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N+H]+, Rule of HR True', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C19H21N2OCl,,7.14553 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,WZJZMXBKUWKXTQ-UHFFFAOYSA-N,LC-ESI-Orbitrap,CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O,CC BY-NC,2271,,Positive,Desmedipham,[M+H]+,3,301.1192,"{136.03947: 'Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True', 154.04993: 'Theoretical m/z 154.049864, Mass diff 0 (0.43 ppm), SMILES OC(O)=NC=1C=CC=C(O)C1, Annotation [C7H7NO3+H]+, Rule of HR True', 182.08162: 'Theoretical m/z 182.081175, Mass diff 0 (2.45 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OCC, Annotation [C9H11NO3+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C16H16N2O4,,6.430396 +ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,IDOWTHOLJBTAFI-UHFFFAOYSA-N,LC-ESI-Orbitrap,COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O,CC BY-NC,2458,,Positive,Phenmedipham,[M+H]+,2,301.1185,"{136.03947: 'Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True', 168.06587: 'Theoretical m/z 168.065519, Mass diff 0 (2.09 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OC, Annotation [C8H9NO3+H]+, Rule of HR True'}",LC Orbitrap Fusion Tribrid MS,C16H16N2O4,,6.570995
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/convert/mgf_out.mgf Tue Jun 27 14:25:01 2023 +0000 @@ -0,0 +1,7057 @@ +BEGIN IONS +SCANNUMBER=1161 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C4H10NO3PS +INCHIKEY=YASYVMFAVPKPKE-SECBINFHSA-N +INCHI= +SMILES=COP(=O)(N=C(O)C)SC +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +NUM_PEAKS=16 +COMPOUND_NAME=Acephate +RETENTION_TIME=1.232997 +PRECURSOR_MZ=184.0194 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +90.09368 1128.0 +93.11512 1241.0 +95.10279 1118.0 +101.31465 1152.0 +102.90688 1322.0 +103.98039 1201.0 +112.01607 12289.0 +112.99994 38027.0 +115.00399 1634.0 +124.98121 922.0 +128.97701 9208.0 +132.57193 1350.0 +135.84808 1428.0 +142.99275 16419.0 +147.94205 1750.0 +173.5094 2353.0 +END IONS + +BEGIN IONS +SCANNUMBER=2257 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C12H11NO2 +INCHIKEY=CVXBEEMKQHEXEN-UHFFFAOYSA-N +INCHI= +SMILES=CN=C(Oc1cccc2c1cccc2)O +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={145.06491: 'Theoretical m/z 145.064787, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=2C=CC=CC12, Annotation [C10H8O+H]+, Rule of HR True'} +NUM_PEAKS=1 +COMPOUND_NAME=Carbaryl +RETENTION_TIME=5.259445 +PRECURSOR_MZ=202.0863 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +145.06491 1326147.0 +END IONS + +BEGIN IONS +SCANNUMBER=1516 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C8H16NO5P +INCHIKEY=VEENJGZXVHKXNB-UHFFFAOYSA-N +INCHI= +SMILES=COP(=O)(OC(=CC(=O)N(C)C)C)OC +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={112.07591: 'Theoretical m/z 112.075687, Mass diff 0 (1.99 ppm), SMILES O=C(C=CC)N(C)C, Annotation [C6H11NO-H]+, Rule of HR True', 127.01563: 'Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True', 193.02605: 'Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=CC=C(OP(=O)(OC)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True', 238.08437: 'Theoretical m/z 238.083891, Mass diff 0 (2.01 ppm), SMILES O=C(C=C(OP(=O)(OC)OC)C)N(C)C, Annotation [C8H16NO5P+H]+, Rule of HR True'} +NUM_PEAKS=5 +COMPOUND_NAME=Dicrotophos +RETENTION_TIME=2.025499 +PRECURSOR_MZ=238.0844 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +112.074 102027.0 +112.07591 9070987.0 +127.01563 3230337.0 +193.02605 7897744.0 +238.08437 2973124.0 +END IONS + +BEGIN IONS +SCANNUMBER=1865 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C5H12NO3PS2 +INCHIKEY=MCWXGJITAZMZEV-UHFFFAOYSA-N +INCHI= +SMILES=CN=C(CSP(=S)(OC)OC)O +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={88.0219: 'Theoretical m/z 88.021549, Mass diff 0 (3.99 ppm), SMILES SCC=NC, Annotation [C3H7NS-H]+, Rule of HR True', 124.98233: 'Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True', 142.99275: 'Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS', 156.95422: 'Theoretical m/z 156.954136, Mass diff 0 (0.54 ppm), SMILES S=P(S)(OC)OC, Annotation [C2H7O2PS2-H]+, Rule of HR True', 170.97: 'Theoretical m/z 170.969791, Mass diff 0 (1.22 ppm), SMILES S=P(OC)(OC)SC, Annotation [C3H9O2PS2-H]+, Rule of HR True', 197.98123: 'Theoretical m/z 197.980686, Mass diff 0.001 (2.75 ppm), SMILES S=P(OC)SCC(O)=NC, Annotation [C4H10NO2PS2-H]+, Rule of HR True', 198.96501: 'Theoretical m/z 198.965248, Mass diff 0 (0 ppm), Formula C4H8O3PS2', 230.00722: 'Theoretical m/z 230.006895, Mass diff 0 (1.41 ppm), SMILES S=P(OC)(OC)SCC(O)=NC, Annotation [C5H12NO3PS2+H]+, Rule of HR True'} +NUM_PEAKS=8 +COMPOUND_NAME=Dimethoate +RETENTION_TIME=2.866696 +PRECURSOR_MZ=230.0072 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +88.0219 548446.0 +124.98233 183861.0 +142.99275 722053.0 +156.95422 80792.0 +170.97 1426256.0 +197.98123 240915.0 +198.96501 5415933.0 +230.00722 497851.0 +END IONS + +BEGIN IONS +SCANNUMBER=3852 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C21H22NO4Cl +INCHIKEY=QNBTYORWCCMPQP-UHFFFAOYSA-N +INCHI= +SMILES=COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={114.05532: 'Theoretical m/z 114.054958, Mass diff 0 (3.17 ppm), SMILES O=CN1CCOCC1, Annotation [C5H9NO2-H]+, Rule of HR True', 125.01571: 'Theoretical m/z 125.015255, Mass diff 0 (3.64 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 138.99484: 'Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO', 155.0705: 'Theoretical m/z 155.070819, Mass diff 0 (0 ppm), Formula C8H11O3', 165.05519: 'Theoretical m/z 165.055169, Mass diff -0.001 (0 ppm), Formula C9H9O3', 195.08057: 'Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O', 215.0262: 'Theoretical m/z 215.026368, Mass diff 0 (0 ppm), Formula C13H8ClO', 223.07544: 'Theoretical m/z 223.075837, Mass diff 0 (1.78 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(C)CC, Annotation [C12H14ClNO]+, Rule of HR False', 227.02576: 'Theoretical m/z 227.026368, Mass diff 0 (0 ppm), Formula C14H8ClO', 229.04225: 'Theoretical m/z 229.041467, Mass diff 0.001 (3.42 ppm), SMILES ClC1=CC=C(C=C1)CC2=CC=C(OC)C=C2, Annotation [C14H13ClO-3H]+, Rule of HR True', 235.07555: 'Theoretical m/z 235.075842, Mass diff 0 (1.24 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO-2H]+, Rule of HR False', 238.09914: 'Theoretical m/z 238.099317, Mass diff 0 (0.75 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO+H]+, Rule of HR True', 243.02142: 'Theoretical m/z 243.021282, Mass diff -0.001 (0 ppm), Formula C14H8ClO2', 257.03726: 'Theoretical m/z 257.036371, Mass diff 0.001 (3.46 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(O)=C2, Annotation [C15H13ClO2-3H]+, Rule of HR True', 266.0943: 'Theoretical m/z 266.093756, Mass diff 0.001 (2.04 ppm), SMILES O=CC=C(C=1C=CC=CC1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H16O3-2H]+, Rule of HR False', 273.06772: 'Theoretical m/z 273.067676, Mass diff 0 (0.16 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(OC)=C2, Annotation [C16H15ClO2-H]+, Rule of HR True', 301.06311: 'Theoretical m/z 301.06261, Mass diff 0 (1.66 ppm), SMILES O=CC=C(C1=CC=C(Cl)C=C1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H15ClO3-H]+, Rule of HR True'} +NUM_PEAKS=22 +COMPOUND_NAME=Dimethomorph +RETENTION_TIME=7.060486 +PRECURSOR_MZ=388.1316 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +114.05532 468862.0 +125.01571 886745.0 +138.99484 4138370.0 +155.0705 425164.0 +165.05519 15513399.0 +165.06543 350695.0 +195.08057 386226.0 +215.0262 490061.0 +223.07544 702025.0 +227.02576 230514.0 +229.04225 216308.0 +235.07555 241142.0 +238.09914 1323577.0 +242.04929 2449236.0 +243.02142 891584.0 +257.03726 578874.0 +258.04443 3232295.0 +266.0943 358273.0 +270.04492 608851.0 +273.06772 3866006.0 +286.03912 483547.0 +301.06311 4060551.0 +END IONS + +BEGIN IONS +SCANNUMBER=1009 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C2H8NO2PS +INCHIKEY=NNKVPIKMPCQWCG-ZCFIWIBFSA-N +INCHI= +SMILES=COP(=O)(SC)N +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={109.98272: 'Theoretical m/z 109.982395, Mass diff 0 (2.96 ppm), SMILES O=P(SC)N, Annotation [CH6NOPS-H]+, Rule of HR True', 127.99321: 'Theoretical m/z 127.992964, Mass diff 0 (1.92 ppm), SMILES O=P(S)(OC)N, Annotation [CH6NO2PS+H]+, Rule of HR True'} +NUM_PEAKS=4 +COMPOUND_NAME=Methamidophos +RETENTION_TIME=1.153307 +PRECURSOR_MZ=142.0089 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +98.00042 37721.0 +109.98272 71172.0 +112.01607 2867923.0 +127.99321 75837.0 +END IONS + +BEGIN IONS +SCANNUMBER=1924 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C7H13O6P +INCHIKEY=GEPDYQSQVLXLEU-UHFFFAOYSA-N +INCHI= +SMILES=COC(=O)C=C(OP(=O)(OC)OC)C +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={99.04416: 'Theoretical m/z 99.044056, Mass diff 0 (1.05 ppm), SMILES O=C(OC)C=CC, Annotation [C5H8O2-H]+, Rule of HR True', 127.01563: 'Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True', 193.02605: 'Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=C(OC)C=C(OP(=O)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True', 225.05209: 'Theoretical m/z 225.052259, Mass diff 0 (0.75 ppm), SMILES O=C(OC)C=C(OP(=O)(OC)OC)C, Annotation [C7H13O6P+H]+, Rule of HR True'} +NUM_PEAKS=4 +COMPOUND_NAME=Mevinphos +RETENTION_TIME=2.876307 +PRECURSOR_MZ=225.0525 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +99.04416 295529.0 +127.01563 1960973.0 +193.02605 1150190.0 +225.05209 101872.0 +END IONS + +BEGIN IONS +SCANNUMBER=1246 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C5H12NO4PS +INCHIKEY=PZXOQEXFMJCDPG-UHFFFAOYSA-N +INCHI= +SMILES=CN=C(CSP(=O)(OC)OC)O +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={104.01654: 'Theoretical m/z 104.01646, Mass diff 0 (0.77 ppm), SMILES OC(=NC)CS, Annotation [C3H7NOS-H]+, Rule of HR True', 124.98233: 'Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES O=P(OC)SC, Annotation [C2H7O2PS-H]+, Rule of HR True', 127.01563: 'Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P', 128.97701: 'Theoretical m/z 128.97698, Mass diff 0 (0.23 ppm), SMILES O=P(O)(S)OC, Annotation [CH5O3PS+H]+, Rule of HR True', 142.99275: 'Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES O=P(S)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True'} +NUM_PEAKS=5 +COMPOUND_NAME=Omethoate +RETENTION_TIME=1.33423 +PRECURSOR_MZ=214.0303 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +104.01654 86844.0 +124.98233 194375.0 +127.01563 4696021.0 +128.97701 47970.0 +142.99275 4310988.0 +END IONS + +BEGIN IONS +SCANNUMBER=5447 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C16H20O6P2S3 +INCHIKEY=WWJZWCUNLNYYAU-UHFFFAOYSA-N +INCHI= +SMILES=COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={124.98233: 'Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True', 125.00596: 'Theoretical m/z 125.005565, Mass diff 0 (3.16 ppm), SMILES OC1=CC=C(S)C=C1, Annotation [C6H6OS-H]+, Rule of HR True', 127.01563: 'Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P', 139.02167: 'Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS', 139.05467: 'Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7', 140.95975: 'Theoretical m/z 140.959768, Mass diff -0.001 (0 ppm), Formula C2H6OPS2', 142.99275: 'Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES S=P(O)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True', 154.99849: 'Theoretical m/z 154.998917, Mass diff 0 (0 ppm), Formula C7H7S2', 157.00861: 'Theoretical m/z 157.008827, Mass diff 0 (0 ppm), Formula C3H10O3PS', 171.02641: 'Theoretical m/z 171.026846, Mass diff 0 (0 ppm), Formula C11H7S', 183.02695: 'Theoretical m/z 183.0263, Mass diff 0.001 (3.55 ppm), SMILES S(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C12H10S-3H]+, Rule of HR True', 187.02121: 'Theoretical m/z 187.021761, Mass diff 0 (0 ppm), Formula C11H7OS', 199.02151: 'Theoretical m/z 199.021219, Mass diff 0 (1.46 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-3H]+, Rule of HR True', 201.03729: 'Theoretical m/z 201.036869, Mass diff 0 (2.1 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-H]+, Rule of HR True', 211.03268: 'Theoretical m/z 211.032278, Mass diff -0.001 (0 ppm), Formula C3H17O4P2S', 215.01689: 'Theoretical m/z 215.016122, Mass diff 0.001 (3.57 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-3H]+, Rule of HR True', 217.03214: 'Theoretical m/z 217.031772, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-H]+, Rule of HR True', 218.98798: 'Theoretical m/z 218.988091, Mass diff 0 (0 ppm), Formula C7H8O4PS', 219.02972: 'Theoretical m/z 219.029348, Mass diff -0.001 (0 ppm), Formula C11H7O5', 230.99336: 'Theoretical m/z 230.993832, Mass diff 0 (0 ppm), Formula C12H7OS2', 233.00958: 'Theoretical m/z 233.010484, Mass diff 0 (0 ppm), Formula C2H18O4PS3', 247.02538: 'Theoretical m/z 247.026134, Mass diff 0 (0 ppm), Formula C3H20O4PS3', 262.99268: 'Theoretical m/z 262.993177, Mass diff 0 (0 ppm), Formula C12H8O3PS', 278.98856: 'Theoretical m/z 278.988091, Mass diff -0.001 (0 ppm), Formula C12H8O4PS', 293.00336: 'Theoretical m/z 293.003741, Mass diff 0 (0 ppm), Formula C13H10O4PS', 294.96494: 'Theoretical m/z 294.965248, Mass diff 0 (0 ppm), Formula C12H8O3PS2', 296.99844: 'Theoretical m/z 296.998656, Mass diff 0 (0 ppm), Formula C12H10O5PS', 311.01453: 'Theoretical m/z 311.015175, Mass diff 0 (0 ppm), Formula C14H16PS3', 313.01282: 'Theoretical m/z 313.01164, Mass diff 0.001 (3.77 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)OC, Annotation [C13H13O3PS2+H]+, Rule of HR True', 341.00787: 'Theoretical m/z 341.00658, Mass diff 0.001 (3.78 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)(OC)OC, Annotation [C14H15O4PS2-H]+, Rule of HR True', 357.03922: 'Theoretical m/z 357.038413, Mass diff -0.001 (0 ppm), Formula C15H18O4PS2'} +NUM_PEAKS=44 +COMPOUND_NAME=Temephos +RETENTION_TIME=7.736881 +PRECURSOR_MZ=466.9978 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +124.98233 218400.0 +125.00596 124192.0 +127.01563 590561.0 +139.02167 79978.0 +139.05467 105470.0 +140.95975 428071.0 +142.99275 7482486.0 +154.99849 619650.0 +157.00861 365474.0 +171.02641 502869.0 +172.03448 151150.0 +183.02695 176056.0 +184.03453 206568.0 +187.02121 240339.0 +199.02151 245544.0 +200.02902 385101.0 +201.03729 198527.0 +211.03268 88063.0 +215.01689 538632.0 +217.03214 259530.0 +218.98798 87371.0 +219.02972 94609.0 +230.99336 108101.0 +232.03233 244260.0 +233.00958 88058.0 +247.02538 224924.0 +248.03291 127038.0 +261.98486 132283.0 +262.99268 185876.0 +264.00052 186556.0 +278.98856 208891.0 +293.00336 81563.0 +293.99384 84250.0 +294.96494 87413.0 +296.99844 481380.0 +298.0065 151600.0 +311.01453 119733.0 +313.01282 181581.0 +327.99893 299098.0 +341.00787 2218540.0 +342.01566 293721.0 +356.03104 227870.0 +357.03922 75786.0 +387.9765 125383.0 +END IONS + +BEGIN IONS +SCANNUMBER=1625 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C4H8O4Cl3P +INCHIKEY=NFACJZMKEDPNKN-VKHMYHEASA-N +INCHI= +SMILES=COP(=O)(C(C(Cl)(Cl)Cl)O)OC +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={97.00512: 'Theoretical m/z 97.004911, Mass diff 0 (2.15 ppm), SMILES O=P(O)OC, Annotation [CH5O3P+H]+, Rule of HR True', 112.99994: 'Theoretical m/z 113.00037, Mass diff 0 (0 ppm), Formula CH6O4P', 127.01563: 'Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)CO, Annotation [C2H7O4P+H]+, Rule of HR True'} +NUM_PEAKS=4 +COMPOUND_NAME=Trichlorfon +RETENTION_TIME=2.242985 +PRECURSOR_MZ=256.9308 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +93.01007 104589.0 +97.00512 72293.0 +112.99994 32292.0 +127.01563 3150219.0 +END IONS + +BEGIN IONS +SCANNUMBER=2002 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C8H18NO4PS2 +INCHIKEY=LESVOLZBIFDZGS-ZETCQYMHSA-N +INCHI= +SMILES=CN=C(C(SCCSP(=O)(OC)OC)C)O +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={118.03215: 'Theoretical m/z 118.032108, Mass diff 0 (0.36 ppm), SMILES OC(=NC)C(S)C, Annotation [C4H9NOS-H]+, Rule of HR True', 146.06366: 'Theoretical m/z 146.063404, Mass diff 0 (1.75 ppm), SMILES OC(=NC)C(SCC)C, Annotation [C6H13NOS-H]+, Rule of HR True', 288.04907: 'Theoretical m/z 288.04875, Mass diff 0 (1.11 ppm), SMILES O=P(OC)(OC)SCCSC(C(O)=NC)C, Annotation [C8H18NO4PS2+H]+, Rule of HR True'} +NUM_PEAKS=3 +COMPOUND_NAME=Vamidothion +RETENTION_TIME=2.914602 +PRECURSOR_MZ=288.0491 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +118.03215 464396.0 +146.06366 10321336.0 +288.04907 1456244.0 +END IONS + +BEGIN IONS +SCANNUMBER=1209 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C7H14N2O4S +INCHIKEY=YRRKLBAKDXSTNC-UHFFFAOYSA-N +INCHI= +SMILES=CN=C(ON=CC(S(=O)(=O)C)(C)C)O +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={86.06018: 'Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=CC(C)C, Annotation [C4H9NO-H]+, Rule of HR True', 106.03234: 'Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS', 120.04782: 'Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS', 148.04301: 'Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C=N)(C)C, Annotation [C5H11NO2S-H]+, Rule of HR True', 166.05334: 'Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C=NO)(C)C, Annotation [C5H11NO3S+H]+, Rule of HR True', 223.07454: 'Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C=NOC(O)=NC)(C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True'} +NUM_PEAKS=9 +COMPOUND_NAME=Aldicarb sulfone +RETENTION_TIME=1.483623 +PRECURSOR_MZ=223.075 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +86.06018 763151.0 +106.03234 330646.0 +120.04782 16624.0 +148.03964 11931.0 +148.04301 1170924.0 +166.05334 738329.0 +208.9567 12192.0 +223.06381 99297.0 +223.07454 90546.0 +END IONS + +BEGIN IONS +SCANNUMBER=4766 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C20H30N2O5S +INCHIKEY=FYZBOYWSHKHDMT-UHFFFAOYSA-N +INCHI= +SMILES=CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={90.03748: 'Theoretical m/z 90.037197, Mass diff 0 (3.15 ppm), SMILES SNC(C)C, Annotation [C3H9NS-H]+, Rule of HR True', 102.00096: 'Theoretical m/z 102.00136, Mass diff 0 (0 ppm), Formula C3H4NOS', 109.02874: 'Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True', 111.08049: 'Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O', 112.07591: 'Theoretical m/z 112.075693, Mass diff 0 (1.94 ppm), SMILES O=CCCNC(C)C, Annotation [C6H13NO-3H]+, Rule of HR True', 115.05431: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.07085: 'Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES O=C(OCC)CCN, Annotation [C5H11NO2-H]+, Rule of HR True', 125.00558: 'Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS', 133.0649: 'Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True', 137.05998: 'Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True', 143.04921: 'Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O', 149.04198: 'Theoretical m/z 149.042496, Mass diff 0 (0 ppm), Formula C9H9S', 153.0369: 'Theoretical m/z 153.037411, Mass diff 0 (0 ppm), Formula C8H9OS', 158.11797: 'Theoretical m/z 158.117557, Mass diff 0 (2.61 ppm), SMILES O=C(OCC)CCNC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True', 161.06012: 'Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2', 162.0676: 'Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False', 167.01654: 'Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S', 167.05246: 'Theoretical m/z 167.053061, Mass diff 0 (0 ppm), Formula C9H11OS', 171.0114: 'Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S', 177.03709: 'Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS', 195.04765: 'Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S'} +NUM_PEAKS=22 +COMPOUND_NAME=Benfuracarb +RETENTION_TIME=7.163228 +PRECURSOR_MZ=411.1956 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +90.03748 30498.0 +102.00096 69259.0 +109.02874 31641.0 +111.08049 29319.0 +112.07591 44046.0 +115.05431 43630.0 +116.07085 30236.0 +125.00558 53990.0 +133.0649 58728.0 +137.05998 23811.0 +143.04921 51685.0 +144.05734 107852.0 +149.04198 61180.0 +153.0369 175741.0 +158.11797 70456.0 +161.06012 99721.0 +162.0676 971826.0 +167.01654 45521.0 +167.05246 131346.0 +171.0114 23364.0 +177.03709 172641.0 +195.04765 2265269.0 +END IONS + +BEGIN IONS +SCANNUMBER=1209 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C7H14N2O4S +INCHIKEY=CTJBHIROCMPUKL-HOITVRGQSA-N +INCHI= +SMILES=CN=C(ON=C(C(S(=O)(=O)C)C)C)O +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={86.06018: 'Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=C(C)CC, Annotation [C4H9NO-H]+, Rule of HR True', 106.03234: 'Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS', 120.04782: 'Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS', 148.04301: 'Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C(=N)C)C, Annotation [C5H11NO2S-H]+, Rule of HR True', 166.05334: 'Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C(=NO)C)C, Annotation [C5H11NO3S+H]+, Rule of HR True', 223.07454: 'Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C(=NOC(O)=NC)C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True'} +NUM_PEAKS=9 +COMPOUND_NAME=Butoxycarboxim +RETENTION_TIME=1.483623 +PRECURSOR_MZ=223.075 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +86.06018 763151.0 +106.03234 330646.0 +120.04782 16624.0 +148.03964 11931.0 +148.04301 1170924.0 +166.05334 738329.0 +208.9567 12192.0 +223.06381 99297.0 +223.07454 90546.0 +END IONS + +BEGIN IONS +SCANNUMBER=4928 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C18H26N2O5S +INCHIKEY=HAWJXYBZNNRMNO-UHFFFAOYSA-N +INCHI= +SMILES=CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={87.02665: 'Theoretical m/z 87.026846, Mass diff 0 (0 ppm), Formula C4H7S', 90.03748: 'Theoretical m/z 90.037745, Mass diff 0 (0 ppm), Formula C3H8NS', 91.05442: 'Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 95.04954: 'Theoretical m/z 95.049139, Mass diff 0 (4.22 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 97.01102: 'Theoretical m/z 97.011196, Mass diff 0 (0 ppm), Formula C5H5S', 105.0702: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 107.04936: 'Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-H]+, Rule of HR True', 107.08593: 'Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11', 109.02874: 'Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True', 109.0651: 'Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True', 111.0808: 'Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O', 115.05464: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.06246: 'Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8', 117.07032: 'Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9', 121.06524: 'Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O', 122.03665: 'Theoretical m/z 122.036233, Mass diff 0 (3.42 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2]+, Rule of HR False', 123.04434: 'Theoretical m/z 123.044058, Mass diff 0 (2.29 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2+H]+, Rule of HR True', 125.00596: 'Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS', 131.04935: 'Theoretical m/z 131.049142, Mass diff 0 (1.59 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-3H]+, Rule of HR True', 133.0649: 'Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True', 134.07285: 'Theoretical m/z 134.072617, Mass diff 0 (1.74 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O]+, Rule of HR False', 135.08093: 'Theoretical m/z 135.080442, Mass diff 0 (3.61 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O+H]+, Rule of HR True', 137.05998: 'Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True', 139.02167: 'Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS', 139.05775: 'Theoretical m/z 139.058146, Mass diff 0 (0 ppm), Formula C8H11S', 143.04967: 'Theoretical m/z 143.04969, Mass diff -0.001 (0 ppm), Formula C10H7O', 145.0649: 'Theoretical m/z 145.064788, Mass diff 0 (0.77 ppm), SMILES OC1=CC=CC(=C1)CC(C)C, Annotation [C10H14O-5H]+, Rule of HR True', 146.07314: 'Theoretical m/z 146.072623, Mass diff 0.001 (3.54 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-2H]+, Rule of HR False', 147.04451: 'Theoretical m/z 147.044061, Mass diff 0 (3.05 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-3H]+, Rule of HR True', 147.08089: 'Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True', 149.00584: 'Theoretical m/z 149.006111, Mass diff 0 (0 ppm), Formula C8H5OS', 149.04247: 'Theoretical m/z 149.042496, Mass diff -0.001 (0 ppm), Formula C9H9S', 149.06004: 'Theoretical m/z 149.059711, Mass diff 0 (2.21 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-H]+, Rule of HR True', 153.00082: 'Theoretical m/z 153.001025, Mass diff 0 (0 ppm), Formula C7H5O2S', 153.0374: 'Theoretical m/z 153.037411, Mass diff -0.001 (0 ppm), Formula C8H9OS', 161.06012: 'Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2', 162.0676: 'Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False', 163.07562: 'Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-H]+, Rule of HR True', 164.08348: 'Theoretical m/z 164.083176, Mass diff 0 (1.85 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2]+, Rule of HR False', 165.09103: 'Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2+H]+, Rule of HR True', 167.01654: 'Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S', 167.05304: 'Theoretical m/z 167.053061, Mass diff -0.001 (0 ppm), Formula C9H11OS', 171.0114: 'Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S', 177.03709: 'Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS', 195.04765: 'Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S'} +NUM_PEAKS=49 +COMPOUND_NAME=Furathiocarb +RETENTION_TIME=7.19165 +PRECURSOR_MZ=383.1642 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +87.02665 170322.0 +90.03748 426298.0 +91.05442 232061.0 +95.04954 175219.0 +97.01102 504855.0 +105.0702 848188.0 +107.04936 404555.0 +107.08593 329012.0 +109.02874 370826.0 +109.0651 289619.0 +111.0808 200502.0 +115.05464 651489.0 +116.06246 367386.0 +117.07032 300497.0 +118.07793 135317.0 +121.06524 216247.0 +122.03665 593314.0 +123.04434 862460.0 +125.00596 4842440.0 +131.04935 572523.0 +133.0649 1461373.0 +134.01871 277355.0 +134.07285 254631.0 +135.08093 991426.0 +137.05998 186090.0 +139.02167 356706.0 +139.05775 475631.0 +143.04967 427124.0 +144.05734 1163702.0 +145.0649 273080.0 +146.07314 822073.0 +147.04451 460929.0 +147.08089 234097.0 +149.00584 154496.0 +149.04247 1446405.0 +149.06004 3536863.0 +153.00082 192002.0 +153.0374 1282857.0 +161.06012 1492726.0 +162.0676 9461931.0 +163.07562 216378.0 +164.08348 6924294.0 +165.09103 228313.0 +167.01654 354658.0 +167.05304 10929155.0 +171.0114 128914.0 +177.03709 3978125.0 +180.02414 213051.0 +195.04765 11849349.0 +END IONS + +BEGIN IONS +SCANNUMBER=3333 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C10H11N3OS +INCHIKEY=RRVIAQKBTUQODI-UHFFFAOYSA-N +INCHI= +SMILES=CN=C(N(c1nc2c(s1)cccc2)C)O +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 109.01102: 'Theoretical m/z 109.010646, Mass diff 0 (3.43 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True', 124.02193: 'Theoretical m/z 124.021549, Mass diff 0 (3.07 ppm), SMILES SC=1C=CC=CC1N, Annotation [C6H7NS-H]+, Rule of HR True', 163.03316: 'Theoretical m/z 163.032444, Mass diff 0.001 (4.39 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S-H]+, Rule of HR True', 165.04836: 'Theoretical m/z 165.048094, Mass diff 0 (1.61 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S+H]+, Rule of HR True'} +NUM_PEAKS=8 +COMPOUND_NAME=Methabenzthiazuron +RETENTION_TIME=6.711947 +PRECURSOR_MZ=222.0702 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +92.0498 456372.0 +109.01102 367319.0 +123.01394 375280.0 +124.02193 2568680.0 +132.06825 123566.0 +150.02492 9399192.0 +163.03316 152108.0 +165.04836 9598566.0 +END IONS + +BEGIN IONS +SCANNUMBER=1984 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C9H16N4OS +INCHIKEY=HBPDKDSFLXWOAE-UHFFFAOYSA-N +INCHI= +SMILES=CN=C(N(c1nnc(s1)C(C)(C)C)C)O +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={88.0219: 'Theoretical m/z 88.021547, Mass diff 0 (4.01 ppm), SMILES SCN(C)C, Annotation [C3H9NS-3H]+, Rule of HR True', 89.01719: 'Theoretical m/z 89.016796, Mass diff 0 (4.43 ppm), SMILES N=C(S)NC, Annotation [C2H6N2S-H]+, Rule of HR True', 101.04233: 'Theoretical m/z 101.041948, Mass diff 0 (3.78 ppm), SMILES SCC(C)(C)C, Annotation [C5H12S-3H]+, Rule of HR True', 116.0279: 'Theoretical m/z 116.027693, Mass diff 0 (1.79 ppm), SMILES N=1N=C(SC1)NC, Annotation [C3H5N3S+H]+, Rule of HR True', 141.04826: 'Theoretical m/z 141.048099, Mass diff 0 (1.14 ppm), SMILES N=1N=C(SC1)C(C)(C)C, Annotation [C6H10N2S-H]+, Rule of HR True', 142.04346: 'Theoretical m/z 142.043344, Mass diff 0 (0.82 ppm), SMILES N=CSCN(C=NC)C, Annotation [C5H11N3S-3H]+, Rule of HR True', 156.05936: 'Theoretical m/z 156.058994, Mass diff 0 (2.35 ppm), SMILES N=1N=C(SC1N)C(C)(C)C, Annotation [C6H11N3S-H]+, Rule of HR True', 172.09081: 'Theoretical m/z 172.0903, Mass diff 0.001 (2.97 ppm), SMILES N=1N=C(SC1NC)C(C)(C)C, Annotation [C7H13N3S+H]+, Rule of HR True'} +NUM_PEAKS=9 +COMPOUND_NAME=Tebuthiuron +RETENTION_TIME=4.241355 +PRECURSOR_MZ=229.1121 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +88.0219 230604.0 +89.01719 2030070.0 +101.04233 435137.0 +116.0279 20609154.0 +141.04826 319289.0 +142.04346 1851694.0 +156.05936 1133851.0 +157.06721 6762498.0 +172.09081 12592908.0 +END IONS + +BEGIN IONS +SCANNUMBER=2185 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C9H8N4OS +INCHIKEY=HFCYZXMHUIHAQI-UHFFFAOYSA-N +INCHI= +SMILES=OC(=Nc1ccccc1)Nc1cnns1 +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={92.04957: 'Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 102.0123: 'Theoretical m/z 102.012045, Mass diff 0 (2.5 ppm), SMILES N1=NC=C(S1)N, Annotation [C2H3N3S+H]+, Rule of HR True', 105.04477: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 127.99126: 'Theoretical m/z 127.991302, Mass diff 0 (0.32 ppm), SMILES N=C(O)NC(SN)=C, Annotation [C3H7N3OS-5H]+, Rule of HR True'} +NUM_PEAKS=7 +COMPOUND_NAME=Thidiazuron +RETENTION_TIME=4.909884 +PRECURSOR_MZ=221.0497 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +92.04957 154355.0 +94.0652 188105.0 +95.04929 172328.0 +102.0123 2547264.0 +105.04477 127605.0 +120.04464 76344.0 +127.99126 615346.0 +END IONS + +BEGIN IONS +SCANNUMBER=2307 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C11H15NO2S +INCHIKEY=HEZNVIYQEUHLNI-UHFFFAOYSA-N +INCHI= +SMILES=CCSCc1ccccc1OC(=NC)O +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={95.04929: 'Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 107.04936: 'Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC=1C=CC=CC1C, Annotation [C7H8O-H]+, Rule of HR True', 120.08101: 'Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N', 134.0966: 'Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N'} +NUM_PEAKS=6 +COMPOUND_NAME=Ethiofencarb +RETENTION_TIME=5.074083 +PRECURSOR_MZ=226.09 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +95.04929 42106.0 +105.04477 32913.0 +107.04936 243964.0 +120.08101 4266.0 +134.0966 5759.0 +147.93529 2678.0 +END IONS + +BEGIN IONS +SCANNUMBER=2724 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C11H15NO2S +INCHIKEY=YFBPRJGDJKVWAH-UHFFFAOYSA-N +INCHI= +SMILES=CN=C(Oc1cc(C)c(c(c1)C)SC)O +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={121.06488: 'Theoretical m/z 121.064792, Mass diff 0 (0.72 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O-H]+, Rule of HR True', 122.07284: 'Theoretical m/z 122.072617, Mass diff 0 (1.82 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O]+, Rule of HR False', 169.06853: 'Theoretical m/z 169.068159, Mass diff 0 (2.19 ppm), SMILES OC=1C=C(C(SC)=C(C1)C)C, Annotation [C9H12OS+H]+, Rule of HR True', 226.08951: 'Theoretical m/z 226.089628, Mass diff 0 (0.52 ppm), SMILES OC(=NC)OC=1C=C(C(SC)=C(C1)C)C, Annotation [C11H15NO2S+H]+, Rule of HR True'} +NUM_PEAKS=4 +COMPOUND_NAME=Methiocarb +RETENTION_TIME=6.352629 +PRECURSOR_MZ=226.0899 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +121.06488 799606.0 +122.07284 96691.0 +169.06853 4882474.0 +226.08951 145633.0 +END IONS + +BEGIN IONS +SCANNUMBER=1753 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C12H15NO3 +INCHIKEY=DUEPRVBVGDRKAG-UHFFFAOYSA-N +INCHI= +SMILES=CN=C(Oc1cccc2c1OC(C2)(C)C)O +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={91.05442: 'Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 95.04929: 'Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 105.03379: 'Theoretical m/z 105.033494, Mass diff 0 (2.82 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-3H]+, Rule of HR True', 111.04436: 'Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True', 119.04944: 'Theoretical m/z 119.049142, Mass diff 0 (2.5 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-3H]+, Rule of HR True', 119.0857: 'Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11', 123.04434: 'Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OCOC=1C=CC=CC1, Annotation [C7H8O2-H]+, Rule of HR True', 137.05997: 'Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES OCOC1=CC=CC(=C1)C, Annotation [C8H10O2-H]+, Rule of HR True', 147.08089: 'Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True'} +NUM_PEAKS=10 +COMPOUND_NAME=Carbofuran +RETENTION_TIME=4.14677 +PRECURSOR_MZ=222.1128 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +91.05442 804154.0 +95.04929 737907.0 +105.03379 225770.0 +105.04506 153330.0 +111.04436 105844.0 +119.04944 164758.0 +119.0857 227890.0 +123.04434 10121862.0 +137.05997 448261.0 +147.08089 104307.0 +END IONS + +BEGIN IONS +SCANNUMBER=4866 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C15H15N2O2Cl +INCHIKEY=IVUXTESCPZUGJC-UHFFFAOYSA-N +INCHI= +SMILES=Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={94.04169: 'Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 106.06546: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 118.06519: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 119.07315: 'Theoretical m/z 119.073499, Mass diff 0 (0 ppm), Formula C8H9N', 120.081: 'Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N', 126.99488: 'Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True', 128.06239: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 129.01042: 'Theoretical m/z 129.010176, Mass diff 0 (1.89 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True', 139.00583: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2', 145.0649: 'Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O', 146.06033: 'Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO', 147.06796: 'Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO', 149.01559: 'Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl', 154.06534: 'Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N', 155.06065: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 155.07309: 'Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N', 163.03091: 'Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl', 163.08679: 'Theoretical m/z 163.086582, Mass diff 0 (1.28 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O-H]+, Rule of HR True', 175.03131: 'Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl', 182.05989: 'Theoretical m/z 182.060037, Mass diff 0 (0.81 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-3H]+, Rule of HR True', 183.06813: 'Theoretical m/z 183.067862, Mass diff 0 (1.46 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-2H]+, Rule of HR False', 190.04181: 'Theoretical m/z 190.042352, Mass diff 0 (0 ppm), Formula C11H9ClN', 191.02574: 'Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO', 211.06313: 'Theoretical m/z 211.062781, Mass diff 0 (1.65 ppm), SMILES O=CNC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C13H11NO2-2H]+, Rule of HR False', 218.03699: 'Theoretical m/z 218.036716, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO-H]+, Rule of HR True', 219.04449: 'Theoretical m/z 219.044541, Mass diff 0 (0.23 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO]+, Rule of HR False', 246.03224: 'Theoretical m/z 246.031635, Mass diff 0.001 (2.46 ppm), SMILES O=CNC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1, Annotation [C13H10ClNO2-H]+, Rule of HR True'} +NUM_PEAKS=34 +COMPOUND_NAME=Chloroxuron +RETENTION_TIME=6.824893 +PRECURSOR_MZ=291.09 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +94.04169 27706.0 +98.99973 58512.0 +106.06546 243512.0 +118.06519 562204.0 +119.07315 45536.0 +120.081 78773.0 +126.99488 83528.0 +128.06239 310868.0 +129.01042 87060.0 +139.00583 288886.0 +145.0649 99810.0 +146.06033 24021.0 +147.06796 35662.0 +149.01559 36207.0 +152.00261 21619.0 +154.06534 101982.0 +155.06065 198243.0 +155.07309 108829.0 +163.03091 1196885.0 +163.08679 138657.0 +164.09476 19883.0 +168.05711 61850.0 +173.50755 33783.0 +175.03131 42262.0 +182.05989 34322.0 +183.06813 160230.0 +190.04181 279261.0 +191.02574 49125.0 +211.06313 28451.0 +218.03699 1977628.0 +219.04449 20961.0 +233.15379 75598.0 +246.03224 40845.0 +249.18484 96150.0 +END IONS + +BEGIN IONS +SCANNUMBER=2586 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C10H13N2OCl +INCHIKEY=JXCGFZXSOMJFOA-UHFFFAOYSA-N +INCHI= +SMILES=OC(=Nc1ccc(c(c1)Cl)C)N(C)C +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={89.03883: 'Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 96.04461: 'Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 104.04956: 'Theoretical m/z 104.049478, Mass diff 0 (0.79 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-3H]+, Rule of HR True', 105.04477: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 105.05748: 'Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-2H]+, Rule of HR False', 113.01541: 'Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True', 125.01533: 'Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True', 132.04463: 'Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-3H]+, Rule of HR True', 133.05254: 'Theoretical m/z 133.052222, Mass diff 0 (2.39 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-2H]+, Rule of HR False', 140.02612: 'Theoretical m/z 140.026157, Mass diff 0 (0.26 ppm), SMILES ClC1=CC(N)=CC=C1C, Annotation [C7H8ClN-H]+, Rule of HR True', 153.02165: 'Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2', 168.02145: 'Theoretical m/z 168.021076, Mass diff 0 (2.23 ppm), SMILES ClC1=CC(N=CO)=CC=C1C, Annotation [C8H8ClNO-H]+, Rule of HR True'} +NUM_PEAKS=14 +COMPOUND_NAME=Chlortoluron +RETENTION_TIME=5.193264 +PRECURSOR_MZ=213.0795 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +89.03883 57032.0 +95.04929 125786.0 +96.04461 17062.0 +98.99973 31149.0 +104.04956 355337.0 +105.04477 72262.0 +105.05748 49060.0 +113.01541 282031.0 +125.01533 380427.0 +132.04463 44913.0 +133.05254 86668.0 +140.02612 1662428.0 +153.02165 91587.0 +168.02145 83345.0 +END IONS + +BEGIN IONS +SCANNUMBER=2273 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C11H22N2O +INCHIKEY=DQZCVNGCTZLGAQ-UHFFFAOYSA-N +INCHI= +SMILES=CN(C(=NC1CCCCCCC1)O)C +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={89.07108: 'Theoretical m/z 89.070936, Mass diff 0 (1.62 ppm), SMILES N=C(O)N(C)C, Annotation [C3H8N2O+H]+, Rule of HR True', 111.11694: 'Theoretical m/z 111.116825, Mass diff 0 (1.04 ppm), SMILES C1CCCCCCC1, Annotation [C8H16-H]+, Rule of HR True'} +NUM_PEAKS=4 +COMPOUND_NAME=Cycluron +RETENTION_TIME=5.00998 +PRECURSOR_MZ=199.1809 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +89.07108 1303776.0 +111.11694 18709.0 +147.92079 14411.0 +147.93768 15209.0 +END IONS + +BEGIN IONS +SCANNUMBER=3582 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C14H21NO4 +INCHIKEY=LNJNFVJKDJYTEU-UHFFFAOYSA-N +INCHI= +SMILES=CCOc1cc(ccc1OCC)N=C(OC(C)C)O +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={152.07103: 'Theoretical m/z 152.070606, Mass diff 0 (2.79 ppm), SMILES OC1=CC(N)=CC=C1OCC, Annotation [C8H11NO2-H]+, Rule of HR True', 180.06563: 'Theoretical m/z 180.065525, Mass diff 0 (0.58 ppm), SMILES OC(O)=NC1=CC=C(OCC)C=C1, Annotation [C9H11NO3-H]+, Rule of HR True', 180.10194: 'Theoretical m/z 180.101911, Mass diff 0 (0.16 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C)C, Annotation [C10H13NO2+H]+, Rule of HR True', 198.0762: 'Theoretical m/z 198.076078, Mass diff 0 (0.61 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(O)=C1, Annotation [C9H11NO4+H]+, Rule of HR True', 208.09682: 'Theoretical m/z 208.09682, Mass diff 0 (0 ppm), SMILES OC=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO3-H]+, Rule of HR True', 226.10776: 'Theoretical m/z 226.107389, Mass diff 0 (1.64 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO4+H]+, Rule of HR True', 268.15411: 'Theoretical m/z 268.154341, Mass diff 0 (0.86 ppm), SMILES OC(=NC1=CC=C(OCC)C(OCC)=C1)OC(C)C, Annotation [C14H21NO4+H]+, Rule of HR True'} +NUM_PEAKS=7 +COMPOUND_NAME=Diethofencarb +RETENTION_TIME=6.124817 +PRECURSOR_MZ=268.1547 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +152.07103 98482.0 +180.06563 117586.0 +180.10194 441784.0 +198.0762 507187.0 +208.09682 172166.0 +226.10776 6612320.0 +268.15411 115526.0 +END IONS + +BEGIN IONS +SCANNUMBER=5619 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C14H9N2O2ClF2 +INCHIKEY=QQQYTWIFVNKMRW-UHFFFAOYSA-N +INCHI= +SMILES=O=C(Nc1ccc(cc1)Cl)N=C(c1c(F)cccc1F)O +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={141.01498: 'Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O', 158.04167: 'Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True', 311.03952: 'Theoretical m/z 311.03935, Mass diff 0 (0.55 ppm), SMILES O=C(N=C(O)C=1C(F)=CC=CC1F)NC2=CC=C(Cl)C=C2, Annotation [C14H9ClF2N2O2+H]+, Rule of HR True'} +NUM_PEAKS=3 +COMPOUND_NAME=Diflubenzuron +RETENTION_TIME=6.959446 +PRECURSOR_MZ=311.0396 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +141.01498 340685.0 +158.04167 9035608.0 +311.03952 2283440.0 +END IONS + +BEGIN IONS +SCANNUMBER=3192 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C9H10N2OCl2 +INCHIKEY=XMTQQYYKAHVGBJ-UHFFFAOYSA-N +INCHI= +SMILES=OC(=Nc1ccc(c(c1)Cl)Cl)N(C)C +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={123.99487: 'Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True', 125.00295: 'Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False', 132.96072: 'Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2', 159.97182: 'Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True', 172.96721: 'Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2', 187.96654: 'Theoretical m/z 187.966449, Mass diff 0 (0.48 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True'} +NUM_PEAKS=8 +COMPOUND_NAME=Diuron +RETENTION_TIME=5.711479 +PRECURSOR_MZ=233.0248 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +123.99487 30141.0 +125.00295 82231.0 +132.96072 233186.0 +151.03258 25890.0 +152.99777 66942.0 +159.97182 940217.0 +172.96721 73012.0 +187.96654 38425.0 +END IONS + +BEGIN IONS +SCANNUMBER=1320 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C11H13NO4 +INCHIKEY=SDKQRNRRDYRQKY-UHFFFAOYSA-N +INCHI= +SMILES=CN=C(Oc1ccccc1C1OCCO1)O +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={95.04929: 'Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 123.04434: 'Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC=1C=CC=CC1CO, Annotation [C7H8O2-H]+, Rule of HR True', 162.05486: 'Theoretical m/z 162.054956, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True', 167.07042: 'Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC=1C=CC=CC1C2OCCO2, Annotation [C9H10O3+H]+, Rule of HR True'} +NUM_PEAKS=6 +COMPOUND_NAME=Dioxacarb +RETENTION_TIME=2.808769 +PRECURSOR_MZ=224.092 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +95.04929 26554.0 +123.04434 805609.0 +162.05486 264649.0 +167.07042 1519113.0 +208.95668 21966.0 +224.12801 18664.0 +END IONS + +BEGIN IONS +SCANNUMBER=1667 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C11H13NO4 +INCHIKEY=XEGGRYVFLWGFHI-UHFFFAOYSA-N +INCHI= +SMILES=CN=C(Oc1cccc2c1OC(O2)(C)C)O +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={109.02843: 'Theoretical m/z 109.028408, Mass diff 0 (0.2 ppm), SMILES OC1=CC=CC(O)=C1, Annotation [C6H6O2-H]+, Rule of HR True', 167.07042: 'Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC1=CC=CC=2OC(OC12)(C)C, Annotation [C9H10O3+H]+, Rule of HR True', 224.092: 'Theoretical m/z 224.091734, Mass diff 0 (1.19 ppm), SMILES OC(=NC)OC1=CC=CC=2OC(OC12)(C)C, Annotation [C11H13NO4+H]+, Rule of HR True'} +NUM_PEAKS=4 +COMPOUND_NAME=Bendiocarb +RETENTION_TIME=4.036841 +PRECURSOR_MZ=224.092 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +109.02843 576717.0 +167.07042 2075283.0 +224.092 50305.0 +224.12801 22894.0 +END IONS + +BEGIN IONS +SCANNUMBER=2735 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C12H17NO2 +INCHIKEY=DIRFUJHNVNOBMY-VIFPVBQESA-N +INCHI= +SMILES=CCC(c1ccccc1OC(=NC)O)C +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={95.04929: 'Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 151.1118: 'Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=CC=CC1C(C)CC, Annotation [C10H14O+H]+, Rule of HR True', 152.07103: 'Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True', 208.13309: 'Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)CC, Annotation [C12H17NO2+H]+, Rule of HR True'} +NUM_PEAKS=5 +COMPOUND_NAME=Fenobucarb +RETENTION_TIME=5.279047 +PRECURSOR_MZ=208.1339 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +95.04929 2304002.0 +151.1118 339052.0 +152.07103 1283617.0 +208.13309 261671.0 +208.15242 67196.0 +END IONS + +BEGIN IONS +SCANNUMBER=7794 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C21H11N2O3ClF6 +INCHIKEY=RYLHNOVXKPXDIP-UHFFFAOYSA-N +INCHI= +SMILES=OC(=Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)N=C(c1c(F)cccc1F)O +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={140.03102: 'Theoretical m/z 140.030628, Mass diff 0 (2.8 ppm), SMILES FC1=CC=CC(F)=C1C=N, Annotation [C7H5F2N-H]+, Rule of HR True', 141.01498: 'Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O', 158.04167: 'Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True', 306.03055: 'Theoretical m/z 306.030348, Mass diff 0 (0.66 ppm), SMILES FC1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1N, Annotation [C13H8ClF4NO+H]+, Rule of HR True'} +NUM_PEAKS=9 +COMPOUND_NAME=Flufenoxuron +RETENTION_TIME=7.258582 +PRECURSOR_MZ=489.044 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +140.03102 198040.0 +141.01498 8731300.0 +141.02489 125031.0 +158.04167 5469943.0 +306.03055 226666.0 +326.76685 460767.0 +328.76389 301405.0 +407.68225 401379.0 +409.68002 103253.0 +END IONS + +BEGIN IONS +SCANNUMBER=1879 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C10H11N2OF3 +INCHIKEY=RZILCCPWPBTYDO-UHFFFAOYSA-N +INCHI= +SMILES=OC(=Nc1cccc(c1)C(F)(F)F)N(C)C +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={133.02617: 'Theoretical m/z 133.02651, Mass diff 0 (0 ppm), Formula C6H4F3', 140.03056: 'Theoretical m/z 140.030633, Mass diff 0 (0.52 ppm), SMILES FC(F)C=1C=CC=C(N)C1, Annotation [C7H7F2N-3H]+, Rule of HR True', 141.02579: 'Theoretical m/z 141.02643, Mass diff 0 (0 ppm), Formula C6H3F2N2', 145.02599: 'Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True', 160.037: 'Theoretical m/z 160.036853, Mass diff 0 (0.92 ppm), SMILES FC(F)(F)C=1C=CC=C(N)C1, Annotation [C7H6F3N-H]+, Rule of HR True', 163.0365: 'Theoretical m/z 163.037074, Mass diff 0 (0 ppm), Formula C7H6F3O', 168.02554: 'Theoretical m/z 168.025552, Mass diff 0 (0.07 ppm), SMILES FC(F)C=1C=CC=C(N=CO)C1, Annotation [C8H7F2NO-3H]+, Rule of HR True', 173.03194: 'Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2', 178.04784: 'Theoretical m/z 178.047974, Mass diff 0 (0 ppm), Formula C7H7F3NO', 188.03226: 'Theoretical m/z 188.031772, Mass diff 0 (2.59 ppm), SMILES FC(F)(F)C=1C=CC=C(N=CO)C1, Annotation [C8H6F3NO-H]+, Rule of HR True', 192.06305: 'Theoretical m/z 192.063624, Mass diff 0 (0 ppm), Formula C8H9F3NO'} +NUM_PEAKS=14 +COMPOUND_NAME=Fluometuron +RETENTION_TIME=4.295248 +PRECURSOR_MZ=233.0903 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +133.02617 72647.0 +140.03056 412576.0 +141.02579 30382.0 +145.02599 1001995.0 +148.03093 43335.0 +160.03375 16242.0 +160.037 1435798.0 +163.0365 19807.0 +168.02554 576288.0 +173.03194 272722.0 +173.50755 34131.0 +178.04784 113811.0 +188.03226 109696.0 +192.06305 82452.0 +END IONS + +BEGIN IONS +SCANNUMBER=3521 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C12H10N3OCl +INCHIKEY=GPXLRLUVLMHHIK-UHFFFAOYSA-N +INCHI= +SMILES=OC(=Nc1ccccc1)Nc1ccnc(c1)Cl +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={93.04498: 'Theoretical m/z 93.044727, Mass diff 0 (2.72 ppm), SMILES N=1C=CC(N)=CC1, Annotation [C5H6N2-H]+, Rule of HR True', 94.06544: 'Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True', 111.05567: 'Theoretical m/z 111.055838, Mass diff 0 (0 ppm), Formula C5H7N2O', 129.02182: 'Theoretical m/z 129.021406, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC(N)=C1, Annotation [C5H5ClN2+H]+, Rule of HR True', 155.00107: 'Theoretical m/z 155.001215, Mass diff 0 (0 ppm), Formula C6H4ClN2O'} +NUM_PEAKS=6 +COMPOUND_NAME=Forchlorfenuron +RETENTION_TIME=6.068144 +PRECURSOR_MZ=248.0593 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +93.04498 1144138.0 +94.06544 222850.0 +111.05567 15214406.0 +129.02182 20609304.0 +137.03458 1954463.0 +155.00107 2962225.0 +END IONS + +BEGIN IONS +SCANNUMBER=1109 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C12H15NO4 +INCHIKEY=RHSUJRQZTQNSLL-JTQLQIEISA-N +INCHI= +SMILES=CN=C(Oc1cccc2c1OC(C2O)(C)C)O +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={135.08051: 'Theoretical m/z 135.080448, Mass diff 0 (0.46 ppm), SMILES O(C=1C=CC=CC1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True', 163.07562: 'Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1C=2C=CC=CC2OC1(C)C, Annotation [C10H12O2-H]+, Rule of HR True', 181.08611: 'Theoretical m/z 181.08592, Mass diff 0 (1.05 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C10H12O3+H]+, Rule of HR True', 207.06541: 'Theoretical m/z 207.065734, Mass diff 0 (0 ppm), Formula C11H11O4', 220.09669: 'Theoretical m/z 220.09682, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C12H15NO3-H]+, Rule of HR True', 238.10802: 'Theoretical m/z 238.107389, Mass diff 0.001 (2.65 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C12H15NO4+H]+, Rule of HR True'} +NUM_PEAKS=7 +COMPOUND_NAME=3-Hydroxycarbofuran +RETENTION_TIME=2.534817 +PRECURSOR_MZ=238.1075 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +135.08051 61121.0 +163.07562 1270756.0 +181.08611 3459316.0 +207.06541 67306.0 +208.95668 38515.0 +220.09669 446913.0 +238.10802 398788.0 +END IONS + +BEGIN IONS +SCANNUMBER=7519 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C22H17N3O7ClF3 +INCHIKEY=VBCVPMMZEGZULK-NRFANRHFSA-N +INCHI= +SMILES=COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={104.04956: 'Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N', 127.04175: 'Theoretical m/z 127.042199, Mass diff 0 (0 ppm), Formula C9H5N', 128.06201: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 132.04463: 'Theoretical m/z 132.044939, Mass diff 0 (0 ppm), Formula C8H6NO', 134.0237: 'Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2', 137.0152: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 142.06526: 'Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N', 149.01559: 'Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C2C(=C1)CCC2, Annotation [C9H9Cl-3H]+, Rule of HR True', 150.0106: 'Theoretical m/z 150.011052, Mass diff 0 (0 ppm), Formula C8H5ClN', 155.06065: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 160.05058: 'Theoretical m/z 160.051087, Mass diff 0 (0 ppm), Formula C8H6N3O', 162.01057: 'Theoretical m/z 162.010507, Mass diff 0 (0.39 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-3H]+, Rule of HR True', 163.01862: 'Theoretical m/z 163.018332, Mass diff 0 (1.77 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-2H]+, Rule of HR False', 163.03091: 'Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl', 164.02652: 'Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-H]+, Rule of HR True', 165.03412: 'Theoretical m/z 165.033982, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN]+, Rule of HR False', 167.0258: 'Theoretical m/z 167.025821, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C2C(=C1)CC(O)C2, Annotation [C9H9ClO-H]+, Rule of HR True', 168.02145: 'Theoretical m/z 168.022072, Mass diff 0 (0 ppm), Formula C3H4F2N3O3', 174.99464: 'Theoretical m/z 174.994521, Mass diff 0 (0.68 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-5H]+, Rule of HR True', 177.01054: 'Theoretical m/z 177.010171, Mass diff 0 (2.08 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-3H]+, Rule of HR True', 177.03394: 'Theoretical m/z 177.03404, Mass diff 0 (0 ppm), Formula C13H5O', 179.02611: 'Theoretical m/z 179.025821, Mass diff 0 (1.61 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-H]+, Rule of HR True', 180.02089: 'Theoretical m/z 180.021076, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO-H]+, Rule of HR True', 182.03682: 'Theoretical m/z 182.036726, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO+H]+, Rule of HR True', 189.02151: 'Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2', 190.00526: 'Theoretical m/z 190.005416, Mass diff 0 (0.82 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-5H]+, Rule of HR True', 190.04744: 'Theoretical m/z 190.047738, Mass diff 0 (0 ppm), Formula C7H10O6', 194.03688: 'Theoretical m/z 194.036716, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-H]+, Rule of HR True', 195.02061: 'Theoretical m/z 195.02074, Mass diff 0 (0.67 ppm), SMILES O=CC1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO2-H]+, Rule of HR True', 203.01863: 'Theoretical m/z 203.018866, Mass diff 0 (1.16 ppm), SMILES O=CNC1=CC=C(OC(F)(F)F)C=C1, Annotation [C8H6F3NO2-2H]+, Rule of HR False', 204.00897: 'Theoretical m/z 204.008496, Mass diff 0 (2.33 ppm), SMILES ClC=1C=CC=2C3=NNCOC3CC2C1, Annotation [C10H9ClN2O-4H]+, Rule of HR False', 207.02065: 'Theoretical m/z 207.02073, Mass diff 0 (0.39 ppm), SMILES O=C(OC)C1CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO2-3H]+, Rule of HR True', 208.01628: 'Theoretical m/z 208.015979, Mass diff 0 (1.44 ppm), SMILES O=CC1(O)C(=N)C2=CC=C(Cl)C=C2C1, Annotation [C10H8ClNO2-H]+, Rule of HR True', 215.04312: 'Theoretical m/z 215.043474, Mass diff 0 (0 ppm), Formula C5H12ClN2O5', 217.01668: 'Theoretical m/z 217.016865, Mass diff 0 (0 ppm), Formula C11H6ClN2O', 218.04218: 'Theoretical m/z 218.042337, Mass diff 0 (0.72 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NCOC, Annotation [C9H10F3NO2-3H]+, Rule of HR True', 219.03232: 'Theoretical m/z 219.032516, Mass diff 0 (0 ppm), Formula C11H8ClN2O', 223.01553: 'Theoretical m/z 223.015649, Mass diff 0 (0.53 ppm), SMILES O=C(OC)C1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO3-3H]+, Rule of HR True'} +NUM_PEAKS=38 +COMPOUND_NAME=Indoxacarb +RETENTION_TIME=7.23968 +PRECURSOR_MZ=528.0795 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +104.04956 303700.0 +127.04175 99545.0 +128.06201 117126.0 +132.04463 290691.0 +134.0237 264912.0 +137.0152 94534.0 +142.06526 75186.0 +149.01559 214826.0 +150.0106 1405054.0 +155.06065 232073.0 +160.05058 254333.0 +162.01057 1521152.0 +163.01862 86648.0 +163.03091 132653.0 +164.02652 208730.0 +165.03412 90438.0 +167.0258 357529.0 +168.02145 1690027.0 +174.99464 101678.0 +177.01054 92638.0 +177.03394 231314.0 +179.02611 358184.0 +180.02089 413839.0 +182.03682 119810.0 +189.02151 643960.0 +190.00526 1446936.0 +190.04744 486518.0 +194.03688 93119.0 +195.02061 551503.0 +203.01863 7362278.0 +204.00897 308332.0 +207.02065 269934.0 +208.01628 221573.0 +215.04312 81774.0 +217.01668 489943.0 +218.04218 536326.0 +219.03232 457473.0 +223.01553 87858.0 +END IONS + +BEGIN IONS +SCANNUMBER=3798 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C18H28N2O3 +INCHIKEY=NWUWYYSKZYIQAE-WMCAAGNKSA-N +INCHI= +SMILES=CC(OC(=NC(C(=NC(c1ccc(cc1)C)C)O)C(C)C)O)C +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={116.07085: 'Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NC)OC(C)C, Annotation [C5H11NO2-H]+, Rule of HR True', 117.10262: 'Theoretical m/z 117.10224, Mass diff 0 (3.25 ppm), SMILES N=C(O)C(N)C(C)C, Annotation [C5H12N2O+H]+, Rule of HR True', 119.0857: 'Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=C(C=CC1C)CC, Annotation [C9H12-H]+, Rule of HR True', 144.06569: 'Theoretical m/z 144.065515, Mass diff 0 (1.22 ppm), SMILES OC(=NCCO)OC(C)C, Annotation [C6H13NO3-3H]+, Rule of HR True', 158.11795: 'Theoretical m/z 158.117557, Mass diff 0 (2.48 ppm), SMILES OC(=NCC(C)C)OC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True', 161.09248: 'Theoretical m/z 161.09207, Mass diff 0 (2.55 ppm), SMILES N=C(O)CN=C(O)OC(C)C, Annotation [C6H12N2O3+H]+, Rule of HR True', 186.11298: 'Theoretical m/z 186.113018, Mass diff -0.001 (0 ppm), Formula C9H16NO3', 203.13902: 'Theoretical m/z 203.139021, Mass diff 0 (0 ppm), SMILES N=C(O)C(N=C(O)OC(C)C)C(C)C, Annotation [C9H18N2O3+H]+, Rule of HR True', 321.21719: 'Theoretical m/z 321.217268, Mass diff 0 (0.24 ppm), SMILES OC(=NC(C(O)=NC(C1=CC=C(C=C1)C)C)C(C)C)OC(C)C, Annotation [C18H28N2O3+H]+, Rule of HR True'} +NUM_PEAKS=9 +COMPOUND_NAME=Iprovalicarb +RETENTION_TIME=6.291288 +PRECURSOR_MZ=321.218 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +116.07085 2061421.0 +117.10262 213026.0 +119.0857 8088768.0 +144.06569 976637.0 +158.11795 349762.0 +161.09248 110448.0 +186.11298 1809182.0 +203.13902 3619220.0 +321.21719 658523.0 +END IONS + +BEGIN IONS +SCANNUMBER=2221 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C12H18N2O +INCHIKEY=PUIYMUZLKQOUOZ-UHFFFAOYSA-N +INCHI= +SMILES=O=C(N(C)C)Nc1ccc(cc1)C(C)C +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={91.05442: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 92.04957: 'Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 93.07003: 'Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 103.05439: 'Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True', 104.0621: 'Theoretical m/z 104.062048, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-2H]+, Rule of HR False', 105.04477: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 105.06991: 'Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True', 106.06517: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 107.08563: 'Theoretical m/z 107.085524, Mass diff 0 (0.99 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10+H]+, Rule of HR True', 108.08108: 'Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N', 109.0651: 'Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O', 115.05431: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 117.06998: 'Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9', 118.06519: 'Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-3H]+, Rule of HR True', 119.0606: 'Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2', 119.07315: 'Theoretical m/z 119.072951, Mass diff 0 (1.67 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-2H]+, Rule of HR False', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES O=CNC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 132.08089: 'Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N', 134.0966: 'Theoretical m/z 134.096424, Mass diff 0 (1.31 ppm), SMILES NC1=CC=C(C=C1)C(C)C, Annotation [C9H13N-H]+, Rule of HR True', 137.09615: 'Theoretical m/z 137.09664, Mass diff 0 (0 ppm), Formula C9H13O', 147.0919: 'Theoretical m/z 147.092223, Mass diff 0 (0 ppm), Formula C9H11N2', 162.09142: 'Theoretical m/z 162.091343, Mass diff 0 (0.48 ppm), SMILES O=CNC1=CC=C(C=C1)C(C)C, Annotation [C10H13NO-H]+, Rule of HR True', 165.10242: 'Theoretical m/z 165.102232, Mass diff 0 (1.14 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O+H]+, Rule of HR True'} +NUM_PEAKS=27 +COMPOUND_NAME=Isoproturon +RETENTION_TIME=4.953308 +PRECURSOR_MZ=207.1494 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +91.05442 804905.0 +92.04957 254047.0 +93.0575 33128.0 +93.07003 116103.0 +94.06519 63492.0 +95.04929 164116.0 +103.05439 51947.0 +104.0621 43995.0 +105.04477 78368.0 +105.06991 101627.0 +106.06517 86652.0 +107.08415 19657.0 +107.08563 575392.0 +108.08108 26529.0 +109.0651 34575.0 +115.05431 109513.0 +117.06998 312366.0 +118.06519 123299.0 +119.0606 36796.0 +119.07315 606574.0 +120.04464 242145.0 +132.08089 72884.0 +134.0966 1730390.0 +137.09615 58215.0 +147.0919 129941.0 +162.09142 42617.0 +165.10242 74899.0 +END IONS + +BEGIN IONS +SCANNUMBER=3991 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C9H10N2O2Cl2 +INCHIKEY=XKJMBINCVNINCA-UHFFFAOYSA-N +INCHI= +SMILES=CON(C(=Nc1ccc(c(c1)Cl)Cl)O)C +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={123.99524: 'Theoretical m/z 123.994851, Mass diff 0 (3.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True', 125.00295: 'Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False', 126.01085: 'Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True', 127.0187: 'Theoretical m/z 127.018327, Mass diff 0 (2.94 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False', 132.96072: 'Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2', 142.00574: 'Theoretical m/z 142.005966, Mass diff 0 (0 ppm), Formula C6H5ClNO', 153.02165: 'Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2', 159.97182: 'Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True', 160.97951: 'Theoretical m/z 160.979356, Mass diff 0 (0.96 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N]+, Rule of HR False', 165.02161: 'Theoretical m/z 165.021402, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(N=CNC)C=C1, Annotation [C8H9ClN2-3H]+, Rule of HR True', 167.0009: 'Theoretical m/z 167.001215, Mass diff 0 (0 ppm), Formula C7H4ClN2O', 173.98759: 'Theoretical m/z 173.987181, Mass diff 0 (2.35 ppm), SMILES ClC1=CC=C(N=C)C=C1Cl, Annotation [C7H5Cl2N+H]+, Rule of HR True', 181.0168: 'Theoretical m/z 181.016321, Mass diff 0 (2.65 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1, Annotation [C8H9ClN2O-3H]+, Rule of HR True', 216.99352: 'Theoretical m/z 216.993, Mass diff 0.001 (2.4 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1Cl, Annotation [C8H8Cl2N2O-H]+, Rule of HR True'} +NUM_PEAKS=17 +COMPOUND_NAME=Linuron +RETENTION_TIME=6.428301 +PRECURSOR_MZ=249.0202 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +123.99524 160993.0 +125.00295 934482.0 +126.01085 53171.0 +127.0187 34132.0 +132.96072 2098030.0 +133.96875 42332.0 +142.00574 58394.0 +153.02165 907640.0 +154.02942 31975.0 +159.97182 1453641.0 +160.97951 1564652.0 +165.02161 76894.0 +167.0009 34764.0 +173.98759 32777.0 +181.0168 457538.0 +182.02429 570846.0 +216.99352 182540.0 +END IONS + +BEGIN IONS +SCANNUMBER=2948 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C9H11N2O2Br +INCHIKEY=WLFDQEVORAMCIM-UHFFFAOYSA-N +INCHI= +SMILES=CON(C(=O)Nc1ccc(cc1)Br)C +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={90.03403: 'Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True', 91.04183: 'Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False', 92.04957: 'Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 110.06014: 'Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO', 119.0606: 'Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2', 131.06062: 'Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2', 142.94916: 'Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br', 147.05553: 'Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True', 169.95995: 'Theoretical m/z 169.95998, Mass diff 0 (0.17 ppm), SMILES BrC1=CC=C(N)C=C1, Annotation [C6H6BrN-H]+, Rule of HR True', 183.97557: 'Theoretical m/z 183.976186, Mass diff 0 (0 ppm), Formula C7H7BrN', 226.98169: 'Theoretical m/z 226.981449, Mass diff 0 (1.06 ppm), SMILES O=C(NC1=CC=C(Br)C=C1)NC, Annotation [C8H9BrN2O-H]+, Rule of HR True'} +NUM_PEAKS=15 +COMPOUND_NAME=Metobromuron +RETENTION_TIME=5.555997 +PRECURSOR_MZ=259.0081 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +90.03403 60649.0 +91.04183 2389714.0 +92.04957 214805.0 +93.0575 47461.0 +110.06014 105724.0 +119.0606 1438162.0 +120.06829 52547.0 +131.06062 84354.0 +142.94916 1281698.0 +147.05553 745419.0 +148.06332 717928.0 +169.95995 3654354.0 +170.96819 2866842.0 +183.97557 70285.0 +226.98169 352678.0 +END IONS + +BEGIN IONS +SCANNUMBER=2345 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C9H11N2O2Cl +INCHIKEY=LKJPSUCKSLORMF-UHFFFAOYSA-N +INCHI= +SMILES=CON(C(=O)Nc1ccc(cc1)Cl)C +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={90.03403: 'Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True', 91.04183: 'Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False', 92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 119.0606: 'Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2', 126.01085: 'Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True', 127.01831: 'Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False', 131.06062: 'Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2', 140.02657: 'Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN', 141.02174: 'Theoretical m/z 141.021951, Mass diff 0 (0 ppm), Formula C6H6ClN2', 147.05553: 'Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True', 183.03224: 'Theoretical m/z 183.031971, Mass diff 0 (1.47 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1)NC, Annotation [C8H9ClN2O-H]+, Rule of HR True'} +NUM_PEAKS=16 +COMPOUND_NAME=Monolinuron +RETENTION_TIME=5.086284 +PRECURSOR_MZ=215.0587 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +90.03403 245033.0 +91.04183 266487.0 +92.0498 149734.0 +93.0575 65470.0 +98.99973 5081895.0 +100.00744 171810.0 +119.0606 1725493.0 +120.06829 76212.0 +126.01085 4292995.0 +127.01831 4179362.0 +131.06062 91755.0 +140.02657 95768.0 +141.02174 52283.0 +147.05553 873918.0 +148.06332 1071865.0 +183.03224 448058.0 +END IONS + +BEGIN IONS +SCANNUMBER=6056 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C17H19NO4 +INCHIKEY=HJUFTIJOISQSKQ-UHFFFAOYSA-N +INCHI= +SMILES=CCOC(=NCCOc1ccc(cc1)Oc1ccccc1)O +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={88.03963: 'Theoretical m/z 88.039302, Mass diff 0 (3.72 ppm), SMILES N=C(O)OCC, Annotation [C3H7NO2-H]+, Rule of HR True', 116.07085: 'Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NCC)OCC, Annotation [C5H11NO2-H]+, Rule of HR True', 256.09756: 'Theoretical m/z 256.09682, Mass diff 0.001 (2.89 ppm), SMILES OC=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C15H15NO3-H]+, Rule of HR True', 302.13986: 'Theoretical m/z 302.138685, Mass diff 0.001 (3.89 ppm), SMILES OC(=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1)OCC, Annotation [C17H19NO4+H]+, Rule of HR True'} +NUM_PEAKS=4 +COMPOUND_NAME=Fenoxycarb +RETENTION_TIME=7.007411 +PRECURSOR_MZ=302.1392 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +88.03963 3398675.0 +116.07085 7870537.0 +256.09756 3714539.0 +302.13986 4154405.0 +END IONS + +BEGIN IONS +SCANNUMBER=1173 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C9H12N2O +INCHIKEY=XXOYNJXVWVNOOJ-UHFFFAOYSA-N +INCHI= +SMILES=CN(C(=Nc1ccccc1)O)C +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={92.04957: 'Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 105.04477: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True'} +NUM_PEAKS=8 +COMPOUND_NAME=Fenuron +RETENTION_TIME=2.603287 +PRECURSOR_MZ=165.1026 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +90.94795 13666.0 +92.04957 465012.0 +93.0575 10288.0 +95.0478 10698.0 +95.04929 620773.0 +104.96333 7099.0 +105.04477 391134.0 +120.04464 89335.0 +END IONS + +BEGIN IONS +SCANNUMBER=2001 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C11H15NO2 +INCHIKEY=QBSJMKIUCUGGNG-UHFFFAOYSA-N +INCHI= +SMILES=CN=C(Oc1ccccc1C(C)C)O +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={95.04929: 'Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 137.09615: 'Theoretical m/z 137.096098, Mass diff 0 (0.38 ppm), SMILES OC=1C=CC=CC1C(C)C, Annotation [C9H12O+H]+, Rule of HR True', 152.07103: 'Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True', 194.11743: 'Theoretical m/z 194.117552, Mass diff 0 (0.63 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)C, Annotation [C11H15NO2+H]+, Rule of HR True'} +NUM_PEAKS=4 +COMPOUND_NAME=Isoprocarb +RETENTION_TIME=4.552796 +PRECURSOR_MZ=194.1181 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +95.04929 1741248.0 +137.09615 1255669.0 +152.07103 658146.0 +194.11743 393850.0 +END IONS + +BEGIN IONS +SCANNUMBER=8910 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C19H18N3O4Cl +INCHIKEY=HZRSNVGNWUDEFX-UHFFFAOYSA-N +INCHI= +SMILES=COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={162.0554: 'Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True', 163.06332: 'Theoretical m/z 163.062781, Mass diff 0.001 (3.31 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-2H]+, Rule of HR False', 164.07108: 'Theoretical m/z 164.070606, Mass diff 0 (2.89 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-H]+, Rule of HR True', 194.08186: 'Theoretical m/z 194.081165, Mass diff 0.001 (3.58 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1C, Annotation [C10H13NO3-H]+, Rule of HR True', 296.05969: 'Theoretical m/z 296.058526, Mass diff 0.001 (3.93 ppm), SMILES ClC1=CC=C(C=C1)N2N=C(OCC=3C=CC=CC3N)C=C2, Annotation [C16H14ClN3O-3H]+, Rule of HR True', 324.05402: 'Theoretical m/z 324.05343, Mass diff 0.001 (1.82 ppm), SMILES O=CNC=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C17H14ClN3O2-3H]+, Rule of HR True', 356.08151: 'Theoretical m/z 356.080194, Mass diff -0.002 (0 ppm), Formula C18H15ClN3O3', 388.10776: 'Theoretical m/z 388.105848, Mass diff 0.002 (4.93 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C19H18ClN3O4+H]+, Rule of HR True'} +NUM_PEAKS=11 +COMPOUND_NAME=Pyraclostrobin +RETENTION_TIME=7.421628 +PRECURSOR_MZ=388.107 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +162.0554 983545.0 +163.06332 1950324.0 +164.07108 4818863.0 +194.08186 23217608.0 +296.05423 282175.0 +296.05969 5986147.0 +324.05402 1024635.0 +356.07611 701579.0 +356.08151 2958382.0 +357.08807 317478.0 +388.10776 6476718.0 +END IONS + +BEGIN IONS +SCANNUMBER=3358 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C14H20N2O +INCHIKEY=JXVIIQLNUPXOII-UHFFFAOYSA-N +INCHI= +SMILES=CC1CCCCC1NC(=Nc1ccccc1)O +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 94.06544: 'Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 97.10134: 'Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True', 105.04506: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 137.07117: 'Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True'} +NUM_PEAKS=8 +COMPOUND_NAME=Siduron_1 +RETENTION_TIME=5.922128 +PRECURSOR_MZ=233.1652 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +92.0498 933541.0 +93.0575 170423.0 +94.06544 14211722.0 +95.04929 2073643.0 +97.10134 599721.0 +105.04506 1075144.0 +120.04464 1602718.0 +137.07117 1760320.0 +END IONS + +BEGIN IONS +SCANNUMBER=3451 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C14H20N2O +INCHIKEY=JXVIIQLNUPXOII-UHFFFAOYSA-N +INCHI= +SMILES=CC1CCCCC1NC(=Nc1ccccc1)O +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={92.04957: 'Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 97.10134: 'Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True', 105.04477: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 137.07117: 'Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True'} +NUM_PEAKS=8 +COMPOUND_NAME=Siduron_2 +RETENTION_TIME=6.048454 +PRECURSOR_MZ=233.1654 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +92.04957 227079.0 +93.0575 48287.0 +94.06519 3308508.0 +95.04929 491391.0 +97.10134 147324.0 +105.04477 331107.0 +120.04464 414038.0 +137.07117 494688.0 +END IONS + +BEGIN IONS +SCANNUMBER=6489 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C12H16NOClS +INCHIKEY=QHTQREMOGMZHJV-UHFFFAOYSA-N +INCHI= +SMILES=CCN(C(=O)SCc1ccc(cc1)Cl)CC +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={89.03883: 'Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 125.01533: 'Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True'} +NUM_PEAKS=3 +COMPOUND_NAME=Thiobencarb +RETENTION_TIME=7.094566 +PRECURSOR_MZ=258.0717 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +89.03883 1114558.0 +98.99973 585236.0 +125.01533 28327212.0 +END IONS + +BEGIN IONS +SCANNUMBER=5946 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C15H10N2O3ClF3 +INCHIKEY=XAIPTRIXGHTTNT-UHFFFAOYSA-N +INCHI= +SMILES=O=C(N=C(c1ccccc1Cl)O)Nc1ccc(cc1)OC(F)(F)F +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={113.01541: 'Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True', 129.01042: 'Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO', 138.011: 'Theoretical m/z 138.010502, Mass diff 0 (3.61 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True', 138.99484: 'Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO', 156.02116: 'Theoretical m/z 156.02107, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=CC1C(=N)O, Annotation [C7H6ClNO+H]+, Rule of HR True', 178.04784: 'Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True'} +NUM_PEAKS=7 +COMPOUND_NAME=Triflumuron +RETENTION_TIME=6.978649 +PRECURSOR_MZ=359.0412 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +113.01541 658622.0 +129.01042 138249.0 +138.011 140957.0 +138.99484 9851099.0 +139.00452 474854.0 +156.02116 3353307.0 +178.04784 200379.0 +END IONS + +BEGIN IONS +SCANNUMBER=3629 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C10H13NO2 +INCHIKEY=VXPLXMJHHKHSOA-UHFFFAOYSA-N +INCHI= +SMILES=CC(OC(=Nc1ccccc1)O)C +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={91.05442: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 96.04461: 'Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO', 106.02882: 'Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO', 109.02843: 'Theoretical m/z 109.028954, Mass diff 0 (0 ppm), Formula C6H5O2', 117.0574: 'Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N', 124.03935: 'Theoretical m/z 124.039853, Mass diff 0 (0 ppm), Formula C6H6NO2', 134.0237: 'Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2'} +NUM_PEAKS=13 +COMPOUND_NAME=Propham +RETENTION_TIME=6.134321 +PRECURSOR_MZ=180.1022 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +91.05442 8291.0 +93.0575 2806.0 +95.04929 8647.0 +96.04461 67785.0 +97.02845 206258.0 +105.0335 4841.0 +105.04477 6538.0 +106.02882 185730.0 +109.02843 2611.0 +117.0574 2236.0 +124.03935 187312.0 +134.0237 14609.0 +152.0343 3135.0 +END IONS + +BEGIN IONS +SCANNUMBER=1562 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C11H15NO3 +INCHIKEY=ISRUGXGCCGIOQO-UHFFFAOYSA-N +INCHI= +SMILES=CN=C(Oc1ccccc1OC(C)C)O +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={93.03366: 'Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True', 111.04436: 'Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True', 153.09126: 'Theoretical m/z 153.091001, Mass diff 0 (1.69 ppm), SMILES OC=1C=CC=CC1OC(C)C, Annotation [C9H12O2+H]+, Rule of HR True', 168.06589: 'Theoretical m/z 168.065519, Mass diff 0 (2.21 ppm), SMILES OC(=NC)OC=1C=CC=CC1O, Annotation [C8H9NO3+H]+, Rule of HR True', 210.11256: 'Theoretical m/z 210.112471, Mass diff 0 (0.43 ppm), SMILES OC(=NC)OC=1C=CC=CC1OC(C)C, Annotation [C11H15NO3+H]+, Rule of HR True'} +NUM_PEAKS=6 +COMPOUND_NAME=Propoxur +RETENTION_TIME=3.894733 +PRECURSOR_MZ=210.1129 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +93.03366 11976.0 +111.04436 1112660.0 +153.09126 254920.0 +168.06589 785437.0 +199.97662 26875.0 +210.11256 38244.0 +END IONS + +BEGIN IONS +SCANNUMBER=4942 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C12H16N2OCl2 +INCHIKEY=CCGPUGMWYLICGL-UHFFFAOYSA-N +INCHI= +SMILES=CCCCN(C(=Nc1ccc(c(c1)Cl)Cl)O)C +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={114.09161: 'Theoretical m/z 114.091889, Mass diff 0 (0 ppm), Formula C6H12NO', 123.99487: 'Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True', 125.00258: 'Theoretical m/z 125.002676, Mass diff 0 (0.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False', 127.01831: 'Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False', 132.96072: 'Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2', 159.97182: 'Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True', 161.98734: 'Theoretical m/z 161.987181, Mass diff 0 (0.98 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N+H]+, Rule of HR True', 172.9666: 'Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2', 187.96652: 'Theoretical m/z 187.966449, Mass diff 0 (0.38 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True'} +NUM_PEAKS=12 +COMPOUND_NAME=Neburon +RETENTION_TIME=6.834164 +PRECURSOR_MZ=275.0721 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +88.11217 614563.0 +114.09161 31817.0 +123.99487 30163.0 +125.00258 66386.0 +127.01831 315476.0 +132.96072 198326.0 +152.99777 149347.0 +159.97182 1502459.0 +161.98734 127589.0 +172.9666 45053.0 +173.50816 20256.0 +187.96652 106090.0 +END IONS + +BEGIN IONS +SCANNUMBER=1410 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C11H18N4O2 +INCHIKEY=YFGYUFNIOHWBOB-UHFFFAOYSA-N +INCHI= +SMILES=CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={85.07622: 'Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CNC)CC, Annotation [C4H10N2-H]+, Rule of HR True', 109.07641: 'Theoretical m/z 109.076025, Mass diff 0 (3.53 ppm), SMILES N=1C=NC(=C(C1)C)C, Annotation [C6H8N2+H]+, Rule of HR True', 123.0557: 'Theoretical m/z 123.055286, Mass diff 0 (3.36 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O-H]+, Rule of HR True', 137.07117: 'Theoretical m/z 137.071488, Mass diff 0 (0 ppm), Formula C7H9N2O', 139.08681: 'Theoretical m/z 139.087138, Mass diff 0 (0 ppm), Formula C7H11N2O', 150.10287: 'Theoretical m/z 150.102573, Mass diff 0 (1.98 ppm), SMILES N=1C=C(C(=NC1N(C)C)C)C, Annotation [C8H13N3-H]+, Rule of HR True', 152.08211: 'Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC=1N=C(N=C(C1C)C)NC, Annotation [C7H11N3O-H]+, Rule of HR True', 166.09756: 'Theoretical m/z 166.097492, Mass diff 0 (0.41 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True', 168.11327: 'Theoretical m/z 168.113142, Mass diff 0 (0.76 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O+H]+, Rule of HR True', 180.11363: 'Theoretical m/z 180.113687, Mass diff 0 (0 ppm), Formula C9H14N3O', 182.12914: 'Theoretical m/z 182.129337, Mass diff 0 (0 ppm), Formula C9H16N3O', 195.16029: 'Theoretical m/z 195.160972, Mass diff 0 (0 ppm), Formula C10H19N4'} +NUM_PEAKS=16 +COMPOUND_NAME=Pirimicarb +RETENTION_TIME=2.886323 +PRECURSOR_MZ=239.1508 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +85.07622 1062158.0 +94.05271 17085.0 +109.07641 1234692.0 +123.0557 18419.0 +124.06345 155955.0 +137.07117 726268.0 +138.0789 659866.0 +139.08681 37108.0 +150.10287 446134.0 +152.08211 433568.0 +166.09756 38582.0 +167.10577 250650.0 +168.11327 14402.0 +180.11363 53047.0 +182.12914 1046026.0 +195.16029 68565.0 +END IONS + +BEGIN IONS +SCANNUMBER=3089 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C12H17NO2 +INCHIKEY=DTAPQAJKAFRNJB-UHFFFAOYSA-N +INCHI= +SMILES=CN=C(Oc1cc(C)cc(c1)C(C)C)O +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={109.0651: 'Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True', 151.1118: 'Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=C(C=C(C1)C(C)C)C, Annotation [C10H14O+H]+, Rule of HR True', 208.13309: 'Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=C(C=C(C1)C(C)C)C, Annotation [C12H17NO2+H]+, Rule of HR True'} +NUM_PEAKS=3 +COMPOUND_NAME=Promecarb +RETENTION_TIME=5.65392 +PRECURSOR_MZ=208.1339 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +109.0651 1911986.0 +151.1118 3833728.0 +208.13309 173991.0 +END IONS + +BEGIN IONS +SCANNUMBER=2984 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C9H17N5S +INCHIKEY=RQVYBGPQFYCBGX-UHFFFAOYSA-N +INCHI= +SMILES=CCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1 +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 91.03273: 'Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True', 96.05572: 'Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(=C)C(=NCC)N, Annotation [C4H9N3-3H]+, Rule of HR True', 102.03746: 'Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 113.08218: 'Theoretical m/z 113.082172, Mass diff 0 (0.07 ppm), SMILES N(=CN)C(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True', 116.0279: 'Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True', 140.09331: 'Theoretical m/z 140.093077, Mass diff 0 (1.67 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5+H]+, Rule of HR True', 144.05919: 'Theoretical m/z 144.058994, Mass diff 0 (1.36 ppm), SMILES N(=CSC)C(=NCC)N, Annotation [C5H11N3S-H]+, Rule of HR True', 158.04967: 'Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True', 184.06534: 'Theoretical m/z 184.065143, Mass diff 0 (1.07 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S-H]+, Rule of HR True', 186.08095: 'Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True', 228.12772: 'Theoretical m/z 228.127745, Mass diff 0 (0.11 ppm), SMILES N=1C(=NCC)NC(=NC(C)C)NC1SC, Annotation [C9H17N5S+H]+, Rule of HR True'} +NUM_PEAKS=15 +COMPOUND_NAME=Ametryn +RETENTION_TIME=4.38309 +PRECURSOR_MZ=228.1282 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +85.05116 494786.0 +91.03273 2410460.0 +96.05421 57071.0 +96.05572 4102907.0 +102.03746 125646.0 +110.04619 527391.0 +113.08218 433234.0 +116.0279 3479269.0 +138.07761 1659836.0 +140.09331 43027.0 +144.05919 1428619.0 +158.04967 1355067.0 +184.06534 61690.0 +186.08095 4152044.0 +228.12772 94575.0 +END IONS + +BEGIN IONS +SCANNUMBER=7002 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C22H17N3O5 +INCHIKEY=WFDXOXNFNRHQEC-UHFFFAOYSA-N +INCHI= +SMILES=COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={120.04499: 'Theoretical m/z 120.044393, Mass diff 0.001 (4.97 ppm), SMILES N#CC=1C=CC=CC1O, Annotation [C7H5NO+H]+, Rule of HR True', 129.04543: 'Theoretical m/z 129.045273, Mass diff -0.001 (0 ppm), Formula C8H5N2', 130.0406: 'Theoretical m/z 130.040522, Mass diff -0.001 (0 ppm), Formula C7H4N3', 133.05293: 'Theoretical m/z 133.052764, Mass diff -0.001 (0 ppm), Formula C8H7NO', 134.06076: 'Theoretical m/z 134.060589, Mass diff -0.001 (0 ppm), Formula C8H8NO', 141.04556: 'Theoretical m/z 141.045273, Mass diff -0.001 (0 ppm), Formula C9H5N2', 143.06114: 'Theoretical m/z 143.060923, Mass diff -0.001 (0 ppm), Formula C9H7N2', 145.02927: 'Theoretical m/z 145.028954, Mass diff -0.001 (0 ppm), Formula C9H5O2', 145.0527: 'Theoretical m/z 145.052216, Mass diff 0 (3.33 ppm), SMILES N#CC=1C=CC=CC1OC=C, Annotation [C9H7NO]+, Rule of HR False', 155.06116: 'Theoretical m/z 155.060923, Mass diff -0.001 (0 ppm), Formula C10H7N2', 156.04523: 'Theoretical m/z 156.044939, Mass diff -0.001 (0 ppm), Formula C10H6NO', 169.04019: 'Theoretical m/z 169.039636, Mass diff 0.001 (3.28 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-3H]+, Rule of HR True', 171.05582: 'Theoretical m/z 171.055286, Mass diff 0.001 (3.12 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-H]+, Rule of HR True', 172.03992: 'Theoretical m/z 172.039306, Mass diff 0.001 (3.57 ppm), SMILES N=COC=1C=CC=CC1C=COC, Annotation [C10H11NO2-5H]+, Rule of HR True', 177.05542: 'Theoretical m/z 177.054615, Mass diff 0.001 (4.55 ppm), SMILES O=C(O)C(=COC)C=1C=CC=CC1, Annotation [C10H10O3-H]+, Rule of HR True', 182.0724: 'Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O', 183.05617: 'Theoretical m/z 183.055292, Mass diff 0.001 (4.8 ppm), SMILES N=1C=NC(OC=2C=CC=CC2C)=CC1, Annotation [C11H10N2O-3H]+, Rule of HR True', 199.05089: 'Theoretical m/z 199.050201, Mass diff 0.001 (3.46 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-5H]+, Rule of HR True', 200.03506: 'Theoretical m/z 200.034225, Mass diff 0.001 (4.18 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC=N, Annotation [C11H11NO3-5H]+, Rule of HR True', 201.06636: 'Theoretical m/z 201.065851, Mass diff 0.001 (2.53 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-3H]+, Rule of HR True', 210.0668: 'Theoretical m/z 210.066737, Mass diff -0.001 (0 ppm), Formula C12H8N3O', 211.05078: 'Theoretical m/z 211.050752, Mass diff -0.001 (0 ppm), Formula C12H7N2O2', 216.06657: 'Theoretical m/z 216.065515, Mass diff 0.001 (4.88 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC(=N)C, Annotation [C12H13NO3-3H]+, Rule of HR True', 272.0834: 'Theoretical m/z 272.082387, Mass diff -0.002 (0 ppm), Formula C17H10N3O', 273.06769: 'Theoretical m/z 273.066403, Mass diff -0.002 (0 ppm), Formula C17H9N2O2', 273.0907: 'Theoretical m/z 273.091555, Mass diff 0 (0 ppm), Formula C19H13O2', 275.08304: 'Theoretical m/z 275.082053, Mass diff -0.002 (0 ppm), Formula C17H11N2O2', 287.08322: 'Theoretical m/z 287.082053, Mass diff -0.002 (0 ppm), Formula C18H11N2O2', 288.06744: 'Theoretical m/z 288.066068, Mass diff -0.002 (0 ppm), Formula C18H10NO3', 300.07855: 'Theoretical m/z 300.077302, Mass diff -0.002 (0 ppm), Formula C18H10N3O2', 301.08551: 'Theoretical m/z 301.08457, Mass diff 0.001 (3.12 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C)=C2, Annotation [C18H13N3O2-2H]+, Rule of HR False', 312.07855: 'Theoretical m/z 312.077302, Mass diff -0.002 (0 ppm), Formula C19H10N3O2', 315.10245: 'Theoretical m/z 315.102119, Mass diff -0.001 (0 ppm), Formula C21H15O3', 316.10916: 'Theoretical m/z 316.108045, Mass diff 0.001 (3.53 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=C)=C2, Annotation [C19H13N3O2+H]+, Rule of HR True', 328.07382: 'Theoretical m/z 328.072216, Mass diff -0.002 (0 ppm), Formula C19H10N3O3', 329.08087: 'Theoretical m/z 329.079504, Mass diff 0.001 (4.15 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=CO)=C2, Annotation [C19H13N3O3-2H]+, Rule of HR False', 344.10461: 'Theoretical m/z 344.102955, Mass diff 0.002 (4.81 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=COC)=C2, Annotation [C20H15N3O3-H]+, Rule of HR True', 372.10004: 'Theoretical m/z 372.098431, Mass diff -0.002 (0 ppm), Formula C21H14N3O4'} +NUM_PEAKS=46 +COMPOUND_NAME=Azoxystrobin +RETENTION_TIME=6.9269 +PRECURSOR_MZ=404.1249 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +120.04499 298934.0 +129.04543 475852.0 +130.0406 263606.0 +133.05293 386291.0 +134.06076 1413032.0 +141.04556 164042.0 +143.06114 793237.0 +145.02927 438571.0 +145.0527 469026.0 +155.06116 174099.0 +156.04523 1265874.0 +169.04019 657911.0 +170.04799 171763.0 +171.03239 360415.0 +171.05582 571918.0 +172.03992 1796369.0 +173.04782 282353.0 +177.05542 349400.0 +182.04868 292236.0 +182.0724 305597.0 +183.05617 4029271.0 +199.05089 723420.0 +200.03506 1025293.0 +201.04263 1807636.0 +201.06636 510108.0 +210.04311 1974682.0 +210.0668 342264.0 +211.05078 355209.0 +216.06657 1168439.0 +246.07988 182890.0 +272.0834 1282380.0 +273.06769 795436.0 +273.0907 1168355.0 +274.07443 221912.0 +275.08304 260482.0 +287.08322 453884.0 +288.06744 172169.0 +300.07855 1244681.0 +301.08551 3241347.0 +312.07855 219216.0 +315.10245 205186.0 +316.10916 292099.0 +328.07382 3766201.0 +329.08087 15964814.0 +344.10461 2718360.0 +372.10004 167044.0 +END IONS + +BEGIN IONS +SCANNUMBER=7850 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C20H23NO3 +INCHIKEY=CJPQIRJHIZUAQP-INIZCTEOSA-N +INCHI= +SMILES=COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 105.0702: 'Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True', 106.06546: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 120.081: 'Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True', 121.08883: 'Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False', 122.09673: 'Theoretical m/z 122.096426, Mass diff 0 (2.49 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N+H]+, Rule of HR True', 133.08878: 'Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N', 148.11217: 'Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True'} +NUM_PEAKS=8 +COMPOUND_NAME=Benalaxyl +RETENTION_TIME=7.079875 +PRECURSOR_MZ=326.1756 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +91.05441 11560916.0 +105.0702 367839.0 +106.06546 647312.0 +120.081 385637.0 +121.08883 11501126.0 +122.09673 517871.0 +133.08878 546024.0 +148.11217 23207426.0 +END IONS + +BEGIN IONS +SCANNUMBER=6328 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C18H12N2OCl2 +INCHIKEY=WYEMLYFITZORAB-UHFFFAOYSA-N +INCHI= +SMILES=Clc1ccc(cc1)c1ccccc1N=C(c1cccnc1Cl)O +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={96.04461: 'Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO', 111.99506: 'Theoretical m/z 111.994854, Mass diff 0 (1.84 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN-H]+, Rule of HR True', 114.01087: 'Theoretical m/z 114.010504, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN+H]+, Rule of HR True', 130.00558: 'Theoretical m/z 130.005966, Mass diff 0 (0 ppm), Formula C5H5ClNO', 139.99011: 'Theoretical m/z 139.990316, Mass diff 0 (0 ppm), Formula C6H3ClNO', 216.08105: 'Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N', 228.08148: 'Theoretical m/z 228.081324, Mass diff -0.001 (0 ppm), Formula C17H10N', 230.03716: 'Theoretical m/z 230.036716, Mass diff 0 (1.93 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CO, Annotation [C13H10ClNO-H]+, Rule of HR True', 238.04195: 'Theoretical m/z 238.042352, Mass diff 0 (0 ppm), Formula C15H9ClN', 243.09259: 'Theoretical m/z 243.092223, Mass diff -0.001 (0 ppm), Formula C17H11N2', 253.07672: 'Theoretical m/z 253.076018, Mass diff 0.001 (2.77 ppm), SMILES N=1C=CC=C(C1)C=NC=2C=CC=CC2C=3C=CC=CC3, Annotation [C18H14N2-5H]+, Rule of HR True', 264.05807: 'Theoretical m/z 264.058002, Mass diff -0.001 (0 ppm), Formula C17H11ClN', 271.08762: 'Theoretical m/z 271.086603, Mass diff 0.001 (3.75 ppm), SMILES OC(=NC=1C=CC=CC1C=2C=CC=CC2)C=3C=NC=CC3, Annotation [C18H14N2O-3H]+, Rule of HR True', 279.0686: 'Theoretical m/z 279.068901, Mass diff 0 (0 ppm), Formula C17H12ClN2', 289.05276: 'Theoretical m/z 289.052698, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CC=3C=NC=CC3, Annotation [C18H13ClN2-3H]+, Rule of HR True', 305.04871: 'Theoretical m/z 305.048166, Mass diff -0.001 (0 ppm), Formula C18H10ClN2O', 307.06335: 'Theoretical m/z 307.063282, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=C(O)C=3C=NC=CC3, Annotation [C18H13ClN2O-H]+, Rule of HR True'} +NUM_PEAKS=27 +COMPOUND_NAME=Boscalid +RETENTION_TIME=6.811709 +PRECURSOR_MZ=343.0408 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +96.04461 588528.0 +111.99506 131288.0 +112.03961 562594.0 +114.01087 183518.0 +130.00558 256565.0 +139.99011 1220289.0 +152.06248 66998.0 +216.08105 60699.0 +227.07349 93814.0 +228.08148 96430.0 +229.08876 93365.0 +230.03716 77307.0 +238.04195 58994.0 +242.08464 181011.0 +243.09259 680474.0 +244.09969 317520.0 +253.07672 424600.0 +254.08458 657164.0 +264.05807 118437.0 +270.07944 187992.0 +271.08762 5868577.0 +272.09424 5476461.0 +279.0686 68522.0 +289.05276 1245064.0 +305.04871 107573.0 +306.05643 72921.0 +307.06335 2958245.0 +END IONS + +BEGIN IONS +SCANNUMBER=2756 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C12H16N2O3 +INCHIKEY=AMRQXHFXNZFDCH-VIFPVBQESA-N +INCHI= +SMILES=CCN=C(C(OC(=Nc1ccccc1)O)C)O +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={85.07622: 'Theoretical m/z 85.076573, Mass diff 0 (0 ppm), Formula C4H9N2', 100.07591: 'Theoretical m/z 100.075687, Mass diff 0 (2.23 ppm), SMILES OC(=NCC)CC, Annotation [C5H11NO-H]+, Rule of HR True', 118.08654: 'Theoretical m/z 118.086256, Mass diff 0 (2.41 ppm), SMILES OC(=NCC)C(O)C, Annotation [C5H11NO2+H]+, Rule of HR True', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 138.05496: 'Theoretical m/z 138.05496, Mass diff 0 (0 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2+H]+, Rule of HR True', 144.06567: 'Theoretical m/z 144.066068, Mass diff 0 (0 ppm), Formula C6H10NO3', 164.0705: 'Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES OC(=NC=1C=CC=CC1)OCC, Annotation [C9H11NO2-H]+, Rule of HR True', 192.0659: 'Theoretical m/z 192.066068, Mass diff 0 (0 ppm), Formula C10H10NO3', 237.12401: 'Theoretical m/z 237.123365, Mass diff 0.001 (2.72 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C(O)=NCC)C, Annotation [C12H16N2O3+H]+, Rule of HR True'} +NUM_PEAKS=12 +COMPOUND_NAME=Carbetamide +RETENTION_TIME=3.923062 +PRECURSOR_MZ=237.1238 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +85.07622 86855.0 +100.07591 86451.0 +118.08654 1614784.0 +120.04464 757563.0 +126.01047 99599.0 +138.05496 54640.0 +144.06567 88684.0 +164.0705 45687.0 +192.0659 2143350.0 +237.07993 102575.0 +237.09068 314588.0 +237.12401 187935.0 +END IONS + +BEGIN IONS +SCANNUMBER=6914 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C15H14N3O3Cl2F3 +INCHIKEY=MLKCGVHIFJBRCD-JTQLQIEISA-N +INCHI= +SMILES=CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={87.03558: 'Theoretical m/z 87.035302, Mass diff 0 (3.19 ppm), SMILES FCNC(=N)C, Annotation [C3H7FN2-3H]+, Rule of HR True', 92.03108: 'Theoretical m/z 92.030633, Mass diff 0 (4.85 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True', 140.99028: 'Theoretical m/z 140.990182, Mass diff 0 (0.69 ppm), SMILES FC1=CC=C(C(Cl)=C1)C, Annotation [C7H6ClF-3H]+, Rule of HR True', 168.00159: 'Theoretical m/z 168.002086, Mass diff 0 (0 ppm), Formula C3HF3N3O2', 168.98535: 'Theoretical m/z 168.986102, Mass diff 0 (0 ppm), Formula C3F3N2O3', 169.00954: 'Theoretical m/z 169.010111, Mass diff 0 (0 ppm), Formula C8H3F2O2', 169.99326: 'Theoretical m/z 169.993958, Mass diff 0 (0 ppm), Formula C5H7Cl2FN', 176.0387: 'Theoretical m/z 176.039078, Mass diff 0 (0 ppm), Formula C6H8ClFN3', 176.96758: 'Theoretical m/z 176.967865, Mass diff 0 (0 ppm), Formula C2HClF3N2O2', 183.0123: 'Theoretical m/z 183.011987, Mass diff 0 (1.71 ppm), SMILES FC1=CC(Cl)=CC=C1NN=CC, Annotation [C8H8ClFN2-3H]+, Rule of HR True', 183.99632: 'Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-3H]+, Rule of HR True', 186.01216: 'Theoretical m/z 186.011646, Mass diff 0.001 (2.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-H]+, Rule of HR True', 194.98845: 'Theoretical m/z 194.989207, Mass diff 0 (0 ppm), Formula C6H6Cl2FN2', 195.99637: 'Theoretical m/z 195.997001, Mass diff 0 (0 ppm), Formula C4HF3N3O3', 197.00471: 'Theoretical m/z 197.005025, Mass diff 0 (0 ppm), Formula C9H3F2O3', 201.9623: 'Theoretical m/z 201.962112, Mass diff 0 (0.93 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-5H]+, Rule of HR True', 203.97847: 'Theoretical m/z 203.977762, Mass diff 0.001 (3.47 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-3H]+, Rule of HR True', 204.96245: 'Theoretical m/z 204.962779, Mass diff 0 (0 ppm), Formula C3HClF3N2O3', 206.02895: 'Theoretical m/z 206.029656, Mass diff 0 (0 ppm), Formula C7H7ClF2N3', 207.03662: 'Theoretical m/z 207.036994, Mass diff 0 (0 ppm), Formula C10H5F2N2O', 209.02803: 'Theoretical m/z 209.028179, Mass diff 0 (0 ppm), Formula C10H7ClFN2', 209.99982: 'Theoretical m/z 209.999066, Mass diff 0.001 (3.59 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-4H]+, Rule of HR False', 211.00719: 'Theoretical m/z 211.006891, Mass diff 0 (1.42 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-3H]+, Rule of HR True', 212.01517: 'Theoretical m/z 212.014716, Mass diff 0 (2.14 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-2H]+, Rule of HR False', 213.00288: 'Theoretical m/z 213.003107, Mass diff 0 (0 ppm), Formula C9H4ClF2N2', 214.01096: 'Theoretical m/z 214.011588, Mass diff 0 (0 ppm), Formula C9H3F3NO2', 215.02534: 'Theoretical m/z 215.025681, Mass diff 0 (0 ppm), Formula C11H4FN2O2', 220.9915: 'Theoretical m/z 220.991794, Mass diff 0 (0 ppm), Formula C10H3ClFN2O', 221.97609: 'Theoretical m/z 221.976952, Mass diff 0 (0 ppm), Formula C7H3ClF2NO3', 222.00006: 'Theoretical m/z 221.999071, Mass diff 0.001 (4.45 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-6H]+, Rule of HR False', 223.00748: 'Theoretical m/z 223.006896, Mass diff 0.001 (2.62 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-5H]+, Rule of HR True', 223.9912: 'Theoretical m/z 223.991459, Mass diff 0 (0 ppm), Formula C10H4ClFNO2', 226.03568: 'Theoretical m/z 226.035885, Mass diff 0 (0 ppm), Formula C7H8ClF3N3', 227.98999: 'Theoretical m/z 227.990684, Mass diff 0 (0 ppm), Formula C6H6Cl2F2N3', 228.9734: 'Theoretical m/z 228.973557, Mass diff 0 (0 ppm), Formula C9H4Cl2FN2', 228.99759: 'Theoretical m/z 228.998022, Mass diff 0 (0 ppm), Formula C9H4ClF2N2O', 229.9576: 'Theoretical m/z 229.95703, Mass diff 0.001 (2.48 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-5H]+, Rule of HR True', 230.96507: 'Theoretical m/z 230.964855, Mass diff 0 (0.93 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-4H]+, Rule of HR False', 231.97353: 'Theoretical m/z 231.97268, Mass diff 0.001 (3.66 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-3H]+, Rule of HR True', 232.98094: 'Theoretical m/z 232.980505, Mass diff 0 (1.87 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-2H]+, Rule of HR False', 233.00957: 'Theoretical m/z 233.009336, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2', 233.99303: 'Theoretical m/z 233.993351, Mass diff 0 (0 ppm), Formula C9H4ClF3NO', 236.01566: 'Theoretical m/z 236.015924, Mass diff 0 (0 ppm), Formula C11H4F2NO3', 239.00291: 'Theoretical m/z 239.003501, Mass diff 0 (0 ppm), Formula C7H6ClF2N2O3', 240.99757: 'Theoretical m/z 240.998022, Mass diff 0 (0 ppm), Formula C10H4ClF2N2O', 242.00581: 'Theoretical m/z 242.006334, Mass diff 0 (0 ppm), Formula C7H8Cl2F2N3', 246.98367: 'Theoretical m/z 246.983575, Mass diff 0 (0.38 ppm), SMILES O=CN(N)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H9Cl2FN2O-3H]+, Rule of HR True', 248.98016: 'Theoretical m/z 248.980928, Mass diff 0 (0 ppm), Formula C6H6Cl2F3N2O', 248.9865: 'Theoretical m/z 248.986708, Mass diff 0 (0 ppm), Formula C11H3ClFN2O2', 249.9944: 'Theoretical m/z 249.99502, Mass diff 0 (0 ppm), Formula C8H7Cl2FN3O', 251.02658: 'Theoretical m/z 251.026823, Mass diff 0 (0 ppm), Formula C11H5F2N2O3', 252.03403: 'Theoretical m/z 252.03468, Mass diff 0 (0 ppm), Formula C13H12Cl2N', 256.96869: 'Theoretical m/z 256.969614, Mass diff 0 (0 ppm), Formula C7H5Cl2F2N2O2', 257.95212: 'Theoretical m/z 257.951934, Mass diff 0 (0.72 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C10H8Cl2FNO2-5H]+, Rule of HR True', 258.96021: 'Theoretical m/z 258.959764, Mass diff 0 (1.72 ppm), SMILES O=C(OC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C10H10Cl2FNO2-6H]+, Rule of HR False', 261.00433: 'Theoretical m/z 261.003692, Mass diff 0.001 (2.45 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1F)N(CC)C(F)F, Annotation [C10H10ClF3N2O-5H]+, Rule of HR True', 268.00449: 'Theoretical m/z 268.005585, Mass diff 0.001 (0 ppm), Formula C8H9Cl2FN3O2', 268.99277: 'Theoretical m/z 268.993623, Mass diff 0 (0 ppm), Formula C13H8Cl2FO', 270.00082: 'Theoretical m/z 270.001249, Mass diff 0 (0 ppm), Formula C8H8Cl2F2N3O', 270.98462: 'Theoretical m/z 270.983581, Mass diff 0.001 (3.84 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C11H11Cl2FN2O-5H]+, Rule of HR True', 274.97897: 'Theoretical m/z 274.978484, Mass diff 0 (1.77 ppm), SMILES O=C(OC)C(Cl)CC1=CC(NN)=C(F)C=C1Cl, Annotation [C10H11Cl2FN2O2-5H]+, Rule of HR True', 276.97476: 'Theoretical m/z 276.975842, Mass diff 0.001 (0 ppm), Formula C7H6Cl2F3N2O2', 280.02945: 'Theoretical m/z 280.030195, Mass diff 0.001 (2.66 ppm), SMILES O=C(OCC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C11H12Cl2FNO2+H]+, Rule of HR True', 282.0246: 'Theoretical m/z 282.025258, Mass diff 0 (0 ppm), Formula C14H11Cl2FN', 284.96323: 'Theoretical m/z 284.963386, Mass diff 0 (0 ppm), Formula C11H4Cl2FN2O2', 288.01102: 'Theoretical m/z 288.01012, Mass diff 0.001 (3.12 ppm), SMILES O=C1NC(=NN1C=2C=C(C(Cl)=CC2F)CCCl)C, Annotation [C11H10Cl2FN3O-H]+, Rule of HR True', 290.03122: 'Theoretical m/z 290.030262, Mass diff 0.001 (3.3 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)C, Annotation [C11H9ClF3N3O-H]+, Rule of HR True', 298.97946: 'Theoretical m/z 298.978484, Mass diff 0.001 (3.26 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C12H11Cl2FN2O2-5H]+, Rule of HR True', 302.03137: 'Theoretical m/z 302.030237, Mass diff 0.001 (3.75 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-3H]+, Rule of HR True', 303.0383: 'Theoretical m/z 303.038062, Mass diff 0 (0.79 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-2H]+, Rule of HR False', 316.00662: 'Theoretical m/z 316.006728, Mass diff 0 (0 ppm), Formula C9H10Cl2F2N3O3', 318.00153: 'Theoretical m/z 318.000696, Mass diff 0.001 (2.62 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(=C2)CCCl, Annotation [C12H11Cl2F2N3O-3H]+, Rule of HR True', 320.04153: 'Theoretical m/z 320.042051, Mass diff 0 (0 ppm), Formula C14H14Cl2F2NO', 338.00775: 'Theoretical m/z 338.006916, Mass diff 0.001 (2.47 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CCCl, Annotation [C12H10Cl2F3N3O-H]+, Rule of HR True', 345.99677: 'Theoretical m/z 345.99563, Mass diff 0.001 (3.3 ppm), SMILES O=CC(Cl)CC1=CC(=CC=C1Cl)N2N=C(N(C2=O)C(F)F)C, Annotation [C13H11Cl2F2N3O2-3H]+, Rule of HR True'} +NUM_PEAKS=75 +COMPOUND_NAME=Carfentrazone ethyl +RETENTION_TIME=6.898515 +PRECURSOR_MZ=412.045 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +87.03558 102938.0 +92.03108 108928.0 +140.99028 93612.0 +168.00159 290200.0 +168.98535 256214.0 +169.00954 280404.0 +169.99326 139258.0 +176.0387 59605.0 +176.96758 2472383.0 +183.0123 267100.0 +183.99632 81664.0 +186.01216 91455.0 +194.98845 136592.0 +195.99637 326492.0 +197.00471 52605.0 +201.9623 154634.0 +203.97847 447264.0 +204.96245 1832179.0 +206.02895 92544.0 +207.03662 171674.0 +209.02803 384802.0 +209.99982 113563.0 +211.00719 472507.0 +212.01517 66934.0 +213.00288 312895.0 +214.01096 51013.0 +215.02534 55407.0 +220.9915 95557.0 +221.97609 58129.0 +222.00006 181469.0 +223.00748 74723.0 +223.9912 1241221.0 +226.03568 99992.0 +227.98999 56867.0 +228.9734 154659.0 +228.99759 849754.0 +229.9576 291454.0 +230.96507 364210.0 +231.97353 309882.0 +232.98094 634253.0 +233.00957 190835.0 +233.99303 64478.0 +236.01566 50291.0 +239.00291 79639.0 +240.99757 4112806.0 +242.00581 1279056.0 +246.98367 100821.0 +248.98016 83634.0 +248.9865 48588.0 +249.9944 112801.0 +251.02658 84213.0 +252.03403 720952.0 +256.96869 464576.0 +257.95212 120792.0 +258.96021 600062.0 +261.00433 486923.0 +268.00449 56951.0 +268.99277 70677.0 +270.00082 107703.0 +270.98462 439596.0 +274.97897 367619.0 +276.97476 4577284.0 +280.02945 127558.0 +282.0246 396042.0 +284.96323 117220.0 +288.01102 1894072.0 +290.03122 319337.0 +298.97946 85527.0 +302.03137 2921622.0 +303.0383 181158.0 +316.00662 372285.0 +318.00153 484008.0 +320.04153 58056.0 +338.00775 410316.0 +345.99677 2618042.0 +END IONS + +BEGIN IONS +SCANNUMBER=5260 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C18H14N5O2BrCl2 +INCHIKEY=PSOVNZZNOMJUBI-UHFFFAOYSA-N +INCHI= +SMILES=CN=C(c1cc(C)cc(c1N=C(c1cc(nn1c1ncccc1Cl)Br)O)Cl)O +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={283.92297: 'Theoretical m/z 283.922088, Mass diff 0.001 (3.11 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(=N)O, Annotation [C9H9BrClN3O-5H]+, Rule of HR True', 450.93774: 'Theoretical m/z 450.935882, Mass diff 0.002 (4.12 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(O)=NC2=C(Cl)C=C(C=C2C(=N)O)C, Annotation [C17H15BrCl2N4O2-5H]+, Rule of HR True', 463.96796: 'Theoretical m/z 463.967487, Mass diff 0 (1.02 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=CC2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O-H]+, Rule of HR True', 481.97949: 'Theoretical m/z 481.978071, Mass diff 0.001 (2.94 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=C(O)C2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O2+H]+, Rule of HR True'} +NUM_PEAKS=4 +COMPOUND_NAME=Chlorantraniliprole +RETENTION_TIME=6.589343 +PRECURSOR_MZ=481.9785 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +283.92297 5735542.0 +450.93774 4907420.0 +463.96796 71876.0 +481.97949 1501231.0 +END IONS + +BEGIN IONS +SCANNUMBER=9818 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C14H8N4Cl2 +INCHIKEY=UXADOQPNKNTIHB-UHFFFAOYSA-N +INCHI= +SMILES=Clc1ccccc1c1nnc(nn1)c1ccccc1Cl +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={92.0498: 'Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N', 102.03414: 'Theoretical m/z 102.033822, Mass diff 0 (3.11 ppm), SMILES N=CC=1C=CC=CC1, Annotation [C7H7N-3H]+, Rule of HR True', 130.04021: 'Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES N=NC(=N)C=1C=CC=CC1, Annotation [C7H7N3-3H]+, Rule of HR True', 138.01057: 'Theoretical m/z 138.010502, Mass diff 0 (0.5 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True'} +NUM_PEAKS=5 +COMPOUND_NAME=Clofentezine +RETENTION_TIME=7.397017 +PRECURSOR_MZ=303.0207 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +92.0498 44376.0 +102.03414 382179.0 +120.04463 495630.0 +130.04021 2783936.0 +138.01057 2494447.0 +END IONS + +BEGIN IONS +SCANNUMBER=5584 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C14H15N3 +INCHIKEY=HAORKNGNJCEJBX-UHFFFAOYSA-N +INCHI= +SMILES=Cc1nc(Nc2ccccc2)nc(c1)C1CC1 +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={89.03882: 'Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5', 91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 92.06236: 'Theoretical m/z 92.062054, Mass diff 0 (3.33 ppm), SMILES C(=CC1CC1)CC, Annotation [C7H12-4H]+, Rule of HR False', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 94.06544: 'Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True', 104.04984: 'Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-3H]+, Rule of HR True', 105.04505: 'Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True', 106.06546: 'Theoretical m/z 106.065126, Mass diff 0 (3.15 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-3H]+, Rule of HR True', 107.07314: 'Theoretical m/z 107.072951, Mass diff 0 (1.77 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-2H]+, Rule of HR False', 108.08108: 'Theoretical m/z 108.080776, Mass diff 0 (2.81 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-H]+, Rule of HR True', 109.0761: 'Theoretical m/z 109.076025, Mass diff 0 (0.69 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2+H]+, Rule of HR True', 115.0543: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.0497: 'Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N', 117.0574: 'Theoretical m/z 117.057299, Mass diff 0 (0.87 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-6H]+, Rule of HR False', 118.05279: 'Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-2H]+, Rule of HR False', 118.06519: 'Theoretical m/z 118.065124, Mass diff 0 (0.56 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-5H]+, Rule of HR True', 119.06059: 'Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-H]+, Rule of HR True', 123.09197: 'Theoretical m/z 123.091673, Mass diff 0 (2.41 ppm), SMILES N=1C=NC(=CC1C)CC, Annotation [C7H10N2+H]+, Rule of HR True', 130.06528: 'Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N', 131.06062: 'Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True', 133.07642: 'Theoretical m/z 133.076023, Mass diff 0 (2.99 ppm), SMILES N=1C=NC(=CC1C)C2CC2, Annotation [C8H10N2-H]+, Rule of HR True', 142.06525: 'Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N', 143.06068: 'Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True', 143.07307: 'Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N', 144.05594: 'Theoretical m/z 144.055627, Mass diff 0 (2.17 ppm), SMILES N=C(N=C)NC=1C=CC=CC1, Annotation [C8H9N3-3H]+, Rule of HR True', 144.08099: 'Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N', 145.07616: 'Theoretical m/z 145.076023, Mass diff 0 (0.95 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-H]+, Rule of HR True', 156.06825: 'Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False', 157.0762: 'Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True', 158.0838: 'Theoretical m/z 158.083843, Mass diff 0 (0.27 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-4H]+, Rule of HR False', 159.09198: 'Theoretical m/z 159.091668, Mass diff 0 (1.96 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-3H]+, Rule of HR True', 165.06998: 'Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9', 167.06058: 'Theoretical m/z 167.060368, Mass diff 0 (1.27 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)CC, Annotation [C11H14N2-7H]+, Rule of HR True', 168.06824: 'Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False', 168.08109: 'Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N', 169.07619: 'Theoretical m/z 169.076018, Mass diff 0 (1.01 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-5H]+, Rule of HR True', 171.09184: 'Theoretical m/z 171.091668, Mass diff 0 (1 ppm), SMILES N(=CNC=1C=CC=CC1)CC2CC2, Annotation [C11H14N2-3H]+, Rule of HR True', 181.07629: 'Theoretical m/z 181.076024, Mass diff 0 (1.47 ppm), SMILES N(=CNC=1C=CC=CC1)C(=CCC)C, Annotation [C12H16N2-7H]+, Rule of HR True', 182.08427: 'Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-4H]+, Rule of HR False', 182.09682: 'Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N', 183.09206: 'Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-3H]+, Rule of HR True', 184.08746: 'Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True', 185.10789: 'Theoretical m/z 185.107319, Mass diff 0.001 (3.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-H]+, Rule of HR True', 193.07642: 'Theoretical m/z 193.076573, Mass diff 0 (0 ppm), Formula C13H9N2', 196.08698: 'Theoretical m/z 196.086923, Mass diff 0 (0.29 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-3H]+, Rule of HR True', 198.10313: 'Theoretical m/z 198.102573, Mass diff 0.001 (2.81 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-H]+, Rule of HR True', 207.0918: 'Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2', 209.10754: 'Theoretical m/z 209.107873, Mass diff 0 (0 ppm), Formula C14H13N2', 210.10275: 'Theoretical m/z 210.102573, Mass diff 0 (0.84 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C3CC3, Annotation [C13H13N3-H]+, Rule of HR True', 224.1181: 'Theoretical m/z 224.118772, Mass diff 0 (0 ppm), Formula C14H14N3', 226.13422: 'Theoretical m/z 226.133879, Mass diff 0 (1.51 ppm), SMILES N=1C(=NC(=CC1C)C2CC2)NC=3C=CC=CC3, Annotation [C14H15N3+H]+, Rule of HR True'} +NUM_PEAKS=68 +COMPOUND_NAME=Cyprodinil +RETENTION_TIME=6.669806 +PRECURSOR_MZ=226.1346 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +89.03882 250501.0 +91.05441 2917894.0 +92.0498 1832571.0 +92.06236 327913.0 +93.0575 7935048.0 +94.06544 551055.0 +95.04928 1106686.0 +104.04984 578815.0 +105.04505 751939.0 +106.06546 3348979.0 +107.07314 366893.0 +108.06842 996581.0 +108.08108 5293585.0 +109.0761 435067.0 +110.06014 373109.0 +115.0543 340655.0 +116.0497 1136768.0 +117.0574 936588.0 +118.05279 3491518.0 +118.06519 1243941.0 +119.06059 3591314.0 +123.09197 364628.0 +124.07606 563904.0 +130.06528 192669.0 +131.06062 1377516.0 +132.06825 1932161.0 +133.07642 3211678.0 +134.06033 753709.0 +142.06525 584454.0 +143.06068 1778669.0 +143.07307 279220.0 +144.05594 191195.0 +144.08099 2104332.0 +145.07616 882365.0 +149.07127 251299.0 +156.06825 169085.0 +157.0762 329957.0 +158.0838 181590.0 +159.09198 963940.0 +165.06998 303199.0 +167.06058 287846.0 +167.07332 1087973.0 +168.06824 523675.0 +168.08109 896186.0 +169.07619 575896.0 +170.0843 204211.0 +171.09184 238779.0 +181.07629 410526.0 +182.08427 540213.0 +182.09682 243307.0 +183.07944 619682.0 +183.09206 583441.0 +184.08746 1461784.0 +185.10789 904319.0 +191.07323 180652.0 +193.07642 1237200.0 +194.08405 2240403.0 +196.08698 270421.0 +197.09528 430359.0 +198.10313 664506.0 +199.11044 212040.0 +207.0918 1191559.0 +208.10004 666594.0 +209.10754 1644491.0 +210.10275 4134248.0 +211.11086 699261.0 +224.1181 912227.0 +226.13422 16374867.0 +END IONS + +BEGIN IONS +SCANNUMBER=614 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C6H10N6 +INCHIKEY=LVQDKIWDGQRHTE-UHFFFAOYSA-N +INCHI= +SMILES=N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1 +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={85.05116: 'Theoretical m/z 85.050869, Mass diff 0 (3.43 ppm), SMILES N=CNC(=N)N, Annotation [C2H6N4-H]+, Rule of HR True', 108.05576: 'Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True', 110.0462: 'Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True', 125.08251: 'Theoretical m/z 125.082172, Mass diff 0 (2.7 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True', 127.07288: 'Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True', 139.07271: 'Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True', 150.0777: 'Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True', 151.07292: 'Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True', 167.10403: 'Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True'} +NUM_PEAKS=9 +COMPOUND_NAME=Cyromazine_1 +RETENTION_TIME=0.7250975 +PRECURSOR_MZ=167.1043 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +85.05116 569181.0 +108.05576 364390.0 +110.0462 49797.0 +125.08251 178192.0 +127.07288 24861.0 +139.07271 33973.0 +150.0777 7345.0 +151.07292 35146.0 +167.10403 54669.0 +END IONS + +BEGIN IONS +SCANNUMBER=946 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C6H10N6 +INCHIKEY=LVQDKIWDGQRHTE-UHFFFAOYSA-N +INCHI= +SMILES=N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1 +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={108.05576: 'Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True', 110.0462: 'Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True', 112.06189: 'Theoretical m/z 112.061771, Mass diff 0 (1.06 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-H]+, Rule of HR True', 125.08213: 'Theoretical m/z 125.082172, Mass diff 0 (0.34 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True', 127.07288: 'Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True', 139.07271: 'Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True', 150.0777: 'Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True', 151.07292: 'Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True', 167.10403: 'Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True'} +NUM_PEAKS=12 +COMPOUND_NAME=Cyromazine_2 +RETENTION_TIME=1.057777 +PRECURSOR_MZ=167.1043 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +85.05095 323769.0 +100.08693 5287.0 +108.05576 223896.0 +110.0462 30873.0 +112.06189 4105.0 +125.08213 95867.0 +127.07288 11228.0 +139.07271 22781.0 +150.0777 3986.0 +151.07292 16833.0 +155.01868 3272.0 +167.10403 33800.0 +END IONS + +BEGIN IONS +SCANNUMBER=7508 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C19H22N2O3 +INCHIKEY=WXUZAHCNPWONDH-UHFFFAOYSA-N +INCHI= +SMILES=CON=C(c1ccccc1COc1cc(C)ccc1C)C(=NC)O +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 91.05465: 'Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 106.06546: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 116.0497: 'Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N', 117.0574: 'Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N', 118.06553: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 121.06523: 'Theoretical m/z 121.064792, Mass diff 0 (3.62 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-H]+, Rule of HR True', 121.08883: 'Theoretical m/z 121.089149, Mass diff 0 (0 ppm), Formula C8H11N', 134.06033: 'Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True', 135.08092: 'Theoretical m/z 135.080448, Mass diff 0 (3.5 ppm), SMILES O(C1=CC(=CC=C1C)C)C, Annotation [C9H12O-H]+, Rule of HR True', 148.07639: 'Theoretical m/z 148.075687, Mass diff 0.001 (4.75 ppm), SMILES OC(=NC)CC=1C=CC=CC1, Annotation [C9H11NO-H]+, Rule of HR True', 148.11266: 'Theoretical m/z 148.112074, Mass diff 0.001 (3.96 ppm), SMILES N(=CCC=1C=CC=CC1C)C, Annotation [C10H13N+H]+, Rule of HR True', 178.0778: 'Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10', 180.08119: 'Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N', 193.10162: 'Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13', 194.09711: 'Theoretical m/z 194.096974, Mass diff -0.001 (0 ppm), Formula C14H12N', 195.10469: 'Theoretical m/z 195.104799, Mass diff 0 (0 ppm), Formula C14H13N', 221.09647: 'Theoretical m/z 221.09664, Mass diff 0 (0 ppm), Formula C16H13O', 222.09152: 'Theoretical m/z 222.091889, Mass diff 0 (0 ppm), Formula C15H12NO'} +NUM_PEAKS=25 +COMPOUND_NAME=Dimoxystrobin +RETENTION_TIME=7.042906 +PRECURSOR_MZ=327.1716 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +89.03882 267042.0 +91.05465 1177860.0 +92.05786 587003.0 +106.06546 63219.0 +116.0497 4287725.0 +117.0574 207058.0 +118.06553 62777.0 +121.06523 72575.0 +121.08883 992075.0 +122.09238 613096.0 +134.06033 559976.0 +135.08092 79495.0 +148.07639 58182.0 +148.11266 1671042.0 +149.10986 53924.0 +149.11572 1649040.0 +178.0778 129475.0 +180.08119 207313.0 +193.10162 104706.0 +194.09711 110382.0 +195.10469 223024.0 +221.09647 105352.0 +222.09152 46935.0 +222.10396 66419.0 +223.09956 719508.0 +END IONS + +BEGIN IONS +SCANNUMBER=11226 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C20H22N2O +INCHIKEY=DMYHGDXADUDKCQ-UHFFFAOYSA-N +INCHI= +SMILES=CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 103.05439: 'Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True', 104.04984: 'Theoretical m/z 104.049472, Mass diff 0 (3.53 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True', 105.0702: 'Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True', 117.06997: 'Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True', 119.0857: 'Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True', 121.10135: 'Theoretical m/z 121.101179, Mass diff 0 (1.41 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12+H]+, Rule of HR True', 130.02905: 'Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES OCC=1C=CC=CC1N=C, Annotation [C8H9NO-5H]+, Rule of HR True', 131.08598: 'Theoretical m/z 131.085519, Mass diff 0 (3.52 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True', 133.10155: 'Theoretical m/z 133.101169, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-H]+, Rule of HR True', 145.10149: 'Theoretical m/z 145.101175, Mass diff 0 (2.17 ppm), SMILES C=1C=C(C=CC1CC)C(C)C, Annotation [C11H16-3H]+, Rule of HR True', 146.10915: 'Theoretical m/z 146.109, Mass diff 0 (1.03 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-2H]+, Rule of HR False', 147.05551: 'Theoretical m/z 147.055296, Mass diff 0 (1.46 ppm), SMILES OC1=NC=NC=2C=CC=CC12, Annotation [C8H6N2O+H]+, Rule of HR True', 161.13255: 'Theoretical m/z 161.13248, Mass diff 0 (0.43 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True'} +NUM_PEAKS=14 +COMPOUND_NAME=Fenazaquin +RETENTION_TIME=7.977267 +PRECURSOR_MZ=307.1813 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +91.05441 199112.0 +103.05439 73599.0 +104.04984 64148.0 +105.0702 917430.0 +117.06997 181158.0 +119.0857 712865.0 +121.10135 76811.0 +130.02905 143777.0 +131.08598 2116571.0 +133.10155 485868.0 +145.10149 85536.0 +146.10915 4833104.0 +147.05551 4215618.0 +161.13255 3701806.0 +END IONS + +BEGIN IONS +SCANNUMBER=5614 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C14H17NO2Cl2 +INCHIKEY=VDLGAVXLJYLFDH-UHFFFAOYSA-N +INCHI= +SMILES=OC(=Nc1ccc(c(c1Cl)Cl)O)C1(C)CCCCC1 +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={95.01299: 'Theoretical m/z 95.013304, Mass diff 0 (0 ppm), Formula C5H3O2', 97.10134: 'Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True', 142.00574: 'Theoretical m/z 142.00542, Mass diff 0 (2.25 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO-H]+, Rule of HR True', 143.0134: 'Theoretical m/z 143.013245, Mass diff 0 (1.08 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO]+, Rule of HR False', 177.98218: 'Theoretical m/z 177.982099, Mass diff 0 (0.45 ppm), SMILES ClC1=C(Cl)C(N)=CC=C1O, Annotation [C6H5Cl2NO+H]+, Rule of HR True', 302.0708: 'Theoretical m/z 302.070906, Mass diff 0 (0.35 ppm), SMILES ClC1=C(Cl)C(N=C(O)C2(C)CCCCC2)=CC=C1O, Annotation [C14H17Cl2NO2+H]+, Rule of HR True'} +NUM_PEAKS=6 +COMPOUND_NAME=Fenhexamid +RETENTION_TIME=6.679342 +PRECURSOR_MZ=302.0717 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +95.01299 111399.0 +97.10134 4001007.0 +142.00574 470488.0 +143.0134 1124724.0 +177.98218 162637.0 +302.0708 49250.0 +END IONS + +BEGIN IONS +SCANNUMBER=10879 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C24H27N3O4 +INCHIKEY=YYJNOYZRYGDPNH-UHFFFAOYSA-N +INCHI= +SMILES=Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={91.04206: 'Theoretical m/z 91.042199, Mass diff 0 (0 ppm), Formula C6H5N', 91.05465: 'Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 92.0498: 'Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N', 93.05774: 'Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N', 94.04169: 'Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False', 95.04953: 'Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 95.06073: 'Theoretical m/z 95.060375, Mass diff 0 (3.74 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2-H]+, Rule of HR True', 96.06861: 'Theoretical m/z 96.0682, Mass diff 0 (4.27 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2]+, Rule of HR False', 104.04984: 'Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N', 106.06546: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 107.02439: 'Theoretical m/z 107.024538, Mass diff 0 (0 ppm), Formula C5H3N2O', 107.04966: 'Theoretical m/z 107.049139, Mass diff 0.001 (4.87 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O+H]+, Rule of HR True', 109.04004: 'Theoretical m/z 109.039636, Mass diff 0 (3.71 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-3H]+, Rule of HR True', 110.0716: 'Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CCC(=NNC)C, Annotation [C5H11N3-3H]+, Rule of HR True', 111.05566: 'Theoretical m/z 111.055286, Mass diff 0 (3.37 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-H]+, Rule of HR True', 113.07121: 'Theoretical m/z 113.070936, Mass diff 0 (2.42 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O+H]+, Rule of HR True', 117.05774: 'Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N', 118.06553: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 121.07632: 'Theoretical m/z 121.076573, Mass diff 0 (0 ppm), Formula C7H9N2', 122.07175: 'Theoretical m/z 122.07127, Mass diff 0 (3.94 ppm), SMILES N=CC1=CN(N=C1C)C, Annotation [C6H9N3-H]+, Rule of HR True', 123.05569: 'Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=C(C(=NN1C)C)C, Annotation [C6H10N2O-3H]+, Rule of HR True', 124.05084: 'Theoretical m/z 124.050536, Mass diff 0 (2.45 ppm), SMILES ON=CCC(=NNC)C, Annotation [C5H11N3O-5H]+, Rule of HR True', 129.05762: 'Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N', 130.06567: 'Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N', 131.06102: 'Theoretical m/z 131.060923, Mass diff -0.001 (0 ppm), Formula C8H7N2', 131.07352: 'Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N', 132.04504: 'Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OCC=1C=CC=CC1)=C, Annotation [C8H9NO-3H]+, Rule of HR True', 135.04469: 'Theoretical m/z 135.044056, Mass diff 0.001 (4.7 ppm), SMILES O=C(O)C1=CC=C(C=C1)C, Annotation [C8H8O2-H]+, Rule of HR True', 136.05099: 'Theoretical m/z 136.050531, Mass diff 0 (3.38 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-3H]+, Rule of HR True', 138.06671: 'Theoretical m/z 138.066181, Mass diff 0.001 (3.83 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-H]+, Rule of HR True', 139.0507: 'Theoretical m/z 139.050752, Mass diff 0 (0 ppm), Formula C6H7N2O2', 141.05769: 'Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N', 142.0657: 'Theoretical m/z 142.065674, Mass diff -0.001 (0 ppm), Formula C10H8N', 143.06068: 'Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2', 143.07355: 'Theoretical m/z 143.073499, Mass diff -0.001 (0 ppm), Formula C10H9N', 144.0448: 'Theoretical m/z 144.044387, Mass diff 0 (2.87 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-5H]+, Rule of HR True', 144.06847: 'Theoretical m/z 144.068748, Mass diff 0 (0 ppm), Formula C9H8N2', 144.08099: 'Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N', 145.0527: 'Theoretical m/z 145.052212, Mass diff 0 (3.36 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-4H]+, Rule of HR False', 145.06537: 'Theoretical m/z 145.064798, Mass diff 0.001 (3.94 ppm), SMILES O(C=CCC)C=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True', 145.07661: 'Theoretical m/z 145.076573, Mass diff -0.001 (0 ppm), Formula C9H9N2', 146.06033: 'Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-3H]+, Rule of HR True', 146.08401: 'Theoretical m/z 146.084398, Mass diff 0 (0 ppm), Formula C9H10N2', 155.04976: 'Theoretical m/z 155.04969, Mass diff -0.001 (0 ppm), Formula C11H7O', 155.06065: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 156.06877: 'Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2', 157.0614: 'Theoretical m/z 157.061317, Mass diff -0.001 (0 ppm), Formula C6H9N2O3', 157.0762: 'Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2', 158.06033: 'Theoretical m/z 158.060037, Mass diff 0 (1.85 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-3H]+, Rule of HR True', 158.08434: 'Theoretical m/z 158.084398, Mass diff 0 (0 ppm), Formula C10H10N2', 159.06828: 'Theoretical m/z 159.067862, Mass diff 0 (2.63 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-2H]+, Rule of HR False', 159.09198: 'Theoretical m/z 159.092223, Mass diff 0 (0 ppm), Formula C10H11N2', 160.07613: 'Theoretical m/z 160.075687, Mass diff 0 (2.77 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-H]+, Rule of HR True', 169.07677: 'Theoretical m/z 169.076573, Mass diff -0.001 (0 ppm), Formula C11H9N2', 170.06049: 'Theoretical m/z 170.060042, Mass diff 0 (2.63 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-5H]+, Rule of HR True', 171.05582: 'Theoretical m/z 171.055292, Mass diff 0.001 (3.09 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-3H]+, Rule of HR True', 171.09184: 'Theoretical m/z 171.092223, Mass diff 0 (0 ppm), Formula C11H11N2', 172.07626: 'Theoretical m/z 172.075693, Mass diff 0.001 (3.3 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-3H]+, Rule of HR True', 172.08717: 'Theoretical m/z 172.087472, Mass diff 0 (0 ppm), Formula C10H10N3', 173.07166: 'Theoretical m/z 173.070942, Mass diff 0.001 (4.15 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-H]+, Rule of HR True', 174.07939: 'Theoretical m/z 174.078767, Mass diff 0.001 (3.58 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O]+, Rule of HR False', 174.10281: 'Theoretical m/z 174.103122, Mass diff 0 (0 ppm), Formula C10H12N3', 183.0555: 'Theoretical m/z 183.055282, Mass diff 0 (1.19 ppm), SMILES N=CC(=COC=1C=CC=CC1)C(=N)C, Annotation [C11H12N2O-5H]+, Rule of HR True', 185.0714: 'Theoretical m/z 185.070932, Mass diff 0 (2.53 ppm), SMILES N=1NC(OC=2C=CC=CC2)=C(C1C)C, Annotation [C11H12N2O-3H]+, Rule of HR True', 186.05576: 'Theoretical m/z 186.054961, Mass diff 0.001 (4.29 ppm), SMILES ON=CC(=COC=1C=CC=CC1)CC, Annotation [C11H13NO2-5H]+, Rule of HR True', 186.10275: 'Theoretical m/z 186.103122, Mass diff 0 (0 ppm), Formula C11H12N3', 187.08711: 'Theoretical m/z 187.086582, Mass diff 0.001 (2.82 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O-H]+, Rule of HR True', 188.08208: 'Theoretical m/z 188.081842, Mass diff 0 (1.27 ppm), SMILES N=CC=C(OC=1C=CC=CC1)N(N)C, Annotation [C10H13N3O-3H]+, Rule of HR True', 188.09454: 'Theoretical m/z 188.094407, Mass diff 0 (0.71 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O]+, Rule of HR False', 189.10245: 'Theoretical m/z 189.102232, Mass diff 0 (1.15 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O+H]+, Rule of HR True', 197.0715: 'Theoretical m/z 197.071488, Mass diff -0.001 (0 ppm), Formula C12H9N2O', 199.08707: 'Theoretical m/z 199.086593, Mass diff 0 (2.4 ppm), SMILES N=CC(=C(OC=1C=CC=CC1)NC)CC, Annotation [C12H16N2O-5H]+, Rule of HR True', 200.08215: 'Theoretical m/z 200.081836, Mass diff 0 (1.57 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O-H]+, Rule of HR True', 201.10309: 'Theoretical m/z 201.102237, Mass diff 0.001 (4.24 ppm), SMILES N1=C(C(=C(OC=2C=CC=CC2)N1C)C)C, Annotation [C12H14N2O-H]+, Rule of HR True', 202.09793: 'Theoretical m/z 202.097486, Mass diff 0 (2.19 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O+H]+, Rule of HR True', 214.09836: 'Theoretical m/z 214.097492, Mass diff 0.001 (4.05 ppm), SMILES N=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O-H]+, Rule of HR True', 230.09335: 'Theoretical m/z 230.092395, Mass diff 0.001 (4.15 ppm), SMILES ON=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O2-H]+, Rule of HR True', 366.14682: 'Theoretical m/z 366.145381, Mass diff -0.002 (0 ppm), Formula C20H20N3O4'} +NUM_PEAKS=90 +COMPOUND_NAME=Fenpyroximate +RETENTION_TIME=7.825895 +PRECURSOR_MZ=422.2081 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +91.04206 117996.0 +91.05465 106024.0 +92.0498 87696.0 +93.05774 260654.0 +94.04169 108699.0 +95.04953 62385.0 +95.06073 350683.0 +96.06861 923552.0 +104.04984 232471.0 +106.06546 218843.0 +107.02439 77423.0 +107.04966 430579.0 +109.04004 148437.0 +110.0716 266167.0 +111.05566 267693.0 +112.06348 143921.0 +113.07121 165810.0 +117.05774 475621.0 +118.06553 207059.0 +121.0638 98676.0 +121.07632 211577.0 +122.07175 1015735.0 +123.05569 588803.0 +124.05084 136544.0 +129.05762 234973.0 +130.06567 646047.0 +131.06102 64470.0 +131.07352 162979.0 +132.04504 124496.0 +132.06866 204911.0 +135.04469 1656891.0 +136.05099 82782.0 +137.05911 95506.0 +138.06671 5569473.0 +139.0507 103856.0 +141.05769 86459.0 +142.05298 63910.0 +142.0657 196862.0 +143.06068 233150.0 +143.07355 214610.0 +144.0448 925002.0 +144.06847 64229.0 +144.08099 258802.0 +145.0527 116335.0 +145.06537 86828.0 +145.07661 796518.0 +146.06033 143788.0 +146.08401 227348.0 +155.04976 327910.0 +155.06065 279544.0 +156.06877 75745.0 +157.05295 67758.0 +157.0614 631707.0 +157.0762 440265.0 +158.06033 63862.0 +158.08434 1135306.0 +159.06828 1092296.0 +159.09198 191557.0 +160.07613 68662.0 +169.07677 248853.0 +170.06049 475510.0 +170.0843 65958.0 +171.05582 124587.0 +171.09184 186652.0 +172.07626 63322.0 +172.08717 90299.0 +173.07166 613565.0 +174.07939 186701.0 +174.10281 124566.0 +183.0555 60224.0 +185.0714 282332.0 +186.05576 83272.0 +186.10275 837404.0 +187.08711 307005.0 +187.11115 179545.0 +188.08208 68182.0 +188.09454 56664.0 +189.10245 172485.0 +197.0715 161124.0 +198.07919 265419.0 +199.07426 148687.0 +199.08707 368116.0 +200.08215 638373.0 +201.10309 239504.0 +202.09793 790032.0 +214.09836 4878472.0 +215.10576 1548726.0 +230.09335 285190.0 +231.10078 772223.0 +366.14682 271014.0 +END IONS + +BEGIN IONS +SCANNUMBER=1609 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C9H6N3OF3 +INCHIKEY=RLQJEEJISHYWON-UHFFFAOYSA-N +INCHI= +SMILES=N#CCN=C(c1cnccc1C(F)(F)F)O +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={98.04052: 'Theoretical m/z 98.040602, Mass diff 0 (0 ppm), Formula C5H5FN', 101.01998: 'Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2', 126.03515: 'Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO', 128.0309: 'Theoretical m/z 128.030628, Mass diff 0 (2.13 ppm), SMILES FC(F)C=1C=CN=CC1, Annotation [C6H5F2N-H]+, Rule of HR True', 135.03584: 'Theoretical m/z 135.035851, Mass diff -0.001 (0 ppm), Formula C7H4FN2', 140.03102: 'Theoretical m/z 140.030633, Mass diff 0 (2.76 ppm), SMILES FC(F)C=1C=CN=CC1C, Annotation [C7H7F2N-3H]+, Rule of HR True', 144.02579: 'Theoretical m/z 144.026095, Mass diff 0 (0 ppm), Formula C6H4F2NO', 146.02148: 'Theoretical m/z 146.021213, Mass diff 0 (1.83 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N-H]+, Rule of HR True', 148.03722: 'Theoretical m/z 148.036863, Mass diff 0 (2.41 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N+H]+, Rule of HR True', 153.04604: 'Theoretical m/z 153.046416, Mass diff 0 (0 ppm), Formula C7H6FN2O', 155.04199: 'Theoretical m/z 155.041538, Mass diff 0 (2.92 ppm), SMILES FC(F)C=1C=CN=CC1C=N, Annotation [C7H6F2N2-H]+, Rule of HR True', 156.02586: 'Theoretical m/z 156.025552, Mass diff 0 (1.97 ppm), SMILES FC(F)C=1C=CN=CC1CO, Annotation [C7H7F2NO-3H]+, Rule of HR True', 164.03217: 'Theoretical m/z 164.032323, Mass diff 0 (0 ppm), Formula C6H5F3NO', 174.01654: 'Theoretical m/z 174.016673, Mass diff 0 (0 ppm), Formula C7H3F3NO', 175.0481: 'Theoretical m/z 175.047758, Mass diff 0 (1.95 ppm), SMILES FC(F)(F)C=1C=CN=CC1C=N, Annotation [C7H5F3N2+H]+, Rule of HR True', 176.0318: 'Theoretical m/z 176.031772, Mass diff 0 (0.16 ppm), SMILES FC(F)(F)C=1C=CN=CC1CO, Annotation [C7H6F3NO-H]+, Rule of HR True', 183.0369: 'Theoretical m/z 183.036447, Mass diff 0 (2.48 ppm), SMILES FC(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H8F2N2O-3H]+, Rule of HR True', 203.04269: 'Theoretical m/z 203.042667, Mass diff 0 (0.11 ppm), SMILES FC(F)(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H7F3N2O-H]+, Rule of HR True'} +NUM_PEAKS=22 +COMPOUND_NAME=Flonicamid +RETENTION_TIME=1.603478 +PRECURSOR_MZ=230.054 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +98.04052 1513015.0 +101.01998 130358.0 +126.03515 270418.0 +128.0309 1130827.0 +129.03873 894240.0 +134.04785 187862.0 +135.03584 106359.0 +136.04333 85854.0 +140.03102 72212.0 +144.02579 576288.0 +146.02148 1739781.0 +147.02966 723489.0 +148.03722 5717933.0 +153.04604 178370.0 +155.04199 750642.0 +156.02586 62411.0 +164.03217 431199.0 +174.01654 1374723.0 +175.0481 152887.0 +176.0318 1685318.0 +183.0369 1014810.0 +203.04269 761411.0 +END IONS + +BEGIN IONS +SCANNUMBER=7721 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C21H16N4O5ClF +INCHIKEY=UFEODZBUAFNAEU-UHFFFAOYSA-N +INCHI= +SMILES=CON=C(c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)C1=NOCCO1 +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={90.03426: 'Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N', 93.0339: 'Theoretical m/z 93.033489, Mass diff 0 (4.42 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True', 95.04953: 'Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 104.04984: 'Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N', 105.04505: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 106.02911: 'Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO', 111.04436: 'Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2', 118.05279: 'Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2', 119.03689: 'Theoretical m/z 119.036566, Mass diff 0 (2.72 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-2H]+, Rule of HR False', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 122.04026: 'Theoretical m/z 122.040602, Mass diff 0 (0 ppm), Formula C7H5FN', 129.01041: 'Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC=1C=CC=CC1O, Annotation [C6H5ClO+H]+, Rule of HR True', 129.04503: 'Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2', 130.02905: 'Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES N(=C)COC=1C=CC=CC1, Annotation [C8H9NO-5H]+, Rule of HR True', 130.04021: 'Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3', 132.04463: 'Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True', 134.04034: 'Theoretical m/z 134.040602, Mass diff 0 (0 ppm), Formula C8H5FN', 138.011: 'Theoretical m/z 138.011052, Mass diff 0 (0 ppm), Formula C7H5ClN', 138.99483: 'Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1OC, Annotation [C7H7ClO-3H]+, Rule of HR True', 139.00627: 'Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2', 144.03229: 'Theoretical m/z 144.031811, Mass diff 0 (3.33 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-4H]+, Rule of HR False', 145.04005: 'Theoretical m/z 145.039636, Mass diff 0 (2.85 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-3H]+, Rule of HR True', 150.03526: 'Theoretical m/z 150.034967, Mass diff 0 (1.95 ppm), SMILES FCC(=N)OC=1C=CC=CC1, Annotation [C8H8FNO-3H]+, Rule of HR True', 151.00616: 'Theoretical m/z 151.006301, Mass diff 0 (0 ppm), Formula C7H4ClN2', 154.04019: 'Theoretical m/z 154.040522, Mass diff 0 (0 ppm), Formula C9H4N3', 157.04028: 'Theoretical m/z 157.039641, Mass diff 0.001 (4.07 ppm), SMILES N=CC(=NOC)C=1C=CC=CC1, Annotation [C9H10N2O-5H]+, Rule of HR True', 159.036: 'Theoretical m/z 159.035851, Mass diff -0.001 (0 ppm), Formula C9H4FN2', 160.02722: 'Theoretical m/z 160.027765, Mass diff 0 (0 ppm), Formula C5H7ClN3O', 161.03488: 'Theoretical m/z 161.035102, Mass diff 0 (0 ppm), Formula C8H5N2O2', 162.03548: 'Theoretical m/z 162.034967, Mass diff 0.001 (3.17 ppm), SMILES FC=C(N=C)OC=1C=CC=CC1, Annotation [C9H8FNO-3H]+, Rule of HR True', 162.04268: 'Theoretical m/z 162.043415, Mass diff 0 (0 ppm), Formula C5H9ClN3O', 162.0554: 'Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES OCC(=NOC)C=1C=CC=CC1, Annotation [C9H11NO2-3H]+, Rule of HR True', 163.00633: 'Theoretical m/z 163.006301, Mass diff -0.001 (0 ppm), Formula C8H4ClN2', 163.05046: 'Theoretical m/z 163.050752, Mass diff 0 (0 ppm), Formula C8H7N2O2', 164.03441: 'Theoretical m/z 164.034768, Mass diff 0 (0 ppm), Formula C8H6NO3', 168.00159: 'Theoretical m/z 168.00163, Mass diff -0.001 (0 ppm), Formula C8H4ClFN', 170.03549: 'Theoretical m/z 170.035437, Mass diff -0.001 (0 ppm), Formula C9H4N3O', 175.03069: 'Theoretical m/z 175.030211, Mass diff 0 (2.73 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-5H]+, Rule of HR True', 176.0387: 'Theoretical m/z 176.038037, Mass diff 0.001 (3.77 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-4H]+, Rule of HR False', 178.02998: 'Theoretical m/z 178.030432, Mass diff 0 (0 ppm), Formula C9H5FNO2', 179.00104: 'Theoretical m/z 179.001215, Mass diff 0 (0 ppm), Formula C8H4ClN2O', 183.99632: 'Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES FC=C(OC=1C=CC=CC1Cl)N, Annotation [C8H7ClFNO-3H]+, Rule of HR True', 188.03847: 'Theoretical m/z 188.038046, Mass diff 0 (2.25 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-2H]+, Rule of HR False', 189.04591: 'Theoretical m/z 189.045871, Mass diff 0 (0.2 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-H]+, Rule of HR True', 191.02574: 'Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO', 202.04166: 'Theoretical m/z 202.042352, Mass diff 0 (0 ppm), Formula C12H9ClN', 205.04123: 'Theoretical m/z 205.040775, Mass diff 0 (2.22 ppm), SMILES FC=1C(O)=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O2-H]+, Rule of HR True', 205.06093: 'Theoretical m/z 205.060764, Mass diff 0 (0.81 ppm), SMILES ON=C(C1=NOCCO1)C=2C=CC=CC2, Annotation [C10H10N2O3-H]+, Rule of HR True', 214.00674: 'Theoretical m/z 214.006565, Mass diff 0 (0.82 ppm), SMILES FC(=COC=1C=CC=CC1Cl)C(=N)O, Annotation [C9H7ClFNO2-H]+, Rule of HR True', 214.0412: 'Theoretical m/z 214.041665, Mass diff 0 (0 ppm), Formula C11H5FN3O', 216.05721: 'Theoretical m/z 216.058002, Mass diff 0 (0 ppm), Formula C13H11ClN', 218.03612: 'Theoretical m/z 218.03658, Mass diff 0 (0 ppm), Formula C10H5FN3O2', 223.00748: 'Theoretical m/z 223.0069, Mass diff 0.001 (2.6 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2Cl, Annotation [C10H6ClFN2O-H]+, Rule of HR True', 223.9912: 'Theoretical m/z 223.990905, Mass diff 0 (1.32 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)CO, Annotation [C10H9ClFNO2-5H]+, Rule of HR True', 225.05933: 'Theoretical m/z 225.059479, Mass diff 0 (0 ppm), Formula C11H11ClFN2', 228.04449: 'Theoretical m/z 228.044939, Mass diff 0 (0 ppm), Formula C16H6NO', 229.02827: 'Theoretical m/z 229.028206, Mass diff 0 (0.28 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-8H]+, Rule of HR False', 230.03622: 'Theoretical m/z 230.036031, Mass diff 0 (0.82 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-7H]+, Rule of HR True', 240.04454: 'Theoretical m/z 240.044939, Mass diff 0 (0 ppm), Formula C17H6NO', 241.05283: 'Theoretical m/z 241.053251, Mass diff 0 (0 ppm), Formula C14H10ClN2', 244.05261: 'Theoretical m/z 244.051675, Mass diff 0.001 (3.83 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C=NOC, Annotation [C12H10FN3O2-3H]+, Rule of HR True', 246.0312: 'Theoretical m/z 246.030949, Mass diff 0 (1.02 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C(=N)O, Annotation [C11H12FN3O3-7H]+, Rule of HR True', 251.06181: 'Theoretical m/z 251.062066, Mass diff 0 (0 ppm), Formula C15H8FN2O', 252.06947: 'Theoretical m/z 252.070378, Mass diff 0 (0 ppm), Formula C12H12ClFN3', 255.03178: 'Theoretical m/z 255.032516, Mass diff 0 (0 ppm), Formula C14H8ClN2O', 257.04721: 'Theoretical m/z 257.046941, Mass diff 0 (1.05 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C12H13FN4O2-7H]+, Rule of HR True', 266.01273: 'Theoretical m/z 266.013257, Mass diff 0 (0 ppm), Formula C11H6ClFN3O2', 274.06223: 'Theoretical m/z 274.06225, Mass diff 0 (0.07 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C(=NOC)CO, Annotation [C13H12FN3O3-3H]+, Rule of HR True', 277.06509: 'Theoretical m/z 277.065627, Mass diff 0 (0 ppm), Formula C13H11ClFN4', 278.07285: 'Theoretical m/z 278.073652, Mass diff 0 (0 ppm), Formula C18H13ClN', 279.05734: 'Theoretical m/z 279.056421, Mass diff 0.001 (3.29 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-3H]+, Rule of HR True', 280.06467: 'Theoretical m/z 280.064246, Mass diff 0 (1.52 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-2H]+, Rule of HR False', 304.0531: 'Theoretical m/z 304.053516, Mass diff 0 (1.37 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2-H]+, Rule of HR True', 306.0679: 'Theoretical m/z 306.069166, Mass diff 0.001 (4.14 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2+H]+, Rule of HR True', 313.04251: 'Theoretical m/z 313.04316, Mass diff 0 (0 ppm), Formula C18H11ClFO2', 315.03339: 'Theoretical m/z 315.0331, Mass diff 0 (0.92 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2Cl)OC=3C=CC=CC3, Annotation [C16H10ClFN2O2-H]+, Rule of HR True', 318.06851: 'Theoretical m/z 318.068567, Mass diff 0 (0 ppm), Formula C20H13ClNO', 331.0636: 'Theoretical m/z 331.064405, Mass diff 0.001 (2.43 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C)OC=3C=CC=CC3Cl, Annotation [C17H12ClFN2O2+H]+, Rule of HR True', 340.02972: 'Theoretical m/z 340.028344, Mass diff 0.001 (4.05 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-3H]+, Rule of HR True', 342.04449: 'Theoretical m/z 342.043995, Mass diff 0 (1.45 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-H]+, Rule of HR True', 367.03973: 'Theoretical m/z 367.03927, Mass diff 0 (1.25 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=N)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O2-3H]+, Rule of HR True', 383.03424: 'Theoretical m/z 383.034173, Mass diff 0 (0.17 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=NO)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O3-3H]+, Rule of HR True'} +NUM_PEAKS=85 +COMPOUND_NAME=Fluoxastrobin +RETENTION_TIME=7.061409 +PRECURSOR_MZ=459.0882 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +90.03426 262008.0 +93.0339 81235.0 +95.04953 126363.0 +104.04984 132927.0 +105.04505 96553.0 +106.02911 119639.0 +111.04436 132213.0 +118.05279 109270.0 +119.03689 143696.0 +120.04464 501451.0 +122.04026 150489.0 +129.01041 330269.0 +129.04503 292390.0 +130.02905 326516.0 +130.04021 649052.0 +132.04463 118853.0 +134.04034 93930.0 +138.011 2207225.0 +138.99483 184424.0 +139.00627 992155.0 +144.03229 102927.0 +145.04005 956703.0 +150.03526 1178492.0 +151.00616 106379.0 +154.04019 85122.0 +157.04028 88434.0 +159.036 96008.0 +160.02722 141264.0 +160.04352 103289.0 +161.03488 323066.0 +162.03548 140596.0 +162.04268 203634.0 +162.0554 114359.0 +163.00633 194952.0 +163.05046 168483.0 +164.03441 768408.0 +168.00159 464518.0 +170.03549 190735.0 +175.03069 390492.0 +176.0387 156295.0 +178.02998 1064297.0 +179.00104 397625.0 +183.99632 171687.0 +188.03847 7591765.0 +188.05785 92062.0 +189.04591 91704.0 +190.04181 129380.0 +191.02574 180590.0 +202.04166 121581.0 +205.04123 347646.0 +205.06093 241613.0 +214.00674 231209.0 +214.0412 97985.0 +216.05721 78878.0 +218.03612 98376.0 +223.00748 102872.0 +223.9912 115573.0 +225.05933 90781.0 +228.04449 112509.0 +229.02827 136264.0 +230.03622 724472.0 +240.04454 142077.0 +241.05283 128789.0 +244.05261 88750.0 +246.0312 274116.0 +251.06181 83031.0 +252.06947 77596.0 +255.03178 103007.0 +257.04721 91609.0 +266.01273 226670.0 +274.06223 117152.0 +277.06509 115503.0 +278.07285 221625.0 +279.05734 137186.0 +280.06467 243149.0 +304.0531 127719.0 +306.0679 3047910.0 +313.04251 87383.0 +315.03339 303129.0 +318.06851 266951.0 +331.0636 304000.0 +340.02972 444209.0 +342.04449 118004.0 +367.03973 216560.0 +383.03424 104628.0 +END IONS + +BEGIN IONS +SCANNUMBER=3979 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C17H16NO2F3 +INCHIKEY=PTCGDEVVHUXTMP-UHFFFAOYSA-N +INCHI= +SMILES=CC(Oc1cccc(c1)N=C(c1ccccc1C(F)(F)F)O)C +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={111.04436: 'Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2', 130.02905: 'Theoretical m/z 130.029289, Mass diff 0 (0 ppm), Formula C8H4NO', 145.02599: 'Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True', 166.06538: 'Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N', 173.02094: 'Theoretical m/z 173.021424, Mass diff 0 (0 ppm), Formula C8H4F3O', 194.0601: 'Theoretical m/z 194.060037, Mass diff 0 (0.32 ppm), SMILES OC1=CC=CC(N=CC=2C=CC=CC2)=C1, Annotation [C13H11NO-3H]+, Rule of HR True', 214.06641: 'Theoretical m/z 214.066817, Mass diff 0 (0 ppm), Formula C13H9FNO', 222.05511: 'Theoretical m/z 222.055503, Mass diff 0 (0 ppm), Formula C14H8NO2', 242.06139: 'Theoretical m/z 242.061732, Mass diff 0 (0 ppm), Formula C14H9FNO2', 262.06796: 'Theoretical m/z 262.067402, Mass diff 0.001 (2.13 ppm), SMILES FC(F)C=1C=CC=CC1C(O)=NC=2C=CC=C(O)C2, Annotation [C14H11F2NO2-H]+, Rule of HR True'} +NUM_PEAKS=12 +COMPOUND_NAME=Flutolanil +RETENTION_TIME=6.193638 +PRECURSOR_MZ=324.1214 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +111.04436 4020810.0 +121.03985 3392917.0 +130.02905 2402830.0 +145.02599 877135.0 +166.06538 168609.0 +173.02094 3306207.0 +194.0601 203214.0 +214.06641 383897.0 +222.05511 217155.0 +242.05533 161728.0 +242.06139 15929322.0 +262.06796 878870.0 +END IONS + +BEGIN IONS +SCANNUMBER=3970 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C17H19NO4 +INCHIKEY=CIEXPHRYOLIQQD-ZDUSSCGKSA-N +INCHI= +SMILES=COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={95.01299: 'Theoretical m/z 95.01276, Mass diff 0 (2.42 ppm), SMILES O=CC=1OC=CC1, Annotation [C5H4O2-H]+, Rule of HR True'} +NUM_PEAKS=1 +COMPOUND_NAME=Furalaxyl +RETENTION_TIME=6.193638 +PRECURSOR_MZ=302.1392 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +95.01299 22120298.0 +END IONS + +BEGIN IONS +SCANNUMBER=2732 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C14H14N2OCl2 +INCHIKEY=PZBPKYOVPCNPJY-AWEZNQCLSA-N +INCHI= +SMILES=C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1 +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={102.04659: 'Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6', 109.0761: 'Theoretical m/z 109.076573, Mass diff 0 (0 ppm), Formula C6H9N2', 122.99966: 'Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 141.0703: 'Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9', 149.01559: 'Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl', 158.97626: 'Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 172.99223: 'Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True', 175.03131: 'Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl', 186.97179: 'Theoretical m/z 186.9712, Mass diff 0.001 (3.15 ppm), SMILES ClC1=CC=C(C(Cl)=C1)COC, Annotation [C8H8Cl2O-3H]+, Rule of HR True', 200.98682: 'Theoretical m/z 200.986841, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(OC)C, Annotation [C9H10Cl2O-3H]+, Rule of HR True', 255.00883: 'Theoretical m/z 255.008655, Mass diff 0 (0.69 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)CN2C=NC=C2, Annotation [C11H10Cl2N2O-H]+, Rule of HR True'} +NUM_PEAKS=17 +COMPOUND_NAME=Imazalil +RETENTION_TIME=3.913752 +PRECURSOR_MZ=297.0566 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +102.04659 83349.0 +109.0761 370634.0 +122.99966 169161.0 +129.07021 173674.0 +137.01562 175055.0 +138.02319 151710.0 +141.0703 676682.0 +149.01559 103927.0 +150.02344 201572.0 +158.97626 8128112.0 +164.03893 173925.0 +172.99223 1736974.0 +175.03131 122074.0 +176.0387 901695.0 +186.97179 139839.0 +200.98682 142186.0 +255.00883 411510.0 +END IONS + +BEGIN IONS +SCANNUMBER=2109 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C9H10N5O2Cl +INCHIKEY=YWTYJOPNNQFBPC-UHFFFAOYSA-N +INCHI= +SMILES=O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={99.05553: 'Theoretical m/z 99.055838, Mass diff 0 (0 ppm), Formula C4H7N2O', 105.04505: 'Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-3H]+, Rule of HR True', 106.06546: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 107.06065: 'Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-H]+, Rule of HR True', 113.00283: 'Theoretical m/z 113.002679, Mass diff 0 (1.34 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN]+, Rule of HR False', 119.06059: 'Theoretical m/z 119.060373, Mass diff 0 (1.83 ppm), SMILES N=1C=CC=C(C1)CNC, Annotation [C7H10N2-3H]+, Rule of HR True', 120.05593: 'Theoretical m/z 120.056172, Mass diff 0 (0 ppm), Formula C6H6N3', 126.01085: 'Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True', 127.01869: 'Theoretical m/z 127.018327, Mass diff 0 (2.86 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN]+, Rule of HR False', 128.02625: 'Theoretical m/z 128.026152, Mass diff 0 (0.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN+H]+, Rule of HR True', 131.06062: 'Theoretical m/z 131.060378, Mass diff 0 (1.85 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-5H]+, Rule of HR True', 132.05562: 'Theoretical m/z 132.056172, Mass diff 0 (0 ppm), Formula C7H6N3', 133.076: 'Theoretical m/z 133.076028, Mass diff 0 (0.21 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-3H]+, Rule of HR True', 134.07159: 'Theoretical m/z 134.071822, Mass diff 0 (0 ppm), Formula C7H8N3', 141.02173: 'Theoretical m/z 141.021396, Mass diff 0 (2.37 ppm), SMILES ClC1=NC=C(C=C1)CN, Annotation [C6H7ClN2-H]+, Rule of HR True', 146.0717: 'Theoretical m/z 146.071273, Mass diff 0 (2.92 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-5H]+, Rule of HR True', 147.06651: 'Theoretical m/z 147.067071, Mass diff 0 (0 ppm), Formula C7H7N4', 148.08702: 'Theoretical m/z 148.086923, Mass diff 0 (0.66 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-3H]+, Rule of HR True', 158.07153: 'Theoretical m/z 158.071267, Mass diff 0 (1.66 ppm), SMILES N=1C=CC=C(C1)CN2C=NCC2, Annotation [C9H11N3-3H]+, Rule of HR True', 159.06667: 'Theoretical m/z 159.067071, Mass diff 0 (0 ppm), Formula C8H7N4', 166.01717: 'Theoretical m/z 166.016656, Mass diff 0.001 (3.09 ppm), SMILES ClC1=NC=C(C=C1)CNC=N, Annotation [C7H8ClN3-3H]+, Rule of HR True', 167.03738: 'Theoretical m/z 167.037057, Mass diff 0 (1.93 ppm), SMILES ClC1=NC=C(C=C1)CNCC, Annotation [C8H11ClN2-3H]+, Rule of HR True', 173.08266: 'Theoretical m/z 173.082177, Mass diff 0 (2.79 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-3H]+, Rule of HR True', 175.09782: 'Theoretical m/z 175.097828, Mass diff 0 (0.04 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-H]+, Rule of HR True', 180.03256: 'Theoretical m/z 180.032297, Mass diff 0 (1.46 ppm), SMILES ClC1=NC=C(C=C1)CN(C=N)C, Annotation [C8H10ClN3-3H]+, Rule of HR True', 181.02791: 'Theoretical m/z 181.027551, Mass diff 0 (1.98 ppm), SMILES ClC1=NC=C(C=C1)CNC(=N)N, Annotation [C7H9ClN4-3H]+, Rule of HR True', 191.09306: 'Theoretical m/z 191.093286, Mass diff 0 (0 ppm), Formula C9H11N4O', 194.04849: 'Theoretical m/z 194.047947, Mass diff 0.001 (2.8 ppm), SMILES ClC1=NC=C(C=C1)CN2C=NCC2, Annotation [C9H10ClN3-H]+, Rule of HR True', 209.05885: 'Theoretical m/z 209.058857, Mass diff 0 (0.03 ppm), SMILES ClC1=NC=C(C=C1)CN2C(=NCC2)N, Annotation [C9H11ClN4-H]+, Rule of HR True'} +NUM_PEAKS=36 +COMPOUND_NAME=Imidacloprid +RETENTION_TIME=3.079668 +PRECURSOR_MZ=256.0602 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +99.05553 45726.0 +105.04505 49039.0 +106.06546 54345.0 +107.06065 64812.0 +113.00283 42520.0 +119.04804 44604.0 +119.06059 69901.0 +120.05593 48869.0 +126.01085 269914.0 +127.01869 53555.0 +128.02625 263416.0 +131.06062 65155.0 +132.05562 39478.0 +133.06364 158210.0 +133.076 126641.0 +134.07159 138270.0 +141.02173 133666.0 +146.05891 66316.0 +146.0717 317182.0 +147.06651 418911.0 +148.08702 165957.0 +158.07153 211685.0 +159.06667 39062.0 +159.07906 265140.0 +166.01717 43422.0 +167.03738 137027.0 +173.08266 507123.0 +174.09048 481291.0 +175.09782 2784924.0 +180.03256 49532.0 +181.02791 160573.0 +191.09306 100802.0 +194.04849 73037.0 +208.05171 91411.0 +209.05724 1316587.0 +209.05885 3531093.0 +END IONS + +BEGIN IONS +SCANNUMBER=7168 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C23H22NO4Cl +INCHIKEY=KWLVWJPJKJMCSH-JOCHJYFZSA-N +INCHI= +SMILES=C#CCOC(c1ccc(cc1)Cl)C(=NCCc1ccc(c(c1)OC)OCC#C)O +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={204.10207: 'Theoretical m/z 204.101911, Mass diff 0 (0.78 ppm), SMILES C#CCOC1=CC=C(C=C1)CCN=CO, Annotation [C12H13NO2+H]+, Rule of HR True', 328.11053: 'Theoretical m/z 328.109877, Mass diff 0.001 (1.99 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C=C2, Annotation [C19H18ClNO2+H]+, Rule of HR True', 356.10495: 'Theoretical m/z 356.104786, Mass diff 0 (0.46 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C20H20ClNO3-H]+, Rule of HR True', 412.13226: 'Theoretical m/z 412.131025, Mass diff 0.001 (3 ppm), SMILES ClC1=CC=C(C=C1)C(OCC#C)C(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C23H22ClNO4+H]+, Rule of HR True'} +NUM_PEAKS=5 +COMPOUND_NAME=Mandipropamid +RETENTION_TIME=6.964275 +PRECURSOR_MZ=412.1314 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +204.10207 530532.0 +328.11053 16472820.0 +356.10495 7175862.0 +412.04471 215694.0 +412.13226 2828841.0 +END IONS + +BEGIN IONS +SCANNUMBER=7089 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C14H13N3 +INCHIKEY=CIFWZNRJIBNXRE-UHFFFAOYSA-N +INCHI= +SMILES=CC#Cc1nc(Nc2ccccc2)nc(c1)C +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={89.03882: 'Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5', 90.03403: 'Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=C(C#CC)C=C, Annotation [C6H7N-3H]+, Rule of HR True', 91.04182: 'Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False', 91.05441: 'Theoretical m/z 91.054223, Mass diff 0 (2.05 ppm), SMILES C(#CCC=CC)C, Annotation [C7H10-3H]+, Rule of HR True', 92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 94.06544: 'Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True', 104.04984: 'Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-3H]+, Rule of HR True', 105.04505: 'Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True', 105.05748: 'Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-2H]+, Rule of HR False', 106.06546: 'Theoretical m/z 106.065128, Mass diff 0 (3.13 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-H]+, Rule of HR True', 107.06065: 'Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True', 107.07314: 'Theoretical m/z 107.072953, Mass diff 0 (1.75 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N]+, Rule of HR False', 115.05464: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.0497: 'Theoretical m/z 116.049476, Mass diff 0 (1.93 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-5H]+, Rule of HR True', 117.0574: 'Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-4H]+, Rule of HR False', 118.05279: 'Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2]+, Rule of HR False', 118.06553: 'Theoretical m/z 118.065126, Mass diff 0 (3.42 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-3H]+, Rule of HR True', 119.06059: 'Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2+H]+, Rule of HR True', 121.07632: 'Theoretical m/z 121.076025, Mass diff 0 (2.44 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2+H]+, Rule of HR True', 128.04958: 'Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N', 128.06239: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 129.04503: 'Theoretical m/z 129.044723, Mass diff 0 (2.38 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-5H]+, Rule of HR True', 129.05762: 'Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 130.04021: 'Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES C(#CC)C1=NC(=NC=C1)N, Annotation [C7H7N3-3H]+, Rule of HR True', 130.06528: 'Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N', 131.06062: 'Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES C(#CC)C1=NC=NC(=C1)C, Annotation [C8H8N2-H]+, Rule of HR True', 139.05466: 'Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7', 140.0497: 'Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N', 141.05769: 'Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N', 142.06525: 'Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N', 143.06068: 'Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True', 143.07307: 'Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N', 146.0717: 'Theoretical m/z 146.071277, Mass diff 0 (2.89 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)N, Annotation [C8H9N3-H]+, Rule of HR True', 153.06992: 'Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9', 154.06532: 'Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N', 155.06065: 'Theoretical m/z 155.060373, Mass diff 0 (1.79 ppm), SMILES C#CC=NCNC=1C=CC=CC1, Annotation [C10H10N2-3H]+, Rule of HR True', 156.06825: 'Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False', 156.08081: 'Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N', 157.0762: 'Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True', 158.08434: 'Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False', 159.09198: 'Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True', 166.06538: 'Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N', 167.06058: 'Theoretical m/z 167.060378, Mass diff 0 (1.21 ppm), SMILES C#CC(=NCNC=1C=CC=CC1)C, Annotation [C11H12N2-5H]+, Rule of HR True', 168.06824: 'Theoretical m/z 168.068203, Mass diff 0 (0.22 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-4H]+, Rule of HR False', 168.08109: 'Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N', 169.07619: 'Theoretical m/z 169.076028, Mass diff 0 (0.96 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-3H]+, Rule of HR True', 170.0968: 'Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N', 178.06569: 'Theoretical m/z 178.065674, Mass diff -0.001 (0 ppm), Formula C13H8N', 179.06082: 'Theoretical m/z 179.060923, Mass diff 0 (0 ppm), Formula C12H7N2', 180.08119: 'Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N', 181.07629: 'Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2', 182.08427: 'Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-4H]+, Rule of HR False', 182.09682: 'Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N', 183.09206: 'Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-3H]+, Rule of HR True', 184.08746: 'Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True', 184.09952: 'Theoretical m/z 184.099493, Mass diff 0 (0.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-2H]+, Rule of HR False', 190.06572: 'Theoretical m/z 190.065674, Mass diff -0.001 (0 ppm), Formula C14H8N', 191.06046: 'Theoretical m/z 191.060923, Mass diff 0 (0 ppm), Formula C13H7N2', 193.07642: 'Theoretical m/z 193.076018, Mass diff 0 (2.08 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-5H]+, Rule of HR True', 194.0717: 'Theoretical m/z 194.071277, Mass diff 0 (2.18 ppm), SMILES C#CC1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C12H9N3-H]+, Rule of HR True', 195.09225: 'Theoretical m/z 195.091668, Mass diff 0.001 (2.98 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-3H]+, Rule of HR True', 197.10789: 'Theoretical m/z 197.107319, Mass diff 0.001 (2.9 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-H]+, Rule of HR True', 205.07669: 'Theoretical m/z 205.076573, Mass diff -0.001 (0 ppm), Formula C14H9N2', 207.0918: 'Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2', 208.08714: 'Theoretical m/z 208.086918, Mass diff 0 (1.07 ppm), SMILES C(#CC)C1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C13H11N3-H]+, Rule of HR True', 222.10307: 'Theoretical m/z 222.103122, Mass diff 0 (0 ppm), Formula C14H12N3', 224.119: 'Theoretical m/z 224.118223, Mass diff 0.001 (3.47 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)NC=2C=CC=CC2, Annotation [C14H13N3+H]+, Rule of HR True'} +NUM_PEAKS=102 +COMPOUND_NAME=Mepanipyrim +RETENTION_TIME=6.936112 +PRECURSOR_MZ=224.1185 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +89.03882 517274.0 +90.03403 2492239.0 +91.04182 279822.0 +91.05441 689902.0 +92.0498 1156467.0 +93.0575 1581720.0 +94.04169 907699.0 +94.06544 4247548.0 +95.04928 7648441.0 +96.04461 836099.0 +104.04984 9863130.0 +105.04505 4799141.0 +105.05748 280682.0 +106.05285 481449.0 +106.06546 21345988.0 +107.06065 1636304.0 +107.07314 792818.0 +115.05464 3041902.0 +116.0497 1214108.0 +117.0574 623912.0 +118.05279 352181.0 +118.06553 2089902.0 +119.06059 6016274.0 +121.07632 4716914.0 +122.06017 546355.0 +124.07606 570495.0 +128.04958 351035.0 +128.06239 268794.0 +129.04503 342815.0 +129.05762 223642.0 +129.07021 809903.0 +130.04021 505143.0 +130.05293 226615.0 +130.06528 631733.0 +131.06062 6745162.0 +132.06825 1922003.0 +139.05466 759207.0 +139.08679 888214.0 +140.0497 2660486.0 +141.05769 432867.0 +142.06525 4535240.0 +143.06068 6551342.0 +143.07307 827696.0 +146.06033 239932.0 +146.0717 582762.0 +147.07945 1981982.0 +149.07127 472905.0 +152.06248 907036.0 +153.06992 747588.0 +154.06532 634466.0 +155.06065 477098.0 +156.06825 343240.0 +156.08081 938982.0 +157.0762 689823.0 +157.08888 215289.0 +158.08434 241364.0 +159.09198 967686.0 +160.07613 1334605.0 +165.05745 274138.0 +166.06538 1659086.0 +167.06058 783829.0 +167.07332 1978108.0 +168.06824 5290008.0 +168.08109 220063.0 +169.06438 286507.0 +169.07619 592750.0 +170.0968 225887.0 +178.06569 490619.0 +179.06082 272597.0 +179.07304 1573880.0 +180.08119 4503916.0 +181.07629 4276790.0 +181.08871 558180.0 +182.08427 8178091.0 +182.09682 299282.0 +183.07944 1118528.0 +183.09206 3652070.0 +184.08746 3084619.0 +184.09952 366883.0 +185.0714 378043.0 +190.06572 671329.0 +191.06046 256444.0 +191.07323 287427.0 +192.06876 5238670.0 +193.07642 340761.0 +194.0717 335171.0 +194.08405 455850.0 +195.09225 1664615.0 +196.0995 1003846.0 +197.09528 319437.0 +197.10789 734438.0 +205.07669 7605397.0 +206.08452 12079029.0 +207.0798 627312.0 +207.0918 5892684.0 +208.08714 6327165.0 +208.09923 895713.0 +209.09537 7619410.0 +221.09558 532629.0 +222.10307 5281894.0 +223.11121 2054946.0 +224.119 13923746.0 +END IONS + +BEGIN IONS +SCANNUMBER=1471 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C7H14N4O3 +INCHIKEY=YKBZOVFACRVRJN-ZCFIWIBFSA-N +INCHI= +SMILES=CN=C(NN(=O)=O)NCC1COCC1 +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={100.0872: 'Theoretical m/z 100.086925, Mass diff 0 (2.75 ppm), SMILES N(=C(N)NCC)C, Annotation [C4H11N3-H]+, Rule of HR True', 112.08705: 'Theoretical m/z 112.086923, Mass diff 0 (1.13 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-3H]+, Rule of HR True', 114.10273: 'Theoretical m/z 114.102573, Mass diff 0 (1.38 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-H]+, Rule of HR True', 128.11842: 'Theoretical m/z 128.118229, Mass diff 0 (1.49 ppm), SMILES N(=C(N)NCCCC)C, Annotation [C6H15N3-H]+, Rule of HR True', 203.11415: 'Theoretical m/z 203.113859, Mass diff 0 (1.43 ppm), SMILES O=N(=O)NC(=NC)NCC1COCC1, Annotation [C7H14N4O3+H]+, Rule of HR True'} +NUM_PEAKS=13 +COMPOUND_NAME=Dinotefuran +RETENTION_TIME=1.502809 +PRECURSOR_MZ=203.1141 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +87.07939 212770.0 +100.0872 147065.0 +101.09495 14292.0 +112.08705 103076.0 +113.09509 522233.0 +114.10273 536607.0 +127.11057 50518.0 +128.11842 69200.0 +129.08989 1106553.0 +129.12611 128089.0 +157.12112 345152.0 +173.11627 46987.0 +203.11415 399504.0 +END IONS + +BEGIN IONS +SCANNUMBER=8648 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C24H16N4O2F6 +INCHIKEY=MIFOMMKAVSCNKQ-UHFFFAOYSA-N +INCHI= +SMILES=N#Cc1ccc(cc1)CC(=NN=C(Nc1ccc(cc1)OC(F)(F)F)O)c1cccc(c1)C(F)(F)F +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 110.06045: 'Theoretical m/z 110.060041, Mass diff 0 (3.71 ppm), SMILES OC1=CC=C(N)C=C1, Annotation [C6H7NO+H]+, Rule of HR True', 116.0497: 'Theoretical m/z 116.049472, Mass diff 0 (1.96 ppm), SMILES N#CC1=CC=C(C=C1)C, Annotation [C8H7N-H]+, Rule of HR True', 128.04958: 'Theoretical m/z 128.049478, Mass diff 0 (0.8 ppm), SMILES N#CC1=CC=C(C=C1)CC, Annotation [C9H9N-3H]+, Rule of HR True', 159.04192: 'Theoretical m/z 159.041614, Mass diff 0 (1.92 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C, Annotation [C8H7F3-H]+, Rule of HR True', 171.04201: 'Theoretical m/z 171.04162, Mass diff 0 (2.28 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)CC, Annotation [C9H9F3-3H]+, Rule of HR True', 174.05289: 'Theoretical m/z 174.052504, Mass diff 0 (2.22 ppm), SMILES FC(F)(F)C=1C=CC=C(C=N)C1, Annotation [C8H6F3N+H]+, Rule of HR True', 176.03242: 'Theoretical m/z 176.031772, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO-H]+, Rule of HR True', 177.04025: 'Theoretical m/z 177.039597, Mass diff 0.001 (3.69 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO]+, Rule of HR False', 178.04784: 'Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True', 190.065: 'Theoretical m/z 190.065515, Mass diff 0 (0 ppm), Formula C6H9F5N', 191.07323: 'Theoretical m/z 191.073299, Mass diff 0 (0 ppm), Formula C9H8FN4', 204.02695: 'Theoretical m/z 204.027238, Mass diff 0 (0 ppm), Formula C8H5F3NO2', 219.09236: 'Theoretical m/z 219.091678, Mass diff 0.001 (3.11 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C=2C=CC=CC2, Annotation [C15H12N2-H]+, Rule of HR True', 220.05638: 'Theoretical m/z 220.057395, Mass diff 0 (0 ppm), Formula C12H8F2NO', 221.05324: 'Theoretical m/z 221.053236, Mass diff 0 (0.02 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NC(=N)O, Annotation [C8H7F3N2O2+H]+, Rule of HR True', 233.05731: 'Theoretical m/z 233.05781, Mass diff 0 (0 ppm), Formula C14H8F3', 238.06659: 'Theoretical m/z 238.066817, Mass diff 0 (0 ppm), Formula C15H9FNO', 240.06252: 'Theoretical m/z 240.063624, Mass diff 0.001 (0 ppm), Formula C12H9F3NO', 245.07082: 'Theoretical m/z 245.071329, Mass diff 0 (0 ppm), Formula C8H10F5N2O', 247.06392: 'Theoretical m/z 247.063129, Mass diff -0.001 (0 ppm), Formula C11H8FN4O2', 247.06705: 'Theoretical m/z 247.067151, Mass diff 0 (0 ppm), Formula C16H8FN2', 260.0687: 'Theoretical m/z 260.06817, Mass diff 0.001 (2.04 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)CC=2C=CC=CC2, Annotation [C15H12F3N-3H]+, Rule of HR True', 267.07318: 'Theoretical m/z 267.072839, Mass diff 0 (1.28 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)F, Annotation [C16H12F2N2-3H]+, Rule of HR True', 273.06406: 'Theoretical m/z 273.065101, Mass diff 0 (0 ppm), Formula C12H9F4N2O', 273.07617: 'Theoretical m/z 273.077086, Mass diff 0.001 (3.36 ppm), SMILES N#CC1=CC=C(C=C1)CC=NN=CNC2=CC=C(O)C=C2, Annotation [C16H14N4O-5H]+, Rule of HR True', 287.07932: 'Theoretical m/z 287.079059, Mass diff 0 (0.91 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)(F)F, Annotation [C16H11F3N2-H]+, Rule of HR True', 330.08609: 'Theoretical m/z 330.084888, Mass diff 0.001 (3.64 ppm), SMILES N#CC1=CC=C(C=C1)CC(=NN=CO)C2=CC=CC(=C2)C(F)(F)F, Annotation [C17H12F3N3O-H]+, Rule of HR True'} +NUM_PEAKS=33 +COMPOUND_NAME=Metaflumizone +RETENTION_TIME=7.19479 +PRECURSOR_MZ=507.1251 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +89.03882 112603.0 +92.0498 159120.0 +93.0575 96261.0 +110.06045 137716.0 +116.0497 2188022.0 +128.04958 82526.0 +159.04192 72170.0 +171.04201 111513.0 +174.05289 67561.0 +176.03242 127986.0 +177.04025 145377.0 +178.04784 4081576.0 +190.065 44917.0 +191.07323 105042.0 +204.02695 55744.0 +218.08452 1276107.0 +219.09236 53088.0 +220.05638 42611.0 +221.05324 329863.0 +233.05731 59799.0 +238.06659 64784.0 +240.06252 447032.0 +245.07082 222043.0 +247.06392 273902.0 +247.06705 1414469.0 +260.0687 348712.0 +267.07318 2569566.0 +273.06406 84541.0 +273.07617 78440.0 +286.07156 143270.0 +287.07932 2154516.0 +288.0871 575359.0 +330.08609 207585.0 +END IONS + +BEGIN IONS +SCANNUMBER=3592 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C15H21NO4 +INCHIKEY=ZQEIXNIJLIKNTD-LBPRGKRZSA-N +INCHI= +SMILES=COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 105.06991: 'Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True', 117.0574: 'Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-4H]+, Rule of HR False', 118.06519: 'Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-3H]+, Rule of HR True', 119.0857: 'Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11', 120.081: 'Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True', 121.08883: 'Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False', 130.06528: 'Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N', 131.0731: 'Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N', 132.08089: 'Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N', 133.08878: 'Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N', 134.09659: 'Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N', 144.08099: 'Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N', 145.08881: 'Theoretical m/z 145.088604, Mass diff 0 (1.42 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-4H]+, Rule of HR False', 146.09682: 'Theoretical m/z 146.096429, Mass diff 0 (2.68 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True', 148.11217: 'Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True', 150.09151: 'Theoretical m/z 150.091337, Mass diff 0 (1.15 ppm), SMILES O=CNC=1C(=CC=CC1C)C, Annotation [C9H11NO+H]+, Rule of HR True', 158.0966: 'Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N', 160.11201: 'Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N', 162.12798: 'Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N', 164.10716: 'Theoretical m/z 164.106993, Mass diff 0 (1.02 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO+H]+, Rule of HR True', 192.13879: 'Theoretical m/z 192.138288, Mass diff 0 (2.61 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)C, Annotation [C12H17NO+H]+, Rule of HR True', 220.13348: 'Theoretical m/z 220.133213, Mass diff 0 (1.21 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)COC, Annotation [C13H19NO2-H]+, Rule of HR True'} +NUM_PEAKS=24 +COMPOUND_NAME=Metalaxyl +RETENTION_TIME=5.550616 +PRECURSOR_MZ=280.1547 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +91.05441 81742.0 +105.06991 446715.0 +117.0574 85397.0 +118.06519 181419.0 +119.0857 203031.0 +120.081 86040.0 +121.08883 168662.0 +130.06528 459915.0 +131.0731 294735.0 +132.08089 1629425.0 +133.08878 1053467.0 +134.09659 2186175.0 +144.08099 390383.0 +145.08881 2412390.0 +146.09682 729220.0 +147.10434 123350.0 +148.11217 2255058.0 +150.09151 223495.0 +158.0966 105904.0 +160.11201 8036024.0 +162.12798 1800051.0 +164.10716 139534.0 +192.13879 614235.0 +220.13348 136200.0 +END IONS + +BEGIN IONS +SCANNUMBER=4181 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C15H17N4Cl +INCHIKEY=HZJKXKUJVSEEFU-HNNXBMFYSA-N +INCHI= +SMILES=CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={89.03882: 'Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 115.05431: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.06212: 'Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8', 125.01533: 'Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl', 128.04958: 'Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N', 130.06528: 'Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 149.01559: 'Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl', 150.0106: 'Theoretical m/z 150.010502, Mass diff 0 (0.66 ppm), SMILES N#CCC1=CC=C(Cl)C=C1, Annotation [C8H6ClN-H]+, Rule of HR True', 151.03107: 'Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl', 153.06992: 'Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9', 164.02652: 'Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN-H]+, Rule of HR True', 166.04185: 'Theoretical m/z 166.041807, Mass diff 0 (0.26 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN+H]+, Rule of HR True', 175.03131: 'Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl', 178.04208: 'Theoretical m/z 178.041797, Mass diff 0 (1.59 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)(C)C, Annotation [C10H10ClN-H]+, Rule of HR True'} +NUM_PEAKS=18 +COMPOUND_NAME=Myclobutanil +RETENTION_TIME=6.259462 +PRECURSOR_MZ=289.1221 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +89.03882 46919.0 +98.99973 29039.0 +115.05431 84807.0 +116.06212 93918.0 +125.01308 47666.0 +125.01533 2894088.0 +128.04958 45144.0 +130.06528 66651.0 +137.01562 42490.0 +149.01559 47429.0 +150.0106 90969.0 +151.03107 531808.0 +153.06992 32172.0 +164.02652 222253.0 +166.04185 38601.0 +168.09337 31175.0 +175.03131 41390.0 +178.04208 93247.0 +END IONS + +BEGIN IONS +SCANNUMBER=3029 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C14H18N2O4 +INCHIKEY=UWVQIROCRJWDKL-UHFFFAOYSA-N +INCHI= +SMILES=COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={102.05517: 'Theoretical m/z 102.055503, Mass diff 0 (0 ppm), Formula C4H8NO2', 132.08089: 'Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N', 133.08878: 'Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N', 160.07613: 'Theoretical m/z 160.075693, Mass diff 0 (2.73 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO-3H]+, Rule of HR True', 192.10234: 'Theoretical m/z 192.101902, Mass diff 0 (2.28 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)COC, Annotation [C11H15NO2-H]+, Rule of HR True', 219.11325: 'Theoretical m/z 219.112802, Mass diff 0 (2.05 ppm), SMILES O=C(N(NC)C=1C(=CC=CC1C)C)COC, Annotation [C12H18N2O2-3H]+, Rule of HR True', 279.13367: 'Theoretical m/z 279.133924, Mass diff 0 (0.91 ppm), SMILES O=C1OCCN1N(C(=O)COC)C=2C(=CC=CC2C)C, Annotation [C14H18N2O4+H]+, Rule of HR True'} +NUM_PEAKS=7 +COMPOUND_NAME=Oxadixyl +RETENTION_TIME=4.402048 +PRECURSOR_MZ=279.1344 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +102.05517 448694.0 +132.08089 139055.0 +133.08878 111093.0 +160.07613 49235.0 +192.10234 94587.0 +219.11325 4470994.0 +279.13367 216370.0 +END IONS + +BEGIN IONS +SCANNUMBER=7968 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C15H16N3O2Cl3 +INCHIKEY=TVLSRXXIMLFWEO-UHFFFAOYSA-N +INCHI= +SMILES=CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={265.95453: 'Theoretical m/z 265.953693, Mass diff 0.001 (3.15 ppm), SMILES O=CNCCOC=1C(Cl)=CC(Cl)=CC1Cl, Annotation [C9H8Cl3NO2-H]+, Rule of HR True', 308.00125: 'Theoretical m/z 308.000629, Mass diff 0.001 (2.02 ppm), SMILES O=CN(CCOC=1C(Cl)=CC(Cl)=CC1Cl)CCC, Annotation [C12H14Cl3NO2-H]+, Rule of HR True', 376.03964: 'Theoretical m/z 376.038099, Mass diff 0.002 (4.1 ppm), SMILES O=C(N1C=NC=C1)N(CCOC=2C(Cl)=CC(Cl)=CC2Cl)CCC, Annotation [C15H16Cl3N3O2+H]+, Rule of HR True'} +NUM_PEAKS=3 +COMPOUND_NAME=Prochloraz +RETENTION_TIME=7.089308 +PRECURSOR_MZ=376.0388 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +265.95453 2776909.0 +308.00125 53942956.0 +376.03964 3704219.0 +END IONS + +BEGIN IONS +SCANNUMBER=2214 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C10H19N5O +INCHIKEY=ISEUFVQQFVOBCY-UHFFFAOYSA-N +INCHI= +SMILES=COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1 +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 85.07622: 'Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True', 86.03511: 'Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O', 96.05572: 'Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3', 97.03974: 'Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O', 99.06665: 'Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4', 100.05066: 'Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True', 114.06643: 'Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True', 128.08185: 'Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True', 142.07253: 'Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True', 168.0881: 'Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True', 170.10394: 'Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True', 184.11964: 'Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True'} +NUM_PEAKS=16 +COMPOUND_NAME=Prometon_1 +RETENTION_TIME=3.185351 +PRECURSOR_MZ=226.1667 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +85.05116 254026.0 +85.07622 1248785.0 +86.03511 7693232.0 +96.05572 2045746.0 +97.03974 2776563.0 +99.06665 1175450.0 +100.05066 9824308.0 +110.04619 496522.0 +110.0716 223643.0 +114.06643 4195590.0 +128.08185 3094754.0 +138.07761 783556.0 +142.07253 19868644.0 +168.0881 278497.0 +170.10394 12296676.0 +184.11964 1858746.0 +END IONS + +BEGIN IONS +SCANNUMBER=2376 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C10H19N5O +INCHIKEY=ISEUFVQQFVOBCY-UHFFFAOYSA-N +INCHI= +SMILES=COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1 +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 85.07622: 'Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True', 86.03511: 'Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O', 96.05572: 'Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3', 97.03974: 'Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O', 99.06665: 'Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4', 100.05066: 'Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True', 113.0825: 'Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4', 114.06643: 'Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True', 125.0461: 'Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1NC(=NCN1)OC, Annotation [C4H8N4O-3H]+, Rule of HR True', 127.09787: 'Theoretical m/z 127.097828, Mass diff 0 (0.33 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-H]+, Rule of HR True', 128.08185: 'Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True', 142.07253: 'Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True', 153.07755: 'Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True', 168.0881: 'Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True', 170.10394: 'Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True', 184.11964: 'Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True', 226.16615: 'Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NC(C)C)NC(=NC(C)C)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True'} +NUM_PEAKS=22 +COMPOUND_NAME=Prometon_2 +RETENTION_TIME=3.288845 +PRECURSOR_MZ=226.1663 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +85.05116 203704.0 +85.07622 1795800.0 +86.03511 4360152.0 +96.05572 3992152.0 +97.03974 3296917.0 +99.06665 489124.0 +100.05066 11922340.0 +110.04619 311190.0 +110.0716 143123.0 +113.0825 152844.0 +114.06643 5615716.0 +125.0461 170765.0 +127.09787 169642.0 +128.08185 4145137.0 +129.0112 167032.0 +138.07761 953215.0 +142.07253 8482599.0 +153.07755 208846.0 +168.0881 343548.0 +170.10394 12923365.0 +184.11964 137608.0 +226.16615 243943.0 +END IONS + +BEGIN IONS +SCANNUMBER=1328 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C10H11N5O +INCHIKEY=QHMTXANCGGJZRX-UHFFFAOYSA-N +INCHI= +SMILES=CC1=NN=C(N(C1)N=Cc1cccnc1)O +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={96.04461: 'Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO', 105.04506: 'Theoretical m/z 105.044727, Mass diff 0 (3.17 ppm), SMILES N=CC=1C=NC=CC1, Annotation [C6H6N2-H]+, Rule of HR True'} +NUM_PEAKS=2 +COMPOUND_NAME=Pymetrozine +RETENTION_TIME=1.373368 +PRECURSOR_MZ=218.1044 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +96.04461 383408.0 +105.04506 15166273.0 +END IONS + +BEGIN IONS +SCANNUMBER=3243 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C13H15NO2 +INCHIKEY=YPCALTGLHFLNGA-UHFFFAOYSA-N +INCHI= +SMILES=OC(=Nc1ccccc1)C1=C(C)OCCC1 +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={95.04928: 'Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1C=C(C)CCC1, Annotation [C6H10O-3H]+, Rule of HR True', 97.02871: 'Theoretical m/z 97.028403, Mass diff 0 (3.16 ppm), SMILES OCC=C(OC)C, Annotation [C5H10O2-5H]+, Rule of HR True', 97.06489: 'Theoretical m/z 97.064792, Mass diff 0 (1.01 ppm), SMILES O1C(=CCCC1)C, Annotation [C6H10O-H]+, Rule of HR True', 107.04936: 'Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O', 125.05998: 'Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2'} +NUM_PEAKS=8 +COMPOUND_NAME=Pyracarbolid +RETENTION_TIME=4.72542 +PRECURSOR_MZ=218.1182 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +92.04956 222486.0 +95.04928 559755.0 +97.02871 2882447.0 +97.06489 514552.0 +105.04477 279492.0 +107.04936 2653095.0 +115.03907 949155.0 +125.05998 14590636.0 +END IONS + +BEGIN IONS +SCANNUMBER=3684 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C12H13N3 +INCHIKEY=ZLIBICFPKPWGIZ-UHFFFAOYSA-N +INCHI= +SMILES=Cc1cc(C)nc(n1)Nc1ccccc1 +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 105.04505: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 107.06065: 'Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True', 115.05464: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.0497: 'Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N', 117.0574: 'Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N', 118.05279: 'Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-2H]+, Rule of HR False', 118.06519: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 119.06059: 'Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-H]+, Rule of HR True', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 131.06062: 'Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True', 132.08089: 'Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N', 139.05466: 'Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7', 140.0497: 'Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N', 141.05769: 'Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N', 142.06525: 'Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N', 143.06068: 'Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True', 143.07307: 'Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N', 154.06532: 'Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N', 155.06065: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 156.06825: 'Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False', 156.08081: 'Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N', 158.08434: 'Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False', 158.0966: 'Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N', 159.09198: 'Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True', 166.06538: 'Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N', 168.06824: 'Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False', 173.10771: 'Theoretical m/z 173.107319, Mass diff 0 (2.26 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-H]+, Rule of HR True', 181.07629: 'Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2', 182.08427: 'Theoretical m/z 182.084398, Mass diff 0 (0 ppm), Formula C12H10N2', 183.09206: 'Theoretical m/z 183.092223, Mass diff 0 (0 ppm), Formula C12H11N2', 184.08679: 'Theoretical m/z 184.086918, Mass diff 0 (0.69 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True', 198.10313: 'Theoretical m/z 198.103122, Mass diff -0.001 (0 ppm), Formula C12H12N3', 200.11862: 'Theoretical m/z 200.118223, Mass diff 0 (1.98 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3+H]+, Rule of HR True'} +NUM_PEAKS=43 +COMPOUND_NAME=Pyrimethanil +RETENTION_TIME=5.598423 +PRECURSOR_MZ=200.1186 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +91.05441 269141.0 +92.0498 1006183.0 +93.0575 798806.0 +95.04928 864623.0 +105.04505 538940.0 +107.06065 6806452.0 +115.05464 651194.0 +116.0497 189558.0 +117.0574 297627.0 +118.05279 470418.0 +118.06519 941436.0 +119.06059 1862863.0 +125.07124 2658422.0 +129.07021 373721.0 +131.06062 510426.0 +132.08089 163131.0 +139.05466 180641.0 +140.0497 332716.0 +141.05769 348146.0 +142.06525 1271766.0 +143.06068 2584610.0 +143.07307 643411.0 +154.06532 150404.0 +155.06065 150810.0 +156.06825 358067.0 +156.08081 843618.0 +158.08434 235445.0 +158.0966 250403.0 +159.09198 1057014.0 +166.06538 692025.0 +167.07332 885398.0 +168.06824 6869380.0 +173.10771 334158.0 +173.50755 193551.0 +181.07629 2021052.0 +182.08163 471666.0 +182.08427 7602030.0 +183.09206 8147444.0 +184.08679 232595.0 +185.09505 609372.0 +198.10313 499158.0 +199.11044 154902.0 +200.11862 13352280.0 +END IONS + +BEGIN IONS +SCANNUMBER=10159 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C20H19NO3 +INCHIKEY=NHDHVHZZCFYRSB-INIZCTEOSA-N +INCHI= +SMILES=CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1 +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={91.05465: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 95.04953: 'Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 96.04461: 'Theoretical m/z 96.044393, Mass diff 0 (2.25 ppm), SMILES OC1=NC=CC=C1, Annotation [C5H5NO+H]+, Rule of HR True', 105.0702: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 115.05464: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 119.04944: 'Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O', 128.06239: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 133.06531: 'Theoretical m/z 133.064798, Mass diff 0.001 (3.85 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-3H]+, Rule of HR True', 134.07285: 'Theoretical m/z 134.072623, Mass diff 0 (1.69 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-2H]+, Rule of HR False', 141.07028: 'Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9', 153.07043: 'Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9', 157.06509: 'Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O', 181.06517: 'Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O', 185.05991: 'Theoretical m/z 185.059711, Mass diff 0 (1.07 ppm), SMILES OC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C12H10O2-H]+, Rule of HR True', 194.07315: 'Theoretical m/z 194.073165, Mass diff -0.001 (0 ppm), Formula C14H10O', 199.07576: 'Theoretical m/z 199.075351, Mass diff 0 (2.05 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(OC)C=C2, Annotation [C13H12O2-H]+, Rule of HR True'} +NUM_PEAKS=21 +COMPOUND_NAME=Pyriproxyfen +RETENTION_TIME=7.483148 +PRECURSOR_MZ=322.1441 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +91.05465 1995486.0 +95.04953 2794273.0 +96.04461 57722984.0 +105.04505 1487815.0 +105.0702 2138528.0 +115.05464 2166874.0 +119.04944 13154060.0 +128.06239 2789226.0 +129.07021 18069414.0 +133.06531 2250340.0 +134.07285 5007071.0 +141.07028 4802710.0 +153.07043 578116.0 +155.06065 601649.0 +157.06509 3489445.0 +170.07298 834102.0 +181.06517 682957.0 +185.05991 13867037.0 +186.06801 602621.0 +194.07315 653455.0 +199.07576 804230.0 +END IONS + +BEGIN IONS +SCANNUMBER=5448 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C17H19NO2 +INCHIKEY=BCTQJXQXJVLSIG-UHFFFAOYSA-N +INCHI= +SMILES=CC(Oc1cccc(c1)N=C(c1ccccc1C)O)C +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={91.05465: 'Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 107.04936: 'Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O-H]+, Rule of HR True', 108.0449: 'Theoretical m/z 108.044391, Mass diff 0.001 (4.71 ppm), SMILES OC1=CC=CC(N)=C1, Annotation [C6H7NO-H]+, Rule of HR True', 109.0651: 'Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O+H]+, Rule of HR True', 111.04436: 'Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2', 119.04979: 'Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O', 136.03949: 'Theoretical m/z 136.03931, Mass diff 0 (1.32 ppm), SMILES OC=NC=1C=CC=C(O)C1, Annotation [C7H7NO2-H]+, Rule of HR True'} +NUM_PEAKS=8 +COMPOUND_NAME=Mepronil +RETENTION_TIME=6.63015 +PRECURSOR_MZ=270.1492 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +91.05465 4818532.0 +107.04936 268915.0 +108.0449 232011.0 +109.0651 1528311.0 +111.04436 177960.0 +119.04979 16405699.0 +119.0592 353581.0 +136.03949 166339.0 +END IONS + +BEGIN IONS +SCANNUMBER=3190 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C18H35NO2 +INCHIKEY=PUYXTUJWRLOUCW-PQUAAJSLSA-N +INCHI= +SMILES=CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={100.11219: 'Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True', 102.09142: 'Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True', 126.12786: 'Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True', 144.13857: 'Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True'} +NUM_PEAKS=4 +COMPOUND_NAME=Spiroxamine_2 +RETENTION_TIME=4.628222 +PRECURSOR_MZ=298.2747 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +100.11219 10585697.0 +102.09142 415934.0 +126.12786 286929.0 +144.13857 10367585.0 +END IONS + +BEGIN IONS +SCANNUMBER=8797 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C18H24N3OCl +INCHIKEY=ZZYSLNWGKKDOML-UHFFFAOYSA-N +INCHI= +SMILES=CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={90.01088: 'Theoretical m/z 90.010502, Mass diff 0 (4.2 ppm), SMILES ClC=CNC, Annotation [C3H6ClN-H]+, Rule of HR True', 91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 105.0702: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 107.08593: 'Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11', 117.02172: 'Theoretical m/z 117.021398, Mass diff 0 (2.75 ppm), SMILES ClC=1C=NN(C1)C, Annotation [C4H5ClN2+H]+, Rule of HR True', 117.06997: 'Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True', 119.0857: 'Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True', 130.02946: 'Theoretical m/z 130.029221, Mass diff 0 (1.84 ppm), SMILES ClC1=CNN=C1CC, Annotation [C5H7ClN2]+, Rule of HR False', 131.08559: 'Theoretical m/z 131.085519, Mass diff 0 (0.54 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True', 132.09351: 'Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False', 145.05318: 'Theoretical m/z 145.052702, Mass diff 0 (3.3 ppm), SMILES ClC1=CN(N=C1CC)C, Annotation [C6H9ClN2+H]+, Rule of HR True', 145.10149: 'Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13', 147.11679: 'Theoretical m/z 147.116825, Mass diff 0 (0.24 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True', 171.03239: 'Theoretical m/z 171.031971, Mass diff 0 (2.45 ppm), SMILES O=CC1=C(Cl)C(=NN1C)CC, Annotation [C7H9ClN2O-H]+, Rule of HR True', 188.05853: 'Theoretical m/z 188.058515, Mass diff 0 (0.08 ppm), SMILES O=C(N)C1=C(Cl)C(=NN1C)CC, Annotation [C7H10ClN3O+H]+, Rule of HR True', 200.05861: 'Theoretical m/z 200.058521, Mass diff 0 (0.45 ppm), SMILES O=C(NC)C1=C(Cl)C(=NN1C)CC, Annotation [C8H12ClN3O-H]+, Rule of HR True', 334.16821: 'Theoretical m/z 334.168074, Mass diff 0 (0.41 ppm), SMILES O=C(NCC1=CC=C(C=C1)C(C)(C)C)C2=C(Cl)C(=NN2C)CC, Annotation [C18H24ClN3O+H]+, Rule of HR True'} +NUM_PEAKS=17 +COMPOUND_NAME=Tebufenpyrad +RETENTION_TIME=7.223254 +PRECURSOR_MZ=334.1692 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +90.01088 682936.0 +91.05441 694638.0 +105.0702 2926113.0 +107.08593 482744.0 +117.02172 17275010.0 +117.06997 1213127.0 +119.0857 4335492.0 +130.02946 271510.0 +131.08559 179894.0 +132.09351 4494128.0 +145.05318 15327344.0 +145.10149 224176.0 +147.11679 8812113.0 +171.03239 1499108.0 +188.05853 456215.0 +200.05861 396435.0 +334.16821 933979.0 +END IONS + +BEGIN IONS +SCANNUMBER=2214 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C10H19N5O +INCHIKEY=BCQMBFHBDZVHKU-UHFFFAOYSA-N +INCHI= +SMILES=CCN=c1nc([nH]c(n1)OC)NC(C)(C)C +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 85.07622: 'Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True', 86.03511: 'Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O', 96.05572: 'Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True', 97.03974: 'Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True', 99.06665: 'Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4', 100.05066: 'Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3', 114.06643: 'Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True', 128.08185: 'Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True', 142.07253: 'Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True', 168.0881: 'Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True', 170.10394: 'Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True', 184.11964: 'Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True'} +NUM_PEAKS=16 +COMPOUND_NAME=Terbumeton_1 +RETENTION_TIME=3.185351 +PRECURSOR_MZ=226.1667 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +85.05116 254026.0 +85.07622 1248785.0 +86.03511 7693232.0 +96.05572 2045746.0 +97.03974 2776563.0 +99.06665 1175450.0 +100.05066 9824308.0 +110.04619 496522.0 +110.0716 223643.0 +114.06643 4195590.0 +128.08185 3094754.0 +138.07761 783556.0 +142.07253 19868644.0 +168.0881 278497.0 +170.10394 12296676.0 +184.11964 1858746.0 +END IONS + +BEGIN IONS +SCANNUMBER=2376 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C10H19N5O +INCHIKEY=BCQMBFHBDZVHKU-UHFFFAOYSA-N +INCHI= +SMILES=CCN=c1nc([nH]c(n1)OC)NC(C)(C)C +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 85.07622: 'Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True', 86.03511: 'Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O', 96.05572: 'Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True', 97.03974: 'Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True', 99.06665: 'Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4', 100.05066: 'Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3', 113.0825: 'Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True', 114.06643: 'Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True', 125.0461: 'Theoretical m/z 125.045787, Mass diff 0 (2.5 ppm), SMILES N=C1N=CNC(=N1)OC, Annotation [C4H6N4O-H]+, Rule of HR True', 127.09787: 'Theoretical m/z 127.098371, Mass diff 0 (0 ppm), Formula C5H11N4', 128.08185: 'Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True', 142.07253: 'Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True', 153.07755: 'Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES N1=CNC(=NC1=NCC)OC, Annotation [C6H10N4O-H]+, Rule of HR True', 168.0881: 'Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True', 170.10394: 'Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True', 184.11964: 'Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True', 226.16615: 'Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(N=C(NC1OC)NC(C)(C)C)=NCC, Annotation [C10H19N5O+H]+, Rule of HR True'} +NUM_PEAKS=22 +COMPOUND_NAME=Terbumeton_2 +RETENTION_TIME=3.288845 +PRECURSOR_MZ=226.1663 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +85.05116 203704.0 +85.07622 1795800.0 +86.03511 4360152.0 +96.05572 3992152.0 +97.03974 3296917.0 +99.06665 489124.0 +100.05066 11922340.0 +110.04619 311190.0 +110.0716 143123.0 +113.0825 152844.0 +114.06643 5615716.0 +125.0461 170765.0 +127.09787 169642.0 +128.08185 4145137.0 +129.0112 167032.0 +138.07761 953215.0 +142.07253 8482599.0 +153.07755 208846.0 +168.0881 343548.0 +170.10394 12923365.0 +184.11964 137608.0 +226.16615 243943.0 +END IONS + +BEGIN IONS +SCANNUMBER=4753 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C14H16N3O2Cl +INCHIKEY=WURBVZBTWMNKQT-ZDUSSCGKSA-N +INCHI= +SMILES=O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 93.03366: 'Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True', 94.04145: 'Theoretical m/z 94.041314, Mass diff 0 (1.45 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False', 95.04928: 'Theoretical m/z 95.049139, Mass diff 0 (1.48 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 103.03109: 'Theoretical m/z 103.031453, Mass diff 0 (0 ppm), Formula C5H8Cl', 105.04505: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 107.04936: 'Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O', 109.0651: 'Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O', 110.03504: 'Theoretical m/z 110.034885, Mass diff 0 (1.41 ppm), SMILES O=CCN1N=CN=C1, Annotation [C4H5N3O-H]+, Rule of HR True', 110.99978: 'Theoretical m/z 110.999607, Mass diff 0 (1.56 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl-H]+, Rule of HR True', 111.04436: 'Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2', 113.0154: 'Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True', 119.04944: 'Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O', 119.06059: 'Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2', 120.05734: 'Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O', 121.03985: 'Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O', 125.01533: 'Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl', 126.99488: 'Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True', 127.03099: 'Theoretical m/z 127.031453, Mass diff 0 (0 ppm), Formula C7H8Cl', 129.01041: 'Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True', 133.10155: 'Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 139.00583: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2', 141.0105: 'Theoretical m/z 141.010166, Mass diff 0 (2.37 ppm), SMILES ClC1=CC=C(OC)C=C1, Annotation [C7H7ClO-H]+, Rule of HR True', 146.07265: 'Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O', 147.08089: 'Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O', 155.02592: 'Theoretical m/z 155.026368, Mass diff 0 (0 ppm), Formula C8H8ClO', 159.02092: 'Theoretical m/z 159.021282, Mass diff 0 (0 ppm), Formula C7H8ClO2', 161.09631: 'Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O', 175.07544: 'Theoretical m/z 175.075905, Mass diff 0 (0 ppm), Formula C11H11O2', 190.09877: 'Theoretical m/z 190.098837, Mass diff 0 (0.35 ppm), SMILES O=C(COC=1C=CC=CC1)C(C)(C)C, Annotation [C12H16O2-2H]+, Rule of HR False', 197.073: 'Theoretical m/z 197.073318, Mass diff 0 (0 ppm), Formula C11H14ClO'} +NUM_PEAKS=34 +COMPOUND_NAME=Triadimefon +RETENTION_TIME=6.495691 +PRECURSOR_MZ=294.101 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +91.05441 220380.0 +93.03366 110759.0 +94.04145 226678.0 +95.04928 293143.0 +98.99973 2161492.0 +103.03109 47635.0 +105.04505 158971.0 +107.04936 77343.0 +109.0651 56624.0 +110.03504 91263.0 +110.99978 78358.0 +111.04436 239293.0 +113.0154 1133437.0 +119.04944 129126.0 +119.06059 60561.0 +120.05734 170448.0 +121.03985 123630.0 +125.01533 88037.0 +126.99488 4331208.0 +127.03099 234800.0 +129.01041 2984985.0 +133.10155 53571.0 +137.01562 52817.0 +139.00583 1903109.0 +141.0105 4051184.0 +146.07265 75724.0 +147.08089 154110.0 +155.02592 1609516.0 +159.02092 270169.0 +161.09631 105167.0 +173.50877 58953.0 +175.07544 124355.0 +190.09877 46793.0 +197.073 124633.0 +END IONS + +BEGIN IONS +SCANNUMBER=8085 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C20H19N2O4F3 +INCHIKEY=ONCZDRURRATYFI-UHFFFAOYSA-N +INCHI= +SMILES=CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={89.03905: 'Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5', 91.05465: 'Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 105.07049: 'Theoretical m/z 105.070425, Mass diff -0.001 (0 ppm), Formula C8H9', 116.05004: 'Theoretical m/z 116.049478, Mass diff 0.001 (4.84 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-3H]+, Rule of HR True', 117.05774: 'Theoretical m/z 117.057303, Mass diff 0 (3.73 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-2H]+, Rule of HR False', 118.06553: 'Theoretical m/z 118.065128, Mass diff 0 (3.41 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-H]+, Rule of HR True', 119.04944: 'Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O', 130.06567: 'Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N', 131.07352: 'Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N', 132.04504: 'Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True', 132.08128: 'Theoretical m/z 132.081324, Mass diff -0.001 (0 ppm), Formula C9H10N', 134.06033: 'Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True', 145.02644: 'Theoretical m/z 145.025959, Mass diff 0 (3.32 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True', 146.06033: 'Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-3H]+, Rule of HR True', 147.06844: 'Theoretical m/z 147.067862, Mass diff 0.001 (3.93 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-2H]+, Rule of HR False', 163.03706: 'Theoretical m/z 163.037074, Mass diff -0.001 (0 ppm), Formula C7H6F3O', 173.03255: 'Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2', 186.05302: 'Theoretical m/z 186.052509, Mass diff 0.001 (2.75 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)C, Annotation [C9H8F3N-H]+, Rule of HR True', 206.08214: 'Theoretical m/z 206.081165, Mass diff 0.001 (4.73 ppm), SMILES O=C(OC)C(=NOC)C=1C=CC=CC1C, Annotation [C11H13NO3-H]+, Rule of HR True'} +NUM_PEAKS=20 +COMPOUND_NAME=Trifloxystrobin +RETENTION_TIME=7.117416 +PRECURSOR_MZ=409.1378 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +89.03905 311273.0 +91.05465 552137.0 +105.07049 281496.0 +116.05004 3644672.0 +117.05774 1059431.0 +118.06553 996646.0 +119.04944 261371.0 +130.06567 752094.0 +131.07352 3968814.0 +132.04504 549533.0 +132.08128 1313192.0 +134.06033 476020.0 +145.02644 9201794.0 +146.06033 1786913.0 +147.06844 435652.0 +161.0475 625467.0 +163.03706 449951.0 +173.03255 3885334.0 +186.05302 16153518.0 +206.08214 362046.0 +END IONS + +BEGIN IONS +SCANNUMBER=7511 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C14H16Cl3NO2 +INCHIKEY=SOUGWDPPRBKJEX-AWEZNQCLSA-N +INCHI= +SMILES=CCC(C(=O)CCl)(N=C(c1cc(Cl)c(c(c1)Cl)C)O)C +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={122.99966: 'Theoretical m/z 122.999605, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True', 158.97681: 'Theoretical m/z 158.976276, Mass diff 0.001 (3.36 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2-H]+, Rule of HR True', 160.99211: 'Theoretical m/z 160.991926, Mass diff 0 (1.14 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2+H]+, Rule of HR True', 176.98717: 'Theoretical m/z 176.986845, Mass diff 0 (1.84 ppm), SMILES ClC=1C=C(Cl)C=C(C1)CO, Annotation [C7H6Cl2O+H]+, Rule of HR True', 186.97179: 'Theoretical m/z 186.971745, Mass diff -0.001 (0 ppm), Formula C8H5Cl2O', 203.99802: 'Theoretical m/z 203.99774, Mass diff 0 (1.37 ppm), SMILES ClC=1C=C(C=C(Cl)C1C)C(=N)O, Annotation [C8H7Cl2NO+H]+, Rule of HR True'} +NUM_PEAKS=7 +COMPOUND_NAME=Zoxamide +RETENTION_TIME=7.042906 +PRECURSOR_MZ=336.0327 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +122.99966 189624.0 +158.97681 2350836.0 +160.99211 84080.0 +176.98717 132424.0 +186.97179 7551578.0 +186.98138 1310863.0 +203.99802 105210.0 +END IONS + +BEGIN IONS +SCANNUMBER=10658 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C15H8NOCl2F +INCHIKEY=WRPIRSINYZBGPK-UHFFFAOYSA-N +INCHI= +SMILES=Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={113.04024: 'Theoretical m/z 113.039717, Mass diff 0.001 (4.63 ppm), SMILES FC1=CC=C(O)C=C1, Annotation [C6H5FO+H]+, Rule of HR True', 123.00003: 'Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl', 133.05254: 'Theoretical m/z 133.052764, Mass diff 0 (0 ppm), Formula C8H7NO', 150.01109: 'Theoretical m/z 150.011052, Mass diff -0.001 (0 ppm), Formula C8H5ClN', 162.01112: 'Theoretical m/z 162.010502, Mass diff 0.001 (3.82 ppm), SMILES ClC1=CC=C2C=CC=NC2=C1, Annotation [C9H6ClN-H]+, Rule of HR True', 168.02145: 'Theoretical m/z 168.021617, Mass diff 0 (0 ppm), Formula C8H7ClNO', 183.97221: 'Theoretical m/z 183.972079, Mass diff -0.001 (0 ppm), Formula C8H4Cl2N', 184.97952: 'Theoretical m/z 184.979417, Mass diff -0.001 (0 ppm), Formula C11H2ClO', 196.98022: 'Theoretical m/z 196.979356, Mass diff 0.001 (4.39 ppm), SMILES ClC1=CC(Cl)=C2C=CC=NC2=C1, Annotation [C9H5Cl2N]+, Rule of HR False', 210.0717: 'Theoretical m/z 210.071903, Mass diff 0 (0 ppm), Formula C14H9FN', 213.98238: 'Theoretical m/z 213.982099, Mass diff 0 (1.31 ppm), SMILES ClC=1C=C(Cl)C2=C(O)C=CN=C2C1, Annotation [C9H5Cl2NO+H]+, Rule of HR True', 217.02182: 'Theoretical m/z 217.022031, Mass diff 0 (0 ppm), Formula C13H7ClF', 219.02536: 'Theoretical m/z 219.024618, Mass diff -0.001 (0 ppm), Formula C15H4FO', 238.06659: 'Theoretical m/z 238.066272, Mass diff 0 (1.33 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=CC=CC32)C=C1, Annotation [C15H10FNO-H]+, Rule of HR True', 244.03317: 'Theoretical m/z 244.03293, Mass diff -0.001 (0 ppm), Formula C14H8ClFN', 254.03786: 'Theoretical m/z 254.036716, Mass diff 0.001 (4.5 ppm), SMILES ClC=1C=CC=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H10ClNO-H]+, Rule of HR True', 272.02798: 'Theoretical m/z 272.027301, Mass diff 0.001 (2.49 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=CC32)C=C1, Annotation [C15H9ClFNO-H]+, Rule of HR True', 280.00934: 'Theoretical m/z 280.009608, Mass diff 0 (0 ppm), Formula C14H9Cl2FN', 287.99789: 'Theoretical m/z 287.99776, Mass diff 0 (0.45 ppm), SMILES ClC=1C=C(Cl)C=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H9Cl2NO-H]+, Rule of HR True', 308.00415: 'Theoretical m/z 308.003981, Mass diff 0 (0.55 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=C(Cl)C32)C=C1, Annotation [C15H8Cl2FNO+H]+, Rule of HR True'} +NUM_PEAKS=28 +COMPOUND_NAME=Quinoxyfen +RETENTION_TIME=7.693292 +PRECURSOR_MZ=308.0046 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +113.04024 951160.0 +123.00003 519051.0 +123.03591 2234640.0 +133.05254 505534.0 +150.01109 1173838.0 +162.01112 4388227.0 +168.02145 1536952.0 +178.01723 957090.0 +183.97221 586345.0 +184.97952 1042789.0 +196.98022 34758736.0 +209.06372 991608.0 +210.0717 743797.0 +212.97452 543051.0 +213.98238 16892596.0 +217.02182 350576.0 +219.02536 368183.0 +225.03487 908834.0 +237.05934 2476225.0 +238.06659 390133.0 +244.03317 3467599.0 +245.04095 5069296.0 +253.02917 653474.0 +254.03786 417640.0 +272.02798 14312807.0 +280.00934 1380984.0 +287.99789 1053238.0 +308.00415 16622164.0 +END IONS + +BEGIN IONS +SCANNUMBER=10564 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C23H22O6 +INCHIKEY=JUVIOZPCNVVQFO-NDXORKPFSA-N +INCHI= +SMILES=COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 94.04169: 'Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False', 95.04953: 'Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 96.05724: 'Theoretical m/z 96.057515, Mass diff 0 (0 ppm), Formula C6H8O', 103.05439: 'Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7', 105.0702: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 107.04936: 'Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True', 108.05726: 'Theoretical m/z 108.056969, Mass diff 0 (2.69 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O]+, Rule of HR False', 109.0651: 'Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O+H]+, Rule of HR True', 115.05464: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 118.04178: 'Theoretical m/z 118.041319, Mass diff 0 (3.9 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-2H]+, Rule of HR False', 119.04944: 'Theoretical m/z 119.049144, Mass diff 0 (2.48 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-H]+, Rule of HR True', 119.0857: 'Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11', 121.06523: 'Theoretical m/z 121.064794, Mass diff 0 (3.6 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O+H]+, Rule of HR True', 122.03665: 'Theoretical m/z 122.036231, Mass diff 0 (3.44 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-2H]+, Rule of HR False', 123.04434: 'Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-H]+, Rule of HR True', 124.05232: 'Theoretical m/z 124.051881, Mass diff 0 (3.54 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2]+, Rule of HR False', 125.05998: 'Theoretical m/z 125.059706, Mass diff 0 (2.19 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2+H]+, Rule of HR True', 128.06239: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 131.04935: 'Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O', 132.05725: 'Theoretical m/z 132.057515, Mass diff 0 (0 ppm), Formula C9H8O', 133.02864: 'Theoretical m/z 133.028411, Mass diff 0 (1.72 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-5H]+, Rule of HR True', 133.06488: 'Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O', 135.04427: 'Theoretical m/z 135.044061, Mass diff 0 (1.55 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-3H]+, Rule of HR True', 135.08092: 'Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O', 136.05228: 'Theoretical m/z 136.051886, Mass diff 0 (2.9 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-2H]+, Rule of HR False', 137.05997: 'Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-H]+, Rule of HR True', 139.07579: 'Theoretical m/z 139.075361, Mass diff 0 (3.08 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2+H]+, Rule of HR True', 141.07028: 'Theoretical m/z 141.069869, Mass diff 0 (2.91 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-5H]+, Rule of HR True', 143.08594: 'Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-3H]+, Rule of HR True', 145.0649: 'Theoretical m/z 145.064792, Mass diff 0 (0.74 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O-H]+, Rule of HR True', 147.04451: 'Theoretical m/z 147.044056, Mass diff 0 (3.09 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2-H]+, Rule of HR True', 147.08089: 'Theoretical m/z 147.080442, Mass diff 0 (3.04 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O+H]+, Rule of HR True', 148.0522: 'Theoretical m/z 148.051881, Mass diff 0 (2.16 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2]+, Rule of HR False', 149.02341: 'Theoretical m/z 149.023315, Mass diff 0 (0.64 ppm), SMILES OC1=CC=C(OC)C=C1OC, Annotation [C8H10O3-5H]+, Rule of HR True', 149.06003: 'Theoretical m/z 149.059706, Mass diff 0 (2.18 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2+H]+, Rule of HR True', 150.06783: 'Theoretical m/z 150.06808, Mass diff 0 (0 ppm), Formula C9H10O2', 151.03905: 'Theoretical m/z 151.038965, Mass diff 0 (0.57 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-3H]+, Rule of HR True', 151.07541: 'Theoretical m/z 151.075905, Mass diff 0 (0 ppm), Formula C9H11O2', 152.04688: 'Theoretical m/z 152.04679, Mass diff 0 (0.59 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-2H]+, Rule of HR False', 153.05467: 'Theoretical m/z 153.054615, Mass diff 0 (0.36 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-H]+, Rule of HR True', 155.0705: 'Theoretical m/z 155.070265, Mass diff 0 (1.52 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3+H]+, Rule of HR True', 155.08604: 'Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11', 157.06509: 'Theoretical m/z 157.064798, Mass diff 0 (1.86 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O-3H]+, Rule of HR True', 157.10156: 'Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13', 159.0446: 'Theoretical m/z 159.044061, Mass diff 0.001 (3.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-3H]+, Rule of HR True', 160.05222: 'Theoretical m/z 160.051886, Mass diff 0 (2.09 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-2H]+, Rule of HR False', 161.02338: 'Theoretical m/z 161.023324, Mass diff 0 (0.35 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-3H]+, Rule of HR True', 161.0601: 'Theoretical m/z 161.059711, Mass diff 0 (2.41 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-H]+, Rule of HR True', 161.09631: 'Theoretical m/z 161.096098, Mass diff 0 (1.32 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O+H]+, Rule of HR True', 162.0676: 'Theoretical m/z 162.067536, Mass diff 0 (0.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2]+, Rule of HR False', 163.03929: 'Theoretical m/z 163.038974, Mass diff 0 (1.94 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-H]+, Rule of HR True', 163.07561: 'Theoretical m/z 163.075361, Mass diff 0 (1.53 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2+H]+, Rule of HR True', 164.04738: 'Theoretical m/z 164.046795, Mass diff 0.001 (3.57 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-4H]+, Rule of HR False', 165.05518: 'Theoretical m/z 165.05462, Mass diff 0.001 (3.39 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-3H]+, Rule of HR True', 165.09103: 'Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES O(C1=CC=C2C(OCCC2)=C1)C, Annotation [C10H12O2+H]+, Rule of HR True', 167.03391: 'Theoretical m/z 167.034434, Mass diff 0 (0 ppm), Formula C8H7O4', 167.07042: 'Theoretical m/z 167.07027, Mass diff 0 (0.9 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-H]+, Rule of HR True', 169.06497: 'Theoretical m/z 169.064788, Mass diff 0 (1.08 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-5H]+, Rule of HR True', 171.0444: 'Theoretical m/z 171.044061, Mass diff 0 (1.98 ppm), SMILES O=CC1=CC=C2OC(C=C)CC2=C1, Annotation [C11H10O2-3H]+, Rule of HR True', 171.08104: 'Theoretical m/z 171.080438, Mass diff 0.001 (3.52 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-3H]+, Rule of HR True', 173.06004: 'Theoretical m/z 173.059701, Mass diff 0 (1.96 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-3H]+, Rule of HR True', 174.06767: 'Theoretical m/z 174.067526, Mass diff 0 (0.83 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-2H]+, Rule of HR False', 175.03938: 'Theoretical m/z 175.038975, Mass diff 0 (2.31 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-7H]+, Rule of HR True', 175.07544: 'Theoretical m/z 175.075351, Mass diff 0 (0.51 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-H]+, Rule of HR True', 176.04684: 'Theoretical m/z 176.046801, Mass diff 0 (0.22 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-6H]+, Rule of HR False', 177.05479: 'Theoretical m/z 177.054626, Mass diff 0 (0.93 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-5H]+, Rule of HR True', 178.0625: 'Theoretical m/z 178.062451, Mass diff 0 (0.28 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-4H]+, Rule of HR False', 179.07047: 'Theoretical m/z 179.070276, Mass diff 0 (1.09 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-3H]+, Rule of HR True', 181.04948: 'Theoretical m/z 181.050084, Mass diff 0 (0 ppm), Formula C9H9O4', 183.08076: 'Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O', 185.05991: 'Theoretical m/z 185.059701, Mass diff 0 (1.13 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2-3H]+, Rule of HR True', 185.09641: 'Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O', 187.03905: 'Theoretical m/z 187.038965, Mass diff 0 (0.46 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-3H]+, Rule of HR True', 189.05499: 'Theoretical m/z 189.054615, Mass diff 0 (1.99 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-H]+, Rule of HR True', 189.09126: 'Theoretical m/z 189.091001, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2+H]+, Rule of HR True', 191.07039: 'Theoretical m/z 191.070276, Mass diff 0 (0.6 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-3H]+, Rule of HR True', 193.04977: 'Theoretical m/z 193.049539, Mass diff 0 (1.2 ppm), SMILES OC=1C=C2C(OCC(O)C2)=CC1OC, Annotation [C10H12O4-3H]+, Rule of HR True', 193.0865: 'Theoretical m/z 193.085926, Mass diff 0.001 (2.97 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-H]+, Rule of HR True', 195.08057: 'Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O', 197.05963: 'Theoretical m/z 197.059712, Mass diff 0 (0.42 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-7H]+, Rule of HR True', 198.06796: 'Theoretical m/z 198.067537, Mass diff 0 (2.13 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-6H]+, Rule of HR False', 199.07576: 'Theoretical m/z 199.075362, Mass diff 0 (2 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-5H]+, Rule of HR True', 201.09085: 'Theoretical m/z 201.091012, Mass diff 0 (0.81 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-3H]+, Rule of HR True', 203.07065: 'Theoretical m/z 203.07027, Mass diff 0 (1.87 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1O, Annotation [C12H12O3-H]+, Rule of HR True', 205.0499: 'Theoretical m/z 205.049529, Mass diff 0 (1.81 ppm), SMILES O=CC(C=1C=C(OC)C(OC)=CC1O)C, Annotation [C11H14O4-5H]+, Rule of HR True', 211.07547: 'Theoretical m/z 211.075352, Mass diff 0 (0.56 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-7H]+, Rule of HR True', 213.05545: 'Theoretical m/z 213.05462, Mass diff 0.001 (3.9 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OCC1, Annotation [C13H12O3-3H]+, Rule of HR True', 213.09134: 'Theoretical m/z 213.091003, Mass diff 0 (1.58 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-5H]+, Rule of HR True', 219.06538: 'Theoretical m/z 219.065179, Mass diff 0 (0.92 ppm), SMILES O=CC1C2=CC(OC)=C(OC)C=C2OCC1, Annotation [C12H14O4-3H]+, Rule of HR True', 223.07542: 'Theoretical m/z 223.075352, Mass diff 0 (0.3 ppm), SMILES O=C(C1=CC=C2OC(C(=C)C)CC2=C1)CCC, Annotation [C15H18O2-7H]+, Rule of HR True', 226.06303: 'Theoretical m/z 226.062451, Mass diff 0.001 (2.56 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-4H]+, Rule of HR False', 229.08595: 'Theoretical m/z 229.085926, Mass diff 0 (0.11 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-H]+, Rule of HR True', 241.08595: 'Theoretical m/z 241.085916, Mass diff 0 (0.14 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1, Annotation [C15H16O3-3H]+, Rule of HR True', 309.07611: 'Theoretical m/z 309.075738, Mass diff 0 (1.2 ppm), SMILES O=C1C=2C=CC=CC2OC3COC4=CC(OC)=C(OC)C=C4C13, Annotation [C18H16O5-3H]+, Rule of HR True', 319.09708: 'Theoretical m/z 319.097034, Mass diff -0.001 (0 ppm), Formula C20H15O4', 321.11215: 'Theoretical m/z 321.112684, Mass diff 0 (0 ppm), Formula C20H17O4', 331.09756: 'Theoretical m/z 331.09649, Mass diff 0.001 (3.23 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-3H]+, Rule of HR True', 333.11328: 'Theoretical m/z 333.11214, Mass diff 0.001 (3.42 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-H]+, Rule of HR True', 335.12769: 'Theoretical m/z 335.12779, Mass diff 0 (0.3 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4+H]+, Rule of HR True', 337.1073: 'Theoretical m/z 337.107049, Mass diff 0 (0.74 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C20H20O5-3H]+, Rule of HR True', 347.091: 'Theoretical m/z 347.091394, Mass diff 0 (1.13 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-3H]+, Rule of HR True', 349.10764: 'Theoretical m/z 349.107044, Mass diff 0.001 (1.71 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-H]+, Rule of HR True', 377.13797: 'Theoretical m/z 377.13836, Mass diff 0 (1.03 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C23H24O5-3H]+, Rule of HR True'} +NUM_PEAKS=118 +COMPOUND_NAME=Rotenone +RETENTION_TIME=7.674882 +PRECURSOR_MZ=395.1498 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +91.05441 20240.0 +94.04169 8976.0 +95.04953 15733.0 +96.05724 5644.0 +103.05439 9409.0 +105.04505 12948.0 +105.0702 18947.0 +107.04936 14407.0 +108.05726 28276.0 +109.0651 27746.0 +115.05464 7748.0 +118.04178 6690.0 +119.04944 11358.0 +119.0857 16350.0 +121.06523 31422.0 +122.03665 11422.0 +123.04434 5563.0 +124.05232 66924.0 +125.05998 10770.0 +128.06239 12472.0 +129.07021 21798.0 +131.04935 9618.0 +132.05725 6374.0 +133.02864 9569.0 +133.06488 59218.0 +135.04427 48791.0 +135.08092 12734.0 +136.05228 31669.0 +137.05997 22461.0 +139.07579 190263.0 +141.07028 6275.0 +142.07797 14608.0 +143.08594 13615.0 +144.05733 5067.0 +145.0649 8486.0 +147.04451 61525.0 +147.08089 94625.0 +148.0522 39063.0 +149.02341 19610.0 +149.06003 21143.0 +150.06783 16274.0 +151.03905 10391.0 +151.07541 203001.0 +152.04688 7942.0 +152.06248 13044.0 +153.05467 9160.0 +155.0705 50109.0 +155.08604 5247.0 +157.06509 11481.0 +157.10156 7250.0 +159.0446 58047.0 +160.05222 12860.0 +161.02338 80194.0 +161.0601 108267.0 +161.09631 10911.0 +162.0676 99660.0 +163.03929 24087.0 +163.07561 12092.0 +164.04738 8000.0 +165.05518 11042.0 +165.06599 31937.0 +165.09103 67666.0 +167.03391 16070.0 +167.07042 68033.0 +167.08607 14650.0 +169.06497 20549.0 +170.07298 47466.0 +171.0444 8000.0 +171.08104 35499.0 +173.06004 17137.0 +174.06767 6932.0 +175.03938 17059.0 +175.07544 21766.0 +176.04684 21189.0 +177.05479 232262.0 +178.05867 5911.0 +178.0625 25475.0 +179.07047 162479.0 +181.04948 12121.0 +183.08076 4979.0 +185.05991 48654.0 +185.09641 26209.0 +187.03905 10827.0 +188.04747 5292.0 +189.05499 13091.0 +189.09126 53174.0 +191.07039 460509.0 +192.07661 134602.0 +192.07805 420800.0 +193.04977 5384.0 +193.0865 52606.0 +195.08057 343831.0 +197.05963 10859.0 +198.06796 244073.0 +199.07576 11375.0 +201.09085 5454.0 +203.07065 271508.0 +205.0499 11121.0 +211.07547 11767.0 +213.05545 8031.0 +213.09134 496635.0 +219.06538 18652.0 +220.07301 15899.0 +223.07542 20667.0 +226.06303 9493.0 +229.08595 8069.0 +241.08595 34858.0 +309.07611 9652.0 +319.09708 7916.0 +321.11215 19786.0 +331.09756 10399.0 +333.11328 6140.0 +334.08463 6723.0 +335.12769 6532.0 +337.1073 11225.0 +347.091 7782.0 +349.10764 9303.0 +377.13797 5836.0 +END IONS + +BEGIN IONS +SCANNUMBER=2214 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C10H19N5O +INCHIKEY=ZJMZZNVGNSWOOM-ZETCQYMHSA-N +INCHI= +SMILES=CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1 +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 85.07622: 'Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True', 86.03511: 'Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O', 96.05572: 'Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True', 97.03974: 'Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True', 99.06665: 'Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4', 100.05066: 'Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3', 114.06643: 'Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True', 128.08185: 'Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True', 142.07253: 'Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True', 168.0881: 'Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True', 170.10394: 'Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True', 184.11964: 'Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True'} +NUM_PEAKS=16 +COMPOUND_NAME=Secbumeton_1 +RETENTION_TIME=3.185351 +PRECURSOR_MZ=226.1667 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +85.05116 254026.0 +85.07622 1248785.0 +86.03511 7693232.0 +96.05572 2045746.0 +97.03974 2776563.0 +99.06665 1175450.0 +100.05066 9824308.0 +110.04619 496522.0 +110.0716 223643.0 +114.06643 4195590.0 +128.08185 3094754.0 +138.07761 783556.0 +142.07253 19868644.0 +168.0881 278497.0 +170.10394 12296676.0 +184.11964 1858746.0 +END IONS + +BEGIN IONS +SCANNUMBER=2376 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C10H19N5O +INCHIKEY=ZJMZZNVGNSWOOM-ZETCQYMHSA-N +INCHI= +SMILES=CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1 +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 85.07622: 'Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True', 86.03511: 'Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O', 96.05572: 'Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True', 97.03974: 'Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True', 99.06665: 'Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4', 100.05066: 'Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3', 113.0825: 'Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=C(N)NC=NCC, Annotation [C4H10N4-H]+, Rule of HR True', 114.06643: 'Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True', 125.0461: 'Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(OC)NCN1, Annotation [C4H8N4O-3H]+, Rule of HR True', 127.09787: 'Theoretical m/z 127.097822, Mass diff 0 (0.38 ppm), SMILES N1=CNCNC1=NCC, Annotation [C5H10N4+H]+, Rule of HR True', 128.08185: 'Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True', 142.07253: 'Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True', 153.07755: 'Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True', 168.0881: 'Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True', 170.10394: 'Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True', 184.11964: 'Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True', 226.16615: 'Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NCC)NC(=NC(C)CC)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True'} +NUM_PEAKS=22 +COMPOUND_NAME=Secbumeton_2 +RETENTION_TIME=3.288845 +PRECURSOR_MZ=226.1663 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +85.05116 203704.0 +85.07622 1795800.0 +86.03511 4360152.0 +96.05572 3992152.0 +97.03974 3296917.0 +99.06665 489124.0 +100.05066 11922340.0 +110.04619 311190.0 +110.0716 143123.0 +113.0825 152844.0 +114.06643 5615716.0 +125.0461 170765.0 +127.09787 169642.0 +128.08185 4145137.0 +129.0112 167032.0 +138.07761 953215.0 +142.07253 8482599.0 +153.07755 208846.0 +168.0881 343548.0 +170.10394 12923365.0 +184.11964 137608.0 +226.16615 243943.0 +END IONS + +BEGIN IONS +SCANNUMBER=3100 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C18H35NO2 +INCHIKEY=PUYXTUJWRLOUCW-PQUAAJSLSA-N +INCHI= +SMILES=CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={100.11219: 'Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True', 102.09142: 'Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True', 126.12786: 'Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True', 144.13857: 'Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True'} +NUM_PEAKS=4 +COMPOUND_NAME=Spiroxamine_1 +RETENTION_TIME=4.508498 +PRECURSOR_MZ=298.2746 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +100.11219 3396827.0 +102.09142 137060.0 +126.12786 85740.0 +144.13857 3215019.0 +END IONS + +BEGIN IONS +SCANNUMBER=6504 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C8H6N2OS2 +INCHIKEY=UELITFHSCLAHKR-UHFFFAOYSA-N +INCHI= +SMILES=CSC(=O)c1cccc2c1snn2 +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={90.96726: 'Theoretical m/z 90.967617, Mass diff 0 (0 ppm), Formula C2H3S2', 91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 95.04928: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 104.02592: 'Theoretical m/z 104.025664, Mass diff 0 (2.46 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O-2H]+, Rule of HR False', 105.04505: 'Theoretical m/z 105.044727, Mass diff 0 (3.08 ppm), SMILES N=NC=1C=CC=CC1, Annotation [C6H6N2-H]+, Rule of HR True', 106.99528: 'Theoretical m/z 106.994996, Mass diff 0 (2.65 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-3H]+, Rule of HR True', 109.0107: 'Theoretical m/z 109.010646, Mass diff 0 (0.49 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True', 111.02646: 'Theoretical m/z 111.026297, Mass diff 0 (1.47 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S+H]+, Rule of HR True', 121.01091: 'Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S', 134.99037: 'Theoretical m/z 134.989908, Mass diff 0 (3.43 ppm), SMILES O=C(S)C=1C=CC=CC1, Annotation [C7H6OS-3H]+, Rule of HR True', 152.98305: 'Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2', 210.99977: 'Theoretical m/z 210.999433, Mass diff 0 (1.6 ppm), SMILES O=C(SC)C1=CC=CC=2N=NSC21, Annotation [C8H6N2OS2+H]+, Rule of HR True'} +NUM_PEAKS=19 +COMPOUND_NAME=Acibenzolar-S-methyl +RETENTION_TIME=7.209623 +PRECURSOR_MZ=210.9997 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +90.96726 85952.0 +91.05441 657143.0 +95.04928 118440.0 +96.00319 401311.0 +104.02592 176500.0 +105.04505 89136.0 +106.99528 418903.0 +108.00302 780675.0 +109.0107 470651.0 +111.02646 108320.0 +121.01091 958564.0 +122.01855 285730.0 +134.99037 663158.0 +135.99904 120240.0 +136.00926 5947453.0 +139.97499 2000969.0 +152.98305 216362.0 +167.97003 464522.0 +210.99977 327401.0 +END IONS + +BEGIN IONS +SCANNUMBER=3267 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C13H24N4O3S +INCHIKEY=DSKJPMWIHSOYEA-UHFFFAOYSA-N +INCHI= +SMILES=CCCCc1c(C)[nH]c(=NCC)nc1OS(=O)(=O)N(C)C +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={86.07153: 'Theoretical m/z 86.07127, Mass diff 0 (3.02 ppm), SMILES N(=C(N)N)CC, Annotation [C3H9N3-H]+, Rule of HR True', 93.07003: 'Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9', 95.06072: 'Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2', 95.08585: 'Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True', 96.04461: 'Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO', 96.08099: 'Theoretical m/z 96.080774, Mass diff 0 (2.25 ppm), SMILES NC=CCCCC, Annotation [C6H13N-3H]+, Rule of HR True', 97.03999: 'Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True', 98.06032: 'Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO', 107.07314: 'Theoretical m/z 107.073499, Mass diff 0 (0 ppm), Formula C7H9N', 108.01175: 'Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True', 109.0761: 'Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True', 110.06014: 'Theoretical m/z 110.060042, Mass diff 0 (0.89 ppm), SMILES N=C(O)CCCCC, Annotation [C6H13NO-5H]+, Rule of HR True', 110.0716: 'Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3', 110.09671: 'Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True', 120.081: 'Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True', 122.07138: 'Theoretical m/z 122.071273, Mass diff 0 (0.88 ppm), SMILES N(=C)C(=NCC)NCC, Annotation [C6H13N3-5H]+, Rule of HR True', 122.09673: 'Theoretical m/z 122.096422, Mass diff 0 (2.53 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True', 123.05569: 'Theoretical m/z 123.055838, Mass diff 0 (0 ppm), Formula C6H7N2O', 123.09197: 'Theoretical m/z 123.091676, Mass diff 0 (2.39 ppm), SMILES N(=CNC(=CC)C)CC, Annotation [C7H14N2-3H]+, Rule of HR True', 136.0872: 'Theoretical m/z 136.086918, Mass diff 0 (2.08 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3-H]+, Rule of HR True', 138.06628: 'Theoretical m/z 138.066192, Mass diff 0 (0.64 ppm), SMILES OC=NC(=NCC)NCC, Annotation [C6H13N3O-5H]+, Rule of HR True', 138.09154: 'Theoretical m/z 138.091333, Mass diff 0 (1.5 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-3H]+, Rule of HR True', 138.10286: 'Theoretical m/z 138.102568, Mass diff 0 (2.12 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3+H]+, Rule of HR True', 139.12334: 'Theoretical m/z 139.122974, Mass diff 0 (2.63 ppm), SMILES N=CNC(=CCCCC)C, Annotation [C8H16N2-H]+, Rule of HR True', 140.10709: 'Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True', 148.08701: 'Theoretical m/z 148.086923, Mass diff 0 (0.59 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-3H]+, Rule of HR True', 150.10286: 'Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True', 151.12326: 'Theoretical m/z 151.122974, Mass diff 0 (1.89 ppm), SMILES N1=CC(=C(NC1)C)CCCC, Annotation [C9H16N2-H]+, Rule of HR True', 152.08211: 'Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True', 164.08234: 'Theoretical m/z 164.081842, Mass diff 0 (3.04 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-3H]+, Rule of HR True', 165.10242: 'Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES OC1=NCNC(=C1CCCC)C, Annotation [C9H16N2O-3H]+, Rule of HR True', 166.09755: 'Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-H]+, Rule of HR True', 179.12965: 'Theoretical m/z 179.129671, Mass diff -0.001 (0 ppm), Formula C9H15N4', 180.11362: 'Theoretical m/z 180.113132, Mass diff 0 (2.71 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O-H]+, Rule of HR True', 180.14995: 'Theoretical m/z 180.149519, Mass diff 0 (2.39 ppm), SMILES N1=CC(=CNC1=NCC)CCCC, Annotation [C10H17N3+H]+, Rule of HR True', 182.12912: 'Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True', 191.11787: 'Theoretical m/z 191.117889, Mass diff 0 (0.1 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-5H]+, Rule of HR True', 192.14951: 'Theoretical m/z 192.149524, Mass diff 0 (0.07 ppm), SMILES N1=CC(=C(NC1=NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True', 193.13402: 'Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True', 194.12903: 'Theoretical m/z 194.128788, Mass diff 0 (1.25 ppm), SMILES OC1=NC(=NCC)NC=C1CCCC, Annotation [C10H17N3O-H]+, Rule of HR True', 208.14435: 'Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O-H]+, Rule of HR True', 209.17653: 'Theoretical m/z 209.176622, Mass diff 0 (0 ppm), Formula C11H21N4', 210.15997: 'Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True', 224.17574: 'Theoretical m/z 224.176287, Mass diff 0 (0 ppm), Formula C12H22N3O', 237.20732: 'Theoretical m/z 237.207922, Mass diff 0 (0 ppm), Formula C13H25N4', 272.10626: 'Theoretical m/z 272.106342, Mass diff 0 (0.3 ppm), SMILES O=S(=O)OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O3S-H]+, Rule of HR True'} +NUM_PEAKS=55 +COMPOUND_NAME=Bupirimate +RETENTION_TIME=6.076324 +PRECURSOR_MZ=317.1649 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +86.07153 235598.0 +93.07003 108137.0 +95.06072 255743.0 +95.08585 244503.0 +96.04461 1438629.0 +96.08099 127976.0 +97.03999 368735.0 +98.06032 1406789.0 +107.07314 137145.0 +108.01175 7604676.0 +109.0761 227922.0 +110.06014 169356.0 +110.0716 162792.0 +110.09671 354193.0 +120.081 147452.0 +122.07138 411681.0 +122.09673 123475.0 +123.05569 195728.0 +123.09197 115035.0 +124.06344 181991.0 +136.0872 149699.0 +137.05867 120788.0 +137.09485 160672.0 +138.06628 1098460.0 +138.09154 233604.0 +138.10286 398553.0 +139.07446 1057776.0 +139.12334 148466.0 +140.10709 5071826.0 +148.08701 244501.0 +150.10286 2737236.0 +151.07442 131788.0 +151.11079 210989.0 +151.12326 149447.0 +152.08211 600122.0 +164.08234 442472.0 +165.08989 1444691.0 +165.10242 2298446.0 +166.09755 10809536.0 +167.10577 1006139.0 +179.12965 335810.0 +180.11362 538952.0 +180.14995 435438.0 +182.12912 1149384.0 +191.11787 124435.0 +192.14951 246681.0 +193.13402 1395706.0 +194.12903 1925937.0 +208.14435 1874942.0 +209.17653 127377.0 +210.15997 6891096.0 +224.17574 413548.0 +237.20732 1204267.0 +262.08615 349666.0 +272.10626 143082.0 +END IONS + +BEGIN IONS +SCANNUMBER=5627 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C16H23N3OS +INCHIKEY=PRLVTUNWOQKEAI-UHFFFAOYSA-N +INCHI= +SMILES=CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={86.06017: 'Theoretical m/z 86.060039, Mass diff 0 (1.52 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-H]+, Rule of HR True', 95.04928: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 102.03746: 'Theoretical m/z 102.037197, Mass diff 0 (2.58 ppm), SMILES SC=NC(C)C, Annotation [C4H9NS-H]+, Rule of HR True', 102.99629: 'Theoretical m/z 102.996609, Mass diff 0 (0 ppm), Formula C2H3N2OS', 106.06516: 'Theoretical m/z 106.065128, Mass diff 0 (0.3 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-H]+, Rule of HR True', 145.04333: 'Theoretical m/z 145.043008, Mass diff 0 (2.22 ppm), SMILES O=C(NCS)NC(C)C, Annotation [C5H12N2OS-3H]+, Rule of HR True', 208.05412: 'Theoretical m/z 208.053907, Mass diff 0 (1.02 ppm), SMILES O=C1NC(=N)SCN1C=2C=CC=CC2, Annotation [C9H9N3OS+H]+, Rule of HR True'} +NUM_PEAKS=7 +COMPOUND_NAME=Buprofezin +RETENTION_TIME=7.028851 +PRECURSOR_MZ=306.1638 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +86.06017 3955916.0 +95.04928 722739.0 +102.03746 765607.0 +102.99629 1020337.0 +106.06516 49438552.0 +145.04333 786651.0 +208.05412 1036458.0 +END IONS + +BEGIN IONS +SCANNUMBER=2650 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C12H13NO2S +INCHIKEY=GYSSRZJIHXQEHQ-UHFFFAOYSA-N +INCHI= +SMILES=OC(=Nc1ccccc1)C1=C(C)OCCS1 +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={86.99005: 'Theoretical m/z 86.989915, Mass diff 0 (1.55 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True', 89.00569: 'Theoretical m/z 89.005565, Mass diff 0 (1.4 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-H]+, Rule of HR True', 92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 95.04928: 'Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES O(C(=CC)C)CC, Annotation [C6H12O-5H]+, Rule of HR True', 99.02643: 'Theoretical m/z 99.0263, Mass diff 0 (1.31 ppm), SMILES S(C=CC)CC, Annotation [C5H10S-3H]+, Rule of HR True', 104.04956: 'Theoretical m/z 104.049472, Mass diff 0 (0.84 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True', 115.02152: 'Theoretical m/z 115.021213, Mass diff 0 (2.67 ppm), SMILES O1C(=CSCC1)C, Annotation [C5H8OS-H]+, Rule of HR True', 120.04463: 'Theoretical m/z 120.044391, Mass diff 0 (1.99 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 124.02155: 'Theoretical m/z 124.021545, Mass diff 0 (0.04 ppm), SMILES N=CC(SCC)=CC, Annotation [C6H11NS-5H]+, Rule of HR True', 128.04956: 'Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True', 132.04463: 'Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC(=NC=1C=CC=CC1)C, Annotation [C8H9NO-3H]+, Rule of HR True', 138.03711: 'Theoretical m/z 138.037745, Mass diff 0 (0 ppm), Formula C7H8NS', 143.01614: 'Theoretical m/z 143.016675, Mass diff 0 (0 ppm), Formula C6H7O2S', 146.06033: 'Theoretical m/z 146.060047, Mass diff 0 (1.94 ppm), SMILES OC(=NC=1C=CC=CC1)C=C, Annotation [C9H9NO-H]+, Rule of HR True', 148.02174: 'Theoretical m/z 148.021539, Mass diff 0 (1.36 ppm), SMILES SCC=NC=1C=CC=CC1, Annotation [C8H9NS-3H]+, Rule of HR True', 162.03714: 'Theoretical m/z 162.037189, Mass diff 0 (0.3 ppm), SMILES SC(=C)C=NC=1C=CC=CC1, Annotation [C9H9NS-H]+, Rule of HR True', 166.03207: 'Theoretical m/z 166.032108, Mass diff 0 (0.23 ppm), SMILES OC(=NC=1C=CC=CC1)CS, Annotation [C8H9NOS-H]+, Rule of HR True'} +NUM_PEAKS=21 +COMPOUND_NAME=Carboxin +RETENTION_TIME=5.514598 +PRECURSOR_MZ=236.0745 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +86.99005 83162.0 +89.00569 35962.0 +92.0498 113299.0 +93.0575 2928372.0 +94.06519 52720.0 +95.04928 67153.0 +99.02643 59993.0 +104.04956 151593.0 +105.04476 45581.0 +115.02152 31967.0 +120.04463 57401.0 +124.02155 960327.0 +128.04956 63924.0 +132.04463 580531.0 +138.03711 35055.0 +143.01614 2499380.0 +146.06033 163428.0 +148.02174 69210.0 +162.03714 126130.0 +165.02444 140508.0 +166.03207 97516.0 +END IONS + +BEGIN IONS +SCANNUMBER=4128 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C17H26NO3ClS +INCHIKEY=SILSDTWXNBZOGF-KUZBFYBWSA-N +INCHI= +SMILES=CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={89.0422: 'Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True', 91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 93.0575: 'Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N', 93.07003: 'Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9', 95.04928: 'Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True', 95.0856: 'Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11', 96.04461: 'Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True', 98.06032: 'Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True', 103.05439: 'Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7', 105.07019: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 106.06516: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 107.04936: 'Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O', 107.08563: 'Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11', 108.0446: 'Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True', 108.08108: 'Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N', 109.0651: 'Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True', 110.06014: 'Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True', 110.09671: 'Theoretical m/z 110.096974, Mass diff 0 (0 ppm), Formula C7H12N', 111.04435: 'Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True', 114.05498: 'Theoretical m/z 114.054958, Mass diff 0 (0.19 ppm), SMILES O=CC=C(NO)CC, Annotation [C5H9NO2-H]+, Rule of HR True', 114.0916: 'Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True', 115.0543: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 117.05739: 'Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N', 117.06997: 'Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9', 118.06519: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 119.04944: 'Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O', 119.0857: 'Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11', 120.04463: 'Theoretical m/z 120.044939, Mass diff 0 (0 ppm), Formula C7H6NO', 120.081: 'Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N', 121.06487: 'Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O', 122.06016: 'Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True', 122.09673: 'Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N', 123.04433: 'Theoretical m/z 123.044053, Mass diff 0 (2.25 ppm), SMILES O=CC(=CCC)C(=O)C, Annotation [C7H10O2-3H]+, Rule of HR True', 124.03934: 'Theoretical m/z 124.039306, Mass diff 0 (0.28 ppm), SMILES O=CC=C(NOC)CC, Annotation [C6H11NO2-5H]+, Rule of HR True', 124.07605: 'Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True', 127.02138: 'Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True', 128.06201: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 131.0731: 'Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N', 131.08559: 'Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11', 132.08089: 'Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N', 133.06488: 'Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O', 133.10155: 'Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13', 134.06033: 'Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO', 134.09659: 'Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N', 135.08049: 'Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O', 136.03949: 'Theoretical m/z 136.039306, Mass diff 0 (1.35 ppm), SMILES O=CC(C(=O)C)=C(N)CC, Annotation [C7H11NO2-5H]+, Rule of HR True', 136.07568: 'Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO', 136.11234: 'Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N', 137.05997: 'Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True', 138.05496: 'Theoretical m/z 138.054961, Mass diff 0 (0.01 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True', 138.09154: 'Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO', 144.08099: 'Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N', 145.0649: 'Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O', 146.06033: 'Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO', 146.09634: 'Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N', 147.04402: 'Theoretical m/z 147.044547, Mass diff 0.001 (3.58 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False', 147.08089: 'Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O', 148.0759: 'Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO', 149.06003: 'Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True', 150.05499: 'Theoretical m/z 150.054961, Mass diff 0 (0.19 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-5H]+, Rule of HR True', 150.09151: 'Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO', 150.12804: 'Theoretical m/z 150.128275, Mass diff 0 (0 ppm), Formula C10H16N', 152.07053: 'Theoretical m/z 152.070611, Mass diff 0 (0.53 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True', 160.07613: 'Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO', 160.11201: 'Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N', 161.0601: 'Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False', 161.09631: 'Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O', 162.0554: 'Theoretical m/z 162.055503, Mass diff 0 (0 ppm), Formula C9H8NO2', 162.0914: 'Theoretical m/z 162.091889, Mass diff 0 (0 ppm), Formula C10H12NO', 163.06274: 'Theoretical m/z 163.062786, Mass diff 0 (0.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False', 164.07106: 'Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True', 164.10716: 'Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO', 166.08664: 'Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True', 166.12283: 'Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO', 167.09418: 'Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False', 178.08673: 'Theoretical m/z 178.086252, Mass diff 0 (2.69 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-3H]+, Rule of HR True', 178.12309: 'Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO', 180.08443: 'Theoretical m/z 180.084695, Mass diff 0 (0 ppm), Formula C10H14NS', 180.10194: 'Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True', 190.1227: 'Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO', 192.10233: 'Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2', 206.11787: 'Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True', 212.11047: 'Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS', 240.10542: 'Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True'} +NUM_PEAKS=93 +COMPOUND_NAME=Clethodim_1 +RETENTION_TIME=6.687163 +PRECURSOR_MZ=360.1401 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +89.0422 26517.0 +91.05441 49957.0 +92.04956 6055.0 +93.0575 11783.0 +93.07003 33788.0 +94.06519 21009.0 +95.04928 65958.0 +95.0856 11343.0 +96.04461 77264.0 +98.06032 83926.0 +103.05439 27407.0 +105.04505 6981.0 +105.07019 30263.0 +106.06516 86354.0 +107.04936 34964.0 +107.08563 8621.0 +108.0446 28107.0 +108.08108 167346.0 +109.0651 32723.0 +110.06014 31720.0 +110.09671 12453.0 +111.04435 12775.0 +111.06791 6651.0 +114.05498 7671.0 +114.0916 11353.0 +115.0543 6778.0 +117.05739 8001.0 +117.06997 20495.0 +118.06519 20951.0 +119.04944 18911.0 +119.06059 9053.0 +119.0857 23128.0 +120.04463 7579.0 +120.081 8457.0 +121.06487 56724.0 +122.06016 65198.0 +122.09673 13384.0 +123.04433 7289.0 +124.03934 5264.0 +124.07605 20748.0 +127.02138 23658.0 +128.06201 5671.0 +129.07021 5839.0 +131.0731 6698.0 +131.08559 5362.0 +132.08089 18560.0 +133.06488 10377.0 +133.10155 8105.0 +134.06033 147188.0 +134.09659 13221.0 +135.08049 8346.0 +136.03949 70010.0 +136.07568 371565.0 +136.11234 9112.0 +137.05997 23108.0 +138.05496 9422.0 +138.09154 20890.0 +144.08099 5145.0 +145.0649 6292.0 +146.06033 26112.0 +146.09634 7672.0 +147.04402 77322.0 +147.08089 12959.0 +148.0759 20412.0 +149.04733 5916.0 +149.06003 102646.0 +150.05499 6525.0 +150.09151 15556.0 +150.12804 6161.0 +152.07053 18217.0 +158.04488 6800.0 +160.07613 16467.0 +160.11201 5212.0 +161.0601 8950.0 +161.09631 9597.0 +162.0554 6952.0 +162.0914 19731.0 +163.06274 15231.0 +164.07106 350022.0 +164.10716 16374.0 +166.08664 512799.0 +166.12283 13211.0 +167.09418 26398.0 +173.50754 5344.0 +178.08673 16500.0 +178.12309 12987.0 +180.08443 5978.0 +180.10194 6844.0 +190.1227 6425.0 +192.10233 16067.0 +206.11787 6696.0 +212.11047 16431.0 +240.10542 8682.0 +END IONS + +BEGIN IONS +SCANNUMBER=7016 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C17H26NO3ClS +INCHIKEY=SILSDTWXNBZOGF-KUZBFYBWSA-N +INCHI= +SMILES=CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={89.0422: 'Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True', 91.05464: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 93.05774: 'Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N', 93.07027: 'Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9', 94.06543: 'Theoretical m/z 94.065674, Mass diff 0 (0 ppm), Formula C6H8N', 95.04953: 'Theoretical m/z 95.049142, Mass diff 0 (4.08 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True', 95.08585: 'Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11', 96.04461: 'Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True', 98.06032: 'Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True', 103.05467: 'Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7', 105.07019: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 106.06545: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 107.04936: 'Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O', 107.08593: 'Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11', 108.0446: 'Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True', 108.08108: 'Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N', 109.0651: 'Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True', 110.06044: 'Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True', 111.04435: 'Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True', 114.0916: 'Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True', 117.07031: 'Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9', 118.06553: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 119.04944: 'Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O', 119.0857: 'Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11', 120.081: 'Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N', 121.06523: 'Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O', 122.06016: 'Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True', 122.09673: 'Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N', 124.07605: 'Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True', 127.02138: 'Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True', 133.10155: 'Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13', 134.06033: 'Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO', 134.09659: 'Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N', 135.08092: 'Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O', 136.07613: 'Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO', 136.11234: 'Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N', 137.05997: 'Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True', 138.05539: 'Theoretical m/z 138.054961, Mass diff 0 (3.11 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True', 138.09154: 'Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO', 146.06033: 'Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO', 146.09682: 'Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N', 147.04449: 'Theoretical m/z 147.044547, Mass diff 0 (0.38 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False', 147.06795: 'Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO', 147.08089: 'Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O', 148.0759: 'Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO', 149.06003: 'Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True', 150.09151: 'Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO', 152.07103: 'Theoretical m/z 152.070611, Mass diff 0 (2.75 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True', 161.0601: 'Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False', 161.09631: 'Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O', 162.09196: 'Theoretical m/z 162.091889, Mass diff -0.001 (0 ppm), Formula C10H12NO', 163.06331: 'Theoretical m/z 163.062786, Mass diff 0.001 (3.21 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False', 164.07106: 'Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True', 164.10716: 'Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO', 166.08664: 'Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True', 166.12283: 'Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO', 167.09418: 'Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False', 177.07883: 'Theoretical m/z 177.078427, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-4H]+, Rule of HR False', 178.12309: 'Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO', 179.09425: 'Theoretical m/z 179.094077, Mass diff 0 (0.97 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-2H]+, Rule of HR False', 180.10194: 'Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True', 190.1227: 'Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO', 192.10233: 'Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2', 206.11787: 'Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True', 208.13387: 'Theoretical m/z 208.133213, Mass diff 0.001 (3.16 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-H]+, Rule of HR True', 212.11047: 'Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS', 240.10542: 'Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True'} +NUM_PEAKS=68 +COMPOUND_NAME=Clethodim_2 +RETENTION_TIME=7.277172 +PRECURSOR_MZ=360.1401 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +89.0422 98238.0 +91.05464 171745.0 +93.05774 38046.0 +93.07027 136004.0 +94.06543 101832.0 +95.04953 227900.0 +95.08585 40869.0 +96.04461 221541.0 +98.06032 529705.0 +103.05467 131256.0 +105.07019 127685.0 +106.06545 53082.0 +107.04936 136788.0 +107.08593 34588.0 +108.0446 65341.0 +108.08108 867554.0 +109.0651 107578.0 +110.06044 125419.0 +111.04435 54097.0 +111.06822 33474.0 +114.0916 70953.0 +117.07031 92684.0 +118.06553 57896.0 +119.04944 77592.0 +119.0857 101869.0 +120.081 44118.0 +121.06523 314215.0 +122.06016 283363.0 +122.09673 58647.0 +124.07605 110151.0 +127.02138 108658.0 +133.10155 43604.0 +134.06033 82368.0 +134.09659 80374.0 +135.08092 42793.0 +136.07613 1946515.0 +136.11234 44348.0 +137.05997 112159.0 +138.05539 37327.0 +138.09154 107538.0 +146.06033 140672.0 +146.09682 35123.0 +147.04449 448482.0 +147.06795 32058.0 +147.08089 54066.0 +148.0759 90038.0 +149.06003 660024.0 +150.09151 33706.0 +152.07103 119001.0 +161.0601 46725.0 +161.09631 40686.0 +162.09196 88271.0 +163.06331 31458.0 +164.07106 2144695.0 +164.10716 97593.0 +166.08664 3133889.0 +166.12283 98337.0 +167.09418 133413.0 +177.07883 31343.0 +178.12309 80524.0 +179.09425 38320.0 +180.10194 39682.0 +190.1227 42958.0 +192.10233 115116.0 +206.11787 45529.0 +208.13387 37258.0 +212.11047 103531.0 +240.10542 87328.0 +END IONS + +BEGIN IONS +SCANNUMBER=1358 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C6H8N5O2ClS +INCHIKEY=PGOOBECODWQEAB-UHFFFAOYSA-N +INCHI= +SMILES=CN=C(NN(=O)=O)NCc1cnc(s1)Cl +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={113.01702: 'Theoretical m/z 113.016796, Mass diff 0 (1.98 ppm), SMILES N1=CSC(=C1)CN, Annotation [C4H6N2S-H]+, Rule of HR True', 131.96729: 'Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True', 146.97801: 'Theoretical m/z 146.977817, Mass diff 0 (1.31 ppm), SMILES ClC1=NC=C(S1)CN, Annotation [C4H5ClN2S-H]+, Rule of HR True', 169.05435: 'Theoretical m/z 169.054248, Mass diff 0 (0.6 ppm), SMILES N1=CSC(=C1)CNC(=NC)N, Annotation [C6H10N4S-H]+, Rule of HR True', 174.9729: 'Theoretical m/z 174.973286, Mass diff 0 (0 ppm), Formula C5H4ClN2OS', 203.01552: 'Theoretical m/z 203.015278, Mass diff 0 (1.19 ppm), SMILES ClC1=NC=C(S1)CNC(=NC)N, Annotation [C6H9ClN4S-H]+, Rule of HR True', 206.01546: 'Theoretical m/z 206.015486, Mass diff -0.001 (0 ppm), Formula C6H9ClN3OS', 250.01668: 'Theoretical m/z 250.016004, Mass diff 0.001 (2.7 ppm), SMILES O=N(=O)NC(=NC)NCC=1SC(Cl)=NC1, Annotation [C6H8ClN5O2S+H]+, Rule of HR True'} +NUM_PEAKS=12 +COMPOUND_NAME=Clothianidin +RETENTION_TIME=2.767634 +PRECURSOR_MZ=250.0162 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +113.01702 68898.0 +131.96729 1556136.0 +146.97801 24619.0 +168.04659 701063.0 +169.05435 2394222.0 +172.98125 33776.0 +174.9729 46060.0 +203.01552 30320.0 +204.02304 121736.0 +206.01546 199604.0 +220.01871 34828.0 +250.01668 782407.0 +END IONS + +BEGIN IONS +SCANNUMBER=4651 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C13H13N4O2ClS +INCHIKEY=YXKMMRDKEKCERS-UHFFFAOYSA-N +INCHI= +SMILES=N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={108.01175: 'Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True', 216.03249: 'Theoretical m/z 216.032306, Mass diff 0 (0.85 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3-H]+, Rule of HR True', 218.0482: 'Theoretical m/z 218.047956, Mass diff 0 (1.12 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3+H]+, Rule of HR True', 225.11369: 'Theoretical m/z 225.114021, Mass diff 0 (0 ppm), Formula C13H13N4', 233.06017: 'Theoretical m/z 233.059399, Mass diff -0.001 (0 ppm), Formula C11H10ClN4', 251.07034: 'Theoretical m/z 251.069964, Mass diff -0.001 (0 ppm), Formula C11H12ClN4O', 261.09036: 'Theoretical m/z 261.090699, Mass diff 0 (0 ppm), Formula C13H14ClN4', 325.052: 'Theoretical m/z 325.052046, Mass diff 0 (0.14 ppm), SMILES N#CC1=NC(Cl)=C(C=2C=CC(=CC2)C)N1S(=O)(=O)N(C)C, Annotation [C13H13ClN4O2S+H]+, Rule of HR True'} +NUM_PEAKS=14 +COMPOUND_NAME=Cyazofamid +RETENTION_TIME=6.824718 +PRECURSOR_MZ=325.0526 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +108.01175 7160721.0 +216.03249 215458.0 +217.0407 634975.0 +218.0482 106134.0 +225.11369 156877.0 +226.12143 91884.0 +233.06017 429313.0 +251.07034 448093.0 +251.10664 310661.0 +261.09036 1553497.0 +279.10236 522333.0 +325.052 1817226.0 +325.14325 121241.0 +325.23611 85648.0 +END IONS + +BEGIN IONS +SCANNUMBER=2873 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C13H9N4OCl2F3S +INCHIKEY=FNELVJVBIYMIMC-UHFFFAOYSA-N +INCHI= +SMILES=N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={212.94865: 'Theoretical m/z 212.948017, Mass diff 0.001 (2.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True', 227.9595: 'Theoretical m/z 227.958912, Mass diff 0.001 (2.58 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True', 240.95441: 'Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True', 254.9706: 'Theoretical m/z 254.969812, Mass diff 0.001 (3.09 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True', 263.97287: 'Theoretical m/z 263.973142, Mass diff 0 (0 ppm), Formula C11H4Cl2N3O', 271.93167: 'Theoretical m/z 271.931535, Mass diff -0.001 (0 ppm), Formula C8H3Cl2F3NS', 288.95517: 'Theoretical m/z 288.954162, Mass diff 0.001 (3.49 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N2N=C(C=C2)C, Annotation [C11H7Cl2F3N2-5H]+, Rule of HR True', 288.96835: 'Theoretical m/z 288.968391, Mass diff -0.001 (0 ppm), Formula C12H3Cl2N4O', 323.93817: 'Theoretical m/z 323.937683, Mass diff -0.001 (0 ppm), Formula C10H3Cl2F3N3S', 350.94952: 'Theoretical m/z 350.949363, Mass diff 0 (0.45 ppm), SMILES O=S(C(=CNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F)CC)CC, Annotation [C13H14Cl2F3NOS-8H]+, Rule of HR False'} +NUM_PEAKS=11 +COMPOUND_NAME=Ethiprole +RETENTION_TIME=5.828761 +PRECURSOR_MZ=396.991 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +212.94865 522963.0 +227.9595 466048.0 +240.95441 720208.0 +254.9706 13822754.0 +263.97287 158454.0 +271.93167 238242.0 +288.95517 162603.0 +288.96835 478467.0 +315.97946 548987.0 +323.93817 233169.0 +350.94952 1933706.0 +END IONS + +BEGIN IONS +SCANNUMBER=3176 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C13H18O5S +INCHIKEY=IRCMYGHHKLLGHV-GFCCVEGCSA-N +INCHI= +SMILES=CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={121.06523: 'Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O', 149.09618: 'Theoretical m/z 149.096098, Mass diff 0 (0.55 ppm), SMILES O1C=2C=CC=CC2C(C)(C)C1, Annotation [C10H12O+H]+, Rule of HR True', 161.0601: 'Theoretical m/z 161.059701, Mass diff 0 (2.48 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-3H]+, Rule of HR True', 162.0676: 'Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-2H]+, Rule of HR False', 163.07561: 'Theoretical m/z 163.075351, Mass diff 0 (1.59 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-H]+, Rule of HR True', 179.07047: 'Theoretical m/z 179.07027, Mass diff 0 (1.12 ppm), SMILES OC1=CC=C2OC(O)C(C2=C1)(C)C, Annotation [C10H12O3-H]+, Rule of HR True', 241.05281: 'Theoretical m/z 241.052906, Mass diff 0 (0.4 ppm), SMILES O=S(=O)(OC1=CC=C2OCC(C2=C1)(C)C)C, Annotation [C11H14O4S-H]+, Rule of HR True', 259.06424: 'Theoretical m/z 259.063459, Mass diff 0.001 (3.01 ppm), SMILES O=S(=O)(OC1=CC=C2OC(O)C(C2=C1)(C)C)C, Annotation [C11H14O5S+H]+, Rule of HR True', 287.09497: 'Theoretical m/z 287.09477, Mass diff 0 (0.7 ppm), SMILES O=S(=O)(OC1=CC=C2OC(OCC)C(C2=C1)(C)C)C, Annotation [C13H18O5S+H]+, Rule of HR True'} +NUM_PEAKS=10 +COMPOUND_NAME=Ethofumesate +RETENTION_TIME=6.01901 +PRECURSOR_MZ=287.0957 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +121.06523 2086509.0 +149.09618 158152.0 +161.0601 278315.0 +162.0676 51729.0 +163.07561 321436.0 +179.07047 102226.0 +241.05281 803837.0 +259.06424 3450423.0 +277.07498 105295.0 +287.09497 1000737.0 +END IONS + +BEGIN IONS +SCANNUMBER=4022 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C17H17N3OS +INCHIKEY=LMVPQMGRYSRMIW-KRWDZBQOSA-N +INCHI= +SMILES=CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1 +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 103.05439: 'Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True', 104.04984: 'Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES NCC=1C=CC=CC1, Annotation [C7H9N-3H]+, Rule of HR True', 118.05279: 'Theoretical m/z 118.052548, Mass diff 0 (2.05 ppm), SMILES C=1C=CC(=CC1)NNC, Annotation [C7H10N2-4H]+, Rule of HR False', 120.081: 'Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC(C=1C=CC=CC1)C, Annotation [C8H11N-H]+, Rule of HR True', 124.07605: 'Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO', 133.07642: 'Theoretical m/z 133.076573, Mass diff 0 (0 ppm), Formula C8H9N2', 134.07159: 'Theoretical m/z 134.071277, Mass diff 0 (2.33 ppm), SMILES N=CNNC=1C=CC=CC1, Annotation [C7H9N3-H]+, Rule of HR True', 158.07153: 'Theoretical m/z 158.071822, Mass diff 0 (0 ppm), Formula C9H8N3', 161.07108: 'Theoretical m/z 161.070932, Mass diff 0 (0.92 ppm), SMILES O=C(NN)C(C=1C=CC=CC1)C, Annotation [C9H12N2O-3H]+, Rule of HR True', 165.04834: 'Theoretical m/z 165.048089, Mass diff 0 (1.52 ppm), SMILES S(C)CNNC=1C=CC=CC1, Annotation [C8H12N2S-3H]+, Rule of HR True', 170.09679: 'Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N', 194.09637: 'Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N', 195.09152: 'Theoretical m/z 195.092223, Mass diff 0 (0 ppm), Formula C13H11N2', 211.12321: 'Theoretical m/z 211.123523, Mass diff 0 (0 ppm), Formula C14H15N2', 219.09235: 'Theoretical m/z 219.092223, Mass diff -0.001 (0 ppm), Formula C15H11N2', 236.11884: 'Theoretical m/z 236.118219, Mass diff 0.001 (2.63 ppm), SMILES N(=CNNC=1C=CC=CC1)C(C=2C=CC=CC2)C, Annotation [C15H17N3-3H]+, Rule of HR True', 237.04855: 'Theoretical m/z 237.048644, Mass diff 0 (0 ppm), Formula C14H9N2S'} +NUM_PEAKS=23 +COMPOUND_NAME=Fenamidone +RETENTION_TIME=6.626915 +PRECURSOR_MZ=312.1172 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +92.0498 32114948.0 +103.05439 9639649.0 +104.04984 654872.0 +118.05279 339058.0 +120.081 4707760.0 +124.07605 564026.0 +133.06364 333596.0 +133.07642 2035568.0 +134.07159 10042268.0 +150.02492 4123380.0 +158.07153 1565433.0 +161.07108 557286.0 +165.04834 2679578.0 +170.09679 350930.0 +194.09637 1767185.0 +195.09152 465030.0 +206.08372 504328.0 +207.06779 429040.0 +211.12321 535099.0 +219.09235 850480.0 +221.0947 1138537.0 +236.11884 5452674.0 +237.04855 688489.0 +END IONS + +BEGIN IONS +SCANNUMBER=3428 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C12H4N4OCl2F6S +INCHIKEY=ZOCSXAVNDGMNBV-UHFFFAOYSA-N +INCHI= +SMILES=N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={85.96982: 'Theoretical m/z 85.969512, Mass diff 0 (3.58 ppm), SMILES O=SC=CN, Annotation [C2H5NOS-5H]+, Rule of HR True', 139.99144: 'Theoretical m/z 139.991306, Mass diff 0 (0.96 ppm), SMILES N#CC1=NNC=C1S=O, Annotation [C4H3N3OS-H]+, Rule of HR True', 212.94781: 'Theoretical m/z 212.948017, Mass diff 0 (0.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True', 221.00912: 'Theoretical m/z 221.008783, Mass diff 0 (1.53 ppm), SMILES FC(F)(F)C1=CC=C(NCN)C(Cl)=C1, Annotation [C8H8ClF3N2-3H]+, Rule of HR True', 227.95949: 'Theoretical m/z 227.958912, Mass diff 0.001 (2.54 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True', 228.96689: 'Theoretical m/z 228.966737, Mass diff 0 (0.67 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N]+, Rule of HR False', 229.97443: 'Theoretical m/z 229.974562, Mass diff 0 (0.57 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N+H]+, Rule of HR True', 238.95135: 'Theoretical m/z 238.951092, Mass diff 0 (1.08 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-4H]+, Rule of HR False', 239.95872: 'Theoretical m/z 239.958917, Mass diff 0 (0.82 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-3H]+, Rule of HR True', 240.95441: 'Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True', 246.00426: 'Theoretical m/z 246.004032, Mass diff 0 (0.93 ppm), SMILES N#CC=NNC1=CC=C(C=C1Cl)C(F)(F)F, Annotation [C9H5ClF3N3-H]+, Rule of HR True', 246.98785: 'Theoretical m/z 246.9886, Mass diff 0 (0 ppm), Formula C9H3ClF3N2O', 249.00337: 'Theoretical m/z 249.00425, Mass diff 0 (0 ppm), Formula C9H5ClF3N2O', 252.98164: 'Theoretical m/z 252.981406, Mass diff -0.001 (0 ppm), Formula C8H5ClF3N2S', 253.96179: 'Theoretical m/z 253.961987, Mass diff 0 (0.77 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-4H]+, Rule of HR False', 254.96948: 'Theoretical m/z 254.969812, Mass diff 0 (1.3 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True', 255.97771: 'Theoretical m/z 255.977637, Mass diff 0 (0.29 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-2H]+, Rule of HR False', 256.92007: 'Theoretical m/z 256.920636, Mass diff 0 (0 ppm), Formula C8H2Cl2F3S', 257.96988: 'Theoretical m/z 257.970427, Mass diff 0 (0 ppm), Formula C9H3ClF2N3S', 258.00436: 'Theoretical m/z 258.004022, Mass diff 0 (1.31 ppm), SMILES N#CC=NN(C1=CC=C(C=C1Cl)C(F)(F)F)C, Annotation [C10H7ClF3N3-3H]+, Rule of HR True', 262.96518: 'Theoretical m/z 262.965756, Mass diff 0 (0 ppm), Formula C9H3ClF3N2S', 263.94986: 'Theoretical m/z 263.949772, Mass diff -0.001 (0 ppm), Formula C9H2ClF3NOS', 264.95398: 'Theoretical m/z 264.954162, Mass diff 0 (0.69 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-5H]+, Rule of HR True', 265.00839: 'Theoretical m/z 265.008809, Mass diff 0 (0 ppm), Formula C11H3F6O', 266.97012: 'Theoretical m/z 266.969812, Mass diff 0 (1.15 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-3H]+, Rule of HR True', 270.00439: 'Theoretical m/z 270.004047, Mass diff 0 (1.27 ppm), SMILES N#CC1=NN(C=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H5ClF3N3-H]+, Rule of HR True', 270.92358: 'Theoretical m/z 270.924653, Mass diff 0.001 (0 ppm), Formula H2Cl2F5N4OS', 280.97632: 'Theoretical m/z 280.976321, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2OS', 281.98138: 'Theoretical m/z 281.980726, Mass diff 0.001 (2.32 ppm), SMILES N#CC=NNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F, Annotation [C9H4Cl2F3N3+H]+, Rule of HR True', 285.01489: 'Theoretical m/z 285.014942, Mass diff 0 (0.18 ppm), SMILES N#CC1=NN(C(N)=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4-H]+, Rule of HR True', 287.96118: 'Theoretical m/z 287.962148, Mass diff 0 (0 ppm), Formula C7H3ClF4N3OS', 289.97687: 'Theoretical m/z 289.977798, Mass diff 0 (0 ppm), Formula C7H5ClF4N3OS', 305.97165: 'Theoretical m/z 305.97157, Mass diff -0.001 (0 ppm), Formula C10H4ClF3N3OS', 314.97189: 'Theoretical m/z 314.971904, Mass diff -0.001 (0 ppm), Formula C11H3ClF3N4S', 332.98279: 'Theoretical m/z 332.981922, Mass diff 0.001 (2.61 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4OS-H]+, Rule of HR True', 341.94772: 'Theoretical m/z 341.947712, Mass diff 0 (0.02 ppm), SMILES O=SC=1C=NN(C1N)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C10H6Cl2F3N3OS-H]+, Rule of HR True', 350.94775: 'Theoretical m/z 350.948047, Mass diff 0 (0.85 ppm), SMILES N#CC1=NN(C(N)=C1S)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C11H5Cl2F3N4S-H]+, Rule of HR True'} +NUM_PEAKS=44 +COMPOUND_NAME=Fipronil +RETENTION_TIME=6.367518 +PRECURSOR_MZ=436.9474 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +85.96982 4313.0 +113.00444 3712.0 +113.98832 5133.0 +139.99144 7362.0 +212.94781 4882.0 +221.00912 225249.0 +227.95949 26131.0 +228.96689 57334.0 +229.97443 5477.0 +238.95135 20431.0 +239.95872 31698.0 +240.95441 5173.0 +246.00426 38514.0 +246.98785 4361.0 +249.00337 20177.0 +252.98164 49955.0 +253.96179 34002.0 +254.96948 369569.0 +255.97771 5120.0 +256.92007 8581.0 +257.96988 6310.0 +258.00436 15884.0 +262.96518 141114.0 +263.94986 4319.0 +264.95398 10810.0 +265.00839 13074.0 +266.97012 5374.0 +270.00439 13928.0 +270.92358 71148.0 +277.9621 52537.0 +280.97632 110429.0 +281.98138 13157.0 +284.00772 9139.0 +285.01489 32296.0 +287.96118 3855.0 +289.97687 181252.0 +305.97165 38958.0 +314.97189 30271.0 +315.97946 17897.0 +319.98468 18911.0 +332.98279 23894.0 +341.94772 7327.0 +350.94775 6206.0 +367.95102 6446.0 +END IONS + +BEGIN IONS +SCANNUMBER=3663 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C14H13N3O2F4S +INCHIKEY=IANUJLZYFUDJIH-UHFFFAOYSA-N +INCHI= +SMILES=Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={124.05603: 'Theoretical m/z 124.056252, Mass diff 0 (0 ppm), Formula C7H7FN', 152.0509: 'Theoretical m/z 152.050617, Mass diff 0 (1.86 ppm), SMILES O=C(NC1=CC=C(F)C=C1)C, Annotation [C8H8FNO-H]+, Rule of HR True', 152.08713: 'Theoretical m/z 152.087009, Mass diff 0 (0.8 ppm), SMILES FC1=CC=C(C=C1)NC(C)C, Annotation [C9H12FN-H]+, Rule of HR True', 194.09782: 'Theoretical m/z 194.097568, Mass diff 0 (1.3 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)C, Annotation [C11H14FNO-H]+, Rule of HR True', 364.07422: 'Theoretical m/z 364.073744, Mass diff 0 (1.31 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)COC2=NN=C(S2)C(F)(F)F, Annotation [C14H13F4N3O2S+H]+, Rule of HR True'} +NUM_PEAKS=5 +COMPOUND_NAME=Flufenacet +RETENTION_TIME=6.476889 +PRECURSOR_MZ=364.0744 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +124.05603 201655.0 +152.0509 5487354.0 +152.08713 528888.0 +194.09782 19271964.0 +364.07422 2107439.0 +END IONS + +BEGIN IONS +SCANNUMBER=7986 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C17H21N2O2ClS +INCHIKEY=XGWIJUOSCAQSSV-XHDPSFHLSA-N +INCHI= +SMILES=CC1N(C(=O)SC1c1ccc(cc1)Cl)C(=NC1CCCCC1)O +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={115.0543: 'Theoretical m/z 115.054229, Mass diff 0 (0.62 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True', 116.06212: 'Theoretical m/z 116.062054, Mass diff 0 (0.57 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False', 117.05739: 'Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N', 125.01533: 'Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 132.08089: 'Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N', 133.06488: 'Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O', 133.08878: 'Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N', 140.04968: 'Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N', 141.05769: 'Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N', 143.06068: 'Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2', 151.03107: 'Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True', 153.03435: 'Theoretical m/z 153.03404, Mass diff -0.001 (0 ppm), Formula C11H5O', 159.06828: 'Theoretical m/z 159.068414, Mass diff 0 (0 ppm), Formula C10H9NO', 168.05769: 'Theoretical m/z 168.057453, Mass diff 0 (1.41 ppm), SMILES ClC1=CC=C(C=C1)CC(N)C, Annotation [C9H12ClN-H]+, Rule of HR True', 176.02615: 'Theoretical m/z 176.026158, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)CC(NC)C, Annotation [C10H14ClN-7H]+, Rule of HR True', 194.03688: 'Theoretical m/z 194.036722, Mass diff 0 (0.82 ppm), SMILES O=CNC(C)CC1=CC=C(Cl)C=C1, Annotation [C10H12ClNO-3H]+, Rule of HR True', 210.01369: 'Theoretical m/z 210.013869, Mass diff 0 (0.85 ppm), SMILES ClC1=CC=C(C=C1)C(S)C(NC)C, Annotation [C10H14ClNS-5H]+, Rule of HR True', 228.02509: 'Theoretical m/z 228.024443, Mass diff 0.001 (2.84 ppm), SMILES O=C1SC(C2=CC=C(Cl)C=C2)C(N1)C, Annotation [C10H10ClNOS+H]+, Rule of HR True'} +NUM_PEAKS=18 +COMPOUND_NAME=Hexythiazox +RETENTION_TIME=7.46046 +PRECURSOR_MZ=353.1096 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +115.0543 1419536.0 +116.06212 1728574.0 +117.05739 141175.0 +125.01533 77703.0 +132.08089 464129.0 +133.06488 142255.0 +133.08878 1059309.0 +140.04968 116606.0 +141.05769 118308.0 +143.06068 285902.0 +151.03107 3098662.0 +153.03435 252766.0 +159.06828 444319.0 +168.05769 6763262.0 +176.02615 779438.0 +194.03688 1165217.0 +210.01369 101590.0 +228.02509 203533.0 +END IONS + +BEGIN IONS +SCANNUMBER=6090 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C16H14N2O2S +INCHIKEY=XIGAUIHYSDTJHW-UHFFFAOYSA-N +INCHI= +SMILES=O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2 +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 93.07003: 'Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9', 95.04928: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 103.05439: 'Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7', 105.05748: 'Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-2H]+, Rule of HR False', 118.06553: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 120.081: 'Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N', 136.02161: 'Theoretical m/z 136.021543, Mass diff 0 (0.49 ppm), SMILES N1=CSC=2C=CC=CC12, Annotation [C7H5NS+H]+, Rule of HR True', 148.0759: 'Theoretical m/z 148.075687, Mass diff 0 (1.44 ppm), SMILES O=C(N(C=1C=CC=CC1)C)C, Annotation [C9H11NO-H]+, Rule of HR True', 152.01669: 'Theoretical m/z 152.016462, Mass diff 0 (1.5 ppm), SMILES OC1=NC=2C=CC=CC2S1, Annotation [C7H5NOS+H]+, Rule of HR True'} +NUM_PEAKS=10 +COMPOUND_NAME=Mefenacet +RETENTION_TIME=7.143147 +PRECURSOR_MZ=299.0857 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +91.05441 4904942.0 +93.07003 396728.0 +95.04928 309109.0 +103.05439 240325.0 +105.05748 315163.0 +118.06553 748880.0 +120.081 20302168.0 +136.02161 2145909.0 +148.0759 2833957.0 +152.01669 272045.0 +END IONS + +BEGIN IONS +SCANNUMBER=1880 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C14H13NO7S +INCHIKEY=KPUREKXXPHOJQT-UHFFFAOYSA-N +INCHI= +SMILES=O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={92.0498: 'Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N', 94.02896: 'Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO', 95.01298: 'Theoretical m/z 95.012755, Mass diff 0 (2.36 ppm), SMILES O=CCC(=O)CC, Annotation [C5H8O2-5H]+, Rule of HR True', 104.01339: 'Theoretical m/z 104.013639, Mass diff 0 (0 ppm), Formula C6H2NO', 107.0131: 'Theoretical m/z 107.013304, Mass diff 0 (0 ppm), Formula C6H3O2', 108.02079: 'Theoretical m/z 108.020578, Mass diff 0 (1.96 ppm), SMILES O=CCC(=O)CCC, Annotation [C6H10O2-6H]+, Rule of HR False', 111.04435: 'Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=C1CC(=O)CCC1, Annotation [C6H8O2-H]+, Rule of HR True', 119.01284: 'Theoretical m/z 119.013304, Mass diff 0 (0 ppm), Formula C7H3O2', 122.02398: 'Theoretical m/z 122.023655, Mass diff 0 (2.67 ppm), SMILES O=N(=O)C=1C=CC=CC1, Annotation [C6H5NO2-H]+, Rule of HR True', 136.03949: 'Theoretical m/z 136.039853, Mass diff 0 (0 ppm), Formula C7H6NO2', 154.97983: 'Theoretical m/z 154.98029, Mass diff 0 (0 ppm), Formula C6H3O3S', 166.0137: 'Theoretical m/z 166.014033, Mass diff 0 (0 ppm), Formula C7H4NO4', 170.00336: 'Theoretical m/z 170.003074, Mass diff -0.001 (0 ppm), Formula C13N', 182.0032: 'Theoretical m/z 182.003211, Mass diff 0 (0.06 ppm), SMILES O=CC1=CC=C(C=C1)S(=O)(=O)C, Annotation [C8H8O3S-2H]+, Rule of HR False', 214.06305: 'Theoretical m/z 214.062445, Mass diff 0.001 (2.83 ppm), SMILES O=C(C=1C=CC=CC1)C2C(=O)CCCC2=O, Annotation [C13H12O3-2H]+, Rule of HR False', 216.00862: 'Theoretical m/z 216.008553, Mass diff -0.001 (0 ppm), Formula C14H2NO2', 227.99644: 'Theoretical m/z 227.996128, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C(C=C1N(=O)=O)S(=O)(=O)C, Annotation [C8H7NO5S-H]+, Rule of HR True', 260.02258: 'Theoretical m/z 260.022883, Mass diff 0 (0 ppm), Formula C9H10NO6S', 275.03772: 'Theoretical m/z 275.037805, Mass diff 0 (0 ppm), Formula C14H11O4S', 293.04776: 'Theoretical m/z 293.047809, Mass diff 0 (0.17 ppm), SMILES O=C(C1=CC=C(C=C1)S(=O)(=O)C)C2C(=O)CCCC2=O, Annotation [C14H14O5S-H]+, Rule of HR True'} +NUM_PEAKS=21 +COMPOUND_NAME=Mesotrione +RETENTION_TIME=4.438974 +PRECURSOR_MZ=340.0492 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +92.0498 20384.0 +94.02896 22521.0 +95.01298 42541.0 +104.01339 1414098.0 +107.0131 68271.0 +108.02079 22960.0 +111.04435 27776.0 +119.01284 29585.0 +122.02398 38301.0 +136.03949 15704.0 +154.97983 175640.0 +166.0137 179306.0 +170.00336 47194.0 +182.0032 34021.0 +214.06305 78325.0 +216.00862 81842.0 +227.99644 875193.0 +260.02258 25724.0 +275.03772 37760.0 +293.04776 19676.0 +294.05606 18376.0 +END IONS + +BEGIN IONS +SCANNUMBER=2365 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C11H21N5OS +INCHIKEY=DDUIUBPJPOKOMV-UHFFFAOYSA-N +INCHI= +SMILES=COCCCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1 +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={91.03273: 'Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True', 103.03277: 'Theoretical m/z 103.032446, Mass diff 0 (3.15 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S+H]+, Rule of HR True', 108.05575: 'Theoretical m/z 108.055625, Mass diff 0 (1.16 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-5H]+, Rule of HR True', 116.0279: 'Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True', 125.0825: 'Theoretical m/z 125.082177, Mass diff 0 (2.58 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-3H]+, Rule of HR True', 150.07768: 'Theoretical m/z 150.077417, Mass diff 0 (1.75 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-3H]+, Rule of HR True', 152.09319: 'Theoretical m/z 152.093067, Mass diff 0 (0.81 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-H]+, Rule of HR True', 156.03424: 'Theoretical m/z 156.033847, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S-H]+, Rule of HR True', 156.05936: 'Theoretical m/z 156.058999, Mass diff 0 (2.31 ppm), SMILES N=C(SC)NC=NC(C)C, Annotation [C6H13N3S-3H]+, Rule of HR True', 158.04967: 'Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True', 170.04977: 'Theoretical m/z 170.049488, Mass diff 0 (1.66 ppm), SMILES N=C1NC(N=C(SC)N1)=NC, Annotation [C5H9N5S-H]+, Rule of HR True', 198.08067: 'Theoretical m/z 198.080783, Mass diff 0 (0.57 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S-H]+, Rule of HR True', 212.09639: 'Theoretical m/z 212.096439, Mass diff 0 (0.23 ppm), SMILES N=1C(=NC)NC(=NC(C)C)NC1SC, Annotation [C8H15N5S-H]+, Rule of HR True', 230.10741: 'Theoretical m/z 230.107008, Mass diff 0 (1.75 ppm), SMILES N=C1NC(N=C(SC)N1)=NCCCOC, Annotation [C8H15N5OS+H]+, Rule of HR True', 240.1284: 'Theoretical m/z 240.127735, Mass diff 0.001 (2.77 ppm), SMILES N=1C(=NCCC)NC(=NC(C)C)NC1SC, Annotation [C10H19N5S-H]+, Rule of HR True'} +NUM_PEAKS=15 +COMPOUND_NAME=Methoprotryne +RETENTION_TIME=4.953537 +PRECURSOR_MZ=272.1545 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +91.03273 1224280.0 +103.03277 469421.0 +108.05575 1098439.0 +116.0279 2387399.0 +125.0825 7238442.0 +150.07768 1073510.0 +152.09319 544524.0 +156.03424 386143.0 +156.05936 523005.0 +158.04967 579874.0 +170.04977 30639952.0 +198.08067 12326767.0 +212.09639 2176296.0 +230.10741 452827.0 +240.1284 1276547.0 +END IONS + +BEGIN IONS +SCANNUMBER=1932 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C8H14N4OS +INCHIKEY=FOXFZRUHNHCZPX-UHFFFAOYSA-N +INCHI= +SMILES=CSc1nnc(c(=O)n1N)C(C)(C)C +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={85.08886: 'Theoretical m/z 85.088601, Mass diff 0 (3.05 ppm), SMILES N=CC(C)(C)C, Annotation [C5H11N]+, Rule of HR False', 87.00137: 'Theoretical m/z 87.001146, Mass diff 0 (2.58 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-3H]+, Rule of HR True', 89.01718: 'Theoretical m/z 89.016796, Mass diff 0 (4.32 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-H]+, Rule of HR True', 95.06072: 'Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2', 96.04461: 'Theoretical m/z 96.044389, Mass diff 0 (2.3 ppm), SMILES O=CC(=N)C(C)C, Annotation [C5H9NO-3H]+, Rule of HR True', 97.06514: 'Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O=CCC(C)(C)C, Annotation [C6H12O-3H]+, Rule of HR True', 99.09205: 'Theoretical m/z 99.091671, Mass diff 0 (3.83 ppm), SMILES N(N)=CC(C)(C)C, Annotation [C5H12N2-H]+, Rule of HR True', 104.02791: 'Theoretical m/z 104.027691, Mass diff 0 (2.11 ppm), SMILES N=C(SC)NN, Annotation [C2H7N3S-H]+, Rule of HR True', 109.07641: 'Theoretical m/z 109.076021, Mass diff 0 (3.57 ppm), SMILES N(N=CC(C)(C)C)=C, Annotation [C6H12N2-3H]+, Rule of HR True', 110.06014: 'Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=CC(=N)C(C)(C)C, Annotation [C6H11NO-3H]+, Rule of HR True', 114.03733: 'Theoretical m/z 114.037745, Mass diff 0 (0 ppm), Formula C5H8NS', 114.99636: 'Theoretical m/z 114.996057, Mass diff 0 (2.64 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-3H]+, Rule of HR True', 117.01186: 'Theoretical m/z 117.011707, Mass diff 0 (1.31 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-H]+, Rule of HR True', 123.05569: 'Theoretical m/z 123.055282, Mass diff 0 (3.32 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-5H]+, Rule of HR True', 124.08718: 'Theoretical m/z 124.087472, Mass diff 0 (0 ppm), Formula C6H10N3', 125.07124: 'Theoretical m/z 125.070932, Mass diff 0 (2.46 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-3H]+, Rule of HR True', 125.0825: 'Theoretical m/z 125.082721, Mass diff 0 (0 ppm), Formula C5H9N4', 126.10277: 'Theoretical m/z 126.103122, Mass diff 0 (0 ppm), Formula C6H12N3', 131.03888: 'Theoretical m/z 131.038593, Mass diff 0 (2.19 ppm), SMILES N(N=C(SC)NN)=C, Annotation [C3H8N4S-H]+, Rule of HR True', 139.03265: 'Theoretical m/z 139.032439, Mass diff 0 (1.52 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-5H]+, Rule of HR True', 139.09824: 'Theoretical m/z 139.097818, Mass diff 0 (3.04 ppm), SMILES N(N=CC(C)(C)C)=CNN, Annotation [C6H14N4-3H]+, Rule of HR True', 141.04825: 'Theoretical m/z 141.048089, Mass diff 0 (1.14 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-3H]+, Rule of HR True', 143.06389: 'Theoretical m/z 143.063739, Mass diff 0 (1.05 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-H]+, Rule of HR True', 145.05458: 'Theoretical m/z 145.054792, Mass diff 0 (0 ppm), Formula C4H9N4S', 153.07755: 'Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES O=C1C(=NN=CN1N)C(C)C, Annotation [C6H10N4O-H]+, Rule of HR True', 154.04378: 'Theoretical m/z 154.043893, Mass diff 0 (0 ppm), Formula C6H8N3S', 155.06427: 'Theoretical m/z 155.063745, Mass diff 0.001 (3.39 ppm), SMILES N(N=CC(C)(C)C)=CSC, Annotation [C7H14N2S-3H]+, Rule of HR True', 156.05936: 'Theoretical m/z 156.059543, Mass diff 0 (0 ppm), Formula C6H10N3S', 157.04344: 'Theoretical m/z 157.043559, Mass diff 0 (0 ppm), Formula C6H9N2OS', 157.05453: 'Theoretical m/z 157.054792, Mass diff 0 (0 ppm), Formula C5H9N4S', 168.02261: 'Theoretical m/z 168.023158, Mass diff 0 (0 ppm), Formula C6H6N3OS', 170.07477: 'Theoretical m/z 170.07464, Mass diff 0 (0.77 ppm), SMILES N(N=C(SC)N)=CC(C)(C)C, Annotation [C7H15N3S-3H]+, Rule of HR True', 171.05882: 'Theoretical m/z 171.058658, Mass diff 0 (0.95 ppm), SMILES O=CC(=NN=CS)C(C)(C)C, Annotation [C7H12N2OS-H]+, Rule of HR True', 171.07022: 'Theoretical m/z 171.069894, Mass diff 0 (1.9 ppm), SMILES SC(=NN=CC(C)(C)C)NN, Annotation [C6H14N4S-3H]+, Rule of HR True', 182.03879: 'Theoretical m/z 182.038263, Mass diff 0.001 (2.9 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-3H]+, Rule of HR True', 184.05394: 'Theoretical m/z 184.053913, Mass diff 0 (0.15 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-H]+, Rule of HR True', 187.10153: 'Theoretical m/z 187.101184, Mass diff 0 (1.85 ppm), SMILES N(N=C(SC)NN)=CC(C)(C)C, Annotation [C7H16N4S-H]+, Rule of HR True', 215.09644: 'Theoretical m/z 215.096113, Mass diff 0 (1.52 ppm), SMILES O=C1C(=NN=C(SC)N1N)C(C)(C)C, Annotation [C8H14N4OS+H]+, Rule of HR True'} +NUM_PEAKS=62 +COMPOUND_NAME=Metribuzin +RETENTION_TIME=4.458099 +PRECURSOR_MZ=215.0965 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +85.08886 22454.0 +87.00137 169483.0 +88.00926 84542.0 +89.01718 426359.0 +95.06072 92527.0 +96.04461 50118.0 +97.06514 96987.0 +98.05901 20223.0 +99.09205 39234.0 +104.02791 100681.0 +108.06841 101836.0 +109.07641 56085.0 +110.06014 53533.0 +110.08431 26239.0 +114.03733 55997.0 +114.99636 118244.0 +115.0202 36933.0 +116.01549 91102.0 +117.01186 22228.0 +123.05569 75674.0 +123.07951 19671.0 +124.06344 40346.0 +124.08718 18832.0 +125.07124 54613.0 +125.0825 115086.0 +126.10277 28501.0 +129.03598 19818.0 +130.03105 252134.0 +131.0276 22354.0 +131.03888 1631897.0 +139.03265 27241.0 +139.09824 52072.0 +140.04034 101100.0 +141.03566 33429.0 +141.04825 19469.0 +143.06389 91872.0 +144.03552 36694.0 +145.05458 227341.0 +147.91982 56049.0 +147.93188 52360.0 +147.93575 42677.0 +147.94106 55028.0 +153.07755 94895.0 +154.04378 27710.0 +155.05132 25496.0 +155.06427 49916.0 +156.05936 708006.0 +157.04344 120558.0 +157.05453 30768.0 +168.02261 18988.0 +170.07477 29338.0 +171.05882 968992.0 +171.07022 30976.0 +171.08282 34546.0 +172.07808 172693.0 +173.50877 74710.0 +182.03879 33707.0 +183.04619 29308.0 +184.05394 333698.0 +186.08231 47791.0 +187.10153 1851092.0 +215.09644 112225.0 +END IONS + +BEGIN IONS +SCANNUMBER=2407 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C10H19N5S +INCHIKEY=AAEVYOVXGOFMJO-UHFFFAOYSA-N +INCHI= +SMILES=CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1 +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 91.03273: 'Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True', 96.05572: 'Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3', 102.03746: 'Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True', 113.0825: 'Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4', 116.0279: 'Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CNC(=N)SC, Annotation [C3H7N3S-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True', 144.05917: 'Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(S)NC=NC(C)C, Annotation [C5H11N3S-H]+, Rule of HR True', 158.04646: 'Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5', 158.04967: 'Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True', 186.08095: 'Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(S)NC(=NC(C)C)N1, Annotation [C6H11N5S+H]+, Rule of HR True', 200.09659: 'Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S+H]+, Rule of HR True'} +NUM_PEAKS=15 +COMPOUND_NAME=Prometryne +RETENTION_TIME=4.990861 +PRECURSOR_MZ=242.1439 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +85.05116 4457818.0 +91.03273 8009682.0 +96.05572 6069758.0 +102.03746 367626.0 +110.04619 4165152.0 +110.0716 444450.0 +113.0825 1093208.0 +116.0279 11189147.0 +138.07761 4951850.0 +144.05917 3781341.0 +158.04646 408855.0 +158.04967 34215304.0 +173.50693 425480.0 +186.08095 16656961.0 +200.09659 2036050.0 +END IONS + +BEGIN IONS +SCANNUMBER=8415 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C19H25N2OClS +INCHIKEY=DWFZBUWUXWZWKD-UHFFFAOYSA-N +INCHI= +SMILES=O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={147.11726: 'Theoretical m/z 147.116825, Mass diff 0 (2.96 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True', 309.0834: 'Theoretical m/z 309.082289, Mass diff 0.001 (3.6 ppm), SMILES O=C1NN=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C1Cl, Annotation [C15H17ClN2OS+H]+, Rule of HR True', 365.14478: 'Theoretical m/z 365.14488, Mass diff 0 (0.27 ppm), SMILES O=C1C(Cl)=C(SCC2=CC=C(C=C2)C(C)(C)C)C=NN1C(C)(C)C, Annotation [C19H25ClN2OS+H]+, Rule of HR True'} +NUM_PEAKS=3 +COMPOUND_NAME=Pyridaben +RETENTION_TIME=7.556859 +PRECURSOR_MZ=365.1459 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +147.11726 1746679.0 +309.0834 39061400.0 +365.14478 6893662.0 +END IONS + +BEGIN IONS +SCANNUMBER=1608 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C8H15N5S +INCHIKEY=MGLWZSOBALDPEK-UHFFFAOYSA-N +INCHI= +SMILES=CCN=c1nc(SC)[nH]c(=NCC)[nH]1 +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={91.03273: 'Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True', 96.05597: 'Theoretical m/z 96.05562, Mass diff 0 (3.65 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True', 102.03746: 'Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS', 113.0825: 'Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=CNC(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True', 116.0279: 'Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True', 124.08718: 'Theoretical m/z 124.086923, Mass diff 0 (2.07 ppm), SMILES N(=CNC=NCC)CC, Annotation [C6H13N3-3H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1N=CNC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True', 144.05917: 'Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(SC)NC=NCC, Annotation [C5H11N3S-H]+, Rule of HR True', 158.04967: 'Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True', 166.10905: 'Theoretical m/z 166.108722, Mass diff 0 (1.97 ppm), SMILES N1=CNC(=NCC)NC1=NCC, Annotation [C7H13N5-H]+, Rule of HR True', 186.08095: 'Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(SC)NC(=NCC)N1, Annotation [C6H11N5S+H]+, Rule of HR True', 214.11266: 'Theoretical m/z 214.112089, Mass diff 0.001 (2.67 ppm), SMILES N=1C(=NCC)NC(=NCC)NC1SC, Annotation [C8H15N5S+H]+, Rule of HR True'} +NUM_PEAKS=12 +COMPOUND_NAME=Simetryn +RETENTION_TIME=3.75983 +PRECURSOR_MZ=214.1124 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +91.03273 299056.0 +96.05597 10435853.0 +102.03746 159989.0 +113.0825 349517.0 +116.0279 6039216.0 +124.08718 4340512.0 +138.07761 424357.0 +144.05917 2698291.0 +158.04967 123923.0 +166.10905 576911.0 +186.08095 411980.0 +214.11266 506708.0 +END IONS + +BEGIN IONS +SCANNUMBER=2110 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C11H10N4O3Cl2F2S +INCHIKEY=OORLZFUTLGXMEF-UHFFFAOYSA-N +INCHI= +SMILES=Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={92.03084: 'Theoretical m/z 92.030633, Mass diff 0 (2.25 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True', 109.9793: 'Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN', 111.99506: 'Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN', 127.99009: 'Theoretical m/z 127.990316, Mass diff 0 (0 ppm), Formula C5H3ClNO', 136.99023: 'Theoretical m/z 136.990651, Mass diff 0 (0 ppm), Formula C6H2ClN2', 139.00583: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2', 145.95616: 'Theoretical m/z 145.956429, Mass diff 0 (0 ppm), Formula C5H2Cl2N', 146.00066: 'Theoretical m/z 146.000881, Mass diff 0 (0 ppm), Formula C5H5ClNO2', 146.96414: 'Theoretical m/z 146.964055, Mass diff -0.001 (0 ppm), Formula H2Cl2FN4', 149.04001: 'Theoretical m/z 149.039521, Mass diff 0 (3.28 ppm), SMILES O=C1NN=C(N1C(F)F)C, Annotation [C4H5F2N3O]+, Rule of HR False', 155.00107: 'Theoretical m/z 155.001671, Mass diff 0 (0 ppm), Formula CHF2N4O3', 157.95639: 'Theoretical m/z 157.95588, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(N)C(Cl)=C1, Annotation [C6H5Cl2N-3H]+, Rule of HR True', 163.96677: 'Theoretical m/z 163.96745, Mass diff 0 (0 ppm), Formula HClF2N3O3', 172.96719: 'Theoretical m/z 172.966775, Mass diff 0 (2.4 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-3H]+, Rule of HR True', 173.95125: 'Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO', 173.97466: 'Theoretical m/z 173.9746, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-2H]+, Rule of HR False', 175.96661: 'Theoretical m/z 175.966994, Mass diff 0 (0 ppm), Formula C6H4Cl2NO', 178.01723: 'Theoretical m/z 178.0172, Mass diff -0.001 (0 ppm), Formula C8H5ClN3', 180.03255: 'Theoretical m/z 180.03285, Mass diff 0 (0 ppm), Formula C8H7ClN3', 182.01176: 'Theoretical m/z 182.012114, Mass diff 0 (0 ppm), Formula C7H5ClN3O', 186.98276: 'Theoretical m/z 186.983434, Mass diff 0 (0 ppm), Formula C2H2ClF2N4O2', 190.97755: 'Theoretical m/z 190.977893, Mass diff 0 (0 ppm), Formula C6H5Cl2N2O', 198.94617: 'Theoretical m/z 198.946044, Mass diff 0 (0.63 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-5H]+, Rule of HR True', 200.96233: 'Theoretical m/z 200.961694, Mass diff 0.001 (3.16 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-3H]+, Rule of HR True', 212.00275: 'Theoretical m/z 212.00338, Mass diff 0 (0 ppm), Formula C10H8Cl2N', 213.9933: 'Theoretical m/z 213.993326, Mass diff 0 (0.12 ppm), SMILES ClC=1C=C(Cl)C(=CC1N)NN=CC, Annotation [C8H9Cl2N3-3H]+, Rule of HR True', 218.9523: 'Theoretical m/z 218.952821, Mass diff 0 (0 ppm), Formula C7H2Cl2FN2O', 221.02235: 'Theoretical m/z 221.023013, Mass diff 0 (0 ppm), Formula C9H6ClN4O', 222.03113: 'Theoretical m/z 222.031494, Mass diff 0 (0 ppm), Formula C9H5FN3O3', 223.03876: 'Theoretical m/z 223.039806, Mass diff 0 (0 ppm), Formula C6H9ClFN4O2', 226.96516: 'Theoretical m/z 226.965973, Mass diff 0 (0 ppm), Formula C8HClFN2O3', 232.00861: 'Theoretical m/z 232.008921, Mass diff 0 (0 ppm), Formula C8H5ClF2N3O', 245.96388: 'Theoretical m/z 245.964863, Mass diff 0 (0 ppm), Formula C5H4Cl2F2N3O2', 246.97118: 'Theoretical m/z 246.972201, Mass diff 0 (0 ppm), Formula C8H2ClF2N2O3', 256.99966: 'Theoretical m/z 256.999134, Mass diff 0.001 (2.05 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O-H]+, Rule of HR True', 258.00772: 'Theoretical m/z 258.006959, Mass diff 0.001 (2.95 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O]+, Rule of HR False', 271.01935: 'Theoretical m/z 271.019281, Mass diff 0 (0.26 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-3H]+, Rule of HR True', 273.035: 'Theoretical m/z 273.034931, Mass diff 0 (0.25 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-H]+, Rule of HR True', 279.98544: 'Theoretical m/z 279.98506, Mass diff 0 (1.36 ppm), SMILES O=C1N(N=CN1C(F)F)C2=CC=C(Cl)C=C2Cl, Annotation [C9H5Cl2F2N3O+H]+, Rule of HR True', 286.99054: 'Theoretical m/z 286.989709, Mass diff 0.001 (2.89 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-3H]+, Rule of HR True', 287.99789: 'Theoretical m/z 287.997534, Mass diff 0 (1.24 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-2H]+, Rule of HR False', 289.03033: 'Theoretical m/z 289.030385, Mass diff 0 (0 ppm), Formula C10H8ClF2N4O2', 306.99692: 'Theoretical m/z 306.99596, Mass diff 0.001 (3.13 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H8Cl2F2N4O-H]+, Rule of HR True', 336.99271: 'Theoretical m/z 336.992353, Mass diff 0 (1.06 ppm), SMILES O=C1NC(=NN1C2=CC(NS(=O)(=O)C)=C(Cl)C=C2Cl)C, Annotation [C10H10Cl2N4O3S+H]+, Rule of HR True'} +NUM_PEAKS=48 +COMPOUND_NAME=Sulfentrazone +RETENTION_TIME=4.825635 +PRECURSOR_MZ=386.99 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +92.03084 36986.0 +109.9793 24541.0 +111.99506 13105.0 +127.99009 18850.0 +136.99023 73690.0 +139.00583 127950.0 +145.95616 142592.0 +146.00066 61013.0 +146.96414 17631.0 +149.04001 58665.0 +155.00107 516575.0 +157.95639 179021.0 +163.96677 638082.0 +172.96719 294246.0 +173.50693 15383.0 +173.95125 25670.0 +173.97466 222766.0 +175.96661 26415.0 +178.01723 464585.0 +180.03255 13838.0 +182.01176 108423.0 +186.98276 774653.0 +190.97755 43534.0 +198.94617 336099.0 +200.96233 30494.0 +212.00275 22753.0 +213.9933 128858.0 +218.9523 26640.0 +221.02235 12118.0 +222.03113 12834.0 +223.03876 132014.0 +226.96516 14865.0 +232.00861 308335.0 +245.96388 122236.0 +246.97118 31675.0 +256.99966 41655.0 +258.00772 138182.0 +271.01935 68960.0 +272.02798 110904.0 +273.035 1123625.0 +274.04276 16257.0 +279.98544 298347.0 +286.99054 64325.0 +287.99789 19349.0 +289.03033 15241.0 +306.99692 72556.0 +308.00412 68794.0 +336.99271 19232.0 +END IONS + +BEGIN IONS +SCANNUMBER=2407 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C10H19N5S +INCHIKEY=IROINLKCQGIITA-UHFFFAOYSA-N +INCHI= +SMILES=CCN=c1nc([nH]c(n1)SC)NC(C)(C)C +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 91.03273: 'Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True', 96.05572: 'Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True', 102.03746: 'Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3', 113.0825: 'Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True', 116.0279: 'Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CN=C(SC)N, Annotation [C3H7N3S-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True', 144.05917: 'Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N(C=NCC)=C(SC)N, Annotation [C5H11N3S-H]+, Rule of HR True', 158.04646: 'Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5', 158.04967: 'Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N1)N, Annotation [C4H7N5S+H]+, Rule of HR True', 186.08095: 'Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=1C(N=C(N)NC1SC)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True', 200.09659: 'Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(S)NC(=N1)NC(C)(C)C, Annotation [C7H13N5S+H]+, Rule of HR True'} +NUM_PEAKS=15 +COMPOUND_NAME=Terbutryn +RETENTION_TIME=4.990861 +PRECURSOR_MZ=242.1439 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +85.05116 4457818.0 +91.03273 8009682.0 +96.05572 6069758.0 +102.03746 367626.0 +110.04619 4165152.0 +110.0716 444450.0 +113.0825 1093208.0 +116.0279 11189147.0 +138.07761 4951850.0 +144.05917 3781341.0 +158.04646 408855.0 +158.04967 34215304.0 +173.50693 425480.0 +186.08095 16656961.0 +200.09659 2036050.0 +END IONS + +BEGIN IONS +SCANNUMBER=1232 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C10H7N3S +INCHIKEY=WJCNZQLZVWNLKY-UHFFFAOYSA-N +INCHI= +SMILES=c1scc(n1)c1nc2c([nH]1)cccc2 +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 131.06062: 'Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True', 143.06068: 'Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True', 158.07153: 'Theoretical m/z 158.071277, Mass diff 0 (1.6 ppm), SMILES N(=C)CC1=NC=2C=CC=CC2N1, Annotation [C9H9N3-H]+, Rule of HR True', 170.07179: 'Theoretical m/z 170.071277, Mass diff 0.001 (3.01 ppm), SMILES N(=C)C(=C)C1=NC=2C=CC=CC2N1, Annotation [C10H9N3-H]+, Rule of HR True', 175.03255: 'Theoretical m/z 175.032444, Mass diff 0 (0.61 ppm), SMILES SC=CC1=NC=2C=CC=CC2N1, Annotation [C9H8N2S-H]+, Rule of HR True', 202.04396: 'Theoretical m/z 202.043348, Mass diff 0.001 (3.03 ppm), SMILES N1=CSC=C1C2=NC3=CC=CC=C3N2, Annotation [C10H7N3S+H]+, Rule of HR True'} +NUM_PEAKS=7 +COMPOUND_NAME=Thiabendazole +RETENTION_TIME=2.44406 +PRECURSOR_MZ=202.0437 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +92.0498 482307.0 +131.06062 3699935.0 +143.06068 408061.0 +158.07153 301732.0 +170.07179 139529.0 +175.03255 9873992.0 +202.04396 3731232.0 +END IONS + +BEGIN IONS +SCANNUMBER=1685 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C10H9N4ClS +INCHIKEY=HOKKPVIRMVDYPB-UHFFFAOYSA-N +INCHI= +SMILES=N#CN=C1SCCN1Cc1ccc(nc1)Cl +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={90.03403: 'Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-3H]+, Rule of HR True', 91.04182: 'Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-2H]+, Rule of HR False', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 126.01085: 'Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True'} +NUM_PEAKS=6 +COMPOUND_NAME=Thiacloprid +RETENTION_TIME=4.159843 +PRECURSOR_MZ=253.0315 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +90.03403 1177314.0 +91.04182 256154.0 +98.99973 1052050.0 +108.0446 146293.0 +126.01085 11655971.0 +144.02113 633179.0 +END IONS + +BEGIN IONS +SCANNUMBER=1108 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C8H10N5O3ClS +INCHIKEY=NWWZPOKUUAIXIW-UHFFFAOYSA-N +INCHI= +SMILES=CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={131.96729: 'Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True', 174.9729: 'Theoretical m/z 174.972741, Mass diff 0 (0.91 ppm), SMILES ClC1=NC=C(S1)CNCO, Annotation [C5H7ClN2OS-3H]+, Rule of HR True', 181.0547: 'Theoretical m/z 181.054792, Mass diff 0 (0 ppm), Formula C7H9N4S', 211.06477: 'Theoretical m/z 211.064808, Mass diff 0 (0.18 ppm), SMILES N=C1N(C)COCN1CC=2SC=NC2, Annotation [C8H12N4OS-H]+, Rule of HR True', 245.02655: 'Theoretical m/z 245.025837, Mass diff 0.001 (2.91 ppm), SMILES ClC1=NC=C(S1)CN2C(=N)N(C)COC2, Annotation [C8H11ClN4OS-H]+, Rule of HR True', 248.02554: 'Theoretical m/z 248.02605, Mass diff 0 (0 ppm), Formula C8H11ClN3O2S', 292.02722: 'Theoretical m/z 292.026564, Mass diff 0.001 (2.25 ppm), SMILES O=N(=O)N=C1N(C)COCN1CC=2SC(Cl)=NC2, Annotation [C8H10ClN5O3S+H]+, Rule of HR True'} +NUM_PEAKS=10 +COMPOUND_NAME=Thiamethoxam +RETENTION_TIME=2.35524 +PRECURSOR_MZ=292.0273 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +131.96729 856494.0 +174.9729 61417.0 +180.04681 65222.0 +181.0547 129376.0 +210.05699 499700.0 +211.06477 3262623.0 +245.02655 33196.0 +246.0343 359117.0 +248.02554 112237.0 +292.02722 584625.0 +END IONS + +BEGIN IONS +SCANNUMBER=2638 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C9H7N3S +INCHIKEY=DQJCHOQLCLEDLL-UHFFFAOYSA-N +INCHI= +SMILES=Cc1cccc2c1n1cnnc1s2 +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={92.0498: 'Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N', 109.01101: 'Theoretical m/z 109.010646, Mass diff 0 (3.33 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True', 119.06059: 'Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2', 129.04501: 'Theoretical m/z 129.044723, Mass diff 0 (2.23 ppm), SMILES N=CNC=1C=CC=CC1C, Annotation [C8H10N2-5H]+, Rule of HR True', 130.04021: 'Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3', 136.02161: 'Theoretical m/z 136.021549, Mass diff 0 (0.45 ppm), SMILES S1C=2C=CC=CC2NC1, Annotation [C7H7NS-H]+, Rule of HR True', 137.01691: 'Theoretical m/z 137.017344, Mass diff 0 (0 ppm), Formula C6H5N2S', 163.03258: 'Theoretical m/z 163.032444, Mass diff 0 (0.84 ppm), SMILES N=C1SC2=CC=CC(=C2N1)C, Annotation [C8H8N2S-H]+, Rule of HR True', 190.04391: 'Theoretical m/z 190.043348, Mass diff 0.001 (2.96 ppm), SMILES N=1N=C2SC3=CC=CC(=C3N2C1)C, Annotation [C9H7N3S+H]+, Rule of HR True'} +NUM_PEAKS=10 +COMPOUND_NAME=Tricyclazole +RETENTION_TIME=5.514598 +PRECURSOR_MZ=190.0439 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +92.0498 1103195.0 +109.01101 3220386.0 +119.06059 619856.0 +127.02138 192273.0 +129.04501 178061.0 +130.04021 316945.0 +136.02161 16492967.0 +137.01691 212259.0 +163.03258 14491751.0 +190.04391 4390148.0 +END IONS + +BEGIN IONS +SCANNUMBER=2801 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C17H12N2OCl2 +INCHIKEY=NHOWDZOIZKMVAI-KRWDZBQOSA-N +INCHI= +SMILES=Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={129.01041: 'Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO', 138.99483: 'Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True', 139.00581: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2', 140.02657: 'Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN', 149.01559: 'Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True', 156.06877: 'Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2', 157.07619: 'Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2', 164.0265: 'Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True', 165.07053: 'Theoretical m/z 165.070425, Mass diff -0.001 (0 ppm), Formula C13H9', 178.07843: 'Theoretical m/z 178.07825, Mass diff -0.001 (0 ppm), Formula C14H10', 183.0555: 'Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True', 185.07138: 'Theoretical m/z 185.070942, Mass diff 0 (2.37 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-H]+, Rule of HR True', 189.07033: 'Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9', 192.02161: 'Theoretical m/z 192.021066, Mass diff 0.001 (2.83 ppm), SMILES ClC=1C=CC=CC1C(O)C(=C)C=N, Annotation [C10H10ClNO-3H]+, Rule of HR True', 192.04518: 'Theoretical m/z 192.044882, Mass diff 0 (1.55 ppm), SMILES ClC=1C=CC=CC1CCC=NC=N, Annotation [C10H11ClN2-2H]+, Rule of HR False', 199.0313: 'Theoretical m/z 199.030908, Mass diff 0 (1.97 ppm), SMILES ClC=1C=CC=CC1CC=2C=CC=CC2, Annotation [C13H11Cl-3H]+, Rule of HR True', 204.08092: 'Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N', 205.06487: 'Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O', 206.07339: 'Theoretical m/z 206.073652, Mass diff 0 (0 ppm), Formula C12H13ClN', 216.08105: 'Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N', 217.06558: 'Theoretical m/z 217.06534, Mass diff -0.001 (0 ppm), Formula C16H9O', 219.0323: 'Theoretical m/z 219.031971, Mass diff 0 (1.5 ppm), SMILES ClC=1C=CC=CC1C(O)C=2C=NC=NC2, Annotation [C11H9ClN2O-H]+, Rule of HR True', 223.03162: 'Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True', 225.04663: 'Theoretical m/z 225.046548, Mass diff 0 (0.36 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-3H]+, Rule of HR True', 231.0923: 'Theoretical m/z 231.092223, Mass diff -0.001 (0 ppm), Formula C16H11N2', 232.07594: 'Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO', 232.99239: 'Theoretical m/z 232.991937, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-3H]+, Rule of HR True', 235.00783: 'Theoretical m/z 235.007587, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True', 238.04195: 'Theoretical m/z 238.041808, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-5H]+, Rule of HR True', 240.05751: 'Theoretical m/z 240.057458, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-3H]+, Rule of HR True', 241.04176: 'Theoretical m/z 241.041467, Mass diff 0 (1.22 ppm), SMILES ClC=1C=CC=CC1C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13ClO-3H]+, Rule of HR True', 243.09258: 'Theoretical m/z 243.091668, Mass diff 0.001 (3.75 ppm), SMILES N=1C=NC=C(C1)C(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2-3H]+, Rule of HR True', 250.04214: 'Theoretical m/z 250.041808, Mass diff 0 (1.33 ppm), SMILES ClC=1C=CC=CC1C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClN-5H]+, Rule of HR True', 251.0031: 'Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10Cl2O-H]+, Rule of HR True', 251.02657: 'Theoretical m/z 251.026368, Mass diff -0.001 (0 ppm), Formula C16H8ClO', 252.03401: 'Theoretical m/z 252.033647, Mass diff 0 (1.44 ppm), SMILES ClC=1C=CC=CC1C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15ClO-6H]+, Rule of HR False', 259.00827: 'Theoretical m/z 259.007593, Mass diff 0.001 (2.62 ppm), SMILES ClC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12Cl2-3H]+, Rule of HR True', 259.08661: 'Theoretical m/z 259.086603, Mass diff 0 (0.03 ppm), SMILES OC(C=1C=NC=NC1)(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2O-3H]+, Rule of HR True', 266.03717: 'Theoretical m/z 266.036712, Mass diff 0 (1.72 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-5H]+, Rule of HR True', 267.04504: 'Theoretical m/z 267.044537, Mass diff 0 (1.88 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-4H]+, Rule of HR False', 267.06848: 'Theoretical m/z 267.068353, Mass diff 0 (0.48 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15ClN2-3H]+, Rule of HR True', 268.05276: 'Theoretical m/z 268.052362, Mass diff 0 (1.49 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-3H]+, Rule of HR True', 276.03445: 'Theoretical m/z 276.034137, Mass diff 0 (1.13 ppm), SMILES ClC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13Cl2N-H]+, Rule of HR True', 277.0527: 'Theoretical m/z 277.052698, Mass diff 0 (0.01 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-3H]+, Rule of HR True', 279.06857: 'Theoretical m/z 279.068348, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-H]+, Rule of HR True'} +NUM_PEAKS=60 +COMPOUND_NAME=Fenarimol +RETENTION_TIME=6.876775 +PRECURSOR_MZ=331.0412 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +129.01041 62692.0 +138.99483 4713270.0 +139.00581 348352.0 +140.02657 87193.0 +149.01559 101793.0 +156.06877 160067.0 +157.07619 145321.0 +160.97346 447898.0 +161.97681 363570.0 +164.0265 120667.0 +165.07053 109460.0 +178.07843 118150.0 +183.0555 74353.0 +184.06332 56066.0 +185.07138 63091.0 +189.07033 2498508.0 +192.02161 92048.0 +192.04518 47251.0 +199.0313 150848.0 +200.03886 96007.0 +203.07297 92058.0 +204.08092 678200.0 +205.06487 253030.0 +205.08929 197254.0 +206.07339 64967.0 +212.03918 81877.0 +216.08105 187436.0 +217.06558 157687.0 +219.0323 135275.0 +220.0406 48463.0 +223.03162 1274143.0 +224.03886 340107.0 +225.04663 54849.0 +231.0923 53552.0 +232.07594 380360.0 +232.09967 52199.0 +232.99239 244669.0 +233.08405 997290.0 +235.00783 124586.0 +238.04195 729158.0 +240.05751 690775.0 +241.04176 517674.0 +241.06586 115853.0 +242.08463 143951.0 +243.09258 198185.0 +250.04214 378960.0 +251.0031 434485.0 +251.02657 76166.0 +251.05006 585923.0 +252.03401 1565574.0 +259.00827 2379846.0 +259.08661 47950.0 +266.03717 318342.0 +267.04504 216878.0 +267.06848 215642.0 +268.05276 3869425.0 +276.03445 91579.0 +277.0527 143152.0 +278.06161 515869.0 +279.06857 114232.0 +END IONS + +BEGIN IONS +SCANNUMBER=3202 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C19H17N4Cl +INCHIKEY=RQDJADAKIFFEKQ-IBGZPJMESA-N +INCHI= +SMILES=N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 103.05439: 'Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 128.062: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 139.0309: 'Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True', 155.06064: 'Theoretical m/z 155.060378, Mass diff 0 (1.69 ppm), SMILES N#CC(C=1C=CC=CC1)(C)CN, Annotation [C10H12N2-5H]+, Rule of HR True', 163.0309: 'Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl'} +NUM_PEAKS=9 +COMPOUND_NAME=Fenbuconazole +RETENTION_TIME=7.045859 +PRECURSOR_MZ=337.1223 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +89.03882 491858.0 +91.05441 1708709.0 +103.05439 763259.0 +125.01532 31583906.0 +128.062 614101.0 +129.07021 1018109.0 +139.0309 716816.0 +155.06064 335216.0 +163.0309 736285.0 +END IONS + +BEGIN IONS +SCANNUMBER=3422 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C16H8N5OCl2F +INCHIKEY=IJJVMEJXYNJXOJ-UHFFFAOYSA-N +INCHI= +SMILES=Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1 +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={108.02471: 'Theoretical m/z 108.0244, Mass diff 0 (2.87 ppm), SMILES FC1=CC=C(N)C=C1, Annotation [C6H6FN-3H]+, Rule of HR True', 123.99523: 'Theoretical m/z 123.994851, Mass diff 0 (3.05 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True', 126.03514: 'Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO', 158.97679: 'Theoretical m/z 158.976831, Mass diff -0.001 (0 ppm), Formula C7H5Cl2', 163.03033: 'Theoretical m/z 163.030216, Mass diff 0 (0.7 ppm), SMILES O=C1NC=NC=2C=CC(F)=CC12, Annotation [C8H5FN2O-H]+, Rule of HR True', 181.04097: 'Theoretical m/z 181.040188, Mass diff -0.001 (0 ppm), Formula C11H5N2O', 243.01224: 'Theoretical m/z 243.012529, Mass diff 0 (0 ppm), Formula C13H5ClFN2', 244.01985: 'Theoretical m/z 244.019867, Mass diff -0.001 (0 ppm), Formula C16H3FNO', 251.97818: 'Theoretical m/z 251.978308, Mass diff 0 (0 ppm), Formula C12H5Cl2FN', 272.01474: 'Theoretical m/z 272.014716, Mass diff 0 (0.09 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3, Annotation [C14H8ClFN2O-2H]+, Rule of HR False', 278.98978: 'Theoretical m/z 278.988672, Mass diff 0.001 (3.97 ppm), SMILES FC1=CC=C(N=CNC2=CC=C(Cl)C=C2Cl)C=C1, Annotation [C13H9Cl2FN2-3H]+, Rule of HR True', 279.97287: 'Theoretical m/z 279.97268, Mass diff 0 (0.68 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1Cl)C=2C=CC=C(F)C2, Annotation [C13H8Cl2FNO-3H]+, Rule of HR True', 306.98392: 'Theoretical m/z 306.98357, Mass diff 0 (1.14 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3Cl, Annotation [C14H7Cl2FN2O-H]+, Rule of HR True', 313.02911: 'Theoretical m/z 313.02868, Mass diff 0 (1.37 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3, Annotation [C15H10ClFN4O-3H]+, Rule of HR True', 331.97888: 'Theoretical m/z 331.978825, Mass diff 0 (0.16 ppm), SMILES O=C(C=1C=CC=C(F)C1)N(C2=CC=C(Cl)C=C2Cl)CNC=N, Annotation [C15H12Cl2FN3O-7H]+, Rule of HR True', 349.00613: 'Theoretical m/z 349.005359, Mass diff 0.001 (2.21 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3Cl, Annotation [C15H9Cl2FN4O-H]+, Rule of HR True'} +NUM_PEAKS=22 +COMPOUND_NAME=Fluquinconazole +RETENTION_TIME=7.093534 +PRECURSOR_MZ=376.0173 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +108.02471 848273.0 +123.99523 983397.0 +126.03514 85852.0 +158.97679 294325.0 +163.03033 1264696.0 +181.04097 120423.0 +195.05714 105799.0 +243.01224 134077.0 +244.01985 783328.0 +251.97818 94741.0 +272.01474 3792436.0 +278.98978 1325774.0 +279.97287 100928.0 +287.02576 171499.0 +306.98392 7738432.0 +313.02911 148350.0 +314.03632 96754.0 +324.99539 291864.0 +331.97888 91552.0 +339.01056 449848.0 +349.00613 731296.0 +349.98984 271485.0 +END IONS + +BEGIN IONS +SCANNUMBER=1408 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C16H13N3OF2 +INCHIKEY=JWUCHKBSVLQQCO-INIZCTEOSA-N +INCHI= +SMILES=Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={109.04492: 'Theoretical m/z 109.044803, Mass diff 0 (1.07 ppm), SMILES FC=1C=CC=CC1C, Annotation [C7H7F-H]+, Rule of HR True', 113.03991: 'Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO', 123.02419: 'Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC=1C=CC=CC1CO, Annotation [C7H7FO-3H]+, Rule of HR True', 137.03973: 'Theoretical m/z 137.039728, Mass diff 0 (0.02 ppm), SMILES FC=1C=CC=CC1C(O)C, Annotation [C8H9FO-3H]+, Rule of HR True', 165.06996: 'Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9', 194.05283: 'Theoretical m/z 194.052629, Mass diff 0 (1.03 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-6H]+, Rule of HR False', 195.06081: 'Theoretical m/z 195.060454, Mass diff 0 (1.82 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-5H]+, Rule of HR True', 215.0668: 'Theoretical m/z 215.06669, Mass diff 0 (0.51 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2F)C, Annotation [C14H12F2-3H]+, Rule of HR True'} +NUM_PEAKS=11 +COMPOUND_NAME=Flutriafol +RETENTION_TIME=5.240544 +PRECURSOR_MZ=302.1111 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +109.04492 5549990.0 +113.03991 603136.0 +123.02199 197823.0 +123.02419 14667272.0 +123.03517 2231147.0 +137.03973 187845.0 +165.06996 216662.0 +194.05283 196543.0 +195.06081 577107.0 +214.05884 311976.0 +215.0668 353163.0 +END IONS + +BEGIN IONS +SCANNUMBER=1202 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C11H8N2O +INCHIKEY=UYJUZNLFJAWNEZ-UHFFFAOYSA-N +INCHI= +SMILES=c1coc(c1)c1nc2c([nH]1)cccc2 +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 103.05439: 'Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7', 118.05279: 'Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2]+, Rule of HR False', 119.06059: 'Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2+H]+, Rule of HR True', 128.04956: 'Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True', 129.04501: 'Theoretical m/z 129.044717, Mass diff 0 (2.27 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-3H]+, Rule of HR True', 129.05762: 'Theoretical m/z 129.057303, Mass diff 0 (2.46 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-2H]+, Rule of HR False', 130.06528: 'Theoretical m/z 130.065128, Mass diff 0 (1.17 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-H]+, Rule of HR True', 131.06062: 'Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True', 143.06068: 'Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True', 155.06064: 'Theoretical m/z 155.060373, Mass diff 0 (1.72 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-3H]+, Rule of HR True', 156.06877: 'Theoretical m/z 156.068198, Mass diff 0.001 (3.67 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-2H]+, Rule of HR False', 157.07619: 'Theoretical m/z 157.076023, Mass diff 0 (1.06 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-H]+, Rule of HR True', 185.0714: 'Theoretical m/z 185.070936, Mass diff 0 (2.51 ppm), SMILES N=1C=2C=CC=CC2NC1C=3OC=CC3, Annotation [C11H8N2O+H]+, Rule of HR True'} +NUM_PEAKS=15 +COMPOUND_NAME=Fuberidazole +RETENTION_TIME=2.456748 +PRECURSOR_MZ=185.0715 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +92.0498 2714348.0 +103.05439 924742.0 +118.05279 1356359.0 +119.06059 1561269.0 +128.04956 416024.0 +129.04501 934098.0 +129.05762 1711080.0 +130.06528 5627980.0 +131.06062 2006719.0 +142.05298 1703655.0 +143.06068 769483.0 +155.06064 2222038.0 +156.06877 35950644.0 +157.07619 39653584.0 +185.0714 6790632.0 +END IONS + +BEGIN IONS +SCANNUMBER=1619 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C15H18N3OCl +INCHIKEY=UFNOUKDBUJZYDE-UHFFFAOYSA-N +INCHI= +SMILES=CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1 +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={89.03882: 'Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 138.99483: 'Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True', 139.00581: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2'} +NUM_PEAKS=4 +COMPOUND_NAME=Cyproconazole_1 +RETENTION_TIME=6.138374 +PRECURSOR_MZ=292.122 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +89.03882 111896.0 +125.01532 6537308.0 +138.99483 329090.0 +139.00581 166501.0 +END IONS + +BEGIN IONS +SCANNUMBER=1786 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C15H18N3OCl +INCHIKEY=UFNOUKDBUJZYDE-UHFFFAOYSA-N +INCHI= +SMILES=CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1 +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={89.03882: 'Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 138.99483: 'Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True', 139.00581: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2'} +NUM_PEAKS=4 +COMPOUND_NAME=Cyproconazole_2 +RETENTION_TIME=6.36811 +PRECURSOR_MZ=292.1225 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +89.03882 144933.0 +125.01532 8553550.0 +138.99483 403028.0 +139.00581 198856.0 +END IONS + +BEGIN IONS +SCANNUMBER=2657 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C15H19N3OCl2 +INCHIKEY=URDNHJIVMYZFRT-UHFFFAOYSA-N +INCHI= +SMILES=Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1 +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={122.99965: 'Theoretical m/z 122.999605, Mass diff 0 (0.37 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 158.97626: 'Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 172.9556: 'Theoretical m/z 172.956095, Mass diff 0 (0 ppm), Formula C7H3Cl2O', 172.99223: 'Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True', 174.97104: 'Theoretical m/z 174.971745, Mass diff 0 (0 ppm), Formula C7H5Cl2O', 186.97108: 'Theoretical m/z 186.971745, Mass diff 0 (0 ppm), Formula C8H5Cl2O', 199.00793: 'Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2'} +NUM_PEAKS=11 +COMPOUND_NAME=Diclobutrazol +RETENTION_TIME=6.830443 +PRECURSOR_MZ=328.0983 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +122.99965 485826.0 +125.01532 529574.0 +137.01562 496542.0 +158.97626 45675696.0 +164.03891 599051.0 +172.9556 1689517.0 +172.99223 1044544.0 +174.97104 486149.0 +186.97108 498843.0 +190.96622 746907.0 +199.00793 579087.0 +END IONS + +BEGIN IONS +SCANNUMBER=4342 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C19H17N3O3Cl2 +INCHIKEY=BQYJATMQXGBDHF-UHFFFAOYSA-N +INCHI= +SMILES=CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 139.00626: 'Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2', 141.01048: 'Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO', 153.07042: 'Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9', 181.06517: 'Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O', 187.03149: 'Theoretical m/z 187.031453, Mass diff -0.001 (0 ppm), Formula C12H8Cl', 215.02702: 'Theoretical m/z 215.026368, Mass diff -0.001 (0 ppm), Formula C13H8ClO', 216.03418: 'Theoretical m/z 216.03468, Mass diff 0 (0 ppm), Formula C10H12Cl2N', 223.00838: 'Theoretical m/z 223.008131, Mass diff -0.001 (0 ppm), Formula C12H9Cl2', 251.0031: 'Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)C)C=C1, Annotation [C13H10Cl2O-H]+, Rule of HR True', 264.98291: 'Theoretical m/z 264.981775, Mass diff 0.001 (4.28 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)CO)C=C1, Annotation [C13H10Cl2O2-3H]+, Rule of HR True'} +NUM_PEAKS=13 +COMPOUND_NAME=Difenoconazole +RETENTION_TIME=7.351549 +PRECURSOR_MZ=406.0727 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +129.07021 341601.0 +139.00626 338485.0 +141.01048 334473.0 +152.06247 924840.0 +153.07042 500230.0 +181.06517 598188.0 +187.03149 1315167.0 +188.03915 3752594.0 +215.02702 454036.0 +216.03418 363614.0 +223.00838 2665156.0 +251.0031 32513990.0 +264.98291 3756956.0 +END IONS + +BEGIN IONS +SCANNUMBER=3119 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C15H17N3OCl2 +INCHIKEY=FBOUIAKEJMZPQG-CQSZACIVSA-N +INCHI= +SMILES=Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1 +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={87.0807: 'Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True', 110.0716: 'Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=1C=NN(C1)C(=C)C, Annotation [C5H7N3+H]+, Rule of HR True', 123.00002: 'Theoretical m/z 122.999605, Mass diff 0 (3.38 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 141.07028: 'Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9', 143.08594: 'Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11', 145.0649: 'Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O', 148.08749: 'Theoretical m/z 148.086923, Mass diff 0.001 (3.83 ppm), SMILES N=1C=NN(C1)C(=C)CC(C)C, Annotation [C8H13N3-3H]+, Rule of HR True', 153.07042: 'Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9', 158.97679: 'Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 165.01022: 'Theoretical m/z 165.010717, Mass diff 0 (0 ppm), Formula C9H6ClO', 166.0183: 'Theoretical m/z 166.01903, Mass diff 0 (0 ppm), Formula C6H10Cl2N', 169.10155: 'Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13', 170.97658: 'Theoretical m/z 170.976276, Mass diff 0 (1.78 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2-H]+, Rule of HR True', 172.95621: 'Theoretical m/z 172.956095, Mass diff -0.001 (0 ppm), Formula C7H3Cl2O', 172.96719: 'Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2', 172.99223: 'Theoretical m/z 172.991926, Mass diff 0 (1.76 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2+H]+, Rule of HR True', 175.0313: 'Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl', 179.02609: 'Theoretical m/z 179.026368, Mass diff 0 (0 ppm), Formula C10H8ClO', 180.03384: 'Theoretical m/z 180.03468, Mass diff 0 (0 ppm), Formula C7H12Cl2N', 182.07175: 'Theoretical m/z 182.071822, Mass diff 0 (0 ppm), Formula C11H8N3', 182.97643: 'Theoretical m/z 182.976281, Mass diff 0 (0.81 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-3H]+, Rule of HR True', 184.99236: 'Theoretical m/z 184.991932, Mass diff 0 (2.32 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-H]+, Rule of HR True', 185.98766: 'Theoretical m/z 185.987186, Mass diff 0 (2.55 ppm), SMILES ClC1=CC=C(C=CN)C(Cl)=C1, Annotation [C8H7Cl2N-H]+, Rule of HR True', 189.0215: 'Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2', 189.04662: 'Theoretical m/z 189.047103, Mass diff 0 (0 ppm), Formula C12H10Cl', 190.02985: 'Theoretical m/z 190.029289, Mass diff -0.001 (0 ppm), Formula C13H4NO', 191.02502: 'Theoretical m/z 191.024538, Mass diff -0.001 (0 ppm), Formula C12H3N2O', 193.04185: 'Theoretical m/z 193.042018, Mass diff 0 (0 ppm), Formula C11H10ClO', 196.99208: 'Theoretical m/z 196.992481, Mass diff 0 (0 ppm), Formula C10H7Cl2', 203.03725: 'Theoretical m/z 203.037601, Mass diff 0 (0 ppm), Formula C11H8ClN2', 203.06287: 'Theoretical m/z 203.062209, Mass diff 0.001 (3.25 ppm), SMILES ClC=1C=CC=CC1C=CCC(C)(C)C, Annotation [C13H17Cl-5H]+, Rule of HR True', 205.01678: 'Theoretical m/z 205.016865, Mass diff 0 (0 ppm), Formula C10H6ClN2O', 207.0574: 'Theoretical m/z 207.057668, Mass diff 0 (0 ppm), Formula C12H12ClO', 216.03247: 'Theoretical m/z 216.032297, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-3H]+, Rule of HR True', 217.0407: 'Theoretical m/z 217.040122, Mass diff 0.001 (2.67 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-2H]+, Rule of HR False', 230.04839: 'Theoretical m/z 230.0485, Mass diff 0 (0 ppm), Formula C12H9ClN3', 234.04297: 'Theoretical m/z 234.042865, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)CO, Annotation [C11H10ClN3O-H]+, Rule of HR True', 240.0096: 'Theoretical m/z 240.008985, Mass diff 0.001 (2.56 ppm), SMILES ClC1=CC=C(C=CN2N=CN=C2)C(Cl)=C1, Annotation [C10H7Cl2N3+H]+, Rule of HR True', 252.00932: 'Theoretical m/z 252.008976, Mass diff 0 (1.37 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)C)C(Cl)=C1, Annotation [C11H9Cl2N3-H]+, Rule of HR True', 264.0097: 'Theoretical m/z 264.009528, Mass diff -0.001 (0 ppm), Formula C12H8Cl2N3', 270.01987: 'Theoretical m/z 270.019545, Mass diff 0 (1.21 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CO)C(Cl)=C1, Annotation [C11H9Cl2N3O+H]+, Rule of HR True', 278.02554: 'Theoretical m/z 278.024621, Mass diff 0.001 (3.3 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CCC)C(Cl)=C1, Annotation [C13H13Cl2N3-3H]+, Rule of HR True'} +NUM_PEAKS=52 +COMPOUND_NAME=Diniconazole +RETENTION_TIME=6.999194 +PRECURSOR_MZ=326.0832 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +87.0807 115189.0 +110.0716 52760.0 +123.00002 65949.0 +136.00755 116731.0 +137.01562 125799.0 +141.07028 87788.0 +143.08594 53581.0 +145.0649 52799.0 +148.08749 54447.0 +150.02344 61653.0 +153.07042 57255.0 +154.07816 75541.0 +158.97679 4013011.0 +162.0233 223821.0 +164.03891 43958.0 +165.01022 141964.0 +166.0183 79777.0 +169.10155 324107.0 +170.97658 348553.0 +172.95621 929271.0 +172.96719 160833.0 +172.99223 196389.0 +175.0313 83110.0 +176.03931 389366.0 +179.02609 125863.0 +180.03384 98155.0 +182.07175 55824.0 +182.97643 126111.0 +184.99236 46623.0 +185.98766 43685.0 +189.0215 81465.0 +189.04662 463062.0 +190.02985 105876.0 +191.02502 124599.0 +193.04185 237565.0 +196.99208 133380.0 +203.03725 47288.0 +203.06287 40626.0 +204.07076 337511.0 +205.01678 42726.0 +207.0574 131489.0 +209.9998 62865.0 +216.03247 187324.0 +217.0407 287524.0 +224.01547 69804.0 +230.04839 54464.0 +234.04297 67828.0 +240.0096 86885.0 +252.00932 126391.0 +264.0097 43206.0 +270.01987 48934.0 +278.02554 102202.0 +END IONS + +BEGIN IONS +SCANNUMBER=3124 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C17H13N3OClF +INCHIKEY=ZMYFCFLJBGAQRS-IAGOWNOFSA-N +INCHI= +SMILES=Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={91.05464: 'Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 101.03878: 'Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5', 113.01572: 'Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True', 113.04023: 'Theoretical m/z 113.040268, Mass diff -0.001 (0 ppm), Formula C6H6FO', 119.04978: 'Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O', 121.04521: 'Theoretical m/z 121.044809, Mass diff 0 (3.32 ppm), SMILES FC1=CC=C(C=C1)CC, Annotation [C8H9F-3H]+, Rule of HR True', 123.02455: 'Theoretical m/z 123.024072, Mass diff 0 (3.89 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True', 129.04501: 'Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2', 138.99483: 'Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True', 141.01048: 'Theoretical m/z 141.010166, Mass diff 0 (2.23 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-H]+, Rule of HR True'} +NUM_PEAKS=12 +COMPOUND_NAME=Epoxiconazole +RETENTION_TIME=6.999194 +PRECURSOR_MZ=330.0806 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +91.05464 783917.0 +101.03878 454726.0 +113.01572 623551.0 +113.04023 604178.0 +119.04978 1591248.0 +121.04307 362239.0 +121.04521 27069946.0 +123.02455 5942544.0 +123.03517 2030362.0 +129.04501 7068444.0 +138.99483 468356.0 +141.01048 1219612.0 +END IONS + +BEGIN IONS +SCANNUMBER=2581 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C14H15N3O2Cl2 +INCHIKEY=DWRKFAJEBUWTQM-UHFFFAOYSA-N +INCHI= +SMILES=CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={122.99965: 'Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl', 125.01532: 'Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 158.97626: 'Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 172.9556: 'Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True', 172.99223: 'Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True', 174.97166: 'Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True', 190.96622: 'Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True', 199.00793: 'Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2'} +NUM_PEAKS=10 +COMPOUND_NAME=Etaconazole +RETENTION_TIME=6.802904 +PRECURSOR_MZ=328.0626 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +122.99965 480348.0 +125.01532 599928.0 +137.01562 455760.0 +158.97626 39434140.0 +164.03891 610435.0 +172.9556 1469728.0 +172.99223 970218.0 +174.97166 597883.0 +190.96622 527039.0 +199.00793 567443.0 +END IONS + +BEGIN IONS +SCANNUMBER=1043 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C11H19N3O +INCHIKEY=BBXXLROWFHWFQY-UHFFFAOYSA-N +INCHI= +SMILES=CCCCc1c(O)nc(=NCC)[nH]c1C +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={93.07027: 'Theoretical m/z 93.069877, Mass diff 0 (4.23 ppm), SMILES C=C(C)CCCC, Annotation [C7H14-5H]+, Rule of HR True', 95.06072: 'Theoretical m/z 95.060375, Mass diff 0 (3.63 ppm), SMILES N1=CC=C(NC1)C, Annotation [C5H8N2-H]+, Rule of HR True', 95.08585: 'Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True', 96.0446: 'Theoretical m/z 96.044389, Mass diff 0 (2.2 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-3H]+, Rule of HR True', 97.03999: 'Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True', 98.06031: 'Theoretical m/z 98.060039, Mass diff 0 (2.76 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-H]+, Rule of HR True', 105.07019: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 107.07314: 'Theoretical m/z 107.072949, Mass diff 0 (1.79 ppm), SMILES N=CC(=C)CCCC, Annotation [C7H13N-4H]+, Rule of HR False', 109.0761: 'Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True', 110.06044: 'Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES N=C(O)C(=CC)CC, Annotation [C6H11NO-3H]+, Rule of HR True', 110.0716: 'Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=C1N=CC=C(N1)C, Annotation [C5H7N3+H]+, Rule of HR True', 110.09671: 'Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True', 112.11221: 'Theoretical m/z 112.112072, Mass diff 0 (1.23 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-H]+, Rule of HR True', 114.06642: 'Theoretical m/z 114.066188, Mass diff 0 (2.03 ppm), SMILES OC=NC(=NCC)N, Annotation [C4H9N3O-H]+, Rule of HR True', 120.081: 'Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True', 122.07138: 'Theoretical m/z 122.07127, Mass diff 0 (0.9 ppm), SMILES N1=CC=C(NC1=NC)C, Annotation [C6H9N3-H]+, Rule of HR True', 122.09672: 'Theoretical m/z 122.096422, Mass diff 0 (2.44 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True', 123.05569: 'Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=NCNC(=C1C)C, Annotation [C6H10N2O-3H]+, Rule of HR True', 138.06627: 'Theoretical m/z 138.066181, Mass diff 0 (0.65 ppm), SMILES OC1=NC(=NC)NC(=C1)C, Annotation [C6H9N3O-H]+, Rule of HR True', 140.10709: 'Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True', 150.10286: 'Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N=C1N=CC(=CN1)CCCC, Annotation [C8H13N3-H]+, Rule of HR True', 152.08211: 'Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True', 165.10242: 'Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES N=CN=C(O)C(=CC)CCCC, Annotation [C9H16N2O-3H]+, Rule of HR True', 166.09755: 'Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES N=C1N=C(O)C(=CN1)CCCC, Annotation [C8H13N3O-H]+, Rule of HR True', 182.12912: 'Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True', 193.13402: 'Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True', 210.15997: 'Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True'} +NUM_PEAKS=32 +COMPOUND_NAME=Ethirimol +RETENTION_TIME=2.246086 +PRECURSOR_MZ=210.1608 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +93.07027 325229.0 +95.06072 869968.0 +95.08585 891568.0 +96.0446 781962.0 +97.03999 1008744.0 +98.06031 16588468.0 +105.07019 215544.0 +107.07314 1858556.0 +109.0761 345145.0 +110.06044 242964.0 +110.0716 341679.0 +110.09671 170712.0 +111.07922 353713.0 +112.11221 261603.0 +114.06642 269861.0 +120.081 391118.0 +122.07138 761007.0 +122.08405 230087.0 +122.09672 693029.0 +123.05569 456004.0 +124.06344 347297.0 +138.06627 3057256.0 +139.07446 2046408.0 +140.10709 14705233.0 +150.10286 1256237.0 +152.08211 570565.0 +165.10242 2897067.0 +166.09755 407251.0 +167.10577 1091732.0 +182.12912 2661313.0 +193.13402 1554662.0 +210.15997 2414378.0 +END IONS + +BEGIN IONS +SCANNUMBER=2543 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C14H17N3OCl2 +INCHIKEY=STMIIPIFODONDC-AWEZNQCLSA-N +INCHI= +SMILES=CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={115.05463: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 123.00002: 'Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl', 125.0157: 'Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl', 129.01041: 'Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO', 139.00626: 'Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2', 146.97656: 'Theoretical m/z 146.976286, Mass diff 0 (1.87 ppm), SMILES ClC1=CC=CC(Cl)=C1, Annotation [C6H4Cl2+H]+, Rule of HR True', 149.01559: 'Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl', 153.01047: 'Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO', 158.97679: 'Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 170.97658: 'Theoretical m/z 170.976281, Mass diff 0 (1.75 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-3H]+, Rule of HR True', 172.99223: 'Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True', 174.97166: 'Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True', 184.99236: 'Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True', 188.98734: 'Theoretical m/z 188.98685, Mass diff 0 (2.59 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-H]+, Rule of HR True'} +NUM_PEAKS=16 +COMPOUND_NAME=Hexaconazole +RETENTION_TIME=6.793731 +PRECURSOR_MZ=314.0833 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +115.05463 149487.0 +123.00002 104704.0 +125.0157 1580755.0 +129.01041 156034.0 +136.00755 162737.0 +139.00626 458884.0 +146.97656 554008.0 +149.01559 424582.0 +150.02344 1003022.0 +153.01047 351412.0 +158.97679 7629371.0 +170.97658 545468.0 +172.99223 112377.0 +174.97166 740773.0 +184.99236 690533.0 +188.98734 151249.0 +END IONS + +BEGIN IONS +SCANNUMBER=3476 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C18H24N3OCl +INCHIKEY=QTYCMDBMOLSEAM-UHFFFAOYSA-N +INCHI= +SMILES=CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 95.08585: 'Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCC(C)C, Annotation [C7H16-5H]+, Rule of HR True', 109.10148: 'Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC(C)C1CCCC1, Annotation [C8H16-3H]+, Rule of HR True', 115.05463: 'Theoretical m/z 115.054229, Mass diff 0 (3.49 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True', 116.06245: 'Theoretical m/z 116.062054, Mass diff 0 (3.41 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 128.06239: 'Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False', 139.03134: 'Theoretical m/z 139.030903, Mass diff 0 (3.15 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True', 149.01559: 'Theoretical m/z 149.015258, Mass diff 0 (2.23 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-5H]+, Rule of HR True', 151.03107: 'Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True', 155.06064: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 163.0309: 'Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True', 165.04663: 'Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True', 177.04655: 'Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CCCCC, Annotation [C11H15Cl-5H]+, Rule of HR True', 191.06258: 'Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)CC2CCCC2, Annotation [C12H15Cl-3H]+, Rule of HR True'} +NUM_PEAKS=18 +COMPOUND_NAME=Ipconazole +RETENTION_TIME=7.112235 +PRECURSOR_MZ=334.1694 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +89.03882 79221.0 +95.08585 152078.0 +109.10148 351087.0 +115.05463 110112.0 +116.06245 125067.0 +125.01532 7756546.0 +128.06239 168573.0 +130.078 83461.0 +139.03134 219182.0 +142.07797 176298.0 +149.01559 120448.0 +151.03107 544953.0 +155.06064 99629.0 +156.09335 164234.0 +163.0309 672001.0 +165.04663 173374.0 +177.04655 269267.0 +191.06258 291856.0 +END IONS + +BEGIN IONS +SCANNUMBER=3161 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C17H22N3OCl +INCHIKEY=XWPZUHJBOLQNMN-UHFFFAOYSA-N +INCHI= +SMILES=OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={95.08585: 'Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES CC1(C)CCCC1, Annotation [C7H14-3H]+, Rule of HR True', 107.08563: 'Theoretical m/z 107.085525, Mass diff 0 (0.98 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-5H]+, Rule of HR True', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 128.06239: 'Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False', 139.0309: 'Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True', 141.07028: 'Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9', 151.03107: 'Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True', 163.0309: 'Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True', 165.04663: 'Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True', 177.04655: 'Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC(C)CC, Annotation [C11H15Cl-5H]+, Rule of HR True', 191.06258: 'Theoretical m/z 191.062209, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CCCCCC, Annotation [C12H17Cl-5H]+, Rule of HR True'} +NUM_PEAKS=13 +COMPOUND_NAME=Metconazole +RETENTION_TIME=7.017605 +PRECURSOR_MZ=320.1538 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +95.08585 468079.0 +107.08563 155599.0 +125.01532 7873925.0 +128.06239 109318.0 +139.0309 414801.0 +141.07028 83342.0 +142.07797 413140.0 +151.03107 437268.0 +156.09335 90865.0 +163.0309 398692.0 +165.04663 82686.0 +177.04655 645875.0 +191.06258 194319.0 +END IONS + +BEGIN IONS +SCANNUMBER=1883 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C17H12N2OClF +INCHIKEY=SAPGTCDSBGMXCD-KRWDZBQOSA-N +INCHI= +SMILES=Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={113.03991: 'Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO', 123.02419: 'Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True', 123.03554: 'Theoretical m/z 123.035851, Mass diff 0 (0 ppm), Formula C6H4FN2', 128.04956: 'Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N', 129.01041: 'Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO', 133.0451: 'Theoretical m/z 133.044809, Mass diff 0 (2.19 ppm), SMILES FC1=CC=C(C=C1)CC=C, Annotation [C9H9F-3H]+, Rule of HR True', 138.99483: 'Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True', 139.00581: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2', 140.02657: 'Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN', 146.06032: 'Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO', 148.05606: 'Theoretical m/z 148.055703, Mass diff 0 (2.41 ppm), SMILES FC1=CC=C(C=C1)CCC=N, Annotation [C9H10FN-3H]+, Rule of HR True', 149.01559: 'Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True', 155.06064: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 156.06824: 'Theoretical m/z 156.068748, Mass diff 0 (0 ppm), Formula C10H8N2', 157.07619: 'Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2', 164.0265: 'Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True', 175.06673: 'Theoretical m/z 175.066598, Mass diff 0 (0.75 ppm), SMILES FC1=CC=C(C=C1)CCC=NC=N, Annotation [C10H11FN2-3H]+, Rule of HR True', 176.05058: 'Theoretical m/z 176.050622, Mass diff 0 (0.24 ppm), SMILES FC1=CC=C(C=C1)C(O)C(=C)C=N, Annotation [C10H10FNO-3H]+, Rule of HR True', 177.06996: 'Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9', 183.0555: 'Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True', 183.06081: 'Theoretical m/z 183.060449, Mass diff 0 (1.97 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2, Annotation [C13H11F-3H]+, Rule of HR True', 197.07671: 'Theoretical m/z 197.076104, Mass diff 0.001 (3.07 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)C, Annotation [C14H13F-3H]+, Rule of HR True', 203.0621: 'Theoretical m/z 203.061512, Mass diff 0.001 (2.9 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=NC=NC2, Annotation [C11H9FN2O-H]+, Rule of HR True', 204.08092: 'Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N', 205.06487: 'Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O', 207.06059: 'Theoretical m/z 207.060454, Mass diff 0 (0.65 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-5H]+, Rule of HR True', 209.07669: 'Theoretical m/z 209.076104, Mass diff 0.001 (2.8 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-3H]+, Rule of HR True', 217.0218: 'Theoretical m/z 217.021478, Mass diff 0 (1.48 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-3H]+, Rule of HR True', 219.03754: 'Theoretical m/z 219.037128, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-H]+, Rule of HR True', 222.07198: 'Theoretical m/z 222.071349, Mass diff 0.001 (2.84 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-5H]+, Rule of HR True', 223.03162: 'Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True', 224.08748: 'Theoretical m/z 224.086999, Mass diff 0 (2.15 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-3H]+, Rule of HR True', 225.07111: 'Theoretical m/z 225.071023, Mass diff 0 (0.39 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13FO-3H]+, Rule of HR True', 231.03761: 'Theoretical m/z 231.037134, Mass diff 0 (2.06 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)C, Annotation [C14H12ClF-3H]+, Rule of HR True', 232.07594: 'Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO', 234.07179: 'Theoretical m/z 234.071349, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FN-5H]+, Rule of HR True', 235.032: 'Theoretical m/z 235.032047, Mass diff 0 (0.2 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10ClFO-H]+, Rule of HR True', 235.05521: 'Theoretical m/z 235.055918, Mass diff 0 (0 ppm), Formula C16H8FO', 236.06332: 'Theoretical m/z 236.063188, Mass diff 0 (0.56 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15FO-6H]+, Rule of HR False', 243.03766: 'Theoretical m/z 243.037134, Mass diff 0.001 (2.17 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12ClF-3H]+, Rule of HR True', 250.06654: 'Theoretical m/z 250.066268, Mass diff 0 (1.09 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-5H]+, Rule of HR True', 251.07462: 'Theoretical m/z 251.074093, Mass diff 0.001 (2.1 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-4H]+, Rule of HR False', 251.0981: 'Theoretical m/z 251.097909, Mass diff 0 (0.76 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15FN2-3H]+, Rule of HR True', 252.08234: 'Theoretical m/z 252.081918, Mass diff 0 (1.67 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-3H]+, Rule of HR True', 260.06421: 'Theoretical m/z 260.063678, Mass diff 0.001 (2.04 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13ClFN-H]+, Rule of HR True', 261.08243: 'Theoretical m/z 261.082239, Mass diff 0 (0.73 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-3H]+, Rule of HR True', 263.09796: 'Theoretical m/z 263.097889, Mass diff 0 (0.27 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-H]+, Rule of HR True', 270.04846: 'Theoretical m/z 270.048028, Mass diff 0 (1.6 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2Cl, Annotation [C16H13ClFN-3H]+, Rule of HR True'} +NUM_PEAKS=59 +COMPOUND_NAME=Nuarimol +RETENTION_TIME=6.452959 +PRECURSOR_MZ=315.0705 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +113.03991 15277.0 +123.02419 689099.0 +123.03554 68936.0 +128.04956 14564.0 +129.01041 14843.0 +133.0451 22041.0 +138.99483 1332636.0 +139.00581 94456.0 +140.02657 19300.0 +146.06032 14189.0 +148.05606 39683.0 +149.01559 14981.0 +155.06064 19858.0 +156.06824 55221.0 +157.07619 36997.0 +164.0265 18608.0 +175.06673 21221.0 +176.05058 19072.0 +177.06996 49682.0 +183.0555 30209.0 +183.06081 88118.0 +184.06332 19768.0 +184.06868 59202.0 +196.06854 97299.0 +197.07671 61139.0 +203.0621 35166.0 +204.06998 19803.0 +204.08092 49291.0 +205.06487 29754.0 +207.06059 882384.0 +208.0686 634275.0 +209.07669 25592.0 +217.0218 165488.0 +219.03754 41019.0 +222.07198 384808.0 +223.03162 30017.0 +223.0799 43854.0 +224.08748 416242.0 +225.07111 247098.0 +225.09467 22048.0 +231.03761 14704.0 +232.07594 99246.0 +234.07179 197210.0 +235.032 192527.0 +235.05521 28642.0 +235.07939 264307.0 +236.06332 486776.0 +242.08463 14147.0 +243.03766 1030291.0 +250.06654 105369.0 +251.07462 143926.0 +251.0981 73184.0 +252.08234 1413294.0 +260.06421 35847.0 +261.08243 111553.0 +262.0907 121243.0 +263.09796 32958.0 +269.04013 16405.0 +270.04846 16960.0 +END IONS + +BEGIN IONS +SCANNUMBER=1764 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C15H20N3OCl +INCHIKEY=RMOGWMIKYWRTKW-UONOGXRCSA-N +INCHI= +SMILES=OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={87.0807: 'Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True', 89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 95.04928: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 102.04659: 'Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6', 103.05439: 'Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7', 113.0154: 'Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True', 115.0543: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.06211: 'Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 137.01562: 'Theoretical m/z 137.015252, Mass diff 0 (2.68 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-3H]+, Rule of HR True', 139.0309: 'Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True', 141.01048: 'Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO', 151.03107: 'Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True', 165.04663: 'Theoretical m/z 165.047103, Mass diff 0 (0 ppm), Formula C10H10Cl'} +NUM_PEAKS=22 +COMPOUND_NAME=Paclobutrazol +RETENTION_TIME=6.358851 +PRECURSOR_MZ=294.1362 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +87.0807 394679.0 +89.03882 144548.0 +91.05441 100589.0 +95.04928 72012.0 +102.04659 60868.0 +103.05439 512214.0 +113.0154 191248.0 +115.0543 61507.0 +116.06211 61856.0 +125.01532 6037114.0 +126.01882 85997.0 +127.01254 4019573.0 +129.07021 226797.0 +130.078 602958.0 +137.01562 331896.0 +139.0309 780894.0 +140.99162 137268.0 +141.00285 65567.0 +141.01048 108664.0 +151.03107 202825.0 +165.04663 986782.0 +173.50876 86407.0 +END IONS + +BEGIN IONS +SCANNUMBER=2459 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C13H15N3Cl2 +INCHIKEY=WKBPZYKAUNRMKP-JTQLQIEISA-N +INCHI= +SMILES=CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1 +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={102.04659: 'Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6', 122.99965: 'Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 158.97626: 'Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 172.99223: 'Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True'} +NUM_PEAKS=5 +COMPOUND_NAME=Penconazole +RETENTION_TIME=6.747501 +PRECURSOR_MZ=284.0724 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +102.04659 746383.0 +122.99965 1405085.0 +137.01562 2859486.0 +158.97626 62049868.0 +172.99223 3885430.0 +END IONS + +BEGIN IONS +SCANNUMBER=3131 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C15H17N3O2Cl2 +INCHIKEY=STJLVHWMYQXCPB-UHFFFAOYSA-N +INCHI= +SMILES=CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={122.99965: 'Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl', 158.97626: 'Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 172.9556: 'Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True', 186.97108: 'Theoretical m/z 186.9712, Mass diff 0 (0.64 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-3H]+, Rule of HR True', 190.96622: 'Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True'} +NUM_PEAKS=5 +COMPOUND_NAME=Propiconazole +RETENTION_TIME=6.999194 +PRECURSOR_MZ=342.0777 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +122.99965 303053.0 +158.97626 24240670.0 +172.9556 1323126.0 +186.97108 391981.0 +190.96622 431621.0 +END IONS + +BEGIN IONS +SCANNUMBER=2993 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C16H22N3OCl +INCHIKEY=PXMNMQRDXWABCY-INIZCTEOSA-N +INCHI= +SMILES=Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 103.05439: 'Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True', 115.0543: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.06211: 'Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 133.06488: 'Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 139.0309: 'Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True', 143.06068: 'Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2', 144.09352: 'Theoretical m/z 144.0939, Mass diff 0 (0 ppm), Formula C11H12', 151.03107: 'Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True', 165.04663: 'Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True', 179.0621: 'Theoretical m/z 179.062753, Mass diff 0 (0 ppm), Formula C11H12Cl'} +NUM_PEAKS=15 +COMPOUND_NAME=Tebuconazole +RETENTION_TIME=6.933391 +PRECURSOR_MZ=308.1532 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +89.03882 78455.0 +103.05439 150981.0 +115.0543 806550.0 +116.06211 1104744.0 +125.01532 7312966.0 +129.07021 192428.0 +130.078 394675.0 +133.06488 89665.0 +137.01562 81241.0 +139.0309 552019.0 +143.06068 143813.0 +144.09352 109186.0 +151.03107 2225088.0 +165.04663 474739.0 +179.0621 93619.0 +END IONS + +BEGIN IONS +SCANNUMBER=1845 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C13H11N3OCl2F4 +INCHIKEY=LQDARGUHUSPFNL-QMMMGPOBSA-N +INCHI= +SMILES=Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={115.05463: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 149.01559: 'Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl', 150.02344: 'Theoretical m/z 150.023428, Mass diff -0.001 (0 ppm), Formula C4H6ClFN3', 158.97679: 'Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 176.96693: 'Theoretical m/z 176.967409, Mass diff 0 (0 ppm), Formula C7H4Cl2F', 184.99236: 'Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True'} +NUM_PEAKS=6 +COMPOUND_NAME=Tetraconazole +RETENTION_TIME=6.434036 +PRECURSOR_MZ=372.0302 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +115.05463 210733.0 +149.01559 493803.0 +150.02344 1143618.0 +158.97679 15780315.0 +176.96693 301907.0 +184.99236 249943.0 +END IONS + +BEGIN IONS +SCANNUMBER=2640 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C15H15N3OClF3 +INCHIKEY=HSMVPDGQOIQYSR-UHFFFAOYSA-N +INCHI= +SMILES=CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1 +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={278.05542: 'Theoretical m/z 278.055408, Mass diff 0 (0.04 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=CCOCCC, Annotation [C12H13ClF3NO-H]+, Rule of HR True', 346.09351: 'Theoretical m/z 346.092848, Mass diff 0.001 (1.91 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=C(N2C=NC=C2)COCCC, Annotation [C15H15ClF3N3O+H]+, Rule of HR True'} +NUM_PEAKS=2 +COMPOUND_NAME=Triflumizole +RETENTION_TIME=6.821252 +PRECURSOR_MZ=346.094 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +278.05542 29552484.0 +346.09351 955540.0 +END IONS + +BEGIN IONS +SCANNUMBER=2549 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C17H20N3OCl +INCHIKEY=PPDBOQMNKNNODG-QGZVFWFLSA-N +INCHI= +SMILES=OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 91.05464: 'Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 95.04953: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 95.08585: 'Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCC(C)(C)CC, Annotation [C7H16-5H]+, Rule of HR True', 105.04505: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 105.07019: 'Theoretical m/z 105.069876, Mass diff 0 (2.99 ppm), SMILES C=CC=1C=CC=CC1, Annotation [C8H8+H]+, Rule of HR True', 109.06509: 'Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O', 109.10148: 'Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-3H]+, Rule of HR True', 113.01572: 'Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True', 115.05463: 'Theoretical m/z 115.054223, Mass diff 0 (3.53 ppm), SMILES C=1C=CC(=CC1)C=CC, Annotation [C9H10-3H]+, Rule of HR True', 123.0806: 'Theoretical m/z 123.080438, Mass diff 0 (1.32 ppm), SMILES OC1C(=C)CCC1(C)C, Annotation [C8H14O-3H]+, Rule of HR True', 124.08866: 'Theoretical m/z 124.088268, Mass diff 0 (3.16 ppm), SMILES OC1(C)CCCC1(C)C, Annotation [C8H16O-4H]+, Rule of HR False', 125.0157: 'Theoretical m/z 125.015255, Mass diff 0 (3.56 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 128.06239: 'Theoretical m/z 128.062054, Mass diff 0 (2.62 ppm), SMILES C=1C=CC(=CC1)C=CCC, Annotation [C10H12-4H]+, Rule of HR False', 138.99483: 'Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO', 139.03134: 'Theoretical m/z 139.030897, Mass diff 0 (3.19 ppm), SMILES ClC1=CC=C(C=C)C=C1, Annotation [C8H7Cl+H]+, Rule of HR True', 141.01048: 'Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO', 141.07028: 'Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9', 145.0649: 'Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O', 149.01559: 'Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-3H]+, Rule of HR True', 151.03107: 'Theoretical m/z 151.030903, Mass diff 0 (1.11 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-H]+, Rule of HR True', 153.06992: 'Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9', 155.06064: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 155.07307: 'Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N', 155.08603: 'Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11', 162.97058: 'Theoretical m/z 162.969915, Mass diff -0.001 (0 ppm), Formula C7ClN2O', 163.0309: 'Theoretical m/z 163.030908, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-3H]+, Rule of HR True', 165.04663: 'Theoretical m/z 165.046558, Mass diff 0 (0.44 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-H]+, Rule of HR True', 165.06996: 'Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9', 167.08606: 'Theoretical m/z 167.086075, Mass diff -0.001 (0 ppm), Formula C13H11', 174.97041: 'Theoretical m/z 174.969915, Mass diff -0.001 (0 ppm), Formula C8ClN2O', 175.0313: 'Theoretical m/z 175.030898, Mass diff 0 (2.3 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-5H]+, Rule of HR True', 177.04655: 'Theoretical m/z 177.046548, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-3H]+, Rule of HR True', 181.10179: 'Theoretical m/z 181.10118, Mass diff 0.001 (3.37 ppm), SMILES C=1C=CC(=CC1)C=C2CCC(C)(C)C2, Annotation [C14H18-5H]+, Rule of HR True', 189.04662: 'Theoretical m/z 189.046554, Mass diff 0 (0.35 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-5H]+, Rule of HR True', 190.04179: 'Theoretical m/z 190.041808, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CCN, Annotation [C11H14ClN-5H]+, Rule of HR True', 191.06258: 'Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-3H]+, Rule of HR True'} +NUM_PEAKS=59 +COMPOUND_NAME=Triticonazole +RETENTION_TIME=6.793731 +PRECURSOR_MZ=318.1369 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +89.03882 57349.0 +91.05464 43853.0 +95.04953 68354.0 +95.08585 78735.0 +105.04505 52373.0 +105.07019 44975.0 +109.06509 75668.0 +109.10148 51915.0 +113.01572 53023.0 +115.05463 68376.0 +123.0806 45319.0 +124.08866 67815.0 +125.0157 4347652.0 +127.01254 310325.0 +128.06239 303332.0 +130.078 46406.0 +138.99483 44710.0 +139.03134 105057.0 +141.0033 76537.0 +141.01048 71845.0 +141.07028 162099.0 +142.07797 64263.0 +145.0649 84426.0 +149.01559 164192.0 +150.97079 108504.0 +151.01263 78052.0 +151.03107 81877.0 +152.0202 168874.0 +152.06247 59642.0 +153.06992 138585.0 +154.07816 168480.0 +155.00728 52088.0 +155.06064 174636.0 +155.07307 63253.0 +155.08603 105852.0 +156.09389 497246.0 +160.97346 52002.0 +161.97681 59631.0 +162.0233 93274.0 +162.97058 1449389.0 +163.0309 743940.0 +165.04663 51233.0 +165.06996 567265.0 +166.07343 191274.0 +167.0768 126513.0 +167.08606 45824.0 +174.97041 93433.0 +175.0313 553302.0 +176.03931 76155.0 +177.04655 73758.0 +178.96568 128779.0 +181.10179 157033.0 +185.07611 76498.0 +188.98663 142622.0 +189.04662 686868.0 +189.05568 66741.0 +190.04179 48399.0 +191.06258 581232.0 +196.12456 74697.0 +END IONS + +BEGIN IONS +SCANNUMBER=3229 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C43H69NO10 +INCHIKEY=KWVYSEWJJXXTEZ-GDMNSMANSA-N +INCHI= +SMILES=CCOC1C(OC)C(OC2CC3C(C2)C(=CC2C3C=C3C2CC(=O)OC(CC)CCCC(C(C3=O)C)OC2CCC(C(O2)C)N(C)C)C)OC(C1OC)C +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={85.06505: 'Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True', 87.04429: 'Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True', 95.04928: 'Theoretical m/z 95.049144, Mass diff 0 (1.43 ppm), SMILES O=CC1=CCCC1, Annotation [C6H8O-H]+, Rule of HR True', 97.06514: 'Theoretical m/z 97.064788, Mass diff 0 (3.63 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True', 98.09655: 'Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True', 99.04415: 'Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True', 99.08067: 'Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True', 101.06004: 'Theoretical m/z 101.059709, Mass diff 0 (3.28 ppm), SMILES O(C)CCOCC, Annotation [C5H12O2-3H]+, Rule of HR True', 111.04435: 'Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True', 115.0755: 'Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True', 124.11241: 'Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N', 125.05997: 'Theoretical m/z 125.059703, Mass diff 0 (2.13 ppm), SMILES O=C(O)CC1C=CCC1, Annotation [C7H10O2-H]+, Rule of HR True', 127.07556: 'Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True', 142.12299: 'Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True', 157.08623: 'Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True', 160.13321: 'Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True', 169.10155: 'Theoretical m/z 169.10118, Mass diff 0 (2.19 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1, Annotation [C13H18-5H]+, Rule of HR True', 183.11732: 'Theoretical m/z 183.11682, Mass diff 0 (2.73 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C14H20-5H]+, Rule of HR True', 211.11166: 'Theoretical m/z 211.111739, Mass diff 0 (0.38 ppm), SMILES O=CC1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C15H20O-5H]+, Rule of HR True', 213.09132: 'Theoretical m/z 213.091003, Mass diff 0 (1.49 ppm), SMILES O=CC1=CC2C(C=C(C)C3CC(O)CC23)C1, Annotation [C14H18O2-5H]+, Rule of HR True'} +NUM_PEAKS=21 +COMPOUND_NAME=Spinetoram L +RETENTION_TIME=6.970665 +PRECURSOR_MZ=760.5021 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +85.06505 76410.0 +87.04429 159491.0 +95.04928 101292.0 +97.06514 990457.0 +98.09655 3217928.0 +99.04415 293676.0 +99.08067 604833.0 +101.06004 88798.0 +111.04435 94328.0 +115.0755 369305.0 +124.11241 164399.0 +125.05997 306356.0 +127.07556 185334.0 +142.12299 6861919.0 +157.08623 113064.0 +160.13321 150610.0 +169.10155 133452.0 +173.50752 93996.0 +183.11732 117521.0 +211.11166 121662.0 +213.09132 89441.0 +END IONS + +BEGIN IONS +SCANNUMBER=3373 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C49H75NO13 +INCHIKEY=GCKZANITAMOIAR-XWVCPFKXSA-N +INCHI= +SMILES=CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={95.04928: 'Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1CC=CC(C)C1, Annotation [C6H10O-3H]+, Rule of HR True', 98.06031: 'Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO', 108.08107: 'Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N', 109.10148: 'Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES C=CCCC(C)CC, Annotation [C8H16-3H]+, Rule of HR True', 114.0916: 'Theoretical m/z 114.09134, Mass diff 0 (2.28 ppm), SMILES O(C)CC(NC)CC, Annotation [C6H15NO-3H]+, Rule of HR True', 119.08569: 'Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11', 123.11689: 'Theoretical m/z 123.11683, Mass diff 0 (0.49 ppm), SMILES C=CC(C)CC(C)CC, Annotation [C9H18-3H]+, Rule of HR True', 126.09174: 'Theoretical m/z 126.091889, Mass diff 0 (0 ppm), Formula C7H12NO', 140.10709: 'Theoretical m/z 140.107539, Mass diff 0 (0 ppm), Formula C8H14NO', 158.11794: 'Theoretical m/z 158.117557, Mass diff 0 (2.42 ppm), SMILES O(C)C1CCOC(C)C1NC, Annotation [C8H17NO2-H]+, Rule of HR True'} +NUM_PEAKS=11 +COMPOUND_NAME=Emamectin benzoate +RETENTION_TIME=6.999389 +PRECURSOR_MZ=886.5328 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +95.04928 292923.0 +98.06031 268499.0 +108.08107 688810.0 +109.10148 229513.0 +114.0916 233366.0 +119.08569 201386.0 +123.11689 375128.0 +126.09174 1876739.0 +140.10709 213152.0 +158.11794 18414448.0 +173.50876 230972.0 +END IONS + +BEGIN IONS +SCANNUMBER=1283 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C20H33NO +INCHIKEY=RYAUSSKQMZRMAI-ALOPSCKCSA-N +INCHI= +SMILES=CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 98.09655: 'Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(CCC)CCC, Annotation [C6H15N-3H]+, Rule of HR True', 102.09142: 'Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OC(C)CN(C)C, Annotation [C5H13NO-H]+, Rule of HR True', 105.0699: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 107.08563: 'Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11', 116.10709: 'Theoretical m/z 116.106993, Mass diff 0 (0.84 ppm), SMILES O1CCN(C)CC1C, Annotation [C6H13NO+H]+, Rule of HR True', 117.06997: 'Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-3H]+, Rule of HR True', 119.08569: 'Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-H]+, Rule of HR True', 130.1226: 'Theoretical m/z 130.122633, Mass diff 0 (0.25 ppm), SMILES O1C(C)CN(C)CC1C, Annotation [C7H15NO+H]+, Rule of HR True', 132.09351: 'Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False', 145.10147: 'Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13', 147.11678: 'Theoretical m/z 147.116825, Mass diff 0 (0.3 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True', 161.13254: 'Theoretical m/z 161.13248, Mass diff 0 (0.37 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True', 304.26379: 'Theoretical m/z 304.263502, Mass diff 0 (0.95 ppm), SMILES O1C(C)CN(CC1C)CC(C)CC2=CC=C(C=C2)C(C)(C)C, Annotation [C20H33NO+H]+, Rule of HR True'} +NUM_PEAKS=14 +COMPOUND_NAME=Fenpropimorph +RETENTION_TIME=4.613603 +PRECURSOR_MZ=304.2642 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +91.05441 1025363.0 +98.09655 5764430.0 +102.09142 427096.0 +105.0699 3838997.0 +107.08563 608609.0 +116.10709 2962134.0 +117.06997 1187727.0 +119.08569 5923314.0 +130.1226 4460902.0 +132.09351 5501752.0 +145.10147 350602.0 +147.11678 29169826.0 +161.13254 881881.0 +304.26379 2555976.0 +END IONS + +BEGIN IONS +SCANNUMBER=4501 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C21H24O4Cl2 +INCHIKEY=DTDSAWVUFPGDMX-UHFFFAOYSA-N +INCHI= +SMILES=CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={313.03952: 'Theoretical m/z 313.039289, Mass diff 0 (0.74 ppm), SMILES O=C1OC2(C(O)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C15H14Cl2O3+H]+, Rule of HR True', 411.11246: 'Theoretical m/z 411.11244, Mass diff 0 (0.05 ppm), SMILES O=C1OC2(C(OC(=O)C(C)(C)CC)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C21H24Cl2O4+H]+, Rule of HR True'} +NUM_PEAKS=3 +COMPOUND_NAME=Spirodiclofen +RETENTION_TIME=7.279784 +PRECURSOR_MZ=411.1127 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +313.03357 548684.0 +313.03952 12618725.0 +411.11246 2380661.0 +END IONS + +BEGIN IONS +SCANNUMBER=2899 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C41H65NO10 +INCHIKEY=SRJQTHAZUNRMPR-SFGMUSMWSA-N +INCHI= +SMILES=CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=CC1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={85.06505: 'Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True', 95.08585: 'Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCCCC, Annotation [C7H16-5H]+, Rule of HR True', 97.06514: 'Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-3H]+, Rule of HR True', 98.09655: 'Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True', 99.04415: 'Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True', 99.08067: 'Theoretical m/z 99.08044, Mass diff 0 (2.32 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-H]+, Rule of HR True', 101.05976: 'Theoretical m/z 101.059703, Mass diff 0 (0.56 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-H]+, Rule of HR True', 113.05991: 'Theoretical m/z 113.059709, Mass diff 0 (1.78 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-3H]+, Rule of HR True', 115.0755: 'Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-H]+, Rule of HR True', 124.11241: 'Theoretical m/z 124.112075, Mass diff 0 (2.7 ppm), SMILES N(C)(C)C(CC)CCC, Annotation [C8H19N-5H]+, Rule of HR True', 125.05997: 'Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES O(C)C1OC(C)CCC1, Annotation [C7H14O2-5H]+, Rule of HR True', 129.09106: 'Theoretical m/z 129.091007, Mass diff 0 (0.41 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-H]+, Rule of HR True', 142.12299: 'Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True', 145.08598: 'Theoretical m/z 145.085926, Mass diff 0 (0.37 ppm), SMILES O=CC(C)COCOCC, Annotation [C7H14O3-H]+, Rule of HR True', 155.08551: 'Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11', 157.08623: 'Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O=COC(CC)CCCCO, Annotation [C8H16O3-3H]+, Rule of HR True', 160.13321: 'Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True', 169.10155: 'Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13', 183.08075: 'Theoretical m/z 183.080449, Mass diff 0 (1.64 ppm), SMILES O=C(C1=CC2CC(C=CC2C1)C)CC, Annotation [C13H18O-7H]+, Rule of HR True', 197.09599: 'Theoretical m/z 197.096089, Mass diff 0 (0.5 ppm), SMILES O=C(C1=CC2C(C=CC(C)C2C)C1)CC, Annotation [C14H20O-7H]+, Rule of HR True', 199.07574: 'Theoretical m/z 199.075905, Mass diff 0 (0 ppm), Formula C13H11O2', 201.0916: 'Theoretical m/z 201.091008, Mass diff 0.001 (2.94 ppm), SMILES O=C(OC(C)CC)CC1C=CCC1C=C, Annotation [C13H20O2-7H]+, Rule of HR True', 225.09103: 'Theoretical m/z 225.091008, Mass diff 0 (0.1 ppm), SMILES O=CCC1C(=CC2CC(C=CC21)C)C(=O)CC, Annotation [C15H20O2-7H]+, Rule of HR True'} +NUM_PEAKS=24 +COMPOUND_NAME=Spinosad +RETENTION_TIME=6.884336 +PRECURSOR_MZ=732.4695 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +85.06505 290872.0 +95.08585 281431.0 +97.06514 4107321.0 +98.09655 11811636.0 +99.04415 1980639.0 +99.08067 1702591.0 +101.05976 1777858.0 +113.05991 355791.0 +115.0755 428942.0 +124.11241 549097.0 +125.05997 1372437.0 +129.09106 504378.0 +142.12299 24420248.0 +145.08598 799808.0 +155.08551 1085827.0 +157.08623 650576.0 +160.13321 457492.0 +169.10155 538427.0 +173.50937 310025.0 +183.08075 246373.0 +197.09599 753984.0 +199.07574 416158.0 +201.0916 354498.0 +225.09103 339682.0 +END IONS + +BEGIN IONS +SCANNUMBER=1978 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C21H27NO5 +INCHIKEY=CLSVJBIHYWPGQY-UHFFFAOYSA-N +INCHI= +SMILES=CCOC(=O)OC1=C(C(=NC21CCC(CC2)OC)O)c1cc(C)ccc1C +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={117.07031: 'Theoretical m/z 117.069879, Mass diff 0 (3.68 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-3H]+, Rule of HR True', 119.08569: 'Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-H]+, Rule of HR True', 131.08598: 'Theoretical m/z 131.085529, Mass diff 0 (3.44 ppm), SMILES C=CC1=CC(=CC=C1C)C, Annotation [C10H12-H]+, Rule of HR True', 143.08594: 'Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-3H]+, Rule of HR True', 145.06535: 'Theoretical m/z 145.064798, Mass diff 0.001 (3.81 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True', 145.10147: 'Theoretical m/z 145.101169, Mass diff 0 (2.07 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-H]+, Rule of HR True', 147.08087: 'Theoretical m/z 147.080448, Mass diff 0 (2.87 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-H]+, Rule of HR True', 155.08603: 'Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11', 157.10155: 'Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13', 160.11253: 'Theoretical m/z 160.112074, Mass diff 0 (2.85 ppm), SMILES N=CC(=C)C1=CC(=CC=C1C)C, Annotation [C11H13N+H]+, Rule of HR True', 169.10155: 'Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13', 173.06003: 'Theoretical m/z 173.059701, Mass diff 0 (1.9 ppm), SMILES O=COC=CC1=CC(=CC=C1C)C, Annotation [C11H12O2-3H]+, Rule of HR True', 173.09608: 'Theoretical m/z 173.09664, Mass diff 0 (0 ppm), Formula C12H13O', 183.11732: 'Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15', 188.10699: 'Theoretical m/z 188.106993, Mass diff 0 (0.01 ppm), SMILES OC1=NCC=C1C=2C=C(C=CC2C)C, Annotation [C12H13NO+H]+, Rule of HR True', 197.13313: 'Theoretical m/z 197.133026, Mass diff -0.001 (0 ppm), Formula C15H17', 207.11739: 'Theoretical m/z 207.117375, Mass diff -0.001 (0 ppm), Formula C16H15', 216.10236: 'Theoretical m/z 216.101902, Mass diff 0 (2.12 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)C, Annotation [C13H15NO2-H]+, Rule of HR True', 225.12729: 'Theoretical m/z 225.12794, Mass diff 0 (0 ppm), Formula C16H17O', 244.13345: 'Theoretical m/z 244.133213, Mass diff 0 (0.97 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)(C)CC, Annotation [C15H19NO2-H]+, Rule of HR True', 253.12317: 'Theoretical m/z 253.122855, Mass diff -0.001 (0 ppm), Formula C17H17O2', 270.14972: 'Theoretical m/z 270.148858, Mass diff 0.001 (3.19 ppm), SMILES OC1=NC(C=C1C=2C=C(C=CC2C)C)CCC(OC)C, Annotation [C17H23NO2-3H]+, Rule of HR True', 302.17508: 'Theoretical m/z 302.175062, Mass diff 0 (0.06 ppm), SMILES OC1=NC2(C(O)=C1C3=CC(=CC=C3C)C)CCC(OC)CC2, Annotation [C18H23NO3+H]+, Rule of HR True'} +NUM_PEAKS=25 +COMPOUND_NAME=Spirotetramat +RETENTION_TIME=6.637813 +PRECURSOR_MZ=374.1972 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +117.07031 3145654.0 +119.08569 1788706.0 +131.08598 559926.0 +143.08594 1443391.0 +145.06535 755443.0 +145.10147 3741174.0 +147.08087 660014.0 +155.08603 1939864.0 +157.10155 488130.0 +160.11253 518572.0 +169.10155 615151.0 +173.06003 2045691.0 +173.09608 1047769.0 +182.10933 614118.0 +183.11732 922964.0 +188.10699 1101991.0 +192.09375 469162.0 +197.13313 1231311.0 +207.11739 667038.0 +216.10236 45921764.0 +225.12729 615992.0 +244.13345 5845476.0 +253.12317 483222.0 +270.14972 5260680.0 +302.17508 467268.0 +END IONS + +BEGIN IONS +SCANNUMBER=2785 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C42H69NO10 +INCHIKEY=GOENIMGKWNZVDA-RWGFPKGXSA-N +INCHI= +SMILES=CCOC1C(OC)C(OC2CC3C(C2)C2C=C4C(C2CC3)CC(=O)OC(CC)CCCC(C(C4=O)C)OC2CCC(C(O2)C)N(C)C)OC(C1OC)C +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={87.04429: 'Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True', 95.04928: 'Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES OC1CCC(C)C1, Annotation [C6H12O-5H]+, Rule of HR True', 97.06488: 'Theoretical m/z 97.064788, Mass diff 0 (0.95 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True', 98.09655: 'Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True', 99.04415: 'Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True', 99.08067: 'Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True', 111.04435: 'Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True', 115.0755: 'Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True', 124.11241: 'Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N', 125.05997: 'Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES OCOC1CCC(C)C1, Annotation [C7H14O2-5H]+, Rule of HR True', 127.07556: 'Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True', 142.12299: 'Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True', 157.08623: 'Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True', 157.10155: 'Theoretical m/z 157.10118, Mass diff 0 (2.35 ppm), SMILES C1=CC2C(C1)CCC3CCCC32, Annotation [C12H18-5H]+, Rule of HR True', 160.13321: 'Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True', 171.11707: 'Theoretical m/z 171.11682, Mass diff 0 (1.46 ppm), SMILES C1=CC2C(CCC3CCCC23)C1C, Annotation [C13H20-5H]+, Rule of HR True', 199.11194: 'Theoretical m/z 199.111739, Mass diff 0 (1.01 ppm), SMILES O=CC1=CC2C(CCC3CCCC23)C1C, Annotation [C14H20O-5H]+, Rule of HR True', 203.10715: 'Theoretical m/z 203.106653, Mass diff 0 (2.45 ppm), SMILES O=CC1=CC2C(C1)CCC3CC(O)CC23, Annotation [C13H18O2-3H]+, Rule of HR True', 217.12222: 'Theoretical m/z 217.122308, Mass diff 0 (0.41 ppm), SMILES O=CC1=CC2C(CCC3CC(O)CC23)C1C, Annotation [C14H20O2-3H]+, Rule of HR True'} +NUM_PEAKS=19 +COMPOUND_NAME=Spinetoram J +RETENTION_TIME=6.875065 +PRECURSOR_MZ=748.4996 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +87.04429 367892.0 +95.04928 288081.0 +97.06488 2777411.0 +98.09655 8992013.0 +99.04415 801171.0 +99.08067 1598443.0 +111.04435 203657.0 +115.0755 975367.0 +124.11241 446241.0 +125.05997 894301.0 +127.07556 507677.0 +142.12299 18851726.0 +157.08623 430463.0 +157.10155 1058798.0 +160.13321 524113.0 +171.11707 230127.0 +199.11194 246050.0 +203.10715 581698.0 +217.12222 236328.0 +END IONS + +BEGIN IONS +SCANNUMBER=1646 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C25H24N4F6 +INCHIKEY=IQVNEKKDSLOHHK-UHFFFAOYSA-N +INCHI= +SMILES=CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={86.09703: 'Theoretical m/z 86.096974, Mass diff -0.001 (0 ppm), Formula C5H12N', 97.07668: 'Theoretical m/z 97.076573, Mass diff -0.001 (0 ppm), Formula C5H9N2', 102.04713: 'Theoretical m/z 102.04695, Mass diff -0.001 (0 ppm), Formula C8H6', 109.07671: 'Theoretical m/z 109.076573, Mass diff -0.001 (0 ppm), Formula C6H9N2', 111.09241: 'Theoretical m/z 111.092223, Mass diff -0.001 (0 ppm), Formula C6H11N2', 112.08799: 'Theoretical m/z 112.087472, Mass diff -0.001 (0 ppm), Formula C5H10N3', 113.10799: 'Theoretical m/z 113.107873, Mass diff -0.001 (0 ppm), Formula C6H13N2', 126.10352: 'Theoretical m/z 126.103122, Mass diff -0.001 (0 ppm), Formula C6H12N3', 128.1188: 'Theoretical m/z 128.118223, Mass diff 0.001 (4.5 ppm), SMILES N1=C(N)NCC(C)(C)C1, Annotation [C6H13N3+H]+, Rule of HR True', 151.03604: 'Theoretical m/z 151.035379, Mass diff 0.001 (4.38 ppm), SMILES FC(F)C1=CC=C(C=C)C=C1, Annotation [C9H8F2-3H]+, Rule of HR True', 153.11414: 'Theoretical m/z 153.113468, Mass diff 0.001 (4.39 ppm), SMILES N(=C)NC1=NCC(C)(C)CN1, Annotation [C7H14N4-H]+, Rule of HR True', 159.04243: 'Theoretical m/z 159.04216, Mass diff -0.001 (0 ppm), Formula C8H6F3', 163.12367: 'Theoretical m/z 163.123523, Mass diff -0.001 (0 ppm), Formula C10H15N2', 171.04259: 'Theoretical m/z 171.04216, Mass diff -0.001 (0 ppm), Formula C9H6F3', 178.04718: 'Theoretical m/z 178.046831, Mass diff -0.001 (0 ppm), Formula C10H6F2N', 183.04219: 'Theoretical m/z 183.04162, Mass diff 0.001 (3.12 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CC, Annotation [C10H9F3-3H]+, Rule of HR True', 196.0376: 'Theoretical m/z 196.036859, Mass diff 0.001 (3.78 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=N)C=C1, Annotation [C10H8F3N-3H]+, Rule of HR True', 198.05374: 'Theoretical m/z 198.053059, Mass diff -0.001 (0 ppm), Formula C10H7F3N', 209.05803: 'Theoretical m/z 209.05726, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CCC=C, Annotation [C12H11F3-3H]+, Rule of HR True', 213.06461: 'Theoretical m/z 213.063958, Mass diff -0.001 (0 ppm), Formula C10H8F3N2', 218.05339: 'Theoretical m/z 218.052979, Mass diff -0.001 (0 ppm), Formula C11H6F2N3', 223.04858: 'Theoretical m/z 223.047759, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC)C=C1, Annotation [C11H11F3N2-5H]+, Rule of HR True', 225.06474: 'Theoretical m/z 225.063958, Mass diff -0.001 (0 ppm), Formula C11H8F3N2', 238.05968: 'Theoretical m/z 238.058664, Mass diff 0.001 (4.27 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC=N)C=C1, Annotation [C11H10F3N3-3H]+, Rule of HR True', 239.08025: 'Theoretical m/z 239.079059, Mass diff 0.001 (4.98 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NN)C=C)C=C1, Annotation [C12H11F3N2-H]+, Rule of HR True', 247.08057: 'Theoretical m/z 247.079528, Mass diff -0.002 (0 ppm), Formula C12H9F2N4', 253.14586: 'Theoretical m/z 253.144769, Mass diff 0.001 (4.31 ppm), SMILES N(=CC=CC=1C=CC=CC1)NC2=NCC(C)(C)CN2, Annotation [C15H20N4-3H]+, Rule of HR True', 255.08643: 'Theoretical m/z 255.085193, Mass diff 0.001 (4.85 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)N)C=C1, Annotation [C11H11F3N4-H]+, Rule of HR True', 267.08603: 'Theoretical m/z 267.085199, Mass diff 0.001 (3.11 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)NC)C=C1, Annotation [C12H13F3N4-3H]+, Rule of HR True', 281.12677: 'Theoretical m/z 281.126558, Mass diff -0.001 (0 ppm), Formula C15H16F3N2', 295.14307: 'Theoretical m/z 295.142208, Mass diff -0.001 (0 ppm), Formula C16H18F3N2', 298.08517: 'Theoretical m/z 298.083825, Mass diff 0.001 (4.51 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=N)C=CC=2C=CC=CC2)C=C1, Annotation [C18H14F3N-3H]+, Rule of HR True', 298.15424: 'Theoretical m/z 298.153107, Mass diff -0.002 (0 ppm), Formula C15H19F3N3', 299.09323: 'Theoretical m/z 299.091984, Mass diff -0.002 (0 ppm), Formula C13H11F4N4', 307.14276: 'Theoretical m/z 307.142208, Mass diff -0.001 (0 ppm), Formula C17H18F3N2', 323.14941: 'Theoretical m/z 323.147815, Mass diff 0.002 (4.93 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC2=NCC(C)(C)CN2)C=C1, Annotation [C16H19F3N4-H]+, Rule of HR True', 328.07541: 'Theoretical m/z 328.074937, Mass diff -0.001 (0 ppm), Formula C19H10F4N', 334.15344: 'Theoretical m/z 334.152551, Mass diff 0.001 (2.66 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NNC=NCC(C)(C)C)C=C)C=C1, Annotation [C18H22F3N3-3H]+, Rule of HR True', 348.08228: 'Theoretical m/z 348.080621, Mass diff 0.002 (4.77 ppm), SMILES FC(F)C1=CC=C(C=CC(=N)C=CC2=CC=C(C=C2)C(F)(F)F)C=C1, Annotation [C19H14F5N-3H]+, Rule of HR True', 366.07346: 'Theoretical m/z 366.071744, Mass diff -0.002 (0 ppm), Formula C19H10F6N', 495.20059: 'Theoretical m/z 495.198341, Mass diff -0.003 (0 ppm), Formula C25H25F6N4'} +NUM_PEAKS=48 +COMPOUND_NAME=Hydramethylnon +RETENTION_TIME=6.67979 +PRECURSOR_MZ=495.1986 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +86.09703 592073.0 +97.07668 1102254.0 +102.04713 162761.0 +109.07671 152336.0 +111.09241 210434.0 +112.08799 1438576.0 +112.1001 1334338.0 +113.10799 1043525.0 +126.10352 2018271.0 +127.11132 687935.0 +128.1188 2868988.0 +151.03604 3123530.0 +153.11414 318101.0 +159.04243 1900688.0 +163.12367 266550.0 +169.04726 264978.0 +171.04259 9972201.0 +178.04718 949330.0 +183.04219 978938.0 +196.0376 218268.0 +198.05374 693364.0 +209.05803 231723.0 +213.06461 1076938.0 +214.04874 274804.0 +218.05339 138241.0 +223.04858 173264.0 +225.06474 1428863.0 +238.05968 4320120.0 +239.08025 155000.0 +247.08057 319312.0 +253.14586 318558.0 +255.08643 272181.0 +267.08603 1563035.0 +270.13541 250539.0 +281.12677 392614.0 +295.14307 440522.0 +298.08517 500719.0 +298.15424 170519.0 +299.09323 317366.0 +307.14276 192450.0 +323.14941 13337730.0 +328.07541 186287.0 +334.15344 701456.0 +348.08228 404641.0 +353.0658 262110.0 +366.07346 193709.0 +368.08932 5815862.0 +495.20059 2433116.0 +END IONS + +BEGIN IONS +SCANNUMBER=742 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C11H16N2O2 +INCHIKEY=IMIDOCRTMDIQIJ-UHFFFAOYSA-N +INCHI= +SMILES=CN=C(Oc1ccc(c(c1)C)N(C)C)O +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={120.05733: 'Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False', 122.06016: 'Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO', 136.07611: 'Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True', 137.08363: 'Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False', 152.10725: 'Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True'} +NUM_PEAKS=5 +COMPOUND_NAME=Aminocarb_1 +RETENTION_TIME=0.8035756 +PRECURSOR_MZ=209.129 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +120.05733 176701.0 +122.06016 1917070.0 +136.07611 928093.0 +137.08363 8823033.0 +152.10725 186336.0 +END IONS + +BEGIN IONS +SCANNUMBER=1198 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C11H16N2O2 +INCHIKEY=IMIDOCRTMDIQIJ-UHFFFAOYSA-N +INCHI= +SMILES=CN=C(Oc1ccc(c(c1)C)N(C)C)O +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={120.05733: 'Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False', 122.06016: 'Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO', 136.07611: 'Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True', 137.08363: 'Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False', 152.10725: 'Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True'} +NUM_PEAKS=5 +COMPOUND_NAME=Aminocarb_2 +RETENTION_TIME=1.13997 +PRECURSOR_MZ=209.129 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +120.05733 247123.0 +122.06016 2666029.0 +136.07611 1253139.0 +137.08363 12201258.0 +152.10725 242082.0 +END IONS + +BEGIN IONS +SCANNUMBER=687 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C9H20N2O2 +INCHIKEY=WZZLDXDUQPOXNW-UHFFFAOYSA-N +INCHI= +SMILES=CCCOC(=NCCCN(C)C)O +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={86.0966: 'Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True', 102.05516: 'Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True'} +NUM_PEAKS=2 +COMPOUND_NAME=Propamocarb_1 +RETENTION_TIME=0.7535679 +PRECURSOR_MZ=189.1603 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +86.0966 201548.0 +102.05516 5038638.0 +END IONS + +BEGIN IONS +SCANNUMBER=1108 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C9H20N2O2 +INCHIKEY=WZZLDXDUQPOXNW-UHFFFAOYSA-N +INCHI= +SMILES=CCCOC(=NCCCN(C)C)O +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={86.0966: 'Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True', 102.05516: 'Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True'} +NUM_PEAKS=2 +COMPOUND_NAME=Propamocarb_2 +RETENTION_TIME=1.081971 +PRECURSOR_MZ=189.1603 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +86.0966 107829.0 +102.05516 2507023.0 +END IONS + +BEGIN IONS +SCANNUMBER=711 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C11H15N3O2 +INCHIKEY=MYPKGPZHHQEODQ-UHFFFAOYSA-N +INCHI= +SMILES=CN=C(Oc1cccc(c1)N=CN(C)C)O +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={93.03365: 'Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True', 107.04935: 'Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True', 111.04435: 'Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2', 118.04142: 'Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O', 120.04462: 'Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True', 121.03984: 'Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O', 122.06016: 'Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True', 165.1024: 'Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True'} +NUM_PEAKS=13 +COMPOUND_NAME=Formetanate_1 +RETENTION_TIME=0.7730471 +PRECURSOR_MZ=222.1239 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +93.03365 1796.0 +107.04935 1981.0 +111.04435 82262.0 +118.04142 1927.0 +120.04462 150907.0 +121.03984 67610.0 +122.06016 5909.0 +122.75254 1678.0 +150.98424 1930.0 +165.1024 143887.0 +173.50876 2616.0 +200.05632 2056.0 +208.52768 2170.0 +END IONS + +BEGIN IONS +SCANNUMBER=1161 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C11H15N3O2 +INCHIKEY=MYPKGPZHHQEODQ-UHFFFAOYSA-N +INCHI= +SMILES=CN=C(Oc1cccc(c1)N=CN(C)C)O +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 93.03365: 'Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True', 107.04935: 'Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True', 111.04435: 'Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2', 115.05429: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 117.06996: 'Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9', 118.04177: 'Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O', 120.04462: 'Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True', 121.03984: 'Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O', 122.06016: 'Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True', 124.07605: 'Theoretical m/z 124.075689, Mass diff 0 (2.91 ppm), SMILES O(C1=CC=CC(N)=C1)C, Annotation [C7H9NO+H]+, Rule of HR True', 135.04427: 'Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2', 145.06488: 'Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O', 165.1024: 'Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True'} +NUM_PEAKS=15 +COMPOUND_NAME=Formetanate_2 +RETENTION_TIME=1.13043 +PRECURSOR_MZ=222.1239 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +91.05441 6330.0 +93.03365 27201.0 +107.04935 4024.0 +111.04435 131558.0 +115.05429 3711.0 +117.06996 5571.0 +118.04177 4476.0 +120.04462 274740.0 +121.03984 113412.0 +122.06016 7843.0 +124.07605 4049.0 +135.04427 4178.0 +145.06488 3067.0 +164.95049 3848.0 +165.1024 263802.0 +END IONS + +BEGIN IONS +SCANNUMBER=1328 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C12H18N2O2 +INCHIKEY=YNEVBPNZHBAYOA-UHFFFAOYSA-N +INCHI= +SMILES=CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={134.07283: 'Theoretical m/z 134.072623, Mass diff 0 (1.55 ppm), SMILES O(C=1C=C(C=C(C1)C)C)C, Annotation [C9H12O-2H]+, Rule of HR False', 136.07611: 'Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO', 150.092: 'Theoretical m/z 150.091343, Mass diff 0.001 (4.38 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO-H]+, Rule of HR True', 151.09932: 'Theoretical m/z 151.099168, Mass diff 0 (1.01 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO]+, Rule of HR False', 166.12282: 'Theoretical m/z 166.122633, Mass diff 0 (1.13 ppm), SMILES OC=1C=C(C(=C(C1)C)N(C)C)C, Annotation [C10H15NO+H]+, Rule of HR True'} +NUM_PEAKS=5 +COMPOUND_NAME=Mexacarbate +RETENTION_TIME=1.682191 +PRECURSOR_MZ=223.1443 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +134.07283 2632951.0 +136.07611 26036728.0 +150.092 1572118.0 +151.09932 54847764.0 +166.12282 1541928.0 +END IONS + +BEGIN IONS +SCANNUMBER=3999 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C19H21N2OCl +INCHIKEY=OGYFATSSENRIKG-UHFFFAOYSA-N +INCHI= +SMILES=Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1 +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={89.03881: 'Theoretical m/z 89.038575, Mass diff 0 (2.63 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 94.06543: 'Theoretical m/z 94.065123, Mass diff 0 (3.27 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True', 106.06545: 'Theoretical m/z 106.065123, Mass diff 0 (3.09 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N+H]+, Rule of HR True', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True'} +NUM_PEAKS=5 +COMPOUND_NAME=Monceren +RETENTION_TIME=7.14553 +PRECURSOR_MZ=329.1426 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +89.03881 550831.0 +94.06543 635265.0 +106.06545 446416.0 +125.01307 512150.0 +125.01532 37442116.0 +END IONS + +BEGIN IONS +SCANNUMBER=2271 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C16H16N2O4 +INCHIKEY=WZJZMXBKUWKXTQ-UHFFFAOYSA-N +INCHI= +SMILES=CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={136.03947: 'Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True', 154.04993: 'Theoretical m/z 154.049864, Mass diff 0 (0.43 ppm), SMILES OC(O)=NC=1C=CC=C(O)C1, Annotation [C7H7NO3+H]+, Rule of HR True', 182.08162: 'Theoretical m/z 182.081175, Mass diff 0 (2.45 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OCC, Annotation [C9H11NO3+H]+, Rule of HR True'} +NUM_PEAKS=3 +COMPOUND_NAME=Desmedipham +RETENTION_TIME=6.430396 +PRECURSOR_MZ=301.1192 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +136.03947 1773399.0 +154.04993 1002798.0 +182.08162 6480130.0 +END IONS + +BEGIN IONS +SCANNUMBER=2458 +IONMODE=Positive +SPECTRUMTYPE=Centroid +FORMULA=C16H16N2O4 +INCHIKEY=IDOWTHOLJBTAFI-UHFFFAOYSA-N +INCHI= +SMILES=COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O +AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT=LC Orbitrap Fusion Tribrid MS +IONIZATION=ESI+ +LICENSE=CC BY-NC +COMMENT= +PEAK_COMMENTS={136.03947: 'Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True', 168.06587: 'Theoretical m/z 168.065519, Mass diff 0 (2.09 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OC, Annotation [C8H9NO3+H]+, Rule of HR True'} +NUM_PEAKS=2 +COMPOUND_NAME=Phenmedipham +RETENTION_TIME=6.570995 +PRECURSOR_MZ=301.1185 +ADDUCT=[M+H]+ +COLLISION_ENERGY= +INSTRUMENT_TYPE=LC-ESI-Orbitrap +136.03947 2596929.0 +168.06587 7038054.0 +END IONS +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/convert/msp_out.msp Tue Jun 27 14:25:01 2023 +0000 @@ -0,0 +1,6548 @@ +SCANNUMBER: 1161 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C4H10NO3PS +INCHIKEY: YASYVMFAVPKPKE-SECBINFHSA-N +INCHI: +SMILES: COP(=O)(N=C(O)C)SC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Acephate +RETENTION_TIME: 1.232997 +PRECURSOR_MZ: 184.0194 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 16 +90.09368 1128.0 +93.11512 1241.0 +95.10279 1118.0 +101.31465 1152.0 +102.90688 1322.0 +103.98039 1201.0 +112.01607 12289.0 +112.99994 38027.0 +115.00399 1634.0 +124.98121 922.0 +128.97701 9208.0 +132.57193 1350.0 +135.84808 1428.0 +142.99275 16419.0 +147.94205 1750.0 +173.5094 2353.0 + +SCANNUMBER: 2257 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H11NO2 +INCHIKEY: CVXBEEMKQHEXEN-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(Oc1cccc2c1cccc2)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Carbaryl +RETENTION_TIME: 5.259445 +PRECURSOR_MZ: 202.0863 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 1 +145.06491 1326147.0 + +SCANNUMBER: 1516 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C8H16NO5P +INCHIKEY: VEENJGZXVHKXNB-UHFFFAOYSA-N +INCHI: +SMILES: COP(=O)(OC(=CC(=O)N(C)C)C)OC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Dicrotophos +RETENTION_TIME: 2.025499 +PRECURSOR_MZ: 238.0844 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 5 +112.074 102027.0 +112.07591 9070987.0 +127.01563 3230337.0 +193.02605 7897744.0 +238.08437 2973124.0 + +SCANNUMBER: 1865 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C5H12NO3PS2 +INCHIKEY: MCWXGJITAZMZEV-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(CSP(=S)(OC)OC)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Dimethoate +RETENTION_TIME: 2.866696 +PRECURSOR_MZ: 230.0072 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 8 +88.0219 548446.0 +124.98233 183861.0 +142.99275 722053.0 +156.95422 80792.0 +170.97 1426256.0 +197.98123 240915.0 +198.96501 5415933.0 +230.00722 497851.0 + +SCANNUMBER: 3852 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C21H22NO4Cl +INCHIKEY: QNBTYORWCCMPQP-UHFFFAOYSA-N +INCHI: +SMILES: COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Dimethomorph +RETENTION_TIME: 7.060486 +PRECURSOR_MZ: 388.1316 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 22 +114.05532 468862.0 +125.01571 886745.0 +138.99484 4138370.0 +155.0705 425164.0 +165.05519 15513399.0 +165.06543 350695.0 +195.08057 386226.0 +215.0262 490061.0 +223.07544 702025.0 +227.02576 230514.0 +229.04225 216308.0 +235.07555 241142.0 +238.09914 1323577.0 +242.04929 2449236.0 +243.02142 891584.0 +257.03726 578874.0 +258.04443 3232295.0 +266.0943 358273.0 +270.04492 608851.0 +273.06772 3866006.0 +286.03912 483547.0 +301.06311 4060551.0 + +SCANNUMBER: 1009 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C2H8NO2PS +INCHIKEY: NNKVPIKMPCQWCG-ZCFIWIBFSA-N +INCHI: +SMILES: COP(=O)(SC)N +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Methamidophos +RETENTION_TIME: 1.153307 +PRECURSOR_MZ: 142.0089 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 4 +98.00042 37721.0 +109.98272 71172.0 +112.01607 2867923.0 +127.99321 75837.0 + +SCANNUMBER: 1924 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C7H13O6P +INCHIKEY: GEPDYQSQVLXLEU-UHFFFAOYSA-N +INCHI: +SMILES: COC(=O)C=C(OP(=O)(OC)OC)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Mevinphos +RETENTION_TIME: 2.876307 +PRECURSOR_MZ: 225.0525 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 4 +99.04416 295529.0 +127.01563 1960973.0 +193.02605 1150190.0 +225.05209 101872.0 + +SCANNUMBER: 1246 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C5H12NO4PS +INCHIKEY: PZXOQEXFMJCDPG-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(CSP(=O)(OC)OC)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Omethoate +RETENTION_TIME: 1.33423 +PRECURSOR_MZ: 214.0303 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 5 +104.01654 86844.0 +124.98233 194375.0 +127.01563 4696021.0 +128.97701 47970.0 +142.99275 4310988.0 + +SCANNUMBER: 5447 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H20O6P2S3 +INCHIKEY: WWJZWCUNLNYYAU-UHFFFAOYSA-N +INCHI: +SMILES: COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Temephos +RETENTION_TIME: 7.736881 +PRECURSOR_MZ: 466.9978 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 44 +124.98233 218400.0 +125.00596 124192.0 +127.01563 590561.0 +139.02167 79978.0 +139.05467 105470.0 +140.95975 428071.0 +142.99275 7482486.0 +154.99849 619650.0 +157.00861 365474.0 +171.02641 502869.0 +172.03448 151150.0 +183.02695 176056.0 +184.03453 206568.0 +187.02121 240339.0 +199.02151 245544.0 +200.02902 385101.0 +201.03729 198527.0 +211.03268 88063.0 +215.01689 538632.0 +217.03214 259530.0 +218.98798 87371.0 +219.02972 94609.0 +230.99336 108101.0 +232.03233 244260.0 +233.00958 88058.0 +247.02538 224924.0 +248.03291 127038.0 +261.98486 132283.0 +262.99268 185876.0 +264.00052 186556.0 +278.98856 208891.0 +293.00336 81563.0 +293.99384 84250.0 +294.96494 87413.0 +296.99844 481380.0 +298.0065 151600.0 +311.01453 119733.0 +313.01282 181581.0 +327.99893 299098.0 +341.00787 2218540.0 +342.01566 293721.0 +356.03104 227870.0 +357.03922 75786.0 +387.9765 125383.0 + +SCANNUMBER: 1625 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C4H8O4Cl3P +INCHIKEY: NFACJZMKEDPNKN-VKHMYHEASA-N +INCHI: +SMILES: COP(=O)(C(C(Cl)(Cl)Cl)O)OC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Trichlorfon +RETENTION_TIME: 2.242985 +PRECURSOR_MZ: 256.9308 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 4 +93.01007 104589.0 +97.00512 72293.0 +112.99994 32292.0 +127.01563 3150219.0 + +SCANNUMBER: 2002 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C8H18NO4PS2 +INCHIKEY: LESVOLZBIFDZGS-ZETCQYMHSA-N +INCHI: +SMILES: CN=C(C(SCCSP(=O)(OC)OC)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Vamidothion +RETENTION_TIME: 2.914602 +PRECURSOR_MZ: 288.0491 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 3 +118.03215 464396.0 +146.06366 10321336.0 +288.04907 1456244.0 + +SCANNUMBER: 1209 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C7H14N2O4S +INCHIKEY: YRRKLBAKDXSTNC-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(ON=CC(S(=O)(=O)C)(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Aldicarb sulfone +RETENTION_TIME: 1.483623 +PRECURSOR_MZ: 223.075 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 9 +86.06018 763151.0 +106.03234 330646.0 +120.04782 16624.0 +148.03964 11931.0 +148.04301 1170924.0 +166.05334 738329.0 +208.9567 12192.0 +223.06381 99297.0 +223.07454 90546.0 + +SCANNUMBER: 4766 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C20H30N2O5S +INCHIKEY: FYZBOYWSHKHDMT-UHFFFAOYSA-N +INCHI: +SMILES: CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Benfuracarb +RETENTION_TIME: 7.163228 +PRECURSOR_MZ: 411.1956 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 22 +90.03748 30498.0 +102.00096 69259.0 +109.02874 31641.0 +111.08049 29319.0 +112.07591 44046.0 +115.05431 43630.0 +116.07085 30236.0 +125.00558 53990.0 +133.0649 58728.0 +137.05998 23811.0 +143.04921 51685.0 +144.05734 107852.0 +149.04198 61180.0 +153.0369 175741.0 +158.11797 70456.0 +161.06012 99721.0 +162.0676 971826.0 +167.01654 45521.0 +167.05246 131346.0 +171.0114 23364.0 +177.03709 172641.0 +195.04765 2265269.0 + +SCANNUMBER: 1209 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C7H14N2O4S +INCHIKEY: CTJBHIROCMPUKL-HOITVRGQSA-N +INCHI: +SMILES: CN=C(ON=C(C(S(=O)(=O)C)C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Butoxycarboxim +RETENTION_TIME: 1.483623 +PRECURSOR_MZ: 223.075 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 9 +86.06018 763151.0 +106.03234 330646.0 +120.04782 16624.0 +148.03964 11931.0 +148.04301 1170924.0 +166.05334 738329.0 +208.9567 12192.0 +223.06381 99297.0 +223.07454 90546.0 + +SCANNUMBER: 4928 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H26N2O5S +INCHIKEY: HAWJXYBZNNRMNO-UHFFFAOYSA-N +INCHI: +SMILES: CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Furathiocarb +RETENTION_TIME: 7.19165 +PRECURSOR_MZ: 383.1642 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 49 +87.02665 170322.0 +90.03748 426298.0 +91.05442 232061.0 +95.04954 175219.0 +97.01102 504855.0 +105.0702 848188.0 +107.04936 404555.0 +107.08593 329012.0 +109.02874 370826.0 +109.0651 289619.0 +111.0808 200502.0 +115.05464 651489.0 +116.06246 367386.0 +117.07032 300497.0 +118.07793 135317.0 +121.06524 216247.0 +122.03665 593314.0 +123.04434 862460.0 +125.00596 4842440.0 +131.04935 572523.0 +133.0649 1461373.0 +134.01871 277355.0 +134.07285 254631.0 +135.08093 991426.0 +137.05998 186090.0 +139.02167 356706.0 +139.05775 475631.0 +143.04967 427124.0 +144.05734 1163702.0 +145.0649 273080.0 +146.07314 822073.0 +147.04451 460929.0 +147.08089 234097.0 +149.00584 154496.0 +149.04247 1446405.0 +149.06004 3536863.0 +153.00082 192002.0 +153.0374 1282857.0 +161.06012 1492726.0 +162.0676 9461931.0 +163.07562 216378.0 +164.08348 6924294.0 +165.09103 228313.0 +167.01654 354658.0 +167.05304 10929155.0 +171.0114 128914.0 +177.03709 3978125.0 +180.02414 213051.0 +195.04765 11849349.0 + +SCANNUMBER: 3333 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H11N3OS +INCHIKEY: RRVIAQKBTUQODI-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(N(c1nc2c(s1)cccc2)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Methabenzthiazuron +RETENTION_TIME: 6.711947 +PRECURSOR_MZ: 222.0702 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 8 +92.0498 456372.0 +109.01102 367319.0 +123.01394 375280.0 +124.02193 2568680.0 +132.06825 123566.0 +150.02492 9399192.0 +163.03316 152108.0 +165.04836 9598566.0 + +SCANNUMBER: 1984 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H16N4OS +INCHIKEY: HBPDKDSFLXWOAE-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(N(c1nnc(s1)C(C)(C)C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Tebuthiuron +RETENTION_TIME: 4.241355 +PRECURSOR_MZ: 229.1121 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 9 +88.0219 230604.0 +89.01719 2030070.0 +101.04233 435137.0 +116.0279 20609154.0 +141.04826 319289.0 +142.04346 1851694.0 +156.05936 1133851.0 +157.06721 6762498.0 +172.09081 12592908.0 + +SCANNUMBER: 2185 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H8N4OS +INCHIKEY: HFCYZXMHUIHAQI-UHFFFAOYSA-N +INCHI: +SMILES: OC(=Nc1ccccc1)Nc1cnns1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Thidiazuron +RETENTION_TIME: 4.909884 +PRECURSOR_MZ: 221.0497 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 7 +92.04957 154355.0 +94.0652 188105.0 +95.04929 172328.0 +102.0123 2547264.0 +105.04477 127605.0 +120.04464 76344.0 +127.99126 615346.0 + +SCANNUMBER: 2307 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H15NO2S +INCHIKEY: HEZNVIYQEUHLNI-UHFFFAOYSA-N +INCHI: +SMILES: CCSCc1ccccc1OC(=NC)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Ethiofencarb +RETENTION_TIME: 5.074083 +PRECURSOR_MZ: 226.09 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 6 +95.04929 42106.0 +105.04477 32913.0 +107.04936 243964.0 +120.08101 4266.0 +134.0966 5759.0 +147.93529 2678.0 + +SCANNUMBER: 2724 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H15NO2S +INCHIKEY: YFBPRJGDJKVWAH-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(Oc1cc(C)c(c(c1)C)SC)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Methiocarb +RETENTION_TIME: 6.352629 +PRECURSOR_MZ: 226.0899 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 4 +121.06488 799606.0 +122.07284 96691.0 +169.06853 4882474.0 +226.08951 145633.0 + +SCANNUMBER: 1753 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H15NO3 +INCHIKEY: DUEPRVBVGDRKAG-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(Oc1cccc2c1OC(C2)(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Carbofuran +RETENTION_TIME: 4.14677 +PRECURSOR_MZ: 222.1128 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 10 +91.05442 804154.0 +95.04929 737907.0 +105.03379 225770.0 +105.04506 153330.0 +111.04436 105844.0 +119.04944 164758.0 +119.0857 227890.0 +123.04434 10121862.0 +137.05997 448261.0 +147.08089 104307.0 + +SCANNUMBER: 4866 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H15N2O2Cl +INCHIKEY: IVUXTESCPZUGJC-UHFFFAOYSA-N +INCHI: +SMILES: Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Chloroxuron +RETENTION_TIME: 6.824893 +PRECURSOR_MZ: 291.09 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 34 +94.04169 27706.0 +98.99973 58512.0 +106.06546 243512.0 +118.06519 562204.0 +119.07315 45536.0 +120.081 78773.0 +126.99488 83528.0 +128.06239 310868.0 +129.01042 87060.0 +139.00583 288886.0 +145.0649 99810.0 +146.06033 24021.0 +147.06796 35662.0 +149.01559 36207.0 +152.00261 21619.0 +154.06534 101982.0 +155.06065 198243.0 +155.07309 108829.0 +163.03091 1196885.0 +163.08679 138657.0 +164.09476 19883.0 +168.05711 61850.0 +173.50755 33783.0 +175.03131 42262.0 +182.05989 34322.0 +183.06813 160230.0 +190.04181 279261.0 +191.02574 49125.0 +211.06313 28451.0 +218.03699 1977628.0 +219.04449 20961.0 +233.15379 75598.0 +246.03224 40845.0 +249.18484 96150.0 + +SCANNUMBER: 2586 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H13N2OCl +INCHIKEY: JXCGFZXSOMJFOA-UHFFFAOYSA-N +INCHI: +SMILES: OC(=Nc1ccc(c(c1)Cl)C)N(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Chlortoluron +RETENTION_TIME: 5.193264 +PRECURSOR_MZ: 213.0795 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 14 +89.03883 57032.0 +95.04929 125786.0 +96.04461 17062.0 +98.99973 31149.0 +104.04956 355337.0 +105.04477 72262.0 +105.05748 49060.0 +113.01541 282031.0 +125.01533 380427.0 +132.04463 44913.0 +133.05254 86668.0 +140.02612 1662428.0 +153.02165 91587.0 +168.02145 83345.0 + +SCANNUMBER: 2273 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H22N2O +INCHIKEY: DQZCVNGCTZLGAQ-UHFFFAOYSA-N +INCHI: +SMILES: CN(C(=NC1CCCCCCC1)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Cycluron +RETENTION_TIME: 5.00998 +PRECURSOR_MZ: 199.1809 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 4 +89.07108 1303776.0 +111.11694 18709.0 +147.92079 14411.0 +147.93768 15209.0 + +SCANNUMBER: 3582 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H21NO4 +INCHIKEY: LNJNFVJKDJYTEU-UHFFFAOYSA-N +INCHI: +SMILES: CCOc1cc(ccc1OCC)N=C(OC(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Diethofencarb +RETENTION_TIME: 6.124817 +PRECURSOR_MZ: 268.1547 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 7 +152.07103 98482.0 +180.06563 117586.0 +180.10194 441784.0 +198.0762 507187.0 +208.09682 172166.0 +226.10776 6612320.0 +268.15411 115526.0 + +SCANNUMBER: 5619 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H9N2O2ClF2 +INCHIKEY: QQQYTWIFVNKMRW-UHFFFAOYSA-N +INCHI: +SMILES: O=C(Nc1ccc(cc1)Cl)N=C(c1c(F)cccc1F)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Diflubenzuron +RETENTION_TIME: 6.959446 +PRECURSOR_MZ: 311.0396 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 3 +141.01498 340685.0 +158.04167 9035608.0 +311.03952 2283440.0 + +SCANNUMBER: 3192 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H10N2OCl2 +INCHIKEY: XMTQQYYKAHVGBJ-UHFFFAOYSA-N +INCHI: +SMILES: OC(=Nc1ccc(c(c1)Cl)Cl)N(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Diuron +RETENTION_TIME: 5.711479 +PRECURSOR_MZ: 233.0248 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 8 +123.99487 30141.0 +125.00295 82231.0 +132.96072 233186.0 +151.03258 25890.0 +152.99777 66942.0 +159.97182 940217.0 +172.96721 73012.0 +187.96654 38425.0 + +SCANNUMBER: 1320 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H13NO4 +INCHIKEY: SDKQRNRRDYRQKY-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(Oc1ccccc1C1OCCO1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Dioxacarb +RETENTION_TIME: 2.808769 +PRECURSOR_MZ: 224.092 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 6 +95.04929 26554.0 +123.04434 805609.0 +162.05486 264649.0 +167.07042 1519113.0 +208.95668 21966.0 +224.12801 18664.0 + +SCANNUMBER: 1667 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H13NO4 +INCHIKEY: XEGGRYVFLWGFHI-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(Oc1cccc2c1OC(O2)(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Bendiocarb +RETENTION_TIME: 4.036841 +PRECURSOR_MZ: 224.092 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 4 +109.02843 576717.0 +167.07042 2075283.0 +224.092 50305.0 +224.12801 22894.0 + +SCANNUMBER: 2735 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H17NO2 +INCHIKEY: DIRFUJHNVNOBMY-VIFPVBQESA-N +INCHI: +SMILES: CCC(c1ccccc1OC(=NC)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Fenobucarb +RETENTION_TIME: 5.279047 +PRECURSOR_MZ: 208.1339 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 5 +95.04929 2304002.0 +151.1118 339052.0 +152.07103 1283617.0 +208.13309 261671.0 +208.15242 67196.0 + +SCANNUMBER: 7794 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C21H11N2O3ClF6 +INCHIKEY: RYLHNOVXKPXDIP-UHFFFAOYSA-N +INCHI: +SMILES: OC(=Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)N=C(c1c(F)cccc1F)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Flufenoxuron +RETENTION_TIME: 7.258582 +PRECURSOR_MZ: 489.044 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 9 +140.03102 198040.0 +141.01498 8731300.0 +141.02489 125031.0 +158.04167 5469943.0 +306.03055 226666.0 +326.76685 460767.0 +328.76389 301405.0 +407.68225 401379.0 +409.68002 103253.0 + +SCANNUMBER: 1879 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H11N2OF3 +INCHIKEY: RZILCCPWPBTYDO-UHFFFAOYSA-N +INCHI: +SMILES: OC(=Nc1cccc(c1)C(F)(F)F)N(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Fluometuron +RETENTION_TIME: 4.295248 +PRECURSOR_MZ: 233.0903 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 14 +133.02617 72647.0 +140.03056 412576.0 +141.02579 30382.0 +145.02599 1001995.0 +148.03093 43335.0 +160.03375 16242.0 +160.037 1435798.0 +163.0365 19807.0 +168.02554 576288.0 +173.03194 272722.0 +173.50755 34131.0 +178.04784 113811.0 +188.03226 109696.0 +192.06305 82452.0 + +SCANNUMBER: 3521 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H10N3OCl +INCHIKEY: GPXLRLUVLMHHIK-UHFFFAOYSA-N +INCHI: +SMILES: OC(=Nc1ccccc1)Nc1ccnc(c1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Forchlorfenuron +RETENTION_TIME: 6.068144 +PRECURSOR_MZ: 248.0593 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 6 +93.04498 1144138.0 +94.06544 222850.0 +111.05567 15214406.0 +129.02182 20609304.0 +137.03458 1954463.0 +155.00107 2962225.0 + +SCANNUMBER: 1109 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H15NO4 +INCHIKEY: RHSUJRQZTQNSLL-JTQLQIEISA-N +INCHI: +SMILES: CN=C(Oc1cccc2c1OC(C2O)(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: 3-Hydroxycarbofuran +RETENTION_TIME: 2.534817 +PRECURSOR_MZ: 238.1075 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 7 +135.08051 61121.0 +163.07562 1270756.0 +181.08611 3459316.0 +207.06541 67306.0 +208.95668 38515.0 +220.09669 446913.0 +238.10802 398788.0 + +SCANNUMBER: 7519 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H17N3O7ClF3 +INCHIKEY: VBCVPMMZEGZULK-NRFANRHFSA-N +INCHI: +SMILES: COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Indoxacarb +RETENTION_TIME: 7.23968 +PRECURSOR_MZ: 528.0795 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 38 +104.04956 303700.0 +127.04175 99545.0 +128.06201 117126.0 +132.04463 290691.0 +134.0237 264912.0 +137.0152 94534.0 +142.06526 75186.0 +149.01559 214826.0 +150.0106 1405054.0 +155.06065 232073.0 +160.05058 254333.0 +162.01057 1521152.0 +163.01862 86648.0 +163.03091 132653.0 +164.02652 208730.0 +165.03412 90438.0 +167.0258 357529.0 +168.02145 1690027.0 +174.99464 101678.0 +177.01054 92638.0 +177.03394 231314.0 +179.02611 358184.0 +180.02089 413839.0 +182.03682 119810.0 +189.02151 643960.0 +190.00526 1446936.0 +190.04744 486518.0 +194.03688 93119.0 +195.02061 551503.0 +203.01863 7362278.0 +204.00897 308332.0 +207.02065 269934.0 +208.01628 221573.0 +215.04312 81774.0 +217.01668 489943.0 +218.04218 536326.0 +219.03232 457473.0 +223.01553 87858.0 + +SCANNUMBER: 3798 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H28N2O3 +INCHIKEY: NWUWYYSKZYIQAE-WMCAAGNKSA-N +INCHI: +SMILES: CC(OC(=NC(C(=NC(c1ccc(cc1)C)C)O)C(C)C)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Iprovalicarb +RETENTION_TIME: 6.291288 +PRECURSOR_MZ: 321.218 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 9 +116.07085 2061421.0 +117.10262 213026.0 +119.0857 8088768.0 +144.06569 976637.0 +158.11795 349762.0 +161.09248 110448.0 +186.11298 1809182.0 +203.13902 3619220.0 +321.21719 658523.0 + +SCANNUMBER: 2221 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H18N2O +INCHIKEY: PUIYMUZLKQOUOZ-UHFFFAOYSA-N +INCHI: +SMILES: O=C(N(C)C)Nc1ccc(cc1)C(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Isoproturon +RETENTION_TIME: 4.953308 +PRECURSOR_MZ: 207.1494 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 27 +91.05442 804905.0 +92.04957 254047.0 +93.0575 33128.0 +93.07003 116103.0 +94.06519 63492.0 +95.04929 164116.0 +103.05439 51947.0 +104.0621 43995.0 +105.04477 78368.0 +105.06991 101627.0 +106.06517 86652.0 +107.08415 19657.0 +107.08563 575392.0 +108.08108 26529.0 +109.0651 34575.0 +115.05431 109513.0 +117.06998 312366.0 +118.06519 123299.0 +119.0606 36796.0 +119.07315 606574.0 +120.04464 242145.0 +132.08089 72884.0 +134.0966 1730390.0 +137.09615 58215.0 +147.0919 129941.0 +162.09142 42617.0 +165.10242 74899.0 + +SCANNUMBER: 3991 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H10N2O2Cl2 +INCHIKEY: XKJMBINCVNINCA-UHFFFAOYSA-N +INCHI: +SMILES: CON(C(=Nc1ccc(c(c1)Cl)Cl)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Linuron +RETENTION_TIME: 6.428301 +PRECURSOR_MZ: 249.0202 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 17 +123.99524 160993.0 +125.00295 934482.0 +126.01085 53171.0 +127.0187 34132.0 +132.96072 2098030.0 +133.96875 42332.0 +142.00574 58394.0 +153.02165 907640.0 +154.02942 31975.0 +159.97182 1453641.0 +160.97951 1564652.0 +165.02161 76894.0 +167.0009 34764.0 +173.98759 32777.0 +181.0168 457538.0 +182.02429 570846.0 +216.99352 182540.0 + +SCANNUMBER: 2948 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H11N2O2Br +INCHIKEY: WLFDQEVORAMCIM-UHFFFAOYSA-N +INCHI: +SMILES: CON(C(=O)Nc1ccc(cc1)Br)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Metobromuron +RETENTION_TIME: 5.555997 +PRECURSOR_MZ: 259.0081 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 15 +90.03403 60649.0 +91.04183 2389714.0 +92.04957 214805.0 +93.0575 47461.0 +110.06014 105724.0 +119.0606 1438162.0 +120.06829 52547.0 +131.06062 84354.0 +142.94916 1281698.0 +147.05553 745419.0 +148.06332 717928.0 +169.95995 3654354.0 +170.96819 2866842.0 +183.97557 70285.0 +226.98169 352678.0 + +SCANNUMBER: 2345 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H11N2O2Cl +INCHIKEY: LKJPSUCKSLORMF-UHFFFAOYSA-N +INCHI: +SMILES: CON(C(=O)Nc1ccc(cc1)Cl)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Monolinuron +RETENTION_TIME: 5.086284 +PRECURSOR_MZ: 215.0587 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 16 +90.03403 245033.0 +91.04183 266487.0 +92.0498 149734.0 +93.0575 65470.0 +98.99973 5081895.0 +100.00744 171810.0 +119.0606 1725493.0 +120.06829 76212.0 +126.01085 4292995.0 +127.01831 4179362.0 +131.06062 91755.0 +140.02657 95768.0 +141.02174 52283.0 +147.05553 873918.0 +148.06332 1071865.0 +183.03224 448058.0 + +SCANNUMBER: 6056 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H19NO4 +INCHIKEY: HJUFTIJOISQSKQ-UHFFFAOYSA-N +INCHI: +SMILES: CCOC(=NCCOc1ccc(cc1)Oc1ccccc1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Fenoxycarb +RETENTION_TIME: 7.007411 +PRECURSOR_MZ: 302.1392 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 4 +88.03963 3398675.0 +116.07085 7870537.0 +256.09756 3714539.0 +302.13986 4154405.0 + +SCANNUMBER: 1173 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H12N2O +INCHIKEY: XXOYNJXVWVNOOJ-UHFFFAOYSA-N +INCHI: +SMILES: CN(C(=Nc1ccccc1)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Fenuron +RETENTION_TIME: 2.603287 +PRECURSOR_MZ: 165.1026 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 8 +90.94795 13666.0 +92.04957 465012.0 +93.0575 10288.0 +95.0478 10698.0 +95.04929 620773.0 +104.96333 7099.0 +105.04477 391134.0 +120.04464 89335.0 + +SCANNUMBER: 2001 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H15NO2 +INCHIKEY: QBSJMKIUCUGGNG-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(Oc1ccccc1C(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Isoprocarb +RETENTION_TIME: 4.552796 +PRECURSOR_MZ: 194.1181 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 4 +95.04929 1741248.0 +137.09615 1255669.0 +152.07103 658146.0 +194.11743 393850.0 + +SCANNUMBER: 8910 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H18N3O4Cl +INCHIKEY: HZRSNVGNWUDEFX-UHFFFAOYSA-N +INCHI: +SMILES: COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Pyraclostrobin +RETENTION_TIME: 7.421628 +PRECURSOR_MZ: 388.107 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 11 +162.0554 983545.0 +163.06332 1950324.0 +164.07108 4818863.0 +194.08186 23217608.0 +296.05423 282175.0 +296.05969 5986147.0 +324.05402 1024635.0 +356.07611 701579.0 +356.08151 2958382.0 +357.08807 317478.0 +388.10776 6476718.0 + +SCANNUMBER: 3358 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H20N2O +INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N +INCHI: +SMILES: CC1CCCCC1NC(=Nc1ccccc1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Siduron_1 +RETENTION_TIME: 5.922128 +PRECURSOR_MZ: 233.1652 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 8 +92.0498 933541.0 +93.0575 170423.0 +94.06544 14211722.0 +95.04929 2073643.0 +97.10134 599721.0 +105.04506 1075144.0 +120.04464 1602718.0 +137.07117 1760320.0 + +SCANNUMBER: 3451 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H20N2O +INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N +INCHI: +SMILES: CC1CCCCC1NC(=Nc1ccccc1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Siduron_2 +RETENTION_TIME: 6.048454 +PRECURSOR_MZ: 233.1654 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 8 +92.04957 227079.0 +93.0575 48287.0 +94.06519 3308508.0 +95.04929 491391.0 +97.10134 147324.0 +105.04477 331107.0 +120.04464 414038.0 +137.07117 494688.0 + +SCANNUMBER: 6489 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H16NOClS +INCHIKEY: QHTQREMOGMZHJV-UHFFFAOYSA-N +INCHI: +SMILES: CCN(C(=O)SCc1ccc(cc1)Cl)CC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Thiobencarb +RETENTION_TIME: 7.094566 +PRECURSOR_MZ: 258.0717 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 3 +89.03883 1114558.0 +98.99973 585236.0 +125.01533 28327212.0 + +SCANNUMBER: 5946 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H10N2O3ClF3 +INCHIKEY: XAIPTRIXGHTTNT-UHFFFAOYSA-N +INCHI: +SMILES: O=C(N=C(c1ccccc1Cl)O)Nc1ccc(cc1)OC(F)(F)F +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Triflumuron +RETENTION_TIME: 6.978649 +PRECURSOR_MZ: 359.0412 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 7 +113.01541 658622.0 +129.01042 138249.0 +138.011 140957.0 +138.99484 9851099.0 +139.00452 474854.0 +156.02116 3353307.0 +178.04784 200379.0 + +SCANNUMBER: 3629 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H13NO2 +INCHIKEY: VXPLXMJHHKHSOA-UHFFFAOYSA-N +INCHI: +SMILES: CC(OC(=Nc1ccccc1)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Propham +RETENTION_TIME: 6.134321 +PRECURSOR_MZ: 180.1022 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 13 +91.05442 8291.0 +93.0575 2806.0 +95.04929 8647.0 +96.04461 67785.0 +97.02845 206258.0 +105.0335 4841.0 +105.04477 6538.0 +106.02882 185730.0 +109.02843 2611.0 +117.0574 2236.0 +124.03935 187312.0 +134.0237 14609.0 +152.0343 3135.0 + +SCANNUMBER: 1562 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H15NO3 +INCHIKEY: ISRUGXGCCGIOQO-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(Oc1ccccc1OC(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Propoxur +RETENTION_TIME: 3.894733 +PRECURSOR_MZ: 210.1129 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 6 +93.03366 11976.0 +111.04436 1112660.0 +153.09126 254920.0 +168.06589 785437.0 +199.97662 26875.0 +210.11256 38244.0 + +SCANNUMBER: 4942 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H16N2OCl2 +INCHIKEY: CCGPUGMWYLICGL-UHFFFAOYSA-N +INCHI: +SMILES: CCCCN(C(=Nc1ccc(c(c1)Cl)Cl)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Neburon +RETENTION_TIME: 6.834164 +PRECURSOR_MZ: 275.0721 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 12 +88.11217 614563.0 +114.09161 31817.0 +123.99487 30163.0 +125.00258 66386.0 +127.01831 315476.0 +132.96072 198326.0 +152.99777 149347.0 +159.97182 1502459.0 +161.98734 127589.0 +172.9666 45053.0 +173.50816 20256.0 +187.96652 106090.0 + +SCANNUMBER: 1410 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H18N4O2 +INCHIKEY: YFGYUFNIOHWBOB-UHFFFAOYSA-N +INCHI: +SMILES: CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Pirimicarb +RETENTION_TIME: 2.886323 +PRECURSOR_MZ: 239.1508 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 16 +85.07622 1062158.0 +94.05271 17085.0 +109.07641 1234692.0 +123.0557 18419.0 +124.06345 155955.0 +137.07117 726268.0 +138.0789 659866.0 +139.08681 37108.0 +150.10287 446134.0 +152.08211 433568.0 +166.09756 38582.0 +167.10577 250650.0 +168.11327 14402.0 +180.11363 53047.0 +182.12914 1046026.0 +195.16029 68565.0 + +SCANNUMBER: 3089 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H17NO2 +INCHIKEY: DTAPQAJKAFRNJB-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(Oc1cc(C)cc(c1)C(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Promecarb +RETENTION_TIME: 5.65392 +PRECURSOR_MZ: 208.1339 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 3 +109.0651 1911986.0 +151.1118 3833728.0 +208.13309 173991.0 + +SCANNUMBER: 2984 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H17N5S +INCHIKEY: RQVYBGPQFYCBGX-UHFFFAOYSA-N +INCHI: +SMILES: CCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Ametryn +RETENTION_TIME: 4.38309 +PRECURSOR_MZ: 228.1282 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 15 +85.05116 494786.0 +91.03273 2410460.0 +96.05421 57071.0 +96.05572 4102907.0 +102.03746 125646.0 +110.04619 527391.0 +113.08218 433234.0 +116.0279 3479269.0 +138.07761 1659836.0 +140.09331 43027.0 +144.05919 1428619.0 +158.04967 1355067.0 +184.06534 61690.0 +186.08095 4152044.0 +228.12772 94575.0 + +SCANNUMBER: 7002 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H17N3O5 +INCHIKEY: WFDXOXNFNRHQEC-UHFFFAOYSA-N +INCHI: +SMILES: COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Azoxystrobin +RETENTION_TIME: 6.9269 +PRECURSOR_MZ: 404.1249 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 46 +120.04499 298934.0 +129.04543 475852.0 +130.0406 263606.0 +133.05293 386291.0 +134.06076 1413032.0 +141.04556 164042.0 +143.06114 793237.0 +145.02927 438571.0 +145.0527 469026.0 +155.06116 174099.0 +156.04523 1265874.0 +169.04019 657911.0 +170.04799 171763.0 +171.03239 360415.0 +171.05582 571918.0 +172.03992 1796369.0 +173.04782 282353.0 +177.05542 349400.0 +182.04868 292236.0 +182.0724 305597.0 +183.05617 4029271.0 +199.05089 723420.0 +200.03506 1025293.0 +201.04263 1807636.0 +201.06636 510108.0 +210.04311 1974682.0 +210.0668 342264.0 +211.05078 355209.0 +216.06657 1168439.0 +246.07988 182890.0 +272.0834 1282380.0 +273.06769 795436.0 +273.0907 1168355.0 +274.07443 221912.0 +275.08304 260482.0 +287.08322 453884.0 +288.06744 172169.0 +300.07855 1244681.0 +301.08551 3241347.0 +312.07855 219216.0 +315.10245 205186.0 +316.10916 292099.0 +328.07382 3766201.0 +329.08087 15964814.0 +344.10461 2718360.0 +372.10004 167044.0 + +SCANNUMBER: 7850 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C20H23NO3 +INCHIKEY: CJPQIRJHIZUAQP-INIZCTEOSA-N +INCHI: +SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Benalaxyl +RETENTION_TIME: 7.079875 +PRECURSOR_MZ: 326.1756 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 8 +91.05441 11560916.0 +105.0702 367839.0 +106.06546 647312.0 +120.081 385637.0 +121.08883 11501126.0 +122.09673 517871.0 +133.08878 546024.0 +148.11217 23207426.0 + +SCANNUMBER: 6328 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H12N2OCl2 +INCHIKEY: WYEMLYFITZORAB-UHFFFAOYSA-N +INCHI: +SMILES: Clc1ccc(cc1)c1ccccc1N=C(c1cccnc1Cl)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Boscalid +RETENTION_TIME: 6.811709 +PRECURSOR_MZ: 343.0408 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 27 +96.04461 588528.0 +111.99506 131288.0 +112.03961 562594.0 +114.01087 183518.0 +130.00558 256565.0 +139.99011 1220289.0 +152.06248 66998.0 +216.08105 60699.0 +227.07349 93814.0 +228.08148 96430.0 +229.08876 93365.0 +230.03716 77307.0 +238.04195 58994.0 +242.08464 181011.0 +243.09259 680474.0 +244.09969 317520.0 +253.07672 424600.0 +254.08458 657164.0 +264.05807 118437.0 +270.07944 187992.0 +271.08762 5868577.0 +272.09424 5476461.0 +279.0686 68522.0 +289.05276 1245064.0 +305.04871 107573.0 +306.05643 72921.0 +307.06335 2958245.0 + +SCANNUMBER: 2756 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H16N2O3 +INCHIKEY: AMRQXHFXNZFDCH-VIFPVBQESA-N +INCHI: +SMILES: CCN=C(C(OC(=Nc1ccccc1)O)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Carbetamide +RETENTION_TIME: 3.923062 +PRECURSOR_MZ: 237.1238 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 12 +85.07622 86855.0 +100.07591 86451.0 +118.08654 1614784.0 +120.04464 757563.0 +126.01047 99599.0 +138.05496 54640.0 +144.06567 88684.0 +164.0705 45687.0 +192.0659 2143350.0 +237.07993 102575.0 +237.09068 314588.0 +237.12401 187935.0 + +SCANNUMBER: 6914 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H14N3O3Cl2F3 +INCHIKEY: MLKCGVHIFJBRCD-JTQLQIEISA-N +INCHI: +SMILES: CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Carfentrazone ethyl +RETENTION_TIME: 6.898515 +PRECURSOR_MZ: 412.045 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 75 +87.03558 102938.0 +92.03108 108928.0 +140.99028 93612.0 +168.00159 290200.0 +168.98535 256214.0 +169.00954 280404.0 +169.99326 139258.0 +176.0387 59605.0 +176.96758 2472383.0 +183.0123 267100.0 +183.99632 81664.0 +186.01216 91455.0 +194.98845 136592.0 +195.99637 326492.0 +197.00471 52605.0 +201.9623 154634.0 +203.97847 447264.0 +204.96245 1832179.0 +206.02895 92544.0 +207.03662 171674.0 +209.02803 384802.0 +209.99982 113563.0 +211.00719 472507.0 +212.01517 66934.0 +213.00288 312895.0 +214.01096 51013.0 +215.02534 55407.0 +220.9915 95557.0 +221.97609 58129.0 +222.00006 181469.0 +223.00748 74723.0 +223.9912 1241221.0 +226.03568 99992.0 +227.98999 56867.0 +228.9734 154659.0 +228.99759 849754.0 +229.9576 291454.0 +230.96507 364210.0 +231.97353 309882.0 +232.98094 634253.0 +233.00957 190835.0 +233.99303 64478.0 +236.01566 50291.0 +239.00291 79639.0 +240.99757 4112806.0 +242.00581 1279056.0 +246.98367 100821.0 +248.98016 83634.0 +248.9865 48588.0 +249.9944 112801.0 +251.02658 84213.0 +252.03403 720952.0 +256.96869 464576.0 +257.95212 120792.0 +258.96021 600062.0 +261.00433 486923.0 +268.00449 56951.0 +268.99277 70677.0 +270.00082 107703.0 +270.98462 439596.0 +274.97897 367619.0 +276.97476 4577284.0 +280.02945 127558.0 +282.0246 396042.0 +284.96323 117220.0 +288.01102 1894072.0 +290.03122 319337.0 +298.97946 85527.0 +302.03137 2921622.0 +303.0383 181158.0 +316.00662 372285.0 +318.00153 484008.0 +320.04153 58056.0 +338.00775 410316.0 +345.99677 2618042.0 + +SCANNUMBER: 5260 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H14N5O2BrCl2 +INCHIKEY: PSOVNZZNOMJUBI-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(c1cc(C)cc(c1N=C(c1cc(nn1c1ncccc1Cl)Br)O)Cl)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Chlorantraniliprole +RETENTION_TIME: 6.589343 +PRECURSOR_MZ: 481.9785 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 4 +283.92297 5735542.0 +450.93774 4907420.0 +463.96796 71876.0 +481.97949 1501231.0 + +SCANNUMBER: 9818 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H8N4Cl2 +INCHIKEY: UXADOQPNKNTIHB-UHFFFAOYSA-N +INCHI: +SMILES: Clc1ccccc1c1nnc(nn1)c1ccccc1Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Clofentezine +RETENTION_TIME: 7.397017 +PRECURSOR_MZ: 303.0207 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 5 +92.0498 44376.0 +102.03414 382179.0 +120.04463 495630.0 +130.04021 2783936.0 +138.01057 2494447.0 + +SCANNUMBER: 5584 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H15N3 +INCHIKEY: HAORKNGNJCEJBX-UHFFFAOYSA-N +INCHI: +SMILES: Cc1nc(Nc2ccccc2)nc(c1)C1CC1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Cyprodinil +RETENTION_TIME: 6.669806 +PRECURSOR_MZ: 226.1346 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 68 +89.03882 250501.0 +91.05441 2917894.0 +92.0498 1832571.0 +92.06236 327913.0 +93.0575 7935048.0 +94.06544 551055.0 +95.04928 1106686.0 +104.04984 578815.0 +105.04505 751939.0 +106.06546 3348979.0 +107.07314 366893.0 +108.06842 996581.0 +108.08108 5293585.0 +109.0761 435067.0 +110.06014 373109.0 +115.0543 340655.0 +116.0497 1136768.0 +117.0574 936588.0 +118.05279 3491518.0 +118.06519 1243941.0 +119.06059 3591314.0 +123.09197 364628.0 +124.07606 563904.0 +130.06528 192669.0 +131.06062 1377516.0 +132.06825 1932161.0 +133.07642 3211678.0 +134.06033 753709.0 +142.06525 584454.0 +143.06068 1778669.0 +143.07307 279220.0 +144.05594 191195.0 +144.08099 2104332.0 +145.07616 882365.0 +149.07127 251299.0 +156.06825 169085.0 +157.0762 329957.0 +158.0838 181590.0 +159.09198 963940.0 +165.06998 303199.0 +167.06058 287846.0 +167.07332 1087973.0 +168.06824 523675.0 +168.08109 896186.0 +169.07619 575896.0 +170.0843 204211.0 +171.09184 238779.0 +181.07629 410526.0 +182.08427 540213.0 +182.09682 243307.0 +183.07944 619682.0 +183.09206 583441.0 +184.08746 1461784.0 +185.10789 904319.0 +191.07323 180652.0 +193.07642 1237200.0 +194.08405 2240403.0 +196.08698 270421.0 +197.09528 430359.0 +198.10313 664506.0 +199.11044 212040.0 +207.0918 1191559.0 +208.10004 666594.0 +209.10754 1644491.0 +210.10275 4134248.0 +211.11086 699261.0 +224.1181 912227.0 +226.13422 16374867.0 + +SCANNUMBER: 614 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C6H10N6 +INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N +INCHI: +SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Cyromazine_1 +RETENTION_TIME: 0.7250975 +PRECURSOR_MZ: 167.1043 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 9 +85.05116 569181.0 +108.05576 364390.0 +110.0462 49797.0 +125.08251 178192.0 +127.07288 24861.0 +139.07271 33973.0 +150.0777 7345.0 +151.07292 35146.0 +167.10403 54669.0 + +SCANNUMBER: 946 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C6H10N6 +INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N +INCHI: +SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Cyromazine_2 +RETENTION_TIME: 1.057777 +PRECURSOR_MZ: 167.1043 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 12 +85.05095 323769.0 +100.08693 5287.0 +108.05576 223896.0 +110.0462 30873.0 +112.06189 4105.0 +125.08213 95867.0 +127.07288 11228.0 +139.07271 22781.0 +150.0777 3986.0 +151.07292 16833.0 +155.01868 3272.0 +167.10403 33800.0 + +SCANNUMBER: 7508 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H22N2O3 +INCHIKEY: WXUZAHCNPWONDH-UHFFFAOYSA-N +INCHI: +SMILES: CON=C(c1ccccc1COc1cc(C)ccc1C)C(=NC)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Dimoxystrobin +RETENTION_TIME: 7.042906 +PRECURSOR_MZ: 327.1716 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 25 +89.03882 267042.0 +91.05465 1177860.0 +92.05786 587003.0 +106.06546 63219.0 +116.0497 4287725.0 +117.0574 207058.0 +118.06553 62777.0 +121.06523 72575.0 +121.08883 992075.0 +122.09238 613096.0 +134.06033 559976.0 +135.08092 79495.0 +148.07639 58182.0 +148.11266 1671042.0 +149.10986 53924.0 +149.11572 1649040.0 +178.0778 129475.0 +180.08119 207313.0 +193.10162 104706.0 +194.09711 110382.0 +195.10469 223024.0 +221.09647 105352.0 +222.09152 46935.0 +222.10396 66419.0 +223.09956 719508.0 + +SCANNUMBER: 11226 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C20H22N2O +INCHIKEY: DMYHGDXADUDKCQ-UHFFFAOYSA-N +INCHI: +SMILES: CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Fenazaquin +RETENTION_TIME: 7.977267 +PRECURSOR_MZ: 307.1813 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 14 +91.05441 199112.0 +103.05439 73599.0 +104.04984 64148.0 +105.0702 917430.0 +117.06997 181158.0 +119.0857 712865.0 +121.10135 76811.0 +130.02905 143777.0 +131.08598 2116571.0 +133.10155 485868.0 +145.10149 85536.0 +146.10915 4833104.0 +147.05551 4215618.0 +161.13255 3701806.0 + +SCANNUMBER: 5614 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H17NO2Cl2 +INCHIKEY: VDLGAVXLJYLFDH-UHFFFAOYSA-N +INCHI: +SMILES: OC(=Nc1ccc(c(c1Cl)Cl)O)C1(C)CCCCC1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Fenhexamid +RETENTION_TIME: 6.679342 +PRECURSOR_MZ: 302.0717 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 6 +95.01299 111399.0 +97.10134 4001007.0 +142.00574 470488.0 +143.0134 1124724.0 +177.98218 162637.0 +302.0708 49250.0 + +SCANNUMBER: 10879 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C24H27N3O4 +INCHIKEY: YYJNOYZRYGDPNH-UHFFFAOYSA-N +INCHI: +SMILES: Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Fenpyroximate +RETENTION_TIME: 7.825895 +PRECURSOR_MZ: 422.2081 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 90 +91.04206 117996.0 +91.05465 106024.0 +92.0498 87696.0 +93.05774 260654.0 +94.04169 108699.0 +95.04953 62385.0 +95.06073 350683.0 +96.06861 923552.0 +104.04984 232471.0 +106.06546 218843.0 +107.02439 77423.0 +107.04966 430579.0 +109.04004 148437.0 +110.0716 266167.0 +111.05566 267693.0 +112.06348 143921.0 +113.07121 165810.0 +117.05774 475621.0 +118.06553 207059.0 +121.0638 98676.0 +121.07632 211577.0 +122.07175 1015735.0 +123.05569 588803.0 +124.05084 136544.0 +129.05762 234973.0 +130.06567 646047.0 +131.06102 64470.0 +131.07352 162979.0 +132.04504 124496.0 +132.06866 204911.0 +135.04469 1656891.0 +136.05099 82782.0 +137.05911 95506.0 +138.06671 5569473.0 +139.0507 103856.0 +141.05769 86459.0 +142.05298 63910.0 +142.0657 196862.0 +143.06068 233150.0 +143.07355 214610.0 +144.0448 925002.0 +144.06847 64229.0 +144.08099 258802.0 +145.0527 116335.0 +145.06537 86828.0 +145.07661 796518.0 +146.06033 143788.0 +146.08401 227348.0 +155.04976 327910.0 +155.06065 279544.0 +156.06877 75745.0 +157.05295 67758.0 +157.0614 631707.0 +157.0762 440265.0 +158.06033 63862.0 +158.08434 1135306.0 +159.06828 1092296.0 +159.09198 191557.0 +160.07613 68662.0 +169.07677 248853.0 +170.06049 475510.0 +170.0843 65958.0 +171.05582 124587.0 +171.09184 186652.0 +172.07626 63322.0 +172.08717 90299.0 +173.07166 613565.0 +174.07939 186701.0 +174.10281 124566.0 +183.0555 60224.0 +185.0714 282332.0 +186.05576 83272.0 +186.10275 837404.0 +187.08711 307005.0 +187.11115 179545.0 +188.08208 68182.0 +188.09454 56664.0 +189.10245 172485.0 +197.0715 161124.0 +198.07919 265419.0 +199.07426 148687.0 +199.08707 368116.0 +200.08215 638373.0 +201.10309 239504.0 +202.09793 790032.0 +214.09836 4878472.0 +215.10576 1548726.0 +230.09335 285190.0 +231.10078 772223.0 +366.14682 271014.0 + +SCANNUMBER: 1609 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H6N3OF3 +INCHIKEY: RLQJEEJISHYWON-UHFFFAOYSA-N +INCHI: +SMILES: N#CCN=C(c1cnccc1C(F)(F)F)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Flonicamid +RETENTION_TIME: 1.603478 +PRECURSOR_MZ: 230.054 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 22 +98.04052 1513015.0 +101.01998 130358.0 +126.03515 270418.0 +128.0309 1130827.0 +129.03873 894240.0 +134.04785 187862.0 +135.03584 106359.0 +136.04333 85854.0 +140.03102 72212.0 +144.02579 576288.0 +146.02148 1739781.0 +147.02966 723489.0 +148.03722 5717933.0 +153.04604 178370.0 +155.04199 750642.0 +156.02586 62411.0 +164.03217 431199.0 +174.01654 1374723.0 +175.0481 152887.0 +176.0318 1685318.0 +183.0369 1014810.0 +203.04269 761411.0 + +SCANNUMBER: 7721 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C21H16N4O5ClF +INCHIKEY: UFEODZBUAFNAEU-UHFFFAOYSA-N +INCHI: +SMILES: CON=C(c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)C1=NOCCO1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Fluoxastrobin +RETENTION_TIME: 7.061409 +PRECURSOR_MZ: 459.0882 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 85 +90.03426 262008.0 +93.0339 81235.0 +95.04953 126363.0 +104.04984 132927.0 +105.04505 96553.0 +106.02911 119639.0 +111.04436 132213.0 +118.05279 109270.0 +119.03689 143696.0 +120.04464 501451.0 +122.04026 150489.0 +129.01041 330269.0 +129.04503 292390.0 +130.02905 326516.0 +130.04021 649052.0 +132.04463 118853.0 +134.04034 93930.0 +138.011 2207225.0 +138.99483 184424.0 +139.00627 992155.0 +144.03229 102927.0 +145.04005 956703.0 +150.03526 1178492.0 +151.00616 106379.0 +154.04019 85122.0 +157.04028 88434.0 +159.036 96008.0 +160.02722 141264.0 +160.04352 103289.0 +161.03488 323066.0 +162.03548 140596.0 +162.04268 203634.0 +162.0554 114359.0 +163.00633 194952.0 +163.05046 168483.0 +164.03441 768408.0 +168.00159 464518.0 +170.03549 190735.0 +175.03069 390492.0 +176.0387 156295.0 +178.02998 1064297.0 +179.00104 397625.0 +183.99632 171687.0 +188.03847 7591765.0 +188.05785 92062.0 +189.04591 91704.0 +190.04181 129380.0 +191.02574 180590.0 +202.04166 121581.0 +205.04123 347646.0 +205.06093 241613.0 +214.00674 231209.0 +214.0412 97985.0 +216.05721 78878.0 +218.03612 98376.0 +223.00748 102872.0 +223.9912 115573.0 +225.05933 90781.0 +228.04449 112509.0 +229.02827 136264.0 +230.03622 724472.0 +240.04454 142077.0 +241.05283 128789.0 +244.05261 88750.0 +246.0312 274116.0 +251.06181 83031.0 +252.06947 77596.0 +255.03178 103007.0 +257.04721 91609.0 +266.01273 226670.0 +274.06223 117152.0 +277.06509 115503.0 +278.07285 221625.0 +279.05734 137186.0 +280.06467 243149.0 +304.0531 127719.0 +306.0679 3047910.0 +313.04251 87383.0 +315.03339 303129.0 +318.06851 266951.0 +331.0636 304000.0 +340.02972 444209.0 +342.04449 118004.0 +367.03973 216560.0 +383.03424 104628.0 + +SCANNUMBER: 3979 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H16NO2F3 +INCHIKEY: PTCGDEVVHUXTMP-UHFFFAOYSA-N +INCHI: +SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C(F)(F)F)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Flutolanil +RETENTION_TIME: 6.193638 +PRECURSOR_MZ: 324.1214 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 12 +111.04436 4020810.0 +121.03985 3392917.0 +130.02905 2402830.0 +145.02599 877135.0 +166.06538 168609.0 +173.02094 3306207.0 +194.0601 203214.0 +214.06641 383897.0 +222.05511 217155.0 +242.05533 161728.0 +242.06139 15929322.0 +262.06796 878870.0 + +SCANNUMBER: 3970 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H19NO4 +INCHIKEY: CIEXPHRYOLIQQD-ZDUSSCGKSA-N +INCHI: +SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Furalaxyl +RETENTION_TIME: 6.193638 +PRECURSOR_MZ: 302.1392 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 1 +95.01299 22120298.0 + +SCANNUMBER: 2732 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H14N2OCl2 +INCHIKEY: PZBPKYOVPCNPJY-AWEZNQCLSA-N +INCHI: +SMILES: C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Imazalil +RETENTION_TIME: 3.913752 +PRECURSOR_MZ: 297.0566 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 17 +102.04659 83349.0 +109.0761 370634.0 +122.99966 169161.0 +129.07021 173674.0 +137.01562 175055.0 +138.02319 151710.0 +141.0703 676682.0 +149.01559 103927.0 +150.02344 201572.0 +158.97626 8128112.0 +164.03893 173925.0 +172.99223 1736974.0 +175.03131 122074.0 +176.0387 901695.0 +186.97179 139839.0 +200.98682 142186.0 +255.00883 411510.0 + +SCANNUMBER: 2109 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H10N5O2Cl +INCHIKEY: YWTYJOPNNQFBPC-UHFFFAOYSA-N +INCHI: +SMILES: O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Imidacloprid +RETENTION_TIME: 3.079668 +PRECURSOR_MZ: 256.0602 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 36 +99.05553 45726.0 +105.04505 49039.0 +106.06546 54345.0 +107.06065 64812.0 +113.00283 42520.0 +119.04804 44604.0 +119.06059 69901.0 +120.05593 48869.0 +126.01085 269914.0 +127.01869 53555.0 +128.02625 263416.0 +131.06062 65155.0 +132.05562 39478.0 +133.06364 158210.0 +133.076 126641.0 +134.07159 138270.0 +141.02173 133666.0 +146.05891 66316.0 +146.0717 317182.0 +147.06651 418911.0 +148.08702 165957.0 +158.07153 211685.0 +159.06667 39062.0 +159.07906 265140.0 +166.01717 43422.0 +167.03738 137027.0 +173.08266 507123.0 +174.09048 481291.0 +175.09782 2784924.0 +180.03256 49532.0 +181.02791 160573.0 +191.09306 100802.0 +194.04849 73037.0 +208.05171 91411.0 +209.05724 1316587.0 +209.05885 3531093.0 + +SCANNUMBER: 7168 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C23H22NO4Cl +INCHIKEY: KWLVWJPJKJMCSH-JOCHJYFZSA-N +INCHI: +SMILES: C#CCOC(c1ccc(cc1)Cl)C(=NCCc1ccc(c(c1)OC)OCC#C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Mandipropamid +RETENTION_TIME: 6.964275 +PRECURSOR_MZ: 412.1314 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 5 +204.10207 530532.0 +328.11053 16472820.0 +356.10495 7175862.0 +412.04471 215694.0 +412.13226 2828841.0 + +SCANNUMBER: 7089 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H13N3 +INCHIKEY: CIFWZNRJIBNXRE-UHFFFAOYSA-N +INCHI: +SMILES: CC#Cc1nc(Nc2ccccc2)nc(c1)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Mepanipyrim +RETENTION_TIME: 6.936112 +PRECURSOR_MZ: 224.1185 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 102 +89.03882 517274.0 +90.03403 2492239.0 +91.04182 279822.0 +91.05441 689902.0 +92.0498 1156467.0 +93.0575 1581720.0 +94.04169 907699.0 +94.06544 4247548.0 +95.04928 7648441.0 +96.04461 836099.0 +104.04984 9863130.0 +105.04505 4799141.0 +105.05748 280682.0 +106.05285 481449.0 +106.06546 21345988.0 +107.06065 1636304.0 +107.07314 792818.0 +115.05464 3041902.0 +116.0497 1214108.0 +117.0574 623912.0 +118.05279 352181.0 +118.06553 2089902.0 +119.06059 6016274.0 +121.07632 4716914.0 +122.06017 546355.0 +124.07606 570495.0 +128.04958 351035.0 +128.06239 268794.0 +129.04503 342815.0 +129.05762 223642.0 +129.07021 809903.0 +130.04021 505143.0 +130.05293 226615.0 +130.06528 631733.0 +131.06062 6745162.0 +132.06825 1922003.0 +139.05466 759207.0 +139.08679 888214.0 +140.0497 2660486.0 +141.05769 432867.0 +142.06525 4535240.0 +143.06068 6551342.0 +143.07307 827696.0 +146.06033 239932.0 +146.0717 582762.0 +147.07945 1981982.0 +149.07127 472905.0 +152.06248 907036.0 +153.06992 747588.0 +154.06532 634466.0 +155.06065 477098.0 +156.06825 343240.0 +156.08081 938982.0 +157.0762 689823.0 +157.08888 215289.0 +158.08434 241364.0 +159.09198 967686.0 +160.07613 1334605.0 +165.05745 274138.0 +166.06538 1659086.0 +167.06058 783829.0 +167.07332 1978108.0 +168.06824 5290008.0 +168.08109 220063.0 +169.06438 286507.0 +169.07619 592750.0 +170.0968 225887.0 +178.06569 490619.0 +179.06082 272597.0 +179.07304 1573880.0 +180.08119 4503916.0 +181.07629 4276790.0 +181.08871 558180.0 +182.08427 8178091.0 +182.09682 299282.0 +183.07944 1118528.0 +183.09206 3652070.0 +184.08746 3084619.0 +184.09952 366883.0 +185.0714 378043.0 +190.06572 671329.0 +191.06046 256444.0 +191.07323 287427.0 +192.06876 5238670.0 +193.07642 340761.0 +194.0717 335171.0 +194.08405 455850.0 +195.09225 1664615.0 +196.0995 1003846.0 +197.09528 319437.0 +197.10789 734438.0 +205.07669 7605397.0 +206.08452 12079029.0 +207.0798 627312.0 +207.0918 5892684.0 +208.08714 6327165.0 +208.09923 895713.0 +209.09537 7619410.0 +221.09558 532629.0 +222.10307 5281894.0 +223.11121 2054946.0 +224.119 13923746.0 + +SCANNUMBER: 1471 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C7H14N4O3 +INCHIKEY: YKBZOVFACRVRJN-ZCFIWIBFSA-N +INCHI: +SMILES: CN=C(NN(=O)=O)NCC1COCC1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Dinotefuran +RETENTION_TIME: 1.502809 +PRECURSOR_MZ: 203.1141 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 13 +87.07939 212770.0 +100.0872 147065.0 +101.09495 14292.0 +112.08705 103076.0 +113.09509 522233.0 +114.10273 536607.0 +127.11057 50518.0 +128.11842 69200.0 +129.08989 1106553.0 +129.12611 128089.0 +157.12112 345152.0 +173.11627 46987.0 +203.11415 399504.0 + +SCANNUMBER: 8648 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C24H16N4O2F6 +INCHIKEY: MIFOMMKAVSCNKQ-UHFFFAOYSA-N +INCHI: +SMILES: N#Cc1ccc(cc1)CC(=NN=C(Nc1ccc(cc1)OC(F)(F)F)O)c1cccc(c1)C(F)(F)F +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Metaflumizone +RETENTION_TIME: 7.19479 +PRECURSOR_MZ: 507.1251 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 33 +89.03882 112603.0 +92.0498 159120.0 +93.0575 96261.0 +110.06045 137716.0 +116.0497 2188022.0 +128.04958 82526.0 +159.04192 72170.0 +171.04201 111513.0 +174.05289 67561.0 +176.03242 127986.0 +177.04025 145377.0 +178.04784 4081576.0 +190.065 44917.0 +191.07323 105042.0 +204.02695 55744.0 +218.08452 1276107.0 +219.09236 53088.0 +220.05638 42611.0 +221.05324 329863.0 +233.05731 59799.0 +238.06659 64784.0 +240.06252 447032.0 +245.07082 222043.0 +247.06392 273902.0 +247.06705 1414469.0 +260.0687 348712.0 +267.07318 2569566.0 +273.06406 84541.0 +273.07617 78440.0 +286.07156 143270.0 +287.07932 2154516.0 +288.0871 575359.0 +330.08609 207585.0 + +SCANNUMBER: 3592 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H21NO4 +INCHIKEY: ZQEIXNIJLIKNTD-LBPRGKRZSA-N +INCHI: +SMILES: COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Metalaxyl +RETENTION_TIME: 5.550616 +PRECURSOR_MZ: 280.1547 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 24 +91.05441 81742.0 +105.06991 446715.0 +117.0574 85397.0 +118.06519 181419.0 +119.0857 203031.0 +120.081 86040.0 +121.08883 168662.0 +130.06528 459915.0 +131.0731 294735.0 +132.08089 1629425.0 +133.08878 1053467.0 +134.09659 2186175.0 +144.08099 390383.0 +145.08881 2412390.0 +146.09682 729220.0 +147.10434 123350.0 +148.11217 2255058.0 +150.09151 223495.0 +158.0966 105904.0 +160.11201 8036024.0 +162.12798 1800051.0 +164.10716 139534.0 +192.13879 614235.0 +220.13348 136200.0 + +SCANNUMBER: 4181 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H17N4Cl +INCHIKEY: HZJKXKUJVSEEFU-HNNXBMFYSA-N +INCHI: +SMILES: CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Myclobutanil +RETENTION_TIME: 6.259462 +PRECURSOR_MZ: 289.1221 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 18 +89.03882 46919.0 +98.99973 29039.0 +115.05431 84807.0 +116.06212 93918.0 +125.01308 47666.0 +125.01533 2894088.0 +128.04958 45144.0 +130.06528 66651.0 +137.01562 42490.0 +149.01559 47429.0 +150.0106 90969.0 +151.03107 531808.0 +153.06992 32172.0 +164.02652 222253.0 +166.04185 38601.0 +168.09337 31175.0 +175.03131 41390.0 +178.04208 93247.0 + +SCANNUMBER: 3029 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H18N2O4 +INCHIKEY: UWVQIROCRJWDKL-UHFFFAOYSA-N +INCHI: +SMILES: COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Oxadixyl +RETENTION_TIME: 4.402048 +PRECURSOR_MZ: 279.1344 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 7 +102.05517 448694.0 +132.08089 139055.0 +133.08878 111093.0 +160.07613 49235.0 +192.10234 94587.0 +219.11325 4470994.0 +279.13367 216370.0 + +SCANNUMBER: 7968 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H16N3O2Cl3 +INCHIKEY: TVLSRXXIMLFWEO-UHFFFAOYSA-N +INCHI: +SMILES: CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Prochloraz +RETENTION_TIME: 7.089308 +PRECURSOR_MZ: 376.0388 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 3 +265.95453 2776909.0 +308.00125 53942956.0 +376.03964 3704219.0 + +SCANNUMBER: 2214 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H19N5O +INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N +INCHI: +SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Prometon_1 +RETENTION_TIME: 3.185351 +PRECURSOR_MZ: 226.1667 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 16 +85.05116 254026.0 +85.07622 1248785.0 +86.03511 7693232.0 +96.05572 2045746.0 +97.03974 2776563.0 +99.06665 1175450.0 +100.05066 9824308.0 +110.04619 496522.0 +110.0716 223643.0 +114.06643 4195590.0 +128.08185 3094754.0 +138.07761 783556.0 +142.07253 19868644.0 +168.0881 278497.0 +170.10394 12296676.0 +184.11964 1858746.0 + +SCANNUMBER: 2376 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H19N5O +INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N +INCHI: +SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Prometon_2 +RETENTION_TIME: 3.288845 +PRECURSOR_MZ: 226.1663 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 22 +85.05116 203704.0 +85.07622 1795800.0 +86.03511 4360152.0 +96.05572 3992152.0 +97.03974 3296917.0 +99.06665 489124.0 +100.05066 11922340.0 +110.04619 311190.0 +110.0716 143123.0 +113.0825 152844.0 +114.06643 5615716.0 +125.0461 170765.0 +127.09787 169642.0 +128.08185 4145137.0 +129.0112 167032.0 +138.07761 953215.0 +142.07253 8482599.0 +153.07755 208846.0 +168.0881 343548.0 +170.10394 12923365.0 +184.11964 137608.0 +226.16615 243943.0 + +SCANNUMBER: 1328 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H11N5O +INCHIKEY: QHMTXANCGGJZRX-UHFFFAOYSA-N +INCHI: +SMILES: CC1=NN=C(N(C1)N=Cc1cccnc1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Pymetrozine +RETENTION_TIME: 1.373368 +PRECURSOR_MZ: 218.1044 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 2 +96.04461 383408.0 +105.04506 15166273.0 + +SCANNUMBER: 3243 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H15NO2 +INCHIKEY: YPCALTGLHFLNGA-UHFFFAOYSA-N +INCHI: +SMILES: OC(=Nc1ccccc1)C1=C(C)OCCC1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Pyracarbolid +RETENTION_TIME: 4.72542 +PRECURSOR_MZ: 218.1182 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 8 +92.04956 222486.0 +95.04928 559755.0 +97.02871 2882447.0 +97.06489 514552.0 +105.04477 279492.0 +107.04936 2653095.0 +115.03907 949155.0 +125.05998 14590636.0 + +SCANNUMBER: 3684 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H13N3 +INCHIKEY: ZLIBICFPKPWGIZ-UHFFFAOYSA-N +INCHI: +SMILES: Cc1cc(C)nc(n1)Nc1ccccc1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Pyrimethanil +RETENTION_TIME: 5.598423 +PRECURSOR_MZ: 200.1186 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 43 +91.05441 269141.0 +92.0498 1006183.0 +93.0575 798806.0 +95.04928 864623.0 +105.04505 538940.0 +107.06065 6806452.0 +115.05464 651194.0 +116.0497 189558.0 +117.0574 297627.0 +118.05279 470418.0 +118.06519 941436.0 +119.06059 1862863.0 +125.07124 2658422.0 +129.07021 373721.0 +131.06062 510426.0 +132.08089 163131.0 +139.05466 180641.0 +140.0497 332716.0 +141.05769 348146.0 +142.06525 1271766.0 +143.06068 2584610.0 +143.07307 643411.0 +154.06532 150404.0 +155.06065 150810.0 +156.06825 358067.0 +156.08081 843618.0 +158.08434 235445.0 +158.0966 250403.0 +159.09198 1057014.0 +166.06538 692025.0 +167.07332 885398.0 +168.06824 6869380.0 +173.10771 334158.0 +173.50755 193551.0 +181.07629 2021052.0 +182.08163 471666.0 +182.08427 7602030.0 +183.09206 8147444.0 +184.08679 232595.0 +185.09505 609372.0 +198.10313 499158.0 +199.11044 154902.0 +200.11862 13352280.0 + +SCANNUMBER: 10159 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C20H19NO3 +INCHIKEY: NHDHVHZZCFYRSB-INIZCTEOSA-N +INCHI: +SMILES: CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Pyriproxyfen +RETENTION_TIME: 7.483148 +PRECURSOR_MZ: 322.1441 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 21 +91.05465 1995486.0 +95.04953 2794273.0 +96.04461 57722984.0 +105.04505 1487815.0 +105.0702 2138528.0 +115.05464 2166874.0 +119.04944 13154060.0 +128.06239 2789226.0 +129.07021 18069414.0 +133.06531 2250340.0 +134.07285 5007071.0 +141.07028 4802710.0 +153.07043 578116.0 +155.06065 601649.0 +157.06509 3489445.0 +170.07298 834102.0 +181.06517 682957.0 +185.05991 13867037.0 +186.06801 602621.0 +194.07315 653455.0 +199.07576 804230.0 + +SCANNUMBER: 5448 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H19NO2 +INCHIKEY: BCTQJXQXJVLSIG-UHFFFAOYSA-N +INCHI: +SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Mepronil +RETENTION_TIME: 6.63015 +PRECURSOR_MZ: 270.1492 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 8 +91.05465 4818532.0 +107.04936 268915.0 +108.0449 232011.0 +109.0651 1528311.0 +111.04436 177960.0 +119.04979 16405699.0 +119.0592 353581.0 +136.03949 166339.0 + +SCANNUMBER: 3190 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H35NO2 +INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N +INCHI: +SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Spiroxamine_2 +RETENTION_TIME: 4.628222 +PRECURSOR_MZ: 298.2747 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 4 +100.11219 10585697.0 +102.09142 415934.0 +126.12786 286929.0 +144.13857 10367585.0 + +SCANNUMBER: 8797 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H24N3OCl +INCHIKEY: ZZYSLNWGKKDOML-UHFFFAOYSA-N +INCHI: +SMILES: CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Tebufenpyrad +RETENTION_TIME: 7.223254 +PRECURSOR_MZ: 334.1692 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 17 +90.01088 682936.0 +91.05441 694638.0 +105.0702 2926113.0 +107.08593 482744.0 +117.02172 17275010.0 +117.06997 1213127.0 +119.0857 4335492.0 +130.02946 271510.0 +131.08559 179894.0 +132.09351 4494128.0 +145.05318 15327344.0 +145.10149 224176.0 +147.11679 8812113.0 +171.03239 1499108.0 +188.05853 456215.0 +200.05861 396435.0 +334.16821 933979.0 + +SCANNUMBER: 2214 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H19N5O +INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N +INCHI: +SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Terbumeton_1 +RETENTION_TIME: 3.185351 +PRECURSOR_MZ: 226.1667 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 16 +85.05116 254026.0 +85.07622 1248785.0 +86.03511 7693232.0 +96.05572 2045746.0 +97.03974 2776563.0 +99.06665 1175450.0 +100.05066 9824308.0 +110.04619 496522.0 +110.0716 223643.0 +114.06643 4195590.0 +128.08185 3094754.0 +138.07761 783556.0 +142.07253 19868644.0 +168.0881 278497.0 +170.10394 12296676.0 +184.11964 1858746.0 + +SCANNUMBER: 2376 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H19N5O +INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N +INCHI: +SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Terbumeton_2 +RETENTION_TIME: 3.288845 +PRECURSOR_MZ: 226.1663 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 22 +85.05116 203704.0 +85.07622 1795800.0 +86.03511 4360152.0 +96.05572 3992152.0 +97.03974 3296917.0 +99.06665 489124.0 +100.05066 11922340.0 +110.04619 311190.0 +110.0716 143123.0 +113.0825 152844.0 +114.06643 5615716.0 +125.0461 170765.0 +127.09787 169642.0 +128.08185 4145137.0 +129.0112 167032.0 +138.07761 953215.0 +142.07253 8482599.0 +153.07755 208846.0 +168.0881 343548.0 +170.10394 12923365.0 +184.11964 137608.0 +226.16615 243943.0 + +SCANNUMBER: 4753 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H16N3O2Cl +INCHIKEY: WURBVZBTWMNKQT-ZDUSSCGKSA-N +INCHI: +SMILES: O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Triadimefon +RETENTION_TIME: 6.495691 +PRECURSOR_MZ: 294.101 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 34 +91.05441 220380.0 +93.03366 110759.0 +94.04145 226678.0 +95.04928 293143.0 +98.99973 2161492.0 +103.03109 47635.0 +105.04505 158971.0 +107.04936 77343.0 +109.0651 56624.0 +110.03504 91263.0 +110.99978 78358.0 +111.04436 239293.0 +113.0154 1133437.0 +119.04944 129126.0 +119.06059 60561.0 +120.05734 170448.0 +121.03985 123630.0 +125.01533 88037.0 +126.99488 4331208.0 +127.03099 234800.0 +129.01041 2984985.0 +133.10155 53571.0 +137.01562 52817.0 +139.00583 1903109.0 +141.0105 4051184.0 +146.07265 75724.0 +147.08089 154110.0 +155.02592 1609516.0 +159.02092 270169.0 +161.09631 105167.0 +173.50877 58953.0 +175.07544 124355.0 +190.09877 46793.0 +197.073 124633.0 + +SCANNUMBER: 8085 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C20H19N2O4F3 +INCHIKEY: ONCZDRURRATYFI-UHFFFAOYSA-N +INCHI: +SMILES: CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Trifloxystrobin +RETENTION_TIME: 7.117416 +PRECURSOR_MZ: 409.1378 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 20 +89.03905 311273.0 +91.05465 552137.0 +105.07049 281496.0 +116.05004 3644672.0 +117.05774 1059431.0 +118.06553 996646.0 +119.04944 261371.0 +130.06567 752094.0 +131.07352 3968814.0 +132.04504 549533.0 +132.08128 1313192.0 +134.06033 476020.0 +145.02644 9201794.0 +146.06033 1786913.0 +147.06844 435652.0 +161.0475 625467.0 +163.03706 449951.0 +173.03255 3885334.0 +186.05302 16153518.0 +206.08214 362046.0 + +SCANNUMBER: 7511 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H16Cl3NO2 +INCHIKEY: SOUGWDPPRBKJEX-AWEZNQCLSA-N +INCHI: +SMILES: CCC(C(=O)CCl)(N=C(c1cc(Cl)c(c(c1)Cl)C)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Zoxamide +RETENTION_TIME: 7.042906 +PRECURSOR_MZ: 336.0327 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 7 +122.99966 189624.0 +158.97681 2350836.0 +160.99211 84080.0 +176.98717 132424.0 +186.97179 7551578.0 +186.98138 1310863.0 +203.99802 105210.0 + +SCANNUMBER: 10658 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H8NOCl2F +INCHIKEY: WRPIRSINYZBGPK-UHFFFAOYSA-N +INCHI: +SMILES: Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Quinoxyfen +RETENTION_TIME: 7.693292 +PRECURSOR_MZ: 308.0046 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 28 +113.04024 951160.0 +123.00003 519051.0 +123.03591 2234640.0 +133.05254 505534.0 +150.01109 1173838.0 +162.01112 4388227.0 +168.02145 1536952.0 +178.01723 957090.0 +183.97221 586345.0 +184.97952 1042789.0 +196.98022 34758736.0 +209.06372 991608.0 +210.0717 743797.0 +212.97452 543051.0 +213.98238 16892596.0 +217.02182 350576.0 +219.02536 368183.0 +225.03487 908834.0 +237.05934 2476225.0 +238.06659 390133.0 +244.03317 3467599.0 +245.04095 5069296.0 +253.02917 653474.0 +254.03786 417640.0 +272.02798 14312807.0 +280.00934 1380984.0 +287.99789 1053238.0 +308.00415 16622164.0 + +SCANNUMBER: 10564 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C23H22O6 +INCHIKEY: JUVIOZPCNVVQFO-NDXORKPFSA-N +INCHI: +SMILES: COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Rotenone +RETENTION_TIME: 7.674882 +PRECURSOR_MZ: 395.1498 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 118 +91.05441 20240.0 +94.04169 8976.0 +95.04953 15733.0 +96.05724 5644.0 +103.05439 9409.0 +105.04505 12948.0 +105.0702 18947.0 +107.04936 14407.0 +108.05726 28276.0 +109.0651 27746.0 +115.05464 7748.0 +118.04178 6690.0 +119.04944 11358.0 +119.0857 16350.0 +121.06523 31422.0 +122.03665 11422.0 +123.04434 5563.0 +124.05232 66924.0 +125.05998 10770.0 +128.06239 12472.0 +129.07021 21798.0 +131.04935 9618.0 +132.05725 6374.0 +133.02864 9569.0 +133.06488 59218.0 +135.04427 48791.0 +135.08092 12734.0 +136.05228 31669.0 +137.05997 22461.0 +139.07579 190263.0 +141.07028 6275.0 +142.07797 14608.0 +143.08594 13615.0 +144.05733 5067.0 +145.0649 8486.0 +147.04451 61525.0 +147.08089 94625.0 +148.0522 39063.0 +149.02341 19610.0 +149.06003 21143.0 +150.06783 16274.0 +151.03905 10391.0 +151.07541 203001.0 +152.04688 7942.0 +152.06248 13044.0 +153.05467 9160.0 +155.0705 50109.0 +155.08604 5247.0 +157.06509 11481.0 +157.10156 7250.0 +159.0446 58047.0 +160.05222 12860.0 +161.02338 80194.0 +161.0601 108267.0 +161.09631 10911.0 +162.0676 99660.0 +163.03929 24087.0 +163.07561 12092.0 +164.04738 8000.0 +165.05518 11042.0 +165.06599 31937.0 +165.09103 67666.0 +167.03391 16070.0 +167.07042 68033.0 +167.08607 14650.0 +169.06497 20549.0 +170.07298 47466.0 +171.0444 8000.0 +171.08104 35499.0 +173.06004 17137.0 +174.06767 6932.0 +175.03938 17059.0 +175.07544 21766.0 +176.04684 21189.0 +177.05479 232262.0 +178.05867 5911.0 +178.0625 25475.0 +179.07047 162479.0 +181.04948 12121.0 +183.08076 4979.0 +185.05991 48654.0 +185.09641 26209.0 +187.03905 10827.0 +188.04747 5292.0 +189.05499 13091.0 +189.09126 53174.0 +191.07039 460509.0 +192.07661 134602.0 +192.07805 420800.0 +193.04977 5384.0 +193.0865 52606.0 +195.08057 343831.0 +197.05963 10859.0 +198.06796 244073.0 +199.07576 11375.0 +201.09085 5454.0 +203.07065 271508.0 +205.0499 11121.0 +211.07547 11767.0 +213.05545 8031.0 +213.09134 496635.0 +219.06538 18652.0 +220.07301 15899.0 +223.07542 20667.0 +226.06303 9493.0 +229.08595 8069.0 +241.08595 34858.0 +309.07611 9652.0 +319.09708 7916.0 +321.11215 19786.0 +331.09756 10399.0 +333.11328 6140.0 +334.08463 6723.0 +335.12769 6532.0 +337.1073 11225.0 +347.091 7782.0 +349.10764 9303.0 +377.13797 5836.0 + +SCANNUMBER: 2214 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H19N5O +INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N +INCHI: +SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Secbumeton_1 +RETENTION_TIME: 3.185351 +PRECURSOR_MZ: 226.1667 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 16 +85.05116 254026.0 +85.07622 1248785.0 +86.03511 7693232.0 +96.05572 2045746.0 +97.03974 2776563.0 +99.06665 1175450.0 +100.05066 9824308.0 +110.04619 496522.0 +110.0716 223643.0 +114.06643 4195590.0 +128.08185 3094754.0 +138.07761 783556.0 +142.07253 19868644.0 +168.0881 278497.0 +170.10394 12296676.0 +184.11964 1858746.0 + +SCANNUMBER: 2376 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H19N5O +INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N +INCHI: +SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Secbumeton_2 +RETENTION_TIME: 3.288845 +PRECURSOR_MZ: 226.1663 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 22 +85.05116 203704.0 +85.07622 1795800.0 +86.03511 4360152.0 +96.05572 3992152.0 +97.03974 3296917.0 +99.06665 489124.0 +100.05066 11922340.0 +110.04619 311190.0 +110.0716 143123.0 +113.0825 152844.0 +114.06643 5615716.0 +125.0461 170765.0 +127.09787 169642.0 +128.08185 4145137.0 +129.0112 167032.0 +138.07761 953215.0 +142.07253 8482599.0 +153.07755 208846.0 +168.0881 343548.0 +170.10394 12923365.0 +184.11964 137608.0 +226.16615 243943.0 + +SCANNUMBER: 3100 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H35NO2 +INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N +INCHI: +SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Spiroxamine_1 +RETENTION_TIME: 4.508498 +PRECURSOR_MZ: 298.2746 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 4 +100.11219 3396827.0 +102.09142 137060.0 +126.12786 85740.0 +144.13857 3215019.0 + +SCANNUMBER: 6504 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C8H6N2OS2 +INCHIKEY: UELITFHSCLAHKR-UHFFFAOYSA-N +INCHI: +SMILES: CSC(=O)c1cccc2c1snn2 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Acibenzolar-S-methyl +RETENTION_TIME: 7.209623 +PRECURSOR_MZ: 210.9997 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 19 +90.96726 85952.0 +91.05441 657143.0 +95.04928 118440.0 +96.00319 401311.0 +104.02592 176500.0 +105.04505 89136.0 +106.99528 418903.0 +108.00302 780675.0 +109.0107 470651.0 +111.02646 108320.0 +121.01091 958564.0 +122.01855 285730.0 +134.99037 663158.0 +135.99904 120240.0 +136.00926 5947453.0 +139.97499 2000969.0 +152.98305 216362.0 +167.97003 464522.0 +210.99977 327401.0 + +SCANNUMBER: 3267 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H24N4O3S +INCHIKEY: DSKJPMWIHSOYEA-UHFFFAOYSA-N +INCHI: +SMILES: CCCCc1c(C)[nH]c(=NCC)nc1OS(=O)(=O)N(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Bupirimate +RETENTION_TIME: 6.076324 +PRECURSOR_MZ: 317.1649 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 55 +86.07153 235598.0 +93.07003 108137.0 +95.06072 255743.0 +95.08585 244503.0 +96.04461 1438629.0 +96.08099 127976.0 +97.03999 368735.0 +98.06032 1406789.0 +107.07314 137145.0 +108.01175 7604676.0 +109.0761 227922.0 +110.06014 169356.0 +110.0716 162792.0 +110.09671 354193.0 +120.081 147452.0 +122.07138 411681.0 +122.09673 123475.0 +123.05569 195728.0 +123.09197 115035.0 +124.06344 181991.0 +136.0872 149699.0 +137.05867 120788.0 +137.09485 160672.0 +138.06628 1098460.0 +138.09154 233604.0 +138.10286 398553.0 +139.07446 1057776.0 +139.12334 148466.0 +140.10709 5071826.0 +148.08701 244501.0 +150.10286 2737236.0 +151.07442 131788.0 +151.11079 210989.0 +151.12326 149447.0 +152.08211 600122.0 +164.08234 442472.0 +165.08989 1444691.0 +165.10242 2298446.0 +166.09755 10809536.0 +167.10577 1006139.0 +179.12965 335810.0 +180.11362 538952.0 +180.14995 435438.0 +182.12912 1149384.0 +191.11787 124435.0 +192.14951 246681.0 +193.13402 1395706.0 +194.12903 1925937.0 +208.14435 1874942.0 +209.17653 127377.0 +210.15997 6891096.0 +224.17574 413548.0 +237.20732 1204267.0 +262.08615 349666.0 +272.10626 143082.0 + +SCANNUMBER: 5627 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H23N3OS +INCHIKEY: PRLVTUNWOQKEAI-UHFFFAOYSA-N +INCHI: +SMILES: CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Buprofezin +RETENTION_TIME: 7.028851 +PRECURSOR_MZ: 306.1638 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 7 +86.06017 3955916.0 +95.04928 722739.0 +102.03746 765607.0 +102.99629 1020337.0 +106.06516 49438552.0 +145.04333 786651.0 +208.05412 1036458.0 + +SCANNUMBER: 2650 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H13NO2S +INCHIKEY: GYSSRZJIHXQEHQ-UHFFFAOYSA-N +INCHI: +SMILES: OC(=Nc1ccccc1)C1=C(C)OCCS1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Carboxin +RETENTION_TIME: 5.514598 +PRECURSOR_MZ: 236.0745 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 21 +86.99005 83162.0 +89.00569 35962.0 +92.0498 113299.0 +93.0575 2928372.0 +94.06519 52720.0 +95.04928 67153.0 +99.02643 59993.0 +104.04956 151593.0 +105.04476 45581.0 +115.02152 31967.0 +120.04463 57401.0 +124.02155 960327.0 +128.04956 63924.0 +132.04463 580531.0 +138.03711 35055.0 +143.01614 2499380.0 +146.06033 163428.0 +148.02174 69210.0 +162.03714 126130.0 +165.02444 140508.0 +166.03207 97516.0 + +SCANNUMBER: 4128 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H26NO3ClS +INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N +INCHI: +SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Clethodim_1 +RETENTION_TIME: 6.687163 +PRECURSOR_MZ: 360.1401 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 93 +89.0422 26517.0 +91.05441 49957.0 +92.04956 6055.0 +93.0575 11783.0 +93.07003 33788.0 +94.06519 21009.0 +95.04928 65958.0 +95.0856 11343.0 +96.04461 77264.0 +98.06032 83926.0 +103.05439 27407.0 +105.04505 6981.0 +105.07019 30263.0 +106.06516 86354.0 +107.04936 34964.0 +107.08563 8621.0 +108.0446 28107.0 +108.08108 167346.0 +109.0651 32723.0 +110.06014 31720.0 +110.09671 12453.0 +111.04435 12775.0 +111.06791 6651.0 +114.05498 7671.0 +114.0916 11353.0 +115.0543 6778.0 +117.05739 8001.0 +117.06997 20495.0 +118.06519 20951.0 +119.04944 18911.0 +119.06059 9053.0 +119.0857 23128.0 +120.04463 7579.0 +120.081 8457.0 +121.06487 56724.0 +122.06016 65198.0 +122.09673 13384.0 +123.04433 7289.0 +124.03934 5264.0 +124.07605 20748.0 +127.02138 23658.0 +128.06201 5671.0 +129.07021 5839.0 +131.0731 6698.0 +131.08559 5362.0 +132.08089 18560.0 +133.06488 10377.0 +133.10155 8105.0 +134.06033 147188.0 +134.09659 13221.0 +135.08049 8346.0 +136.03949 70010.0 +136.07568 371565.0 +136.11234 9112.0 +137.05997 23108.0 +138.05496 9422.0 +138.09154 20890.0 +144.08099 5145.0 +145.0649 6292.0 +146.06033 26112.0 +146.09634 7672.0 +147.04402 77322.0 +147.08089 12959.0 +148.0759 20412.0 +149.04733 5916.0 +149.06003 102646.0 +150.05499 6525.0 +150.09151 15556.0 +150.12804 6161.0 +152.07053 18217.0 +158.04488 6800.0 +160.07613 16467.0 +160.11201 5212.0 +161.0601 8950.0 +161.09631 9597.0 +162.0554 6952.0 +162.0914 19731.0 +163.06274 15231.0 +164.07106 350022.0 +164.10716 16374.0 +166.08664 512799.0 +166.12283 13211.0 +167.09418 26398.0 +173.50754 5344.0 +178.08673 16500.0 +178.12309 12987.0 +180.08443 5978.0 +180.10194 6844.0 +190.1227 6425.0 +192.10233 16067.0 +206.11787 6696.0 +212.11047 16431.0 +240.10542 8682.0 + +SCANNUMBER: 7016 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H26NO3ClS +INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N +INCHI: +SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Clethodim_2 +RETENTION_TIME: 7.277172 +PRECURSOR_MZ: 360.1401 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 68 +89.0422 98238.0 +91.05464 171745.0 +93.05774 38046.0 +93.07027 136004.0 +94.06543 101832.0 +95.04953 227900.0 +95.08585 40869.0 +96.04461 221541.0 +98.06032 529705.0 +103.05467 131256.0 +105.07019 127685.0 +106.06545 53082.0 +107.04936 136788.0 +107.08593 34588.0 +108.0446 65341.0 +108.08108 867554.0 +109.0651 107578.0 +110.06044 125419.0 +111.04435 54097.0 +111.06822 33474.0 +114.0916 70953.0 +117.07031 92684.0 +118.06553 57896.0 +119.04944 77592.0 +119.0857 101869.0 +120.081 44118.0 +121.06523 314215.0 +122.06016 283363.0 +122.09673 58647.0 +124.07605 110151.0 +127.02138 108658.0 +133.10155 43604.0 +134.06033 82368.0 +134.09659 80374.0 +135.08092 42793.0 +136.07613 1946515.0 +136.11234 44348.0 +137.05997 112159.0 +138.05539 37327.0 +138.09154 107538.0 +146.06033 140672.0 +146.09682 35123.0 +147.04449 448482.0 +147.06795 32058.0 +147.08089 54066.0 +148.0759 90038.0 +149.06003 660024.0 +150.09151 33706.0 +152.07103 119001.0 +161.0601 46725.0 +161.09631 40686.0 +162.09196 88271.0 +163.06331 31458.0 +164.07106 2144695.0 +164.10716 97593.0 +166.08664 3133889.0 +166.12283 98337.0 +167.09418 133413.0 +177.07883 31343.0 +178.12309 80524.0 +179.09425 38320.0 +180.10194 39682.0 +190.1227 42958.0 +192.10233 115116.0 +206.11787 45529.0 +208.13387 37258.0 +212.11047 103531.0 +240.10542 87328.0 + +SCANNUMBER: 1358 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C6H8N5O2ClS +INCHIKEY: PGOOBECODWQEAB-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(NN(=O)=O)NCc1cnc(s1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Clothianidin +RETENTION_TIME: 2.767634 +PRECURSOR_MZ: 250.0162 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 12 +113.01702 68898.0 +131.96729 1556136.0 +146.97801 24619.0 +168.04659 701063.0 +169.05435 2394222.0 +172.98125 33776.0 +174.9729 46060.0 +203.01552 30320.0 +204.02304 121736.0 +206.01546 199604.0 +220.01871 34828.0 +250.01668 782407.0 + +SCANNUMBER: 4651 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H13N4O2ClS +INCHIKEY: YXKMMRDKEKCERS-UHFFFAOYSA-N +INCHI: +SMILES: N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Cyazofamid +RETENTION_TIME: 6.824718 +PRECURSOR_MZ: 325.0526 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 14 +108.01175 7160721.0 +216.03249 215458.0 +217.0407 634975.0 +218.0482 106134.0 +225.11369 156877.0 +226.12143 91884.0 +233.06017 429313.0 +251.07034 448093.0 +251.10664 310661.0 +261.09036 1553497.0 +279.10236 522333.0 +325.052 1817226.0 +325.14325 121241.0 +325.23611 85648.0 + +SCANNUMBER: 2873 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H9N4OCl2F3S +INCHIKEY: FNELVJVBIYMIMC-UHFFFAOYSA-N +INCHI: +SMILES: N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Ethiprole +RETENTION_TIME: 5.828761 +PRECURSOR_MZ: 396.991 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 11 +212.94865 522963.0 +227.9595 466048.0 +240.95441 720208.0 +254.9706 13822754.0 +263.97287 158454.0 +271.93167 238242.0 +288.95517 162603.0 +288.96835 478467.0 +315.97946 548987.0 +323.93817 233169.0 +350.94952 1933706.0 + +SCANNUMBER: 3176 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H18O5S +INCHIKEY: IRCMYGHHKLLGHV-GFCCVEGCSA-N +INCHI: +SMILES: CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Ethofumesate +RETENTION_TIME: 6.01901 +PRECURSOR_MZ: 287.0957 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 10 +121.06523 2086509.0 +149.09618 158152.0 +161.0601 278315.0 +162.0676 51729.0 +163.07561 321436.0 +179.07047 102226.0 +241.05281 803837.0 +259.06424 3450423.0 +277.07498 105295.0 +287.09497 1000737.0 + +SCANNUMBER: 4022 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H17N3OS +INCHIKEY: LMVPQMGRYSRMIW-KRWDZBQOSA-N +INCHI: +SMILES: CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Fenamidone +RETENTION_TIME: 6.626915 +PRECURSOR_MZ: 312.1172 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 23 +92.0498 32114948.0 +103.05439 9639649.0 +104.04984 654872.0 +118.05279 339058.0 +120.081 4707760.0 +124.07605 564026.0 +133.06364 333596.0 +133.07642 2035568.0 +134.07159 10042268.0 +150.02492 4123380.0 +158.07153 1565433.0 +161.07108 557286.0 +165.04834 2679578.0 +170.09679 350930.0 +194.09637 1767185.0 +195.09152 465030.0 +206.08372 504328.0 +207.06779 429040.0 +211.12321 535099.0 +219.09235 850480.0 +221.0947 1138537.0 +236.11884 5452674.0 +237.04855 688489.0 + +SCANNUMBER: 3428 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H4N4OCl2F6S +INCHIKEY: ZOCSXAVNDGMNBV-UHFFFAOYSA-N +INCHI: +SMILES: N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Fipronil +RETENTION_TIME: 6.367518 +PRECURSOR_MZ: 436.9474 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 44 +85.96982 4313.0 +113.00444 3712.0 +113.98832 5133.0 +139.99144 7362.0 +212.94781 4882.0 +221.00912 225249.0 +227.95949 26131.0 +228.96689 57334.0 +229.97443 5477.0 +238.95135 20431.0 +239.95872 31698.0 +240.95441 5173.0 +246.00426 38514.0 +246.98785 4361.0 +249.00337 20177.0 +252.98164 49955.0 +253.96179 34002.0 +254.96948 369569.0 +255.97771 5120.0 +256.92007 8581.0 +257.96988 6310.0 +258.00436 15884.0 +262.96518 141114.0 +263.94986 4319.0 +264.95398 10810.0 +265.00839 13074.0 +266.97012 5374.0 +270.00439 13928.0 +270.92358 71148.0 +277.9621 52537.0 +280.97632 110429.0 +281.98138 13157.0 +284.00772 9139.0 +285.01489 32296.0 +287.96118 3855.0 +289.97687 181252.0 +305.97165 38958.0 +314.97189 30271.0 +315.97946 17897.0 +319.98468 18911.0 +332.98279 23894.0 +341.94772 7327.0 +350.94775 6206.0 +367.95102 6446.0 + +SCANNUMBER: 3663 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H13N3O2F4S +INCHIKEY: IANUJLZYFUDJIH-UHFFFAOYSA-N +INCHI: +SMILES: Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Flufenacet +RETENTION_TIME: 6.476889 +PRECURSOR_MZ: 364.0744 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 5 +124.05603 201655.0 +152.0509 5487354.0 +152.08713 528888.0 +194.09782 19271964.0 +364.07422 2107439.0 + +SCANNUMBER: 7986 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H21N2O2ClS +INCHIKEY: XGWIJUOSCAQSSV-XHDPSFHLSA-N +INCHI: +SMILES: CC1N(C(=O)SC1c1ccc(cc1)Cl)C(=NC1CCCCC1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Hexythiazox +RETENTION_TIME: 7.46046 +PRECURSOR_MZ: 353.1096 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 18 +115.0543 1419536.0 +116.06212 1728574.0 +117.05739 141175.0 +125.01533 77703.0 +132.08089 464129.0 +133.06488 142255.0 +133.08878 1059309.0 +140.04968 116606.0 +141.05769 118308.0 +143.06068 285902.0 +151.03107 3098662.0 +153.03435 252766.0 +159.06828 444319.0 +168.05769 6763262.0 +176.02615 779438.0 +194.03688 1165217.0 +210.01369 101590.0 +228.02509 203533.0 + +SCANNUMBER: 6090 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H14N2O2S +INCHIKEY: XIGAUIHYSDTJHW-UHFFFAOYSA-N +INCHI: +SMILES: O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Mefenacet +RETENTION_TIME: 7.143147 +PRECURSOR_MZ: 299.0857 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 10 +91.05441 4904942.0 +93.07003 396728.0 +95.04928 309109.0 +103.05439 240325.0 +105.05748 315163.0 +118.06553 748880.0 +120.081 20302168.0 +136.02161 2145909.0 +148.0759 2833957.0 +152.01669 272045.0 + +SCANNUMBER: 1880 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H13NO7S +INCHIKEY: KPUREKXXPHOJQT-UHFFFAOYSA-N +INCHI: +SMILES: O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Mesotrione +RETENTION_TIME: 4.438974 +PRECURSOR_MZ: 340.0492 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 21 +92.0498 20384.0 +94.02896 22521.0 +95.01298 42541.0 +104.01339 1414098.0 +107.0131 68271.0 +108.02079 22960.0 +111.04435 27776.0 +119.01284 29585.0 +122.02398 38301.0 +136.03949 15704.0 +154.97983 175640.0 +166.0137 179306.0 +170.00336 47194.0 +182.0032 34021.0 +214.06305 78325.0 +216.00862 81842.0 +227.99644 875193.0 +260.02258 25724.0 +275.03772 37760.0 +293.04776 19676.0 +294.05606 18376.0 + +SCANNUMBER: 2365 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H21N5OS +INCHIKEY: DDUIUBPJPOKOMV-UHFFFAOYSA-N +INCHI: +SMILES: COCCCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Methoprotryne +RETENTION_TIME: 4.953537 +PRECURSOR_MZ: 272.1545 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 15 +91.03273 1224280.0 +103.03277 469421.0 +108.05575 1098439.0 +116.0279 2387399.0 +125.0825 7238442.0 +150.07768 1073510.0 +152.09319 544524.0 +156.03424 386143.0 +156.05936 523005.0 +158.04967 579874.0 +170.04977 30639952.0 +198.08067 12326767.0 +212.09639 2176296.0 +230.10741 452827.0 +240.1284 1276547.0 + +SCANNUMBER: 1932 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C8H14N4OS +INCHIKEY: FOXFZRUHNHCZPX-UHFFFAOYSA-N +INCHI: +SMILES: CSc1nnc(c(=O)n1N)C(C)(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Metribuzin +RETENTION_TIME: 4.458099 +PRECURSOR_MZ: 215.0965 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 62 +85.08886 22454.0 +87.00137 169483.0 +88.00926 84542.0 +89.01718 426359.0 +95.06072 92527.0 +96.04461 50118.0 +97.06514 96987.0 +98.05901 20223.0 +99.09205 39234.0 +104.02791 100681.0 +108.06841 101836.0 +109.07641 56085.0 +110.06014 53533.0 +110.08431 26239.0 +114.03733 55997.0 +114.99636 118244.0 +115.0202 36933.0 +116.01549 91102.0 +117.01186 22228.0 +123.05569 75674.0 +123.07951 19671.0 +124.06344 40346.0 +124.08718 18832.0 +125.07124 54613.0 +125.0825 115086.0 +126.10277 28501.0 +129.03598 19818.0 +130.03105 252134.0 +131.0276 22354.0 +131.03888 1631897.0 +139.03265 27241.0 +139.09824 52072.0 +140.04034 101100.0 +141.03566 33429.0 +141.04825 19469.0 +143.06389 91872.0 +144.03552 36694.0 +145.05458 227341.0 +147.91982 56049.0 +147.93188 52360.0 +147.93575 42677.0 +147.94106 55028.0 +153.07755 94895.0 +154.04378 27710.0 +155.05132 25496.0 +155.06427 49916.0 +156.05936 708006.0 +157.04344 120558.0 +157.05453 30768.0 +168.02261 18988.0 +170.07477 29338.0 +171.05882 968992.0 +171.07022 30976.0 +171.08282 34546.0 +172.07808 172693.0 +173.50877 74710.0 +182.03879 33707.0 +183.04619 29308.0 +184.05394 333698.0 +186.08231 47791.0 +187.10153 1851092.0 +215.09644 112225.0 + +SCANNUMBER: 2407 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H19N5S +INCHIKEY: AAEVYOVXGOFMJO-UHFFFAOYSA-N +INCHI: +SMILES: CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Prometryne +RETENTION_TIME: 4.990861 +PRECURSOR_MZ: 242.1439 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 15 +85.05116 4457818.0 +91.03273 8009682.0 +96.05572 6069758.0 +102.03746 367626.0 +110.04619 4165152.0 +110.0716 444450.0 +113.0825 1093208.0 +116.0279 11189147.0 +138.07761 4951850.0 +144.05917 3781341.0 +158.04646 408855.0 +158.04967 34215304.0 +173.50693 425480.0 +186.08095 16656961.0 +200.09659 2036050.0 + +SCANNUMBER: 8415 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H25N2OClS +INCHIKEY: DWFZBUWUXWZWKD-UHFFFAOYSA-N +INCHI: +SMILES: O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Pyridaben +RETENTION_TIME: 7.556859 +PRECURSOR_MZ: 365.1459 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 3 +147.11726 1746679.0 +309.0834 39061400.0 +365.14478 6893662.0 + +SCANNUMBER: 1608 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C8H15N5S +INCHIKEY: MGLWZSOBALDPEK-UHFFFAOYSA-N +INCHI: +SMILES: CCN=c1nc(SC)[nH]c(=NCC)[nH]1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Simetryn +RETENTION_TIME: 3.75983 +PRECURSOR_MZ: 214.1124 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 12 +91.03273 299056.0 +96.05597 10435853.0 +102.03746 159989.0 +113.0825 349517.0 +116.0279 6039216.0 +124.08718 4340512.0 +138.07761 424357.0 +144.05917 2698291.0 +158.04967 123923.0 +166.10905 576911.0 +186.08095 411980.0 +214.11266 506708.0 + +SCANNUMBER: 2110 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H10N4O3Cl2F2S +INCHIKEY: OORLZFUTLGXMEF-UHFFFAOYSA-N +INCHI: +SMILES: Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Sulfentrazone +RETENTION_TIME: 4.825635 +PRECURSOR_MZ: 386.99 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 48 +92.03084 36986.0 +109.9793 24541.0 +111.99506 13105.0 +127.99009 18850.0 +136.99023 73690.0 +139.00583 127950.0 +145.95616 142592.0 +146.00066 61013.0 +146.96414 17631.0 +149.04001 58665.0 +155.00107 516575.0 +157.95639 179021.0 +163.96677 638082.0 +172.96719 294246.0 +173.50693 15383.0 +173.95125 25670.0 +173.97466 222766.0 +175.96661 26415.0 +178.01723 464585.0 +180.03255 13838.0 +182.01176 108423.0 +186.98276 774653.0 +190.97755 43534.0 +198.94617 336099.0 +200.96233 30494.0 +212.00275 22753.0 +213.9933 128858.0 +218.9523 26640.0 +221.02235 12118.0 +222.03113 12834.0 +223.03876 132014.0 +226.96516 14865.0 +232.00861 308335.0 +245.96388 122236.0 +246.97118 31675.0 +256.99966 41655.0 +258.00772 138182.0 +271.01935 68960.0 +272.02798 110904.0 +273.035 1123625.0 +274.04276 16257.0 +279.98544 298347.0 +286.99054 64325.0 +287.99789 19349.0 +289.03033 15241.0 +306.99692 72556.0 +308.00412 68794.0 +336.99271 19232.0 + +SCANNUMBER: 2407 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H19N5S +INCHIKEY: IROINLKCQGIITA-UHFFFAOYSA-N +INCHI: +SMILES: CCN=c1nc([nH]c(n1)SC)NC(C)(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Terbutryn +RETENTION_TIME: 4.990861 +PRECURSOR_MZ: 242.1439 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 15 +85.05116 4457818.0 +91.03273 8009682.0 +96.05572 6069758.0 +102.03746 367626.0 +110.04619 4165152.0 +110.0716 444450.0 +113.0825 1093208.0 +116.0279 11189147.0 +138.07761 4951850.0 +144.05917 3781341.0 +158.04646 408855.0 +158.04967 34215304.0 +173.50693 425480.0 +186.08095 16656961.0 +200.09659 2036050.0 + +SCANNUMBER: 1232 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H7N3S +INCHIKEY: WJCNZQLZVWNLKY-UHFFFAOYSA-N +INCHI: +SMILES: c1scc(n1)c1nc2c([nH]1)cccc2 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Thiabendazole +RETENTION_TIME: 2.44406 +PRECURSOR_MZ: 202.0437 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 7 +92.0498 482307.0 +131.06062 3699935.0 +143.06068 408061.0 +158.07153 301732.0 +170.07179 139529.0 +175.03255 9873992.0 +202.04396 3731232.0 + +SCANNUMBER: 1685 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H9N4ClS +INCHIKEY: HOKKPVIRMVDYPB-UHFFFAOYSA-N +INCHI: +SMILES: N#CN=C1SCCN1Cc1ccc(nc1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Thiacloprid +RETENTION_TIME: 4.159843 +PRECURSOR_MZ: 253.0315 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 6 +90.03403 1177314.0 +91.04182 256154.0 +98.99973 1052050.0 +108.0446 146293.0 +126.01085 11655971.0 +144.02113 633179.0 + +SCANNUMBER: 1108 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C8H10N5O3ClS +INCHIKEY: NWWZPOKUUAIXIW-UHFFFAOYSA-N +INCHI: +SMILES: CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Thiamethoxam +RETENTION_TIME: 2.35524 +PRECURSOR_MZ: 292.0273 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 10 +131.96729 856494.0 +174.9729 61417.0 +180.04681 65222.0 +181.0547 129376.0 +210.05699 499700.0 +211.06477 3262623.0 +245.02655 33196.0 +246.0343 359117.0 +248.02554 112237.0 +292.02722 584625.0 + +SCANNUMBER: 2638 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H7N3S +INCHIKEY: DQJCHOQLCLEDLL-UHFFFAOYSA-N +INCHI: +SMILES: Cc1cccc2c1n1cnnc1s2 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Tricyclazole +RETENTION_TIME: 5.514598 +PRECURSOR_MZ: 190.0439 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 10 +92.0498 1103195.0 +109.01101 3220386.0 +119.06059 619856.0 +127.02138 192273.0 +129.04501 178061.0 +130.04021 316945.0 +136.02161 16492967.0 +137.01691 212259.0 +163.03258 14491751.0 +190.04391 4390148.0 + +SCANNUMBER: 2801 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H12N2OCl2 +INCHIKEY: NHOWDZOIZKMVAI-KRWDZBQOSA-N +INCHI: +SMILES: Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Fenarimol +RETENTION_TIME: 6.876775 +PRECURSOR_MZ: 331.0412 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 60 +129.01041 62692.0 +138.99483 4713270.0 +139.00581 348352.0 +140.02657 87193.0 +149.01559 101793.0 +156.06877 160067.0 +157.07619 145321.0 +160.97346 447898.0 +161.97681 363570.0 +164.0265 120667.0 +165.07053 109460.0 +178.07843 118150.0 +183.0555 74353.0 +184.06332 56066.0 +185.07138 63091.0 +189.07033 2498508.0 +192.02161 92048.0 +192.04518 47251.0 +199.0313 150848.0 +200.03886 96007.0 +203.07297 92058.0 +204.08092 678200.0 +205.06487 253030.0 +205.08929 197254.0 +206.07339 64967.0 +212.03918 81877.0 +216.08105 187436.0 +217.06558 157687.0 +219.0323 135275.0 +220.0406 48463.0 +223.03162 1274143.0 +224.03886 340107.0 +225.04663 54849.0 +231.0923 53552.0 +232.07594 380360.0 +232.09967 52199.0 +232.99239 244669.0 +233.08405 997290.0 +235.00783 124586.0 +238.04195 729158.0 +240.05751 690775.0 +241.04176 517674.0 +241.06586 115853.0 +242.08463 143951.0 +243.09258 198185.0 +250.04214 378960.0 +251.0031 434485.0 +251.02657 76166.0 +251.05006 585923.0 +252.03401 1565574.0 +259.00827 2379846.0 +259.08661 47950.0 +266.03717 318342.0 +267.04504 216878.0 +267.06848 215642.0 +268.05276 3869425.0 +276.03445 91579.0 +277.0527 143152.0 +278.06161 515869.0 +279.06857 114232.0 + +SCANNUMBER: 3202 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H17N4Cl +INCHIKEY: RQDJADAKIFFEKQ-IBGZPJMESA-N +INCHI: +SMILES: N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Fenbuconazole +RETENTION_TIME: 7.045859 +PRECURSOR_MZ: 337.1223 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 9 +89.03882 491858.0 +91.05441 1708709.0 +103.05439 763259.0 +125.01532 31583906.0 +128.062 614101.0 +129.07021 1018109.0 +139.0309 716816.0 +155.06064 335216.0 +163.0309 736285.0 + +SCANNUMBER: 3422 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H8N5OCl2F +INCHIKEY: IJJVMEJXYNJXOJ-UHFFFAOYSA-N +INCHI: +SMILES: Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Fluquinconazole +RETENTION_TIME: 7.093534 +PRECURSOR_MZ: 376.0173 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 22 +108.02471 848273.0 +123.99523 983397.0 +126.03514 85852.0 +158.97679 294325.0 +163.03033 1264696.0 +181.04097 120423.0 +195.05714 105799.0 +243.01224 134077.0 +244.01985 783328.0 +251.97818 94741.0 +272.01474 3792436.0 +278.98978 1325774.0 +279.97287 100928.0 +287.02576 171499.0 +306.98392 7738432.0 +313.02911 148350.0 +314.03632 96754.0 +324.99539 291864.0 +331.97888 91552.0 +339.01056 449848.0 +349.00613 731296.0 +349.98984 271485.0 + +SCANNUMBER: 1408 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H13N3OF2 +INCHIKEY: JWUCHKBSVLQQCO-INIZCTEOSA-N +INCHI: +SMILES: Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Flutriafol +RETENTION_TIME: 5.240544 +PRECURSOR_MZ: 302.1111 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 11 +109.04492 5549990.0 +113.03991 603136.0 +123.02199 197823.0 +123.02419 14667272.0 +123.03517 2231147.0 +137.03973 187845.0 +165.06996 216662.0 +194.05283 196543.0 +195.06081 577107.0 +214.05884 311976.0 +215.0668 353163.0 + +SCANNUMBER: 1202 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H8N2O +INCHIKEY: UYJUZNLFJAWNEZ-UHFFFAOYSA-N +INCHI: +SMILES: c1coc(c1)c1nc2c([nH]1)cccc2 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Fuberidazole +RETENTION_TIME: 2.456748 +PRECURSOR_MZ: 185.0715 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 15 +92.0498 2714348.0 +103.05439 924742.0 +118.05279 1356359.0 +119.06059 1561269.0 +128.04956 416024.0 +129.04501 934098.0 +129.05762 1711080.0 +130.06528 5627980.0 +131.06062 2006719.0 +142.05298 1703655.0 +143.06068 769483.0 +155.06064 2222038.0 +156.06877 35950644.0 +157.07619 39653584.0 +185.0714 6790632.0 + +SCANNUMBER: 1619 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H18N3OCl +INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N +INCHI: +SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Cyproconazole_1 +RETENTION_TIME: 6.138374 +PRECURSOR_MZ: 292.122 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 4 +89.03882 111896.0 +125.01532 6537308.0 +138.99483 329090.0 +139.00581 166501.0 + +SCANNUMBER: 1786 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H18N3OCl +INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N +INCHI: +SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Cyproconazole_2 +RETENTION_TIME: 6.36811 +PRECURSOR_MZ: 292.1225 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 4 +89.03882 144933.0 +125.01532 8553550.0 +138.99483 403028.0 +139.00581 198856.0 + +SCANNUMBER: 2657 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H19N3OCl2 +INCHIKEY: URDNHJIVMYZFRT-UHFFFAOYSA-N +INCHI: +SMILES: Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Diclobutrazol +RETENTION_TIME: 6.830443 +PRECURSOR_MZ: 328.0983 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 11 +122.99965 485826.0 +125.01532 529574.0 +137.01562 496542.0 +158.97626 45675696.0 +164.03891 599051.0 +172.9556 1689517.0 +172.99223 1044544.0 +174.97104 486149.0 +186.97108 498843.0 +190.96622 746907.0 +199.00793 579087.0 + +SCANNUMBER: 4342 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H17N3O3Cl2 +INCHIKEY: BQYJATMQXGBDHF-UHFFFAOYSA-N +INCHI: +SMILES: CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Difenoconazole +RETENTION_TIME: 7.351549 +PRECURSOR_MZ: 406.0727 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 13 +129.07021 341601.0 +139.00626 338485.0 +141.01048 334473.0 +152.06247 924840.0 +153.07042 500230.0 +181.06517 598188.0 +187.03149 1315167.0 +188.03915 3752594.0 +215.02702 454036.0 +216.03418 363614.0 +223.00838 2665156.0 +251.0031 32513990.0 +264.98291 3756956.0 + +SCANNUMBER: 3119 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H17N3OCl2 +INCHIKEY: FBOUIAKEJMZPQG-CQSZACIVSA-N +INCHI: +SMILES: Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Diniconazole +RETENTION_TIME: 6.999194 +PRECURSOR_MZ: 326.0832 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 52 +87.0807 115189.0 +110.0716 52760.0 +123.00002 65949.0 +136.00755 116731.0 +137.01562 125799.0 +141.07028 87788.0 +143.08594 53581.0 +145.0649 52799.0 +148.08749 54447.0 +150.02344 61653.0 +153.07042 57255.0 +154.07816 75541.0 +158.97679 4013011.0 +162.0233 223821.0 +164.03891 43958.0 +165.01022 141964.0 +166.0183 79777.0 +169.10155 324107.0 +170.97658 348553.0 +172.95621 929271.0 +172.96719 160833.0 +172.99223 196389.0 +175.0313 83110.0 +176.03931 389366.0 +179.02609 125863.0 +180.03384 98155.0 +182.07175 55824.0 +182.97643 126111.0 +184.99236 46623.0 +185.98766 43685.0 +189.0215 81465.0 +189.04662 463062.0 +190.02985 105876.0 +191.02502 124599.0 +193.04185 237565.0 +196.99208 133380.0 +203.03725 47288.0 +203.06287 40626.0 +204.07076 337511.0 +205.01678 42726.0 +207.0574 131489.0 +209.9998 62865.0 +216.03247 187324.0 +217.0407 287524.0 +224.01547 69804.0 +230.04839 54464.0 +234.04297 67828.0 +240.0096 86885.0 +252.00932 126391.0 +264.0097 43206.0 +270.01987 48934.0 +278.02554 102202.0 + +SCANNUMBER: 3124 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H13N3OClF +INCHIKEY: ZMYFCFLJBGAQRS-IAGOWNOFSA-N +INCHI: +SMILES: Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Epoxiconazole +RETENTION_TIME: 6.999194 +PRECURSOR_MZ: 330.0806 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 12 +91.05464 783917.0 +101.03878 454726.0 +113.01572 623551.0 +113.04023 604178.0 +119.04978 1591248.0 +121.04307 362239.0 +121.04521 27069946.0 +123.02455 5942544.0 +123.03517 2030362.0 +129.04501 7068444.0 +138.99483 468356.0 +141.01048 1219612.0 + +SCANNUMBER: 2581 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H15N3O2Cl2 +INCHIKEY: DWRKFAJEBUWTQM-UHFFFAOYSA-N +INCHI: +SMILES: CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Etaconazole +RETENTION_TIME: 6.802904 +PRECURSOR_MZ: 328.0626 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 10 +122.99965 480348.0 +125.01532 599928.0 +137.01562 455760.0 +158.97626 39434140.0 +164.03891 610435.0 +172.9556 1469728.0 +172.99223 970218.0 +174.97166 597883.0 +190.96622 527039.0 +199.00793 567443.0 + +SCANNUMBER: 1043 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H19N3O +INCHIKEY: BBXXLROWFHWFQY-UHFFFAOYSA-N +INCHI: +SMILES: CCCCc1c(O)nc(=NCC)[nH]c1C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Ethirimol +RETENTION_TIME: 2.246086 +PRECURSOR_MZ: 210.1608 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 32 +93.07027 325229.0 +95.06072 869968.0 +95.08585 891568.0 +96.0446 781962.0 +97.03999 1008744.0 +98.06031 16588468.0 +105.07019 215544.0 +107.07314 1858556.0 +109.0761 345145.0 +110.06044 242964.0 +110.0716 341679.0 +110.09671 170712.0 +111.07922 353713.0 +112.11221 261603.0 +114.06642 269861.0 +120.081 391118.0 +122.07138 761007.0 +122.08405 230087.0 +122.09672 693029.0 +123.05569 456004.0 +124.06344 347297.0 +138.06627 3057256.0 +139.07446 2046408.0 +140.10709 14705233.0 +150.10286 1256237.0 +152.08211 570565.0 +165.10242 2897067.0 +166.09755 407251.0 +167.10577 1091732.0 +182.12912 2661313.0 +193.13402 1554662.0 +210.15997 2414378.0 + +SCANNUMBER: 2543 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H17N3OCl2 +INCHIKEY: STMIIPIFODONDC-AWEZNQCLSA-N +INCHI: +SMILES: CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Hexaconazole +RETENTION_TIME: 6.793731 +PRECURSOR_MZ: 314.0833 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 16 +115.05463 149487.0 +123.00002 104704.0 +125.0157 1580755.0 +129.01041 156034.0 +136.00755 162737.0 +139.00626 458884.0 +146.97656 554008.0 +149.01559 424582.0 +150.02344 1003022.0 +153.01047 351412.0 +158.97679 7629371.0 +170.97658 545468.0 +172.99223 112377.0 +174.97166 740773.0 +184.99236 690533.0 +188.98734 151249.0 + +SCANNUMBER: 3476 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H24N3OCl +INCHIKEY: QTYCMDBMOLSEAM-UHFFFAOYSA-N +INCHI: +SMILES: CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Ipconazole +RETENTION_TIME: 7.112235 +PRECURSOR_MZ: 334.1694 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 18 +89.03882 79221.0 +95.08585 152078.0 +109.10148 351087.0 +115.05463 110112.0 +116.06245 125067.0 +125.01532 7756546.0 +128.06239 168573.0 +130.078 83461.0 +139.03134 219182.0 +142.07797 176298.0 +149.01559 120448.0 +151.03107 544953.0 +155.06064 99629.0 +156.09335 164234.0 +163.0309 672001.0 +165.04663 173374.0 +177.04655 269267.0 +191.06258 291856.0 + +SCANNUMBER: 3161 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H22N3OCl +INCHIKEY: XWPZUHJBOLQNMN-UHFFFAOYSA-N +INCHI: +SMILES: OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Metconazole +RETENTION_TIME: 7.017605 +PRECURSOR_MZ: 320.1538 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 13 +95.08585 468079.0 +107.08563 155599.0 +125.01532 7873925.0 +128.06239 109318.0 +139.0309 414801.0 +141.07028 83342.0 +142.07797 413140.0 +151.03107 437268.0 +156.09335 90865.0 +163.0309 398692.0 +165.04663 82686.0 +177.04655 645875.0 +191.06258 194319.0 + +SCANNUMBER: 1883 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H12N2OClF +INCHIKEY: SAPGTCDSBGMXCD-KRWDZBQOSA-N +INCHI: +SMILES: Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Nuarimol +RETENTION_TIME: 6.452959 +PRECURSOR_MZ: 315.0705 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 59 +113.03991 15277.0 +123.02419 689099.0 +123.03554 68936.0 +128.04956 14564.0 +129.01041 14843.0 +133.0451 22041.0 +138.99483 1332636.0 +139.00581 94456.0 +140.02657 19300.0 +146.06032 14189.0 +148.05606 39683.0 +149.01559 14981.0 +155.06064 19858.0 +156.06824 55221.0 +157.07619 36997.0 +164.0265 18608.0 +175.06673 21221.0 +176.05058 19072.0 +177.06996 49682.0 +183.0555 30209.0 +183.06081 88118.0 +184.06332 19768.0 +184.06868 59202.0 +196.06854 97299.0 +197.07671 61139.0 +203.0621 35166.0 +204.06998 19803.0 +204.08092 49291.0 +205.06487 29754.0 +207.06059 882384.0 +208.0686 634275.0 +209.07669 25592.0 +217.0218 165488.0 +219.03754 41019.0 +222.07198 384808.0 +223.03162 30017.0 +223.0799 43854.0 +224.08748 416242.0 +225.07111 247098.0 +225.09467 22048.0 +231.03761 14704.0 +232.07594 99246.0 +234.07179 197210.0 +235.032 192527.0 +235.05521 28642.0 +235.07939 264307.0 +236.06332 486776.0 +242.08463 14147.0 +243.03766 1030291.0 +250.06654 105369.0 +251.07462 143926.0 +251.0981 73184.0 +252.08234 1413294.0 +260.06421 35847.0 +261.08243 111553.0 +262.0907 121243.0 +263.09796 32958.0 +269.04013 16405.0 +270.04846 16960.0 + +SCANNUMBER: 1764 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H20N3OCl +INCHIKEY: RMOGWMIKYWRTKW-UONOGXRCSA-N +INCHI: +SMILES: OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Paclobutrazol +RETENTION_TIME: 6.358851 +PRECURSOR_MZ: 294.1362 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 22 +87.0807 394679.0 +89.03882 144548.0 +91.05441 100589.0 +95.04928 72012.0 +102.04659 60868.0 +103.05439 512214.0 +113.0154 191248.0 +115.0543 61507.0 +116.06211 61856.0 +125.01532 6037114.0 +126.01882 85997.0 +127.01254 4019573.0 +129.07021 226797.0 +130.078 602958.0 +137.01562 331896.0 +139.0309 780894.0 +140.99162 137268.0 +141.00285 65567.0 +141.01048 108664.0 +151.03107 202825.0 +165.04663 986782.0 +173.50876 86407.0 + +SCANNUMBER: 2459 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H15N3Cl2 +INCHIKEY: WKBPZYKAUNRMKP-JTQLQIEISA-N +INCHI: +SMILES: CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Penconazole +RETENTION_TIME: 6.747501 +PRECURSOR_MZ: 284.0724 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 5 +102.04659 746383.0 +122.99965 1405085.0 +137.01562 2859486.0 +158.97626 62049868.0 +172.99223 3885430.0 + +SCANNUMBER: 3131 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H17N3O2Cl2 +INCHIKEY: STJLVHWMYQXCPB-UHFFFAOYSA-N +INCHI: +SMILES: CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Propiconazole +RETENTION_TIME: 6.999194 +PRECURSOR_MZ: 342.0777 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 5 +122.99965 303053.0 +158.97626 24240670.0 +172.9556 1323126.0 +186.97108 391981.0 +190.96622 431621.0 + +SCANNUMBER: 2993 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H22N3OCl +INCHIKEY: PXMNMQRDXWABCY-INIZCTEOSA-N +INCHI: +SMILES: Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Tebuconazole +RETENTION_TIME: 6.933391 +PRECURSOR_MZ: 308.1532 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 15 +89.03882 78455.0 +103.05439 150981.0 +115.0543 806550.0 +116.06211 1104744.0 +125.01532 7312966.0 +129.07021 192428.0 +130.078 394675.0 +133.06488 89665.0 +137.01562 81241.0 +139.0309 552019.0 +143.06068 143813.0 +144.09352 109186.0 +151.03107 2225088.0 +165.04663 474739.0 +179.0621 93619.0 + +SCANNUMBER: 1845 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H11N3OCl2F4 +INCHIKEY: LQDARGUHUSPFNL-QMMMGPOBSA-N +INCHI: +SMILES: Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Tetraconazole +RETENTION_TIME: 6.434036 +PRECURSOR_MZ: 372.0302 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 6 +115.05463 210733.0 +149.01559 493803.0 +150.02344 1143618.0 +158.97679 15780315.0 +176.96693 301907.0 +184.99236 249943.0 + +SCANNUMBER: 2640 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H15N3OClF3 +INCHIKEY: HSMVPDGQOIQYSR-UHFFFAOYSA-N +INCHI: +SMILES: CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Triflumizole +RETENTION_TIME: 6.821252 +PRECURSOR_MZ: 346.094 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 2 +278.05542 29552484.0 +346.09351 955540.0 + +SCANNUMBER: 2549 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H20N3OCl +INCHIKEY: PPDBOQMNKNNODG-QGZVFWFLSA-N +INCHI: +SMILES: OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Triticonazole +RETENTION_TIME: 6.793731 +PRECURSOR_MZ: 318.1369 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 59 +89.03882 57349.0 +91.05464 43853.0 +95.04953 68354.0 +95.08585 78735.0 +105.04505 52373.0 +105.07019 44975.0 +109.06509 75668.0 +109.10148 51915.0 +113.01572 53023.0 +115.05463 68376.0 +123.0806 45319.0 +124.08866 67815.0 +125.0157 4347652.0 +127.01254 310325.0 +128.06239 303332.0 +130.078 46406.0 +138.99483 44710.0 +139.03134 105057.0 +141.0033 76537.0 +141.01048 71845.0 +141.07028 162099.0 +142.07797 64263.0 +145.0649 84426.0 +149.01559 164192.0 +150.97079 108504.0 +151.01263 78052.0 +151.03107 81877.0 +152.0202 168874.0 +152.06247 59642.0 +153.06992 138585.0 +154.07816 168480.0 +155.00728 52088.0 +155.06064 174636.0 +155.07307 63253.0 +155.08603 105852.0 +156.09389 497246.0 +160.97346 52002.0 +161.97681 59631.0 +162.0233 93274.0 +162.97058 1449389.0 +163.0309 743940.0 +165.04663 51233.0 +165.06996 567265.0 +166.07343 191274.0 +167.0768 126513.0 +167.08606 45824.0 +174.97041 93433.0 +175.0313 553302.0 +176.03931 76155.0 +177.04655 73758.0 +178.96568 128779.0 +181.10179 157033.0 +185.07611 76498.0 +188.98663 142622.0 +189.04662 686868.0 +189.05568 66741.0 +190.04179 48399.0 +191.06258 581232.0 +196.12456 74697.0 + +SCANNUMBER: 3229 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C43H69NO10 +INCHIKEY: KWVYSEWJJXXTEZ-GDMNSMANSA-N +INCHI: +SMILES: CCOC1C(OC)C(OC2CC3C(C2)C(=CC2C3C=C3C2CC(=O)OC(CC)CCCC(C(C3=O)C)OC2CCC(C(O2)C)N(C)C)C)OC(C1OC)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Spinetoram L +RETENTION_TIME: 6.970665 +PRECURSOR_MZ: 760.5021 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 21 +85.06505 76410.0 +87.04429 159491.0 +95.04928 101292.0 +97.06514 990457.0 +98.09655 3217928.0 +99.04415 293676.0 +99.08067 604833.0 +101.06004 88798.0 +111.04435 94328.0 +115.0755 369305.0 +124.11241 164399.0 +125.05997 306356.0 +127.07556 185334.0 +142.12299 6861919.0 +157.08623 113064.0 +160.13321 150610.0 +169.10155 133452.0 +173.50752 93996.0 +183.11732 117521.0 +211.11166 121662.0 +213.09132 89441.0 + +SCANNUMBER: 3373 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C49H75NO13 +INCHIKEY: GCKZANITAMOIAR-XWVCPFKXSA-N +INCHI: +SMILES: CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Emamectin benzoate +RETENTION_TIME: 6.999389 +PRECURSOR_MZ: 886.5328 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 11 +95.04928 292923.0 +98.06031 268499.0 +108.08107 688810.0 +109.10148 229513.0 +114.0916 233366.0 +119.08569 201386.0 +123.11689 375128.0 +126.09174 1876739.0 +140.10709 213152.0 +158.11794 18414448.0 +173.50876 230972.0 + +SCANNUMBER: 1283 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C20H33NO +INCHIKEY: RYAUSSKQMZRMAI-ALOPSCKCSA-N +INCHI: +SMILES: CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Fenpropimorph +RETENTION_TIME: 4.613603 +PRECURSOR_MZ: 304.2642 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 14 +91.05441 1025363.0 +98.09655 5764430.0 +102.09142 427096.0 +105.0699 3838997.0 +107.08563 608609.0 +116.10709 2962134.0 +117.06997 1187727.0 +119.08569 5923314.0 +130.1226 4460902.0 +132.09351 5501752.0 +145.10147 350602.0 +147.11678 29169826.0 +161.13254 881881.0 +304.26379 2555976.0 + +SCANNUMBER: 4501 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C21H24O4Cl2 +INCHIKEY: DTDSAWVUFPGDMX-UHFFFAOYSA-N +INCHI: +SMILES: CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Spirodiclofen +RETENTION_TIME: 7.279784 +PRECURSOR_MZ: 411.1127 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 3 +313.03357 548684.0 +313.03952 12618725.0 +411.11246 2380661.0 + +SCANNUMBER: 2899 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C41H65NO10 +INCHIKEY: SRJQTHAZUNRMPR-SFGMUSMWSA-N +INCHI: +SMILES: CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=CC1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Spinosad +RETENTION_TIME: 6.884336 +PRECURSOR_MZ: 732.4695 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 24 +85.06505 290872.0 +95.08585 281431.0 +97.06514 4107321.0 +98.09655 11811636.0 +99.04415 1980639.0 +99.08067 1702591.0 +101.05976 1777858.0 +113.05991 355791.0 +115.0755 428942.0 +124.11241 549097.0 +125.05997 1372437.0 +129.09106 504378.0 +142.12299 24420248.0 +145.08598 799808.0 +155.08551 1085827.0 +157.08623 650576.0 +160.13321 457492.0 +169.10155 538427.0 +173.50937 310025.0 +183.08075 246373.0 +197.09599 753984.0 +199.07574 416158.0 +201.0916 354498.0 +225.09103 339682.0 + +SCANNUMBER: 1978 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C21H27NO5 +INCHIKEY: CLSVJBIHYWPGQY-UHFFFAOYSA-N +INCHI: +SMILES: CCOC(=O)OC1=C(C(=NC21CCC(CC2)OC)O)c1cc(C)ccc1C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Spirotetramat +RETENTION_TIME: 6.637813 +PRECURSOR_MZ: 374.1972 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 25 +117.07031 3145654.0 +119.08569 1788706.0 +131.08598 559926.0 +143.08594 1443391.0 +145.06535 755443.0 +145.10147 3741174.0 +147.08087 660014.0 +155.08603 1939864.0 +157.10155 488130.0 +160.11253 518572.0 +169.10155 615151.0 +173.06003 2045691.0 +173.09608 1047769.0 +182.10933 614118.0 +183.11732 922964.0 +188.10699 1101991.0 +192.09375 469162.0 +197.13313 1231311.0 +207.11739 667038.0 +216.10236 45921764.0 +225.12729 615992.0 +244.13345 5845476.0 +253.12317 483222.0 +270.14972 5260680.0 +302.17508 467268.0 + +SCANNUMBER: 2785 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C42H69NO10 +INCHIKEY: GOENIMGKWNZVDA-RWGFPKGXSA-N +INCHI: +SMILES: CCOC1C(OC)C(OC2CC3C(C2)C2C=C4C(C2CC3)CC(=O)OC(CC)CCCC(C(C4=O)C)OC2CCC(C(O2)C)N(C)C)OC(C1OC)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Spinetoram J +RETENTION_TIME: 6.875065 +PRECURSOR_MZ: 748.4996 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 19 +87.04429 367892.0 +95.04928 288081.0 +97.06488 2777411.0 +98.09655 8992013.0 +99.04415 801171.0 +99.08067 1598443.0 +111.04435 203657.0 +115.0755 975367.0 +124.11241 446241.0 +125.05997 894301.0 +127.07556 507677.0 +142.12299 18851726.0 +157.08623 430463.0 +157.10155 1058798.0 +160.13321 524113.0 +171.11707 230127.0 +199.11194 246050.0 +203.10715 581698.0 +217.12222 236328.0 + +SCANNUMBER: 1646 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C25H24N4F6 +INCHIKEY: IQVNEKKDSLOHHK-UHFFFAOYSA-N +INCHI: +SMILES: CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Hydramethylnon +RETENTION_TIME: 6.67979 +PRECURSOR_MZ: 495.1986 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 48 +86.09703 592073.0 +97.07668 1102254.0 +102.04713 162761.0 +109.07671 152336.0 +111.09241 210434.0 +112.08799 1438576.0 +112.1001 1334338.0 +113.10799 1043525.0 +126.10352 2018271.0 +127.11132 687935.0 +128.1188 2868988.0 +151.03604 3123530.0 +153.11414 318101.0 +159.04243 1900688.0 +163.12367 266550.0 +169.04726 264978.0 +171.04259 9972201.0 +178.04718 949330.0 +183.04219 978938.0 +196.0376 218268.0 +198.05374 693364.0 +209.05803 231723.0 +213.06461 1076938.0 +214.04874 274804.0 +218.05339 138241.0 +223.04858 173264.0 +225.06474 1428863.0 +238.05968 4320120.0 +239.08025 155000.0 +247.08057 319312.0 +253.14586 318558.0 +255.08643 272181.0 +267.08603 1563035.0 +270.13541 250539.0 +281.12677 392614.0 +295.14307 440522.0 +298.08517 500719.0 +298.15424 170519.0 +299.09323 317366.0 +307.14276 192450.0 +323.14941 13337730.0 +328.07541 186287.0 +334.15344 701456.0 +348.08228 404641.0 +353.0658 262110.0 +366.07346 193709.0 +368.08932 5815862.0 +495.20059 2433116.0 + +SCANNUMBER: 742 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H16N2O2 +INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Aminocarb_1 +RETENTION_TIME: 0.8035756 +PRECURSOR_MZ: 209.129 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 5 +120.05733 176701.0 +122.06016 1917070.0 +136.07611 928093.0 +137.08363 8823033.0 +152.10725 186336.0 + +SCANNUMBER: 1198 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H16N2O2 +INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Aminocarb_2 +RETENTION_TIME: 1.13997 +PRECURSOR_MZ: 209.129 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 5 +120.05733 247123.0 +122.06016 2666029.0 +136.07611 1253139.0 +137.08363 12201258.0 +152.10725 242082.0 + +SCANNUMBER: 687 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H20N2O2 +INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N +INCHI: +SMILES: CCCOC(=NCCCN(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Propamocarb_1 +RETENTION_TIME: 0.7535679 +PRECURSOR_MZ: 189.1603 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 2 +86.0966 201548.0 +102.05516 5038638.0 + +SCANNUMBER: 1108 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H20N2O2 +INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N +INCHI: +SMILES: CCCOC(=NCCCN(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Propamocarb_2 +RETENTION_TIME: 1.081971 +PRECURSOR_MZ: 189.1603 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 2 +86.0966 107829.0 +102.05516 2507023.0 + +SCANNUMBER: 711 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H15N3O2 +INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Formetanate_1 +RETENTION_TIME: 0.7730471 +PRECURSOR_MZ: 222.1239 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 13 +93.03365 1796.0 +107.04935 1981.0 +111.04435 82262.0 +118.04142 1927.0 +120.04462 150907.0 +121.03984 67610.0 +122.06016 5909.0 +122.75254 1678.0 +150.98424 1930.0 +165.1024 143887.0 +173.50876 2616.0 +200.05632 2056.0 +208.52768 2170.0 + +SCANNUMBER: 1161 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H15N3O2 +INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Formetanate_2 +RETENTION_TIME: 1.13043 +PRECURSOR_MZ: 222.1239 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 15 +91.05441 6330.0 +93.03365 27201.0 +107.04935 4024.0 +111.04435 131558.0 +115.05429 3711.0 +117.06996 5571.0 +118.04177 4476.0 +120.04462 274740.0 +121.03984 113412.0 +122.06016 7843.0 +124.07605 4049.0 +135.04427 4178.0 +145.06488 3067.0 +164.95049 3848.0 +165.1024 263802.0 + +SCANNUMBER: 1328 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H18N2O2 +INCHIKEY: YNEVBPNZHBAYOA-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Mexacarbate +RETENTION_TIME: 1.682191 +PRECURSOR_MZ: 223.1443 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 5 +134.07283 2632951.0 +136.07611 26036728.0 +150.092 1572118.0 +151.09932 54847764.0 +166.12282 1541928.0 + +SCANNUMBER: 3999 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H21N2OCl +INCHIKEY: OGYFATSSENRIKG-UHFFFAOYSA-N +INCHI: +SMILES: Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Monceren +RETENTION_TIME: 7.14553 +PRECURSOR_MZ: 329.1426 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 5 +89.03881 550831.0 +94.06543 635265.0 +106.06545 446416.0 +125.01307 512150.0 +125.01532 37442116.0 + +SCANNUMBER: 2271 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H16N2O4 +INCHIKEY: WZJZMXBKUWKXTQ-UHFFFAOYSA-N +INCHI: +SMILES: CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Desmedipham +RETENTION_TIME: 6.430396 +PRECURSOR_MZ: 301.1192 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 3 +136.03947 1773399.0 +154.04993 1002798.0 +182.08162 6480130.0 + +SCANNUMBER: 2458 +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H16N2O4 +INCHIKEY: IDOWTHOLJBTAFI-UHFFFAOYSA-N +INCHI: +SMILES: COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Phenmedipham +RETENTION_TIME: 6.570995 +PRECURSOR_MZ: 301.1185 +ADDUCT: [M+H]+ +COLLISION_ENERGY: +INSTRUMENT_TYPE: LC-ESI-Orbitrap +NUM PEAKS: 2 +136.03947 2596929.0 +168.06587 7038054.0 +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/fingerprints/cosine.json Tue Jun 27 14:25:01 2023 +0000 @@ -0,0 +1,1 @@ +{"__Scores__": true, "is_symmetric": false, "references": [{"scannumber": "1161", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C4H10NO3PS", "inchikey": "YASYVMFAVPKPKE-SECBINFHSA-N", "smiles": "COP(=O)(N=C(O)C)SC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "num_peaks": "16", "compound_name": "Acephate", "retention_time": 1.232997, "precursor_mz": 184.0194, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.09368, 1128.0], [93.11512, 1241.0], [95.10279, 1118.0], [101.31465, 1152.0], [102.90688, 1322.0], [103.98039, 1201.0], [112.01607, 12289.0], [112.99994, 38027.0], [115.00399, 1634.0], [124.98121, 922.0], [128.97701, 9208.0], [132.57193, 1350.0], [135.84808, 1428.0], [142.99275, 16419.0], [147.94205, 1750.0], [173.5094, 2353.0]]}, {"scannumber": "2257", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H11NO2", "inchikey": "CVXBEEMKQHEXEN-UHFFFAOYSA-N", "smiles": "CN=C(Oc1cccc2c1cccc2)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"145.06491": "Theoretical m/z 145.064787, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=2C=CC=CC12, Annotation [C10H8O+H]+, Rule of HR True"}, "num_peaks": "1", "compound_name": "Carbaryl", "retention_time": 5.259445, "precursor_mz": 202.0863, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[145.06491, 1326147.0]]}, {"scannumber": "1516", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H16NO5P", "inchikey": "VEENJGZXVHKXNB-UHFFFAOYSA-N", "smiles": "COP(=O)(OC(=CC(=O)N(C)C)C)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"112.07591": "Theoretical m/z 112.075687, Mass diff 0 (1.99 ppm), SMILES O=C(C=CC)N(C)C, Annotation [C6H11NO-H]+, Rule of HR True", "127.01563": "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True", "193.02605": "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=CC=C(OP(=O)(OC)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True", "238.08437": "Theoretical m/z 238.083891, Mass diff 0 (2.01 ppm), SMILES O=C(C=C(OP(=O)(OC)OC)C)N(C)C, Annotation [C8H16NO5P+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Dicrotophos", "retention_time": 2.025499, "precursor_mz": 238.0844, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[112.074, 102027.0], [112.07591, 9070987.0], [127.01563, 3230337.0], [193.02605, 7897744.0], [238.08437, 2973124.0]]}, {"scannumber": "1865", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C5H12NO3PS2", "inchikey": "MCWXGJITAZMZEV-UHFFFAOYSA-N", "smiles": "CN=C(CSP(=S)(OC)OC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"88.0219": "Theoretical m/z 88.021549, Mass diff 0 (3.99 ppm), SMILES SCC=NC, Annotation [C3H7NS-H]+, Rule of HR True", "124.98233": "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True", "142.99275": "Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS", "156.95422": "Theoretical m/z 156.954136, Mass diff 0 (0.54 ppm), SMILES S=P(S)(OC)OC, Annotation [C2H7O2PS2-H]+, Rule of HR True", "170.97": "Theoretical m/z 170.969791, Mass diff 0 (1.22 ppm), SMILES S=P(OC)(OC)SC, Annotation [C3H9O2PS2-H]+, Rule of HR True", "197.98123": "Theoretical m/z 197.980686, Mass diff 0.001 (2.75 ppm), SMILES S=P(OC)SCC(O)=NC, Annotation [C4H10NO2PS2-H]+, Rule of HR True", "198.96501": "Theoretical m/z 198.965248, Mass diff 0 (0 ppm), Formula C4H8O3PS2", "230.00722": "Theoretical m/z 230.006895, Mass diff 0 (1.41 ppm), SMILES S=P(OC)(OC)SCC(O)=NC, Annotation [C5H12NO3PS2+H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Dimethoate", "retention_time": 2.866696, "precursor_mz": 230.0072, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[88.0219, 548446.0], [124.98233, 183861.0], [142.99275, 722053.0], [156.95422, 80792.0], [170.97, 1426256.0], [197.98123, 240915.0], [198.96501, 5415933.0], [230.00722, 497851.0]]}, {"scannumber": "3852", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H22NO4Cl", "inchikey": "QNBTYORWCCMPQP-UHFFFAOYSA-N", "smiles": "COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"114.05532": "Theoretical m/z 114.054958, Mass diff 0 (3.17 ppm), SMILES O=CN1CCOCC1, Annotation [C5H9NO2-H]+, Rule of HR True", "125.01571": "Theoretical m/z 125.015255, Mass diff 0 (3.64 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "138.99484": "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO", "155.0705": "Theoretical m/z 155.070819, Mass diff 0 (0 ppm), Formula C8H11O3", "165.05519": "Theoretical m/z 165.055169, Mass diff -0.001 (0 ppm), Formula C9H9O3", "195.08057": "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O", "215.0262": "Theoretical m/z 215.026368, Mass diff 0 (0 ppm), Formula C13H8ClO", "223.07544": "Theoretical m/z 223.075837, Mass diff 0 (1.78 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(C)CC, Annotation [C12H14ClNO]+, Rule of HR False", "227.02576": "Theoretical m/z 227.026368, Mass diff 0 (0 ppm), Formula C14H8ClO", "229.04225": "Theoretical m/z 229.041467, Mass diff 0.001 (3.42 ppm), SMILES ClC1=CC=C(C=C1)CC2=CC=C(OC)C=C2, Annotation [C14H13ClO-3H]+, Rule of HR True", "235.07555": "Theoretical m/z 235.075842, Mass diff 0 (1.24 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO-2H]+, Rule of HR False", "238.09914": "Theoretical m/z 238.099317, Mass diff 0 (0.75 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO+H]+, Rule of HR True", "243.02142": "Theoretical m/z 243.021282, Mass diff -0.001 (0 ppm), Formula C14H8ClO2", "257.03726": "Theoretical m/z 257.036371, Mass diff 0.001 (3.46 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(O)=C2, Annotation [C15H13ClO2-3H]+, Rule of HR True", "266.0943": "Theoretical m/z 266.093756, Mass diff 0.001 (2.04 ppm), SMILES O=CC=C(C=1C=CC=CC1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H16O3-2H]+, Rule of HR False", "273.06772": "Theoretical m/z 273.067676, Mass diff 0 (0.16 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(OC)=C2, Annotation [C16H15ClO2-H]+, Rule of HR True", "301.06311": "Theoretical m/z 301.06261, Mass diff 0 (1.66 ppm), SMILES O=CC=C(C1=CC=C(Cl)C=C1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H15ClO3-H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Dimethomorph", "retention_time": 7.060486, "precursor_mz": 388.1316, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[114.05532, 468862.0], [125.01571, 886745.0], [138.99484, 4138370.0], [155.0705, 425164.0], [165.05519, 15513399.0], [165.06543, 350695.0], [195.08057, 386226.0], [215.0262, 490061.0], [223.07544, 702025.0], [227.02576, 230514.0], [229.04225, 216308.0], [235.07555, 241142.0], [238.09914, 1323577.0], [242.04929, 2449236.0], [243.02142, 891584.0], [257.03726, 578874.0], [258.04443, 3232295.0], [266.0943, 358273.0], [270.04492, 608851.0], [273.06772, 3866006.0], [286.03912, 483547.0], [301.06311, 4060551.0]]}], "queries": [{"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "YNPNZTXNASCQKK-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02295": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03075": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "87.02295": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03076": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "151.05415": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "175.05423": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.062": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06982": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.0775": "Theoretical m/z 178.077698, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=CC=CC32, Annotation [C14H10]+, Rule of HR False"}, "num_peaks": "19", "compound_name": "Phenanthrene", "retention_time": null, "retention_index": 1832.9, "precursor_mz": 178.0775, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01508, 137808.0], [75.02295, 278714.0], [76.03075, 608417.0], [87.02295, 304266.0], [88.03076, 497050.0], [89.03857, 441168.0], [98.01511, 150478.0], [150.04633, 868927.0], [151.05415, 546351.0], [152.0619, 2275502.0], [153.06528, 276320.0], [169.06468, 272559.0], [174.04636, 365846.0], [175.05423, 272039.0], [176.062, 3370523.0], [177.06982, 1751846.0], [178.0775, 13724432.0], [179.08078, 2250119.0], [180.08412, 138203.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "MWPLVEDNUUSJAV-UHFFFAOYSA-N", "smiles": "C1=CC2=CC3=C(C=CC=C3)C=C2C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.0151": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02296": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03077": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "87.02297": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03078": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.0386": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "151.05415": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "175.05423": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.06204": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06984": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.07754": "Theoretical m/z 178.077698, Mass diff 0 (0.89 ppm), SMILES C=1C=CC=2C=C3C=CC=CC3=CC2C1, Annotation [C14H10]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "Anthracene", "retention_time": null, "retention_index": 1844.4, "precursor_mz": 178.07754, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.0151, 117371.0], [75.02296, 245305.0], [76.03077, 632686.0], [87.02297, 236214.0], [88.03078, 347832.0], [89.0386, 507288.0], [91.05425, 130861.0], [126.04636, 128356.0], [149.04478, 126331.0], [150.04637, 641829.0], [151.05415, 403195.0], [152.06195, 1369833.0], [153.06534, 175290.0], [169.06471, 228827.0], [174.04639, 255716.0], [175.05423, 198784.0], [176.06204, 2563053.0], [177.06984, 1182037.0], [178.07754, 11002398.0], [179.08081, 1778803.0], [180.08418, 132922.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "GVEPBJHOBDJJJI-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"75.02299": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "87.02298": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03079": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02296": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03863": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "176.06194": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.05429": "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7", "201.06982": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "202.07756": "Theoretical m/z 202.077698, Mass diff 0 (0.69 ppm), SMILES C1=CC=C2C(=C1)C3=CC=CC4=CC=CC2=C43, Annotation [C16H10]+, Rule of HR False"}, "num_peaks": "17", "compound_name": "Fluoranthene", "retention_time": null, "retention_index": 2102.7, "precursor_mz": 202.07756, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02299, 112456.0], [87.02298, 183640.0], [88.03079, 367434.0], [99.02296, 124952.0], [100.03078, 376079.0], [101.03863, 381288.0], [150.04642, 86059.0], [174.04634, 246963.0], [176.06194, 141676.0], [198.0464, 244370.0], [199.05429, 285767.0], [200.06207, 1958890.0], [201.06982, 1103710.0], [202.07756, 8104188.0], [203.08084, 1377015.0], [204.08421, 98067.0], [219.08043, 186623.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "BBEAQIROQSPTKN-UHFFFAOYSA-N", "smiles": "C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"87.02299": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.0308": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02298": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03864": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "199.05429": "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7", "201.06982": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "202.07759": "Theoretical m/z 202.077698, Mass diff 0 (0.54 ppm), SMILES C=1C=C2C=CC3=CC=CC=4C=CC(C1)=C2C34, Annotation [C16H10]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Pyrene", "retention_time": null, "retention_index": 2154.5, "precursor_mz": 202.07759, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[87.02299, 147113.0], [88.0308, 305149.0], [99.02298, 137042.0], [100.0308, 508914.0], [101.03864, 472094.0], [101.54032, 82430.0], [150.04637, 80741.0], [174.04631, 212706.0], [198.04643, 262925.0], [199.05429, 295144.0], [200.06209, 1960712.0], [201.06982, 1270466.0], [202.07759, 7974712.0], [203.08086, 1335645.0], [204.0843, 121774.0], [219.08044, 182944.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H14", "inchikey": "XJKSTNDFUHDPQJ-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"88.03077": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "101.03861": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "113.03854": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "115.05423": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "151.05412": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "153.06976": "Theoretical m/z 153.069873, Mass diff 0 (0.74 ppm), SMILES *C=1C=CC(=CC1)C=2C=CC=CC2, Annotation [C12H10-H]+, Rule of HR True", "176.06192": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "189.06972": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "201.06986": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "213.06973": "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9", "215.08548": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "227.08588": "Theoretical m/z 227.086075, Mass diff 0 (0 ppm), Formula C18H11", "230.10886": "Theoretical m/z 230.108994, Mass diff 0 (0.58 ppm), SMILES C=1C=CC(=CC1)C=2C=CC(=CC2)C=3C=CC=CC3, Annotation [C18H14]+, Rule of HR False"}, "num_peaks": "25", "compound_name": "para-Terphenyl", "retention_time": null, "retention_index": 2207.5, "precursor_mz": 230.10886, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[88.03077, 233962.0], [101.03861, 353544.0], [113.03854, 437845.0], [115.05423, 690291.0], [128.062, 293046.0], [151.05412, 266397.0], [152.06195, 961184.0], [153.06976, 409346.0], [176.06192, 232793.0], [189.06972, 408734.0], [200.0619, 342984.0], [201.06986, 238974.0], [202.07758, 1292332.0], [203.08093, 374439.0], [213.06973, 256631.0], [215.08548, 1220866.0], [216.08881, 217320.0], [224.062, 181393.0], [226.07771, 1503774.0], [227.08588, 1198323.0], [228.09344, 2885510.0], [229.10123, 1791323.0], [230.10886, 17890056.0], [231.11214, 3536976.0], [232.11542, 320231.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10S", "inchikey": "YEUHHUCOSQOCIX-UHFFFAOYSA-N", "smiles": "S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "163.05408": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "187.05406": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06969": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "201.06973": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "233.04245": "Theoretical m/z 233.042496, Mass diff -0.001 (0 ppm), Formula C16H9S", "234.04965": "Theoretical m/z 234.049775, Mass diff 0 (0.53 ppm), SMILES S1C=2C=CC=CC2C=3C=CC=4C=CC=CC4C13, Annotation [C16H10S]+, Rule of HR False"}, "num_peaks": "23", "compound_name": "Benzo[b]naphtho[2,1-d]thiophene", "retention_time": null, "retention_index": 2419.3, "precursor_mz": 234.04965, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[91.05425, 49130.0], [93.52686, 61653.0], [94.53469, 76638.0], [104.01679, 126871.0], [116.01675, 112547.0], [117.02459, 99108.0], [162.04623, 54491.0], [163.05408, 136418.0], [164.06198, 56321.0], [187.05406, 273349.0], [188.06189, 200750.0], [189.06969, 453336.0], [190.07306, 77884.0], [200.06189, 135620.0], [201.06973, 74692.0], [202.07758, 425058.0], [203.08086, 72058.0], [226.07762, 63460.0], [232.03409, 769638.0], [233.04245, 382457.0], [234.04965, 4404102.0], [235.05304, 725574.0], [236.04547, 251450.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12", "inchikey": "HAPOJKSPCGLOOD-UHFFFAOYSA-N", "smiles": "C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"163.05414": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "187.05412": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06975": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "211.05426": "Theoretical m/z 211.054775, Mass diff 0 (0 ppm), Formula C17H7", "213.0699": "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9", "215.0855": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "216.09326": "Theoretical m/z 216.093354, Mass diff 0 (0.44 ppm), SMILES C=1C=CC=2C=C3C(=CC2C1)C=4C=CC=CC4C3, Annotation [C17H12]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "2,3-Benzofluorene", "retention_time": null, "retention_index": 2257.5, "precursor_mz": 216.09326, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[93.52689, 122035.0], [94.53471, 241743.0], [95.03638, 42130.0], [105.52688, 47526.0], [106.53471, 171653.0], [107.03639, 60004.0], [107.5425, 180288.0], [108.03385, 97471.0], [163.05414, 68194.0], [187.05412, 167183.0], [188.06201, 86262.0], [189.06975, 239421.0], [190.07321, 37778.0], [211.05426, 117044.0], [212.06215, 60813.0], [213.0699, 808499.0], [214.07317, 202222.0], [215.0855, 3634570.0], [216.09326, 2535030.0], [217.09671, 444170.0], [218.09999, 37976.0]]}], "n_row": 5, "n_col": 7, "row": [0, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4], "col": [0, 1, 2, 3, 4, 5, 6, 0, 1, 2, 3, 4, 5, 6, 0, 1, 2, 3, 4, 5, 6, 0, 1, 2, 3, 4, 5, 6, 0, 1, 2, 3, 4, 5, 6], "data": [[0.0563436169819011], [0.05741692517632146], [0.1213570784945665], [0.0563436169819011], [0.06510467359823571], [0.06311869632330808], [0.161218884399274], [0.4023956421624664], [0.4011466400553764], [0.27508612307793867], [0.4023956421624664], [0.1549884934836848], [0.27137377914817884], [0.2569780843750233], [0.08328129877731794], [0.08486775178136235], [0.14708952027694389], [0.08328129877731794], [0.07698478818604926], [0.12056651728064088], [0.1588647043434069], [0.06928995160692483], [0.07060987881136029], [0.11939348655940786], [0.06928995160692483], [0.09912695235553014], [0.09724046213130343], [0.14728100877622677], [0.16031154731160938], [0.1520987974102627], [0.22384378823632398], [0.16031154731160938], [0.13626771391646142], [0.2000718754617515], [0.36485712884822324]], "dtype": [["FingerprintSimilarity_cosine", "<f8"]]} \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/fingerprints/dice.json Tue Jun 27 14:25:01 2023 +0000 @@ -0,0 +1,1 @@ +{"__Scores__": true, "is_symmetric": false, "references": [{"scannumber": "1161", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C4H10NO3PS", "inchikey": "YASYVMFAVPKPKE-SECBINFHSA-N", "smiles": "COP(=O)(N=C(O)C)SC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "num_peaks": "16", "compound_name": "Acephate", "retention_time": 1.232997, "precursor_mz": 184.0194, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.09368, 1128.0], [93.11512, 1241.0], [95.10279, 1118.0], [101.31465, 1152.0], [102.90688, 1322.0], [103.98039, 1201.0], [112.01607, 12289.0], [112.99994, 38027.0], [115.00399, 1634.0], [124.98121, 922.0], [128.97701, 9208.0], [132.57193, 1350.0], [135.84808, 1428.0], [142.99275, 16419.0], [147.94205, 1750.0], [173.5094, 2353.0]]}, {"scannumber": "2257", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H11NO2", "inchikey": "CVXBEEMKQHEXEN-UHFFFAOYSA-N", "smiles": "CN=C(Oc1cccc2c1cccc2)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"145.06491": "Theoretical m/z 145.064787, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=2C=CC=CC12, Annotation [C10H8O+H]+, Rule of HR True"}, "num_peaks": "1", "compound_name": "Carbaryl", "retention_time": 5.259445, "precursor_mz": 202.0863, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[145.06491, 1326147.0]]}, {"scannumber": "1516", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H16NO5P", "inchikey": "VEENJGZXVHKXNB-UHFFFAOYSA-N", "smiles": "COP(=O)(OC(=CC(=O)N(C)C)C)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"112.07591": "Theoretical m/z 112.075687, Mass diff 0 (1.99 ppm), SMILES O=C(C=CC)N(C)C, Annotation [C6H11NO-H]+, Rule of HR True", "127.01563": "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True", "193.02605": "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=CC=C(OP(=O)(OC)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True", "238.08437": "Theoretical m/z 238.083891, Mass diff 0 (2.01 ppm), SMILES O=C(C=C(OP(=O)(OC)OC)C)N(C)C, Annotation [C8H16NO5P+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Dicrotophos", "retention_time": 2.025499, "precursor_mz": 238.0844, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[112.074, 102027.0], [112.07591, 9070987.0], [127.01563, 3230337.0], [193.02605, 7897744.0], [238.08437, 2973124.0]]}, {"scannumber": "1865", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C5H12NO3PS2", "inchikey": "MCWXGJITAZMZEV-UHFFFAOYSA-N", "smiles": "CN=C(CSP(=S)(OC)OC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"88.0219": "Theoretical m/z 88.021549, Mass diff 0 (3.99 ppm), SMILES SCC=NC, Annotation [C3H7NS-H]+, Rule of HR True", "124.98233": "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True", "142.99275": "Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS", "156.95422": "Theoretical m/z 156.954136, Mass diff 0 (0.54 ppm), SMILES S=P(S)(OC)OC, Annotation [C2H7O2PS2-H]+, Rule of HR True", "170.97": "Theoretical m/z 170.969791, Mass diff 0 (1.22 ppm), SMILES S=P(OC)(OC)SC, Annotation [C3H9O2PS2-H]+, Rule of HR True", "197.98123": "Theoretical m/z 197.980686, Mass diff 0.001 (2.75 ppm), SMILES S=P(OC)SCC(O)=NC, Annotation [C4H10NO2PS2-H]+, Rule of HR True", "198.96501": "Theoretical m/z 198.965248, Mass diff 0 (0 ppm), Formula C4H8O3PS2", "230.00722": "Theoretical m/z 230.006895, Mass diff 0 (1.41 ppm), SMILES S=P(OC)(OC)SCC(O)=NC, Annotation [C5H12NO3PS2+H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Dimethoate", "retention_time": 2.866696, "precursor_mz": 230.0072, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[88.0219, 548446.0], [124.98233, 183861.0], [142.99275, 722053.0], [156.95422, 80792.0], [170.97, 1426256.0], [197.98123, 240915.0], [198.96501, 5415933.0], [230.00722, 497851.0]]}, {"scannumber": "3852", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H22NO4Cl", "inchikey": "QNBTYORWCCMPQP-UHFFFAOYSA-N", "smiles": "COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"114.05532": "Theoretical m/z 114.054958, Mass diff 0 (3.17 ppm), SMILES O=CN1CCOCC1, Annotation [C5H9NO2-H]+, Rule of HR True", "125.01571": "Theoretical m/z 125.015255, Mass diff 0 (3.64 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "138.99484": "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO", "155.0705": "Theoretical m/z 155.070819, Mass diff 0 (0 ppm), Formula C8H11O3", "165.05519": "Theoretical m/z 165.055169, Mass diff -0.001 (0 ppm), Formula C9H9O3", "195.08057": "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O", "215.0262": "Theoretical m/z 215.026368, Mass diff 0 (0 ppm), Formula C13H8ClO", "223.07544": "Theoretical m/z 223.075837, Mass diff 0 (1.78 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(C)CC, Annotation [C12H14ClNO]+, Rule of HR False", "227.02576": "Theoretical m/z 227.026368, Mass diff 0 (0 ppm), Formula C14H8ClO", "229.04225": "Theoretical m/z 229.041467, Mass diff 0.001 (3.42 ppm), SMILES ClC1=CC=C(C=C1)CC2=CC=C(OC)C=C2, Annotation [C14H13ClO-3H]+, Rule of HR True", "235.07555": "Theoretical m/z 235.075842, Mass diff 0 (1.24 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO-2H]+, Rule of HR False", "238.09914": "Theoretical m/z 238.099317, Mass diff 0 (0.75 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO+H]+, Rule of HR True", "243.02142": "Theoretical m/z 243.021282, Mass diff -0.001 (0 ppm), Formula C14H8ClO2", "257.03726": "Theoretical m/z 257.036371, Mass diff 0.001 (3.46 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(O)=C2, Annotation [C15H13ClO2-3H]+, Rule of HR True", "266.0943": "Theoretical m/z 266.093756, Mass diff 0.001 (2.04 ppm), SMILES O=CC=C(C=1C=CC=CC1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H16O3-2H]+, Rule of HR False", "273.06772": "Theoretical m/z 273.067676, Mass diff 0 (0.16 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(OC)=C2, Annotation [C16H15ClO2-H]+, Rule of HR True", "301.06311": "Theoretical m/z 301.06261, Mass diff 0 (1.66 ppm), SMILES O=CC=C(C1=CC=C(Cl)C=C1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H15ClO3-H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Dimethomorph", "retention_time": 7.060486, "precursor_mz": 388.1316, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[114.05532, 468862.0], [125.01571, 886745.0], [138.99484, 4138370.0], [155.0705, 425164.0], [165.05519, 15513399.0], [165.06543, 350695.0], [195.08057, 386226.0], [215.0262, 490061.0], [223.07544, 702025.0], [227.02576, 230514.0], [229.04225, 216308.0], [235.07555, 241142.0], [238.09914, 1323577.0], [242.04929, 2449236.0], [243.02142, 891584.0], [257.03726, 578874.0], [258.04443, 3232295.0], [266.0943, 358273.0], [270.04492, 608851.0], [273.06772, 3866006.0], [286.03912, 483547.0], [301.06311, 4060551.0]]}], "queries": [{"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "YNPNZTXNASCQKK-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02295": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03075": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "87.02295": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03076": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "151.05415": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "175.05423": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.062": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06982": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.0775": "Theoretical m/z 178.077698, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=CC=CC32, Annotation [C14H10]+, Rule of HR False"}, "num_peaks": "19", "compound_name": "Phenanthrene", "retention_time": null, "retention_index": 1832.9, "precursor_mz": 178.0775, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01508, 137808.0], [75.02295, 278714.0], [76.03075, 608417.0], [87.02295, 304266.0], [88.03076, 497050.0], [89.03857, 441168.0], [98.01511, 150478.0], [150.04633, 868927.0], [151.05415, 546351.0], [152.0619, 2275502.0], [153.06528, 276320.0], [169.06468, 272559.0], [174.04636, 365846.0], [175.05423, 272039.0], [176.062, 3370523.0], [177.06982, 1751846.0], [178.0775, 13724432.0], [179.08078, 2250119.0], [180.08412, 138203.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "MWPLVEDNUUSJAV-UHFFFAOYSA-N", "smiles": "C1=CC2=CC3=C(C=CC=C3)C=C2C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.0151": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02296": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03077": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "87.02297": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03078": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.0386": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "151.05415": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "175.05423": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.06204": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06984": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.07754": "Theoretical m/z 178.077698, Mass diff 0 (0.89 ppm), SMILES C=1C=CC=2C=C3C=CC=CC3=CC2C1, Annotation [C14H10]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "Anthracene", "retention_time": null, "retention_index": 1844.4, "precursor_mz": 178.07754, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.0151, 117371.0], [75.02296, 245305.0], [76.03077, 632686.0], [87.02297, 236214.0], [88.03078, 347832.0], [89.0386, 507288.0], [91.05425, 130861.0], [126.04636, 128356.0], [149.04478, 126331.0], [150.04637, 641829.0], [151.05415, 403195.0], [152.06195, 1369833.0], [153.06534, 175290.0], [169.06471, 228827.0], [174.04639, 255716.0], [175.05423, 198784.0], [176.06204, 2563053.0], [177.06984, 1182037.0], [178.07754, 11002398.0], [179.08081, 1778803.0], [180.08418, 132922.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "GVEPBJHOBDJJJI-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"75.02299": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "87.02298": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03079": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02296": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03863": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "176.06194": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.05429": "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7", "201.06982": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "202.07756": "Theoretical m/z 202.077698, Mass diff 0 (0.69 ppm), SMILES C1=CC=C2C(=C1)C3=CC=CC4=CC=CC2=C43, Annotation [C16H10]+, Rule of HR False"}, "num_peaks": "17", "compound_name": "Fluoranthene", "retention_time": null, "retention_index": 2102.7, "precursor_mz": 202.07756, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02299, 112456.0], [87.02298, 183640.0], [88.03079, 367434.0], [99.02296, 124952.0], [100.03078, 376079.0], [101.03863, 381288.0], [150.04642, 86059.0], [174.04634, 246963.0], [176.06194, 141676.0], [198.0464, 244370.0], [199.05429, 285767.0], [200.06207, 1958890.0], [201.06982, 1103710.0], [202.07756, 8104188.0], [203.08084, 1377015.0], [204.08421, 98067.0], [219.08043, 186623.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "BBEAQIROQSPTKN-UHFFFAOYSA-N", "smiles": "C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"87.02299": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.0308": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02298": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03864": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "199.05429": "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7", "201.06982": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "202.07759": "Theoretical m/z 202.077698, Mass diff 0 (0.54 ppm), SMILES C=1C=C2C=CC3=CC=CC=4C=CC(C1)=C2C34, Annotation [C16H10]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Pyrene", "retention_time": null, "retention_index": 2154.5, "precursor_mz": 202.07759, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[87.02299, 147113.0], [88.0308, 305149.0], [99.02298, 137042.0], [100.0308, 508914.0], [101.03864, 472094.0], [101.54032, 82430.0], [150.04637, 80741.0], [174.04631, 212706.0], [198.04643, 262925.0], [199.05429, 295144.0], [200.06209, 1960712.0], [201.06982, 1270466.0], [202.07759, 7974712.0], [203.08086, 1335645.0], [204.0843, 121774.0], [219.08044, 182944.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H14", "inchikey": "XJKSTNDFUHDPQJ-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"88.03077": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "101.03861": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "113.03854": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "115.05423": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "151.05412": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "153.06976": "Theoretical m/z 153.069873, Mass diff 0 (0.74 ppm), SMILES *C=1C=CC(=CC1)C=2C=CC=CC2, Annotation [C12H10-H]+, Rule of HR True", "176.06192": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "189.06972": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "201.06986": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "213.06973": "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9", "215.08548": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "227.08588": "Theoretical m/z 227.086075, Mass diff 0 (0 ppm), Formula C18H11", "230.10886": "Theoretical m/z 230.108994, Mass diff 0 (0.58 ppm), SMILES C=1C=CC(=CC1)C=2C=CC(=CC2)C=3C=CC=CC3, Annotation [C18H14]+, Rule of HR False"}, "num_peaks": "25", "compound_name": "para-Terphenyl", "retention_time": null, "retention_index": 2207.5, "precursor_mz": 230.10886, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[88.03077, 233962.0], [101.03861, 353544.0], [113.03854, 437845.0], [115.05423, 690291.0], [128.062, 293046.0], [151.05412, 266397.0], [152.06195, 961184.0], [153.06976, 409346.0], [176.06192, 232793.0], [189.06972, 408734.0], [200.0619, 342984.0], [201.06986, 238974.0], [202.07758, 1292332.0], [203.08093, 374439.0], [213.06973, 256631.0], [215.08548, 1220866.0], [216.08881, 217320.0], [224.062, 181393.0], [226.07771, 1503774.0], [227.08588, 1198323.0], [228.09344, 2885510.0], [229.10123, 1791323.0], [230.10886, 17890056.0], [231.11214, 3536976.0], [232.11542, 320231.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10S", "inchikey": "YEUHHUCOSQOCIX-UHFFFAOYSA-N", "smiles": "S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "163.05408": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "187.05406": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06969": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "201.06973": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "233.04245": "Theoretical m/z 233.042496, Mass diff -0.001 (0 ppm), Formula C16H9S", "234.04965": "Theoretical m/z 234.049775, Mass diff 0 (0.53 ppm), SMILES S1C=2C=CC=CC2C=3C=CC=4C=CC=CC4C13, Annotation [C16H10S]+, Rule of HR False"}, "num_peaks": "23", "compound_name": "Benzo[b]naphtho[2,1-d]thiophene", "retention_time": null, "retention_index": 2419.3, "precursor_mz": 234.04965, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[91.05425, 49130.0], [93.52686, 61653.0], [94.53469, 76638.0], [104.01679, 126871.0], [116.01675, 112547.0], [117.02459, 99108.0], [162.04623, 54491.0], [163.05408, 136418.0], [164.06198, 56321.0], [187.05406, 273349.0], [188.06189, 200750.0], [189.06969, 453336.0], [190.07306, 77884.0], [200.06189, 135620.0], [201.06973, 74692.0], [202.07758, 425058.0], [203.08086, 72058.0], [226.07762, 63460.0], [232.03409, 769638.0], [233.04245, 382457.0], [234.04965, 4404102.0], [235.05304, 725574.0], [236.04547, 251450.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12", "inchikey": "HAPOJKSPCGLOOD-UHFFFAOYSA-N", "smiles": "C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"163.05414": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "187.05412": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06975": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "211.05426": "Theoretical m/z 211.054775, Mass diff 0 (0 ppm), Formula C17H7", "213.0699": "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9", "215.0855": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "216.09326": "Theoretical m/z 216.093354, Mass diff 0 (0.44 ppm), SMILES C=1C=CC=2C=C3C(=CC2C1)C=4C=CC=CC4C3, Annotation [C17H12]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "2,3-Benzofluorene", "retention_time": null, "retention_index": 2257.5, "precursor_mz": 216.09326, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[93.52689, 122035.0], [94.53471, 241743.0], [95.03638, 42130.0], [105.52688, 47526.0], [106.53471, 171653.0], [107.03639, 60004.0], [107.5425, 180288.0], [108.03385, 97471.0], [163.05414, 68194.0], [187.05412, 167183.0], [188.06201, 86262.0], [189.06975, 239421.0], [190.07321, 37778.0], [211.05426, 117044.0], [212.06215, 60813.0], [213.0699, 808499.0], [214.07317, 202222.0], [215.0855, 3634570.0], [216.09326, 2535030.0], [217.09671, 444170.0], [218.09999, 37976.0]]}], "n_row": 5, "n_col": 7, "row": [0, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4], "col": [0, 1, 2, 3, 4, 5, 6, 0, 1, 2, 3, 4, 5, 6, 0, 1, 2, 3, 4, 5, 6, 0, 1, 2, 3, 4, 5, 6, 0, 1, 2, 3, 4, 5, 6], "data": [[0.045454545454545456], [0.04580152671755725], [0.11976047904191617], [0.045454545454545456], [0.059800664451827246], [0.06310679611650485], [0.1549053356282272], [0.3108108108108108], [0.30612244897959184], [0.27392120075046905], [0.3108108108108108], [0.13813813813813813], [0.2702702702702703], [0.25122349102773245], [0.06230529595015576], [0.06269592476489028], [0.14695340501792115], [0.06230529595015576], [0.0670391061452514], [0.11940298507462686], [0.15673981191222572], [0.05761316872427984], [0.058091286307053944], [0.11666666666666667], [0.05761316872427984], [0.09285714285714286], [0.09718670076726342], [0.1392857142857143], [0.08787878787878788], [0.08206686930091185], [0.20958751393534003], [0.08787878787878788], [0.09182209469153516], [0.17326732673267325], [0.3541453428863869]], "dtype": [["FingerprintSimilarity_dice", "<f8"]]} \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/fingerprints/jaccard_scores.json Tue Jun 27 14:25:01 2023 +0000 @@ -0,0 +1,1 @@ +{"__Scores__": true, "is_symmetric": false, "references": [{"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "YNPNZTXNASCQKK-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "19", "compound_name": "Phenanthrene", "retention_time": null, "retention_index": 1832.9, "precursor_mz": 178.0775, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01508, 137808.0], [75.02295, 278714.0], [76.03075, 608417.0], [87.02295, 304266.0], [88.03076, 497050.0], [89.03857, 441168.0], [98.01511, 150478.0], [150.04633, 868927.0], [151.05415, 546351.0], [152.0619, 2275502.0], [153.06528, 276320.0], [169.06468, 272559.0], [174.04636, 365846.0], [175.05423, 272039.0], [176.062, 3370523.0], [177.06982, 1751846.0], [178.0775, 13724432.0], [179.08078, 2250119.0], [180.08412, 138203.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "MWPLVEDNUUSJAV-UHFFFAOYSA-N", "smiles": "C1=CC2=CC3=C(C=CC=C3)C=C2C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "21", "compound_name": "Anthracene", "retention_time": null, "retention_index": 1844.4, "precursor_mz": 178.07754, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.0151, 117371.0], [75.02296, 245305.0], [76.03077, 632686.0], [87.02297, 236214.0], [88.03078, 347832.0], [89.0386, 507288.0], [91.05425, 130861.0], [126.04636, 128356.0], [149.04478, 126331.0], [150.04637, 641829.0], [151.05415, 403195.0], [152.06195, 1369833.0], [153.06534, 175290.0], [169.06471, 228827.0], [174.04639, 255716.0], [175.05423, 198784.0], [176.06204, 2563053.0], [177.06984, 1182037.0], [178.07754, 11002398.0], [179.08081, 1778803.0], [180.08418, 132922.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "GVEPBJHOBDJJJI-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "17", "compound_name": "Fluoranthene", "retention_time": null, "retention_index": 2102.7, "precursor_mz": 202.07756, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02299, 112456.0], [87.02298, 183640.0], [88.03079, 367434.0], [99.02296, 124952.0], [100.03078, 376079.0], [101.03863, 381288.0], [150.04642, 86059.0], [174.04634, 246963.0], [176.06194, 141676.0], [198.0464, 244370.0], [199.05429, 285767.0], [200.06207, 1958890.0], [201.06982, 1103710.0], [202.07756, 8104188.0], [203.08084, 1377015.0], [204.08421, 98067.0], [219.08043, 186623.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "BBEAQIROQSPTKN-UHFFFAOYSA-N", "smiles": "C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "16", "compound_name": "Pyrene", "retention_time": null, "retention_index": 2154.5, "precursor_mz": 202.07759, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[87.02299, 147113.0], [88.0308, 305149.0], [99.02298, 137042.0], [100.0308, 508914.0], [101.03864, 472094.0], [101.54032, 82430.0], [150.04637, 80741.0], [174.04631, 212706.0], [198.04643, 262925.0], [199.05429, 295144.0], [200.06209, 1960712.0], [201.06982, 1270466.0], [202.07759, 7974712.0], [203.08086, 1335645.0], [204.0843, 121774.0], [219.08044, 182944.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H14", "inchikey": "XJKSTNDFUHDPQJ-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "25", "compound_name": "para-Terphenyl", "retention_time": null, "retention_index": 2207.5, "precursor_mz": 230.10886, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[88.03077, 233962.0], [101.03861, 353544.0], [113.03854, 437845.0], [115.05423, 690291.0], [128.062, 293046.0], [151.05412, 266397.0], [152.06195, 961184.0], [153.06976, 409346.0], [176.06192, 232793.0], [189.06972, 408734.0], [200.0619, 342984.0], [201.06986, 238974.0], [202.07758, 1292332.0], [203.08093, 374439.0], [213.06973, 256631.0], [215.08548, 1220866.0], [216.08881, 217320.0], [224.062, 181393.0], [226.07771, 1503774.0], [227.08588, 1198323.0], [228.09344, 2885510.0], [229.10123, 1791323.0], [230.10886, 17890056.0], [231.11214, 3536976.0], [232.11542, 320231.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10S", "inchikey": "YEUHHUCOSQOCIX-UHFFFAOYSA-N", "smiles": "S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "23", "compound_name": "Benzo[b]naphtho[2,1-d]thiophene", "retention_time": null, "retention_index": 2419.3, "precursor_mz": 234.04965, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[91.05425, 49130.0], [93.52686, 61653.0], [94.53469, 76638.0], [104.01679, 126871.0], [116.01675, 112547.0], [117.02459, 99108.0], [162.04623, 54491.0], [163.05408, 136418.0], [164.06198, 56321.0], [187.05406, 273349.0], [188.06189, 200750.0], [189.06969, 453336.0], [190.07306, 77884.0], [200.06189, 135620.0], [201.06973, 74692.0], [202.07758, 425058.0], [203.08086, 72058.0], [226.07762, 63460.0], [232.03409, 769638.0], [233.04245, 382457.0], [234.04965, 4404102.0], [235.05304, 725574.0], [236.04547, 251450.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12", "inchikey": "HAPOJKSPCGLOOD-UHFFFAOYSA-N", "smiles": "C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "21", "compound_name": "2,3-Benzofluorene", "retention_time": null, "retention_index": 2257.5, "precursor_mz": 216.09326, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[93.52689, 122035.0], [94.53471, 241743.0], [95.03638, 42130.0], [105.52688, 47526.0], [106.53471, 171653.0], [107.03639, 60004.0], [107.5425, 180288.0], [108.03385, 97471.0], [163.05414, 68194.0], [187.05412, 167183.0], [188.06201, 86262.0], [189.06975, 239421.0], [190.07321, 37778.0], [211.05426, 117044.0], [212.06215, 60813.0], [213.0699, 808499.0], [214.07317, 202222.0], [215.0855, 3634570.0], [216.09326, 2535030.0], [217.09671, 444170.0], [218.09999, 37976.0]]}], "queries": [{"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "YNPNZTXNASCQKK-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "19", "compound_name": "Phenanthrene", "retention_time": null, "retention_index": 1832.9, "precursor_mz": 178.0775, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01508, 137808.0], [75.02295, 278714.0], [76.03075, 608417.0], [87.02295, 304266.0], [88.03076, 497050.0], [89.03857, 441168.0], [98.01511, 150478.0], [150.04633, 868927.0], [151.05415, 546351.0], [152.0619, 2275502.0], [153.06528, 276320.0], [169.06468, 272559.0], [174.04636, 365846.0], [175.05423, 272039.0], [176.062, 3370523.0], [177.06982, 1751846.0], [178.0775, 13724432.0], [179.08078, 2250119.0], [180.08412, 138203.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "MWPLVEDNUUSJAV-UHFFFAOYSA-N", "smiles": "C1=CC2=CC3=C(C=CC=C3)C=C2C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "21", "compound_name": "Anthracene", "retention_time": null, "retention_index": 1844.4, "precursor_mz": 178.07754, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.0151, 117371.0], [75.02296, 245305.0], [76.03077, 632686.0], [87.02297, 236214.0], [88.03078, 347832.0], [89.0386, 507288.0], [91.05425, 130861.0], [126.04636, 128356.0], [149.04478, 126331.0], [150.04637, 641829.0], [151.05415, 403195.0], [152.06195, 1369833.0], [153.06534, 175290.0], [169.06471, 228827.0], [174.04639, 255716.0], [175.05423, 198784.0], [176.06204, 2563053.0], [177.06984, 1182037.0], [178.07754, 11002398.0], [179.08081, 1778803.0], [180.08418, 132922.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "GVEPBJHOBDJJJI-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "17", "compound_name": "Fluoranthene", "retention_time": null, "retention_index": 2102.7, "precursor_mz": 202.07756, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02299, 112456.0], [87.02298, 183640.0], [88.03079, 367434.0], [99.02296, 124952.0], [100.03078, 376079.0], [101.03863, 381288.0], [150.04642, 86059.0], [174.04634, 246963.0], [176.06194, 141676.0], [198.0464, 244370.0], [199.05429, 285767.0], [200.06207, 1958890.0], [201.06982, 1103710.0], [202.07756, 8104188.0], [203.08084, 1377015.0], [204.08421, 98067.0], [219.08043, 186623.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "BBEAQIROQSPTKN-UHFFFAOYSA-N", "smiles": "C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "16", "compound_name": "Pyrene", "retention_time": null, "retention_index": 2154.5, "precursor_mz": 202.07759, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[87.02299, 147113.0], [88.0308, 305149.0], [99.02298, 137042.0], [100.0308, 508914.0], [101.03864, 472094.0], [101.54032, 82430.0], [150.04637, 80741.0], [174.04631, 212706.0], [198.04643, 262925.0], [199.05429, 295144.0], [200.06209, 1960712.0], [201.06982, 1270466.0], [202.07759, 7974712.0], [203.08086, 1335645.0], [204.0843, 121774.0], [219.08044, 182944.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H14", "inchikey": "XJKSTNDFUHDPQJ-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "25", "compound_name": "para-Terphenyl", "retention_time": null, "retention_index": 2207.5, "precursor_mz": 230.10886, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[88.03077, 233962.0], [101.03861, 353544.0], [113.03854, 437845.0], [115.05423, 690291.0], [128.062, 293046.0], [151.05412, 266397.0], [152.06195, 961184.0], [153.06976, 409346.0], [176.06192, 232793.0], [189.06972, 408734.0], [200.0619, 342984.0], [201.06986, 238974.0], [202.07758, 1292332.0], [203.08093, 374439.0], [213.06973, 256631.0], [215.08548, 1220866.0], [216.08881, 217320.0], [224.062, 181393.0], [226.07771, 1503774.0], [227.08588, 1198323.0], [228.09344, 2885510.0], [229.10123, 1791323.0], [230.10886, 17890056.0], [231.11214, 3536976.0], [232.11542, 320231.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10S", "inchikey": "YEUHHUCOSQOCIX-UHFFFAOYSA-N", "smiles": "S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "23", "compound_name": "Benzo[b]naphtho[2,1-d]thiophene", "retention_time": null, "retention_index": 2419.3, "precursor_mz": 234.04965, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[91.05425, 49130.0], [93.52686, 61653.0], [94.53469, 76638.0], [104.01679, 126871.0], [116.01675, 112547.0], [117.02459, 99108.0], [162.04623, 54491.0], [163.05408, 136418.0], [164.06198, 56321.0], [187.05406, 273349.0], [188.06189, 200750.0], [189.06969, 453336.0], [190.07306, 77884.0], [200.06189, 135620.0], [201.06973, 74692.0], [202.07758, 425058.0], [203.08086, 72058.0], [226.07762, 63460.0], [232.03409, 769638.0], [233.04245, 382457.0], [234.04965, 4404102.0], [235.05304, 725574.0], [236.04547, 251450.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12", "inchikey": "HAPOJKSPCGLOOD-UHFFFAOYSA-N", "smiles": "C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "21", "compound_name": "2,3-Benzofluorene", "retention_time": null, "retention_index": 2257.5, "precursor_mz": 216.09326, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[93.52689, 122035.0], [94.53471, 241743.0], [95.03638, 42130.0], [105.52688, 47526.0], [106.53471, 171653.0], [107.03639, 60004.0], [107.5425, 180288.0], [108.03385, 97471.0], [163.05414, 68194.0], [187.05412, 167183.0], [188.06201, 86262.0], [189.06975, 239421.0], [190.07321, 37778.0], [211.05426, 117044.0], [212.06215, 60813.0], [213.0699, 808499.0], [214.07317, 202222.0], [215.0855, 3634570.0], [216.09326, 2535030.0], [217.09671, 444170.0], [218.09999, 37976.0]]}], "n_row": 7, "n_col": 7, "row": [0, 0, 1, 1, 2, 3, 4, 5, 6], "col": [0, 1, 0, 1, 2, 3, 4, 5, 6], "data": [[true, true, 1.0], [true, true, 0.9629629629629629], [true, true, 0.9629629629629629], [true, true, 1.0], [true, true, 1.0], [true, true, 1.0], [true, true, 1.0], [true, true, 1.0], [true, true, 1.0]], "dtype": [["MetadataMatch_retention_index_difference_60.0_f0", "|b1"], ["MetadataMatch_retention_index_difference_20.0_f0", "|b1"], ["FingerprintSimilarity_jaccard", "<f8"]]} \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/formatter/fill2_formatted.tsv Tue Jun 27 14:25:01 2023 +0000 @@ -0,0 +1,8 @@ +query reference CosineGreedy_score CosineGreedy_matches MetadataMatch_MetadataMatch +C001 C001 0.9999999999999994 160 1.0 +C002 C001 0.009949950543146832 45 1.0 +C001 C002 0.009949950543146832 45 1.0 +C002 C002 1.0 154 1.0 +C003 C002 0.051811021915120416 49 1.0 +C002 C003 0.051811021915120416 49 1.0 +C003 C003 1.0000000000000002 135 1.0
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/formatter/fill2_trunc_scores_with_metadata_match.json Tue Jun 27 14:25:01 2023 +0000 @@ -0,0 +1,1 @@ +{"__Scores__": true, "is_symmetric": false, "references": [{"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "160", "compound_name": "C001", "retention_time": 268.99, "retention_index": 1800.989583, "peaks_json": [[72.0389617714179, 56416115.0], [76.0256553376053, 49220925.0], [76.0295086554853, 17884882.0], [77.0053275563467, 26589154.0], [83.0127800769552, 72764369.0], [83.031134902227, 10179311.0], [86.7773291870617, 23734479.0], [87.0624748029292, 7498889.0], [93.7759098981009, 12284319.0], [97.0468722156908, 49324192.0], [99.0260406168298, 118701269.0], [103.002983736029, 18397693.0], [106.894754414816, 8004841.0], [111.007632749245, 107433124.0], [117.018501739727, 52467543.0], [131.034273710906, 359133132.0], [133.013526291087, 493499083.0], [133.031172492717, 17650343.0], [135.01033343891, 29110842.0], [135.029247366931, 21569969.0], [135.046364355946, 10818621.0], [136.941594609304, 50570227.0], [138.939618370595, 53903907.0], [139.002532294836, 49931624.0], [139.056768289213, 98175121.0], [141.036538750422, 115707572.0], [141.084158860874, 74023269.0], [142.104641843961, 441884594.0], [143.015834635052, 48987316.0], [143.052340331432, 420396997.0], [143.10428859825, 31762860.0], [143.107947705172, 44080773.0], [145.049469553608, 40966670.0], [147.065597668017, 3426705457.0], [148.066687703799, 456715218.0], [149.044686744287, 2485055493.0], [149.051982158561, 15135407.0], [149.062214633403, 244773900.0], [149.068434618167, 23246006.0], [150.04583614918, 369731636.0], [150.064532557665, 20279235.0], [151.023931616767, 305971501.0], [151.041613361558, 216314524.0], [152.023573104507, 39184709.0], [155.052170983022, 14728905.0], [157.031392134453, 61582084.0], [157.049811244805, 28679691.0], [159.046994608899, 9542515.0], [159.112043200462, 43124161.0], [163.096936467212, 259054581.0], [164.096242459652, 39496478.0], [165.093540352647, 75534890.0], [167.05522365918, 82592725.0], [168.054993436637, 9530750.0], [169.031329681702, 63326558.0], [171.010634911705, 74220303.0], [173.044685418755, 35853332.0], [177.039641177724, 20626924.0], [183.047097257536, 4559958550.0], [183.057249262756, 17431309.0], [184.046358120662, 106511561.0], [184.050443416, 414898624.0], [185.026407772471, 30996555.0], [185.043991660752, 154888217.0], [185.050867499577, 29446895.0], [185.062853536402, 75038250.0], [186.047199218887, 20807119.0], [191.037148572664, 28320845.0], [191.05526102196, 16327982.0], [195.094677873356, 7614346.0], [197.059793589486, 8688331.0], [201.039634295494, 20060252.0], [201.057764327742, 27419375.0], [211.041705745044, 1447339674.0], [212.041045979022, 25597653.0], [212.046025666707, 122581545.0], [213.021020474351, 91489413.0], [213.0391072084, 57195084.0], [214.144261002848, 35457490.0], [215.05549778228, 201625005.0], [215.091952078065, 46374386.0], [216.055525333011, 17909976.0], [217.03448664281, 74746711.0], [217.052170715974, 20626232.0], [218.071997852185, 19993432.0], [219.067881752754, 18067688.0], [222.082854522646, 135778814.0], [223.081182745765, 99300044.0], [223.08893130958, 16433468.0], [229.071095584099, 18581195.0], [232.085631037087, 26441905.0], [233.083493178908, 22919204.0], [237.114642446406, 27809453.0], [239.094719461519, 123875816.0], [240.093989220693, 10465340.0], [241.091358474241, 15998965.0], [243.050410724226, 30433441.0], [244.094291460025, 51273034.0], [245.029458131547, 23650783.0], [245.102463054765, 410722160.0], [246.103646000958, 29809430.0], [254.113905808742, 22337484.0], [257.066031671279, 2765507323.0], [258.06825165759, 197732377.0], [259.045756297035, 43018820.0], [259.063114651546, 129205654.0], [259.070275285318, 18682083.0], [259.081366811747, 116924177.0], [259.141876089913, 14942245.0], [260.066192507073, 34929695.0], [271.082012120742, 19885715.0], [271.984081051135, 9431717.0], [272.089691979189, 22169503.0], [273.079719357873, 78308182.0], [273.097313808265, 16543374969.0], [273.118950007375, 92869850.0], [274.099806030141, 2287536735.0], [274.217141933613, 13039644.0], [275.076294945676, 7983986.0], [275.094216227449, 981222446.0], [275.102436109944, 129418610.0], [276.099267515345, 122244937.0], [277.090215982851, 33999808.0], [285.061379459212, 303738160.0], [286.062906536822, 68620774.0], [287.040073409788, 51679456.0], [291.090077299697, 14024565.0], [301.092508128805, 68301704.0], [303.125948109573, 351901308.0], [304.126475755685, 52106541.0], [305.105961546843, 74641578.0], [305.141578526376, 704639078.0], [306.106418430419, 10669352.0], [306.142348989784, 108317196.0], [307.137660131412, 71896338.0], [319.121110115292, 121722887.0], [320.121965587385, 18034460.0], [331.085397367351, 45683149.0], [331.120777785729, 82200798.0], [333.100808283225, 57324043.0], [334.101214968996, 15734107.0], [345.136450879654, 36564648.0], [347.116266654718, 1786077575.0], [348.117170455813, 502372522.0], [349.111470583401, 192929894.0], [350.114867228446, 38403869.0], [363.147239489188, 501421400.0], [364.14867021705, 132299410.0], [365.143392649651, 42979349.0], [373.13035299357, 19528621.0], [375.111094687722, 568049382.0], [376.111995370639, 271597888.0], [377.106990479324, 108165315.0], [378.108779821015, 22975281.0], [420.247671297531, 27440183.0], [421.171688653814, 10506179.0], [437.166396736386, 13112392.0], [465.161043379028, 95478801.0], [466.161597834963, 34006381.0], [467.158862655379, 15850483.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "154", "compound_name": "C002", "retention_time": 290.89, "retention_index": 1915.052083, "peaks_json": [[74.0420834639321, 120682786.0], [80.0494750602472, 12339346.0], [82.0107698705264, 8113847.0], [82.0525502295731, 60894902.0], [82.0651194565621, 69447188.0], [83.0311632951016, 17182147.0], [83.0603552165549, 26106020.0], [85.046840423611, 36500190.0], [86.0420827109742, 437807591.0], [87.0453942386005, 61802493.0], [88.0577103462022, 126672522.0], [92.0526600111699, 12421233.0], [94.0651670460976, 18848709.0], [96.0263813762539, 14381972.0], [97.0468986440212, 15794212.0], [98.0421044995257, 61798780.0], [99.06249129056, 8628267.0], [100.003287517863, 26090881.0], [104.052665196453, 62263260.0], [106.068269556965, 10590759.0], [106.894750634963, 10256492.0], [108.892711554142, 11334123.0], [108.910444165148, 11643908.0], [110.042107118335, 36696327.0], [110.908343397409, 13030309.0], [112.057747931751, 202767274.0], [113.023768186909, 24015489.0], [113.060990726567, 11748906.0], [114.073420371446, 118499512.0], [116.034576517123, 25573830.0], [118.013833408793, 16053275.0], [124.057702695463, 27174358.0], [125.053020535183, 10497273.0], [126.073371777015, 116026001.0], [128.089034552709, 1076874098.0], [129.088615400632, 49671667.0], [129.092275725785, 64644162.0], [130.050240665132, 211482345.0], [130.085929598478, 31261544.0], [131.050293706342, 20915133.0], [132.02961924114, 104192915.0], [132.047128086909, 12094980.0], [132.066113699847, 16131826.0], [136.941688061638, 81146638.0], [138.073445775264, 23634965.0], [138.939710087807, 74853849.0], [139.0686036981, 52754759.0], [139.081144509926, 34483099.0], [140.08899268638, 293228811.0], [141.092347928277, 65071812.0], [146.081595655039, 145607206.0], [147.080815648938, 17595931.0], [151.068736822218, 10434254.0], [153.084293111734, 142395683.0], [154.067420851191, 38774968.0], [154.084420613659, 52714657.0], [154.091894366848, 8040303517.0], [154.099503530777, 38324808.0], [154.104655547101, 443159050.0], [155.091615331178, 372481990.0], [155.099727288506, 1310679140.0], [155.10781250826, 49431503.0], [155.112254523726, 44722686.0], [156.105471106688, 166859587.0], [156.120166450827, 7207510907.0], [156.127862778166, 41072907.0], [157.097093417462, 32026839.0], [157.121496619714, 926586633.0], [158.099385920317, 12616679.0], [158.124946605491, 234352340.0], [160.097096389934, 45502811.0], [164.094075508998, 34423231.0], [165.084107046349, 8145865.0], [166.079422233971, 178017216.0], [166.104685302363, 80292109.0], [167.07871269313, 4507534.0], [167.082828184413, 13060281.0], [167.099713290459, 33540976.0], [168.058648244495, 5700201.0], [168.083785856497, 48614668.0], [170.082445253861, 28135897.0], [170.099553031307, 28093003.0], [174.076517369154, 49839977.0], [174.103640753562, 66052643.0], [174.112663155196, 5611399476.0], [175.112170691358, 833424254.0], [176.109466908977, 366520262.0], [176.115493491049, 47516513.0], [184.09719460417, 42599922.0], [186.112626331526, 117291912.0], [187.108107044473, 22347464.0], [194.0743897508, 8637337.0], [198.113011436307, 16774760.0], [200.128530660802, 474547422.0], [201.076108377723, 46006626.0], [201.127096169995, 52130161.0], [202.071563374098, 11705583.0], [202.125165445139, 33637559.0], [208.08987892552, 12797967.0], [211.10767888855, 43890336.0], [212.12878309912, 45875600.0], [213.13636807691, 35030810.0], [214.107807984073, 285748748.0], [215.091931295473, 234180262.0], [215.110674585538, 36705109.0], [216.104580934199, 20836364.0], [223.108076558568, 11023160.0], [225.123655999268, 36876138.0], [226.13153622958, 230503051.0], [227.13043943876, 10085174.0], [228.123249098843, 71535895.0], [228.159905893646, 362434420.0], [229.161937176139, 38367663.0], [230.11510202532, 1523196176.0], [230.139090546109, 293710971.0], [230.156245628046, 45899538.0], [231.116370377997, 120829979.0], [238.119217265137, 947506152.0], [239.121427840401, 63610601.0], [239.139249070531, 39299143.0], [240.099210617648, 7249600.0], [240.115927718166, 52952233.0], [240.123288794265, 76462964.0], [241.118888018358, 41168985.0], [243.170568177597, 125330108.0], [244.154610797799, 67993804.0], [254.129501750287, 22468081.0], [254.15027250779, 3541758949.0], [254.166344878179, 23375802.0], [255.134464422483, 9943127.0], [255.153455142685, 389823786.0], [255.17059633608, 62094050.0], [256.146875761737, 243800132.0], [257.113547269649, 157019561.0], [257.15089582724, 26466261.0], [267.116330800132, 19910509.0], [272.149988875225, 105632286.0], [273.158421055509, 86183840.0], [274.146840544661, 38353426.0], [302.178660705055, 15925694.0], [304.15803854925, 24147305.0], [313.158276970897, 15473630.0], [317.225363435622, 262506151.0], [318.226361789138, 56804918.0], [319.222337550035, 23286345.0], [328.168552290245, 125300682.0], [329.189024733197, 158066255.0], [338.153719073072, 54058937.0], [339.154593618751, 14921199.0], [356.163893265203, 202635184.0], [357.165536021859, 53046367.0], [358.15756032522, 10878972.0], [371.186890075188, 108573235.0], [372.188435718142, 25975848.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "135", "compound_name": "C003", "retention_time": 319.68, "retention_index": 2069.333333, "peaks_json": [[79.7880892478518, 18841042.0], [81.0447736395215, 11849310.0], [82.0287915205732, 8641431.0], [83.049137600019, 33038328.0], [84.0525192390775, 7478871.0], [87.0553285125512, 74200004.0], [89.0417142929142, 74233823.0], [90.0370022508945, 13992895.0], [91.0210436941179, 2390862.0], [93.044785299243, 7452819.0], [94.0525975127288, 10453244.0], [96.0444253536972, 10903036.0], [99.0553397906279, 10231908.0], [105.044808242391, 6408829.0], [107.052294660788, 6242866.0], [109.039650121962, 5568695.0], [110.047462837666, 5061668.0], [111.055323802391, 5873056.0], [112.039298026444, 3965753.0], [112.063146344341, 6515958.0], [113.052882942859, 8276419.0], [113.070935069309, 6091506.0], [116.06489332999, 7651769.0], [117.052272989142, 3424764.0], [119.060398059581, 5015688.0], [123.055298722957, 6914458.0], [126.036934304886, 7725659.0], [127.068555548084, 6308443.0], [129.036692025662, 122379411.0], [129.065799497037, 22459026.0], [129.072869578599, 357742590.0], [129.084157333304, 8540678.0], [130.068355771428, 19512498.0], [130.072660895986, 17001807.0], [130.076400507348, 21643851.0], [131.076042114677, 42394426.0], [132.075235945687, 15098771.0], [132.083789835617, 26794170.0], [137.070988883611, 9859706.0], [138.05493224095, 3165654.0], [139.051175003371, 7069320.0], [141.047778003792, 23946731.0], [141.065923570004, 9330027.0], [142.055705069575, 6974963.0], [144.08382621206, 24138104.0], [152.052612709208, 12445682.0], [153.047862201653, 13551007.0], [153.06050104986, 5683251.0], [154.031798596314, 9702495.0], [154.068135836281, 22462918.0], [155.063488378907, 17345256.0], [157.067778706704, 305000842.0], [157.079041955576, 23421863.0], [158.063049350607, 79873894.0], [158.071192154163, 24230537.0], [158.087223744981, 44233946.0], [159.066220496597, 14412715.0], [159.094678886574, 63040570.0], [167.063455325892, 21288707.0], [169.079013983553, 42107910.0], [170.063237400093, 16300891.0], [175.083575347646, 36260729.0], [178.068296395536, 5176174.0], [179.081486447783, 7029930.0], [180.047488487863, 6887272.0], [181.079036591706, 29074392.0], [182.087014052977, 13760713.0], [182.099591005081, 6217729.0], [184.078890320729, 22831122.0], [185.110259256924, 10498695.0], [186.094277657113, 33629523.0], [191.072955515118, 17861044.0], [194.099507858777, 7280353.0], [195.09471415495, 25188698.0], [196.078795602271, 6238390.0], [196.102396694031, 10925562.0], [199.08955397795, 9152031.0], [201.105247648349, 119861528.0], [201.112359610286, 31839556.0], [205.107609165375, 288674074.0], [206.107497510189, 35502636.0], [207.09499264929, 14009572.0], [207.103984365352, 24028098.0], [209.11035836202, 11298196.0], [210.094325451895, 13575347.0], [211.089848595549, 23856594.0], [212.097009756898, 13775311.0], [213.105228486782, 73929890.0], [219.09527736534, 8505195.0], [221.074300407885, 14508487.0], [225.105533091326, 19016199.0], [233.102475979575, 15389167.0], [242.10246806473, 19687380.0], [242.126657609235, 11066324.0], [243.134206462776, 50646552.0], [244.119452816047, 30022076.0], [245.114820894281, 11088338.0], [254.102870594529, 5350655.0], [255.134441237269, 46732255.0], [269.113908264442, 46534893.0], [270.134437529958, 7090136.0], [271.128972048701, 37425633.0], [273.144669229945, 9722721.0], [274.128730992046, 139451474.0], [275.131908166958, 15282348.0], [284.113416878425, 8739042.0], [284.137011207473, 19427028.0], [301.139887685895, 13069124.0], [303.156554156078, 27321286.0], [309.144715592211, 11863564.0], [315.155169787866, 65230453.0], [319.157101342607, 733557628.0], [320.158352325734, 176280305.0], [321.153241677135, 74811478.0], [322.157191869663, 33601762.0], [327.155355207603, 17725445.0], [333.166397555812, 53890077.0], [334.168322787397, 15415305.0], [360.184205186806, 23337977.0], [374.163526061853, 21552675.0], [399.195205285978, 19867111.0], [401.174241468972, 35504809.0], [417.205717817748, 23250105.0], [417.241711757457, 19573381.0], [418.207654920137, 17403027.0], [418.243205616146, 12152742.0], [475.229231161579, 2756806.0], [489.245871828029, 38098072.0], [490.247019499098, 8845886.0], [491.244269926889, 10775524.0], [523.250368109965, 33514393.0], [579.297280589764, 6860747.0], [595.292757936577, 18386300.0], [596.292128391308, 11382024.0], [597.290217290809, 5672650.0]]}], "queries": [{"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "160", "compound_name": "C001", "retention_time": 268.99, "retention_index": 1800.989583, "peaks_json": [[72.0389617714179, 56416115.0], [76.0256553376053, 49220925.0], [76.0295086554853, 17884882.0], [77.0053275563467, 26589154.0], [83.0127800769552, 72764369.0], [83.031134902227, 10179311.0], [86.7773291870617, 23734479.0], [87.0624748029292, 7498889.0], [93.7759098981009, 12284319.0], [97.0468722156908, 49324192.0], [99.0260406168298, 118701269.0], [103.002983736029, 18397693.0], [106.894754414816, 8004841.0], [111.007632749245, 107433124.0], [117.018501739727, 52467543.0], [131.034273710906, 359133132.0], [133.013526291087, 493499083.0], [133.031172492717, 17650343.0], [135.01033343891, 29110842.0], [135.029247366931, 21569969.0], [135.046364355946, 10818621.0], [136.941594609304, 50570227.0], [138.939618370595, 53903907.0], [139.002532294836, 49931624.0], [139.056768289213, 98175121.0], [141.036538750422, 115707572.0], [141.084158860874, 74023269.0], [142.104641843961, 441884594.0], [143.015834635052, 48987316.0], [143.052340331432, 420396997.0], [143.10428859825, 31762860.0], [143.107947705172, 44080773.0], [145.049469553608, 40966670.0], [147.065597668017, 3426705457.0], [148.066687703799, 456715218.0], [149.044686744287, 2485055493.0], [149.051982158561, 15135407.0], [149.062214633403, 244773900.0], [149.068434618167, 23246006.0], [150.04583614918, 369731636.0], [150.064532557665, 20279235.0], [151.023931616767, 305971501.0], [151.041613361558, 216314524.0], [152.023573104507, 39184709.0], [155.052170983022, 14728905.0], [157.031392134453, 61582084.0], [157.049811244805, 28679691.0], [159.046994608899, 9542515.0], [159.112043200462, 43124161.0], [163.096936467212, 259054581.0], [164.096242459652, 39496478.0], [165.093540352647, 75534890.0], [167.05522365918, 82592725.0], [168.054993436637, 9530750.0], [169.031329681702, 63326558.0], [171.010634911705, 74220303.0], [173.044685418755, 35853332.0], [177.039641177724, 20626924.0], [183.047097257536, 4559958550.0], [183.057249262756, 17431309.0], [184.046358120662, 106511561.0], [184.050443416, 414898624.0], [185.026407772471, 30996555.0], [185.043991660752, 154888217.0], [185.050867499577, 29446895.0], [185.062853536402, 75038250.0], [186.047199218887, 20807119.0], [191.037148572664, 28320845.0], [191.05526102196, 16327982.0], [195.094677873356, 7614346.0], [197.059793589486, 8688331.0], [201.039634295494, 20060252.0], [201.057764327742, 27419375.0], [211.041705745044, 1447339674.0], [212.041045979022, 25597653.0], [212.046025666707, 122581545.0], [213.021020474351, 91489413.0], [213.0391072084, 57195084.0], [214.144261002848, 35457490.0], [215.05549778228, 201625005.0], [215.091952078065, 46374386.0], [216.055525333011, 17909976.0], [217.03448664281, 74746711.0], [217.052170715974, 20626232.0], [218.071997852185, 19993432.0], [219.067881752754, 18067688.0], [222.082854522646, 135778814.0], [223.081182745765, 99300044.0], [223.08893130958, 16433468.0], [229.071095584099, 18581195.0], [232.085631037087, 26441905.0], [233.083493178908, 22919204.0], [237.114642446406, 27809453.0], [239.094719461519, 123875816.0], [240.093989220693, 10465340.0], [241.091358474241, 15998965.0], [243.050410724226, 30433441.0], [244.094291460025, 51273034.0], [245.029458131547, 23650783.0], [245.102463054765, 410722160.0], [246.103646000958, 29809430.0], [254.113905808742, 22337484.0], [257.066031671279, 2765507323.0], [258.06825165759, 197732377.0], [259.045756297035, 43018820.0], [259.063114651546, 129205654.0], [259.070275285318, 18682083.0], [259.081366811747, 116924177.0], [259.141876089913, 14942245.0], [260.066192507073, 34929695.0], [271.082012120742, 19885715.0], [271.984081051135, 9431717.0], [272.089691979189, 22169503.0], [273.079719357873, 78308182.0], [273.097313808265, 16543374969.0], [273.118950007375, 92869850.0], [274.099806030141, 2287536735.0], [274.217141933613, 13039644.0], [275.076294945676, 7983986.0], [275.094216227449, 981222446.0], [275.102436109944, 129418610.0], [276.099267515345, 122244937.0], [277.090215982851, 33999808.0], [285.061379459212, 303738160.0], [286.062906536822, 68620774.0], [287.040073409788, 51679456.0], [291.090077299697, 14024565.0], [301.092508128805, 68301704.0], [303.125948109573, 351901308.0], [304.126475755685, 52106541.0], [305.105961546843, 74641578.0], [305.141578526376, 704639078.0], [306.106418430419, 10669352.0], [306.142348989784, 108317196.0], [307.137660131412, 71896338.0], [319.121110115292, 121722887.0], [320.121965587385, 18034460.0], [331.085397367351, 45683149.0], [331.120777785729, 82200798.0], [333.100808283225, 57324043.0], [334.101214968996, 15734107.0], [345.136450879654, 36564648.0], [347.116266654718, 1786077575.0], [348.117170455813, 502372522.0], [349.111470583401, 192929894.0], [350.114867228446, 38403869.0], [363.147239489188, 501421400.0], [364.14867021705, 132299410.0], [365.143392649651, 42979349.0], [373.13035299357, 19528621.0], [375.111094687722, 568049382.0], [376.111995370639, 271597888.0], [377.106990479324, 108165315.0], [378.108779821015, 22975281.0], [420.247671297531, 27440183.0], [421.171688653814, 10506179.0], [437.166396736386, 13112392.0], [465.161043379028, 95478801.0], [466.161597834963, 34006381.0], [467.158862655379, 15850483.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "154", "compound_name": "C002", "retention_time": 290.89, "retention_index": 1915.052083, "peaks_json": [[74.0420834639321, 120682786.0], [80.0494750602472, 12339346.0], [82.0107698705264, 8113847.0], [82.0525502295731, 60894902.0], [82.0651194565621, 69447188.0], [83.0311632951016, 17182147.0], [83.0603552165549, 26106020.0], [85.046840423611, 36500190.0], [86.0420827109742, 437807591.0], [87.0453942386005, 61802493.0], [88.0577103462022, 126672522.0], [92.0526600111699, 12421233.0], [94.0651670460976, 18848709.0], [96.0263813762539, 14381972.0], [97.0468986440212, 15794212.0], [98.0421044995257, 61798780.0], [99.06249129056, 8628267.0], [100.003287517863, 26090881.0], [104.052665196453, 62263260.0], [106.068269556965, 10590759.0], [106.894750634963, 10256492.0], [108.892711554142, 11334123.0], [108.910444165148, 11643908.0], [110.042107118335, 36696327.0], [110.908343397409, 13030309.0], [112.057747931751, 202767274.0], [113.023768186909, 24015489.0], [113.060990726567, 11748906.0], [114.073420371446, 118499512.0], [116.034576517123, 25573830.0], [118.013833408793, 16053275.0], [124.057702695463, 27174358.0], [125.053020535183, 10497273.0], [126.073371777015, 116026001.0], [128.089034552709, 1076874098.0], [129.088615400632, 49671667.0], [129.092275725785, 64644162.0], [130.050240665132, 211482345.0], [130.085929598478, 31261544.0], [131.050293706342, 20915133.0], [132.02961924114, 104192915.0], [132.047128086909, 12094980.0], [132.066113699847, 16131826.0], [136.941688061638, 81146638.0], [138.073445775264, 23634965.0], [138.939710087807, 74853849.0], [139.0686036981, 52754759.0], [139.081144509926, 34483099.0], [140.08899268638, 293228811.0], [141.092347928277, 65071812.0], [146.081595655039, 145607206.0], [147.080815648938, 17595931.0], [151.068736822218, 10434254.0], [153.084293111734, 142395683.0], [154.067420851191, 38774968.0], [154.084420613659, 52714657.0], [154.091894366848, 8040303517.0], [154.099503530777, 38324808.0], [154.104655547101, 443159050.0], [155.091615331178, 372481990.0], [155.099727288506, 1310679140.0], [155.10781250826, 49431503.0], [155.112254523726, 44722686.0], [156.105471106688, 166859587.0], [156.120166450827, 7207510907.0], [156.127862778166, 41072907.0], [157.097093417462, 32026839.0], [157.121496619714, 926586633.0], [158.099385920317, 12616679.0], [158.124946605491, 234352340.0], [160.097096389934, 45502811.0], [164.094075508998, 34423231.0], [165.084107046349, 8145865.0], [166.079422233971, 178017216.0], [166.104685302363, 80292109.0], [167.07871269313, 4507534.0], [167.082828184413, 13060281.0], [167.099713290459, 33540976.0], [168.058648244495, 5700201.0], [168.083785856497, 48614668.0], [170.082445253861, 28135897.0], [170.099553031307, 28093003.0], [174.076517369154, 49839977.0], [174.103640753562, 66052643.0], [174.112663155196, 5611399476.0], [175.112170691358, 833424254.0], [176.109466908977, 366520262.0], [176.115493491049, 47516513.0], [184.09719460417, 42599922.0], [186.112626331526, 117291912.0], [187.108107044473, 22347464.0], [194.0743897508, 8637337.0], [198.113011436307, 16774760.0], [200.128530660802, 474547422.0], [201.076108377723, 46006626.0], [201.127096169995, 52130161.0], [202.071563374098, 11705583.0], [202.125165445139, 33637559.0], [208.08987892552, 12797967.0], [211.10767888855, 43890336.0], [212.12878309912, 45875600.0], [213.13636807691, 35030810.0], [214.107807984073, 285748748.0], [215.091931295473, 234180262.0], [215.110674585538, 36705109.0], [216.104580934199, 20836364.0], [223.108076558568, 11023160.0], [225.123655999268, 36876138.0], [226.13153622958, 230503051.0], [227.13043943876, 10085174.0], [228.123249098843, 71535895.0], [228.159905893646, 362434420.0], [229.161937176139, 38367663.0], [230.11510202532, 1523196176.0], [230.139090546109, 293710971.0], [230.156245628046, 45899538.0], [231.116370377997, 120829979.0], [238.119217265137, 947506152.0], [239.121427840401, 63610601.0], [239.139249070531, 39299143.0], [240.099210617648, 7249600.0], [240.115927718166, 52952233.0], [240.123288794265, 76462964.0], [241.118888018358, 41168985.0], [243.170568177597, 125330108.0], [244.154610797799, 67993804.0], [254.129501750287, 22468081.0], [254.15027250779, 3541758949.0], [254.166344878179, 23375802.0], [255.134464422483, 9943127.0], [255.153455142685, 389823786.0], [255.17059633608, 62094050.0], [256.146875761737, 243800132.0], [257.113547269649, 157019561.0], [257.15089582724, 26466261.0], [267.116330800132, 19910509.0], [272.149988875225, 105632286.0], [273.158421055509, 86183840.0], [274.146840544661, 38353426.0], [302.178660705055, 15925694.0], [304.15803854925, 24147305.0], [313.158276970897, 15473630.0], [317.225363435622, 262506151.0], [318.226361789138, 56804918.0], [319.222337550035, 23286345.0], [328.168552290245, 125300682.0], [329.189024733197, 158066255.0], [338.153719073072, 54058937.0], [339.154593618751, 14921199.0], [356.163893265203, 202635184.0], [357.165536021859, 53046367.0], [358.15756032522, 10878972.0], [371.186890075188, 108573235.0], [372.188435718142, 25975848.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "135", "compound_name": "C003", "retention_time": 319.68, "retention_index": 2069.333333, "peaks_json": [[79.7880892478518, 18841042.0], [81.0447736395215, 11849310.0], [82.0287915205732, 8641431.0], [83.049137600019, 33038328.0], [84.0525192390775, 7478871.0], [87.0553285125512, 74200004.0], [89.0417142929142, 74233823.0], [90.0370022508945, 13992895.0], [91.0210436941179, 2390862.0], [93.044785299243, 7452819.0], [94.0525975127288, 10453244.0], [96.0444253536972, 10903036.0], [99.0553397906279, 10231908.0], [105.044808242391, 6408829.0], [107.052294660788, 6242866.0], [109.039650121962, 5568695.0], [110.047462837666, 5061668.0], [111.055323802391, 5873056.0], [112.039298026444, 3965753.0], [112.063146344341, 6515958.0], [113.052882942859, 8276419.0], [113.070935069309, 6091506.0], [116.06489332999, 7651769.0], [117.052272989142, 3424764.0], [119.060398059581, 5015688.0], [123.055298722957, 6914458.0], [126.036934304886, 7725659.0], [127.068555548084, 6308443.0], [129.036692025662, 122379411.0], [129.065799497037, 22459026.0], [129.072869578599, 357742590.0], [129.084157333304, 8540678.0], [130.068355771428, 19512498.0], [130.072660895986, 17001807.0], [130.076400507348, 21643851.0], [131.076042114677, 42394426.0], [132.075235945687, 15098771.0], [132.083789835617, 26794170.0], [137.070988883611, 9859706.0], [138.05493224095, 3165654.0], [139.051175003371, 7069320.0], [141.047778003792, 23946731.0], [141.065923570004, 9330027.0], [142.055705069575, 6974963.0], [144.08382621206, 24138104.0], [152.052612709208, 12445682.0], [153.047862201653, 13551007.0], [153.06050104986, 5683251.0], [154.031798596314, 9702495.0], [154.068135836281, 22462918.0], [155.063488378907, 17345256.0], [157.067778706704, 305000842.0], [157.079041955576, 23421863.0], [158.063049350607, 79873894.0], [158.071192154163, 24230537.0], [158.087223744981, 44233946.0], [159.066220496597, 14412715.0], [159.094678886574, 63040570.0], [167.063455325892, 21288707.0], [169.079013983553, 42107910.0], [170.063237400093, 16300891.0], [175.083575347646, 36260729.0], [178.068296395536, 5176174.0], [179.081486447783, 7029930.0], [180.047488487863, 6887272.0], [181.079036591706, 29074392.0], [182.087014052977, 13760713.0], [182.099591005081, 6217729.0], [184.078890320729, 22831122.0], [185.110259256924, 10498695.0], [186.094277657113, 33629523.0], [191.072955515118, 17861044.0], [194.099507858777, 7280353.0], [195.09471415495, 25188698.0], [196.078795602271, 6238390.0], [196.102396694031, 10925562.0], [199.08955397795, 9152031.0], [201.105247648349, 119861528.0], [201.112359610286, 31839556.0], [205.107609165375, 288674074.0], [206.107497510189, 35502636.0], [207.09499264929, 14009572.0], [207.103984365352, 24028098.0], [209.11035836202, 11298196.0], [210.094325451895, 13575347.0], [211.089848595549, 23856594.0], [212.097009756898, 13775311.0], [213.105228486782, 73929890.0], [219.09527736534, 8505195.0], [221.074300407885, 14508487.0], [225.105533091326, 19016199.0], [233.102475979575, 15389167.0], [242.10246806473, 19687380.0], [242.126657609235, 11066324.0], [243.134206462776, 50646552.0], [244.119452816047, 30022076.0], [245.114820894281, 11088338.0], [254.102870594529, 5350655.0], [255.134441237269, 46732255.0], [269.113908264442, 46534893.0], [270.134437529958, 7090136.0], [271.128972048701, 37425633.0], [273.144669229945, 9722721.0], [274.128730992046, 139451474.0], [275.131908166958, 15282348.0], [284.113416878425, 8739042.0], [284.137011207473, 19427028.0], [301.139887685895, 13069124.0], [303.156554156078, 27321286.0], [309.144715592211, 11863564.0], [315.155169787866, 65230453.0], [319.157101342607, 733557628.0], [320.158352325734, 176280305.0], [321.153241677135, 74811478.0], [322.157191869663, 33601762.0], [327.155355207603, 17725445.0], [333.166397555812, 53890077.0], [334.168322787397, 15415305.0], [360.184205186806, 23337977.0], [374.163526061853, 21552675.0], [399.195205285978, 19867111.0], [401.174241468972, 35504809.0], [417.205717817748, 23250105.0], [417.241711757457, 19573381.0], [418.207654920137, 17403027.0], [418.243205616146, 12152742.0], [475.229231161579, 2756806.0], [489.245871828029, 38098072.0], [490.247019499098, 8845886.0], [491.244269926889, 10775524.0], [523.250368109965, 33514393.0], [579.297280589764, 6860747.0], [595.292757936577, 18386300.0], [596.292128391308, 11382024.0], [597.290217290809, 5672650.0]]}], "n_row": 3, "n_col": 3, "row": [0, 0, 1, 1, 1, 2, 2], "col": [0, 1, 0, 1, 2, 1, 2], "data": [[0.9999999999999994, 160, 1.0], [0.009949950543146832, 45, 1.0], [0.009949950543146832, 45, 1.0], [1.0, 154, 1.0], [0.051811021915120416, 49, 1.0], [0.051811021915120416, 49, 1.0], [1.0000000000000002, 135, 1.0]], "dtype": [["CosineGreedy_score", "<f8"], ["CosineGreedy_matches", "<i8"], ["MetadataMatch_MetadataMatch", "<f8"]]} \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/formatter/test4_formatted.tsv Tue Jun 27 14:25:01 2023 +0000 @@ -0,0 +1,11916 @@ +query reference NeutralLossesCosine_score NeutralLossesCosine_matches +Perylene Perylene 1.0 16 +Phenanthrene Perylene 0.7594055481290253 6 +Anthracene Perylene 0.7816811045895042 6 +Acenaphthene Perylene 0.5690164471890379 5 +Fluoranthene Perylene 0.8546237198996057 7 +Pyrene Perylene 0.8185192159559384 5 +para-Terphenyl Perylene 0.7343454316376467 7 +Benzo[b]naphtho[2,1-d]thiophene Perylene 0.6425661177089488 2 +2,3-Benzofluorene Perylene 0.2525670085697937 6 +Benzofluoranthene Perylene 0.8938819006775962 10 +Benzo(k)fluoranthene Perylene 0.985274599682159 13 +Indeno[1,2,3-cd]pyrene Perylene 0.7922540002305708 7 +Dibenzanthracene Perylene 0.8172966984973474 9 +Benzophenone Perylene 0.08849313203633093 3 +4-Methylbenzophenone Perylene 0.0040900408841154 2 +2,6-Dichloro-4-nitroaniline Perylene 0.06076643210788908 4 +1-Methylphenanthrene Perylene 0.42348807105444636 7 +Triclosan Perylene 0.029360869411532375 4 +Drometrizole Perylene 0.0587027706971795 2 +Enzacamene Perylene 0.11863743194394825 7 +2,2',3,4,5,5',6-Heptachlorobiphenyl Perylene 0.001966468710916666 2 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Perylene 0.000764358229746351 1 +beta-Hexachlorocyclohexane Perylene 0.008413733301153947 2 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Perylene 0.0005491770202375849 1 +Lindane Perylene 0.0008209590469777335 1 +delta-Hexachlorocyclohexane Perylene 0.0005388743414914208 1 +epsilon-Hexachlorocyclohexane Perylene 0.0006026403861762904 1 +Pentachlorobenzene Perylene 0.019757127107049986 2 +Hexachlorobenzene Perylene 0.0022473490727107207 1 +2,4'-Dichlorodiphenyldichloroethane Perylene 0.013157945063149563 2 +2,4'-Dichlorodiphenyltrichloroethane Perylene 0.013347565755229026 3 +2,2',4,5,5'-Pentachlorobiphenyl Perylene 0.0003958854222256223 1 +2,2',3,4,4',5'-Hexachlorobiphenyl Perylene 0.0005077696302166955 1 +2,2',4,4',5,5'-Hexachlorobiphenyl Perylene 0.07521910915424485 4 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Perylene 0.0014636617538366383 2 +2,2',5,5'-Tetrachlorobiphenyl Perylene 0.00042116604751712907 1 +2,2',3,4',5-Pentachlorobiphenyl Perylene 0.00072829765065908 1 +2,3,3',4,5,6-Hexachlorobiphenyl Perylene 0.0005346121023576851 1 +2,3,3',4',5,5',6-Heptachlorobiphenyl Perylene 0.0005961644717473801 1 +trans-Prallethrin Perylene 0.0013033208643460548 1 +Fenpropathrin Perylene 0.022271646454031933 2 +Chlorpyrifos oxon Perylene 0.036296460167888005 9 +Transfluthrin Perylene 0.018431113763733808 3 +cis-Cyfluthrin_isomer2 Perylene 0.015875450516702534 2 +trans-Cyfluthrin_Isomer2 Perylene 0.0057284317883735565 1 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Perylene 0.35713628898895355 2 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Perylene 0.6004738760543434 4 +Estragole Perylene 0.1274354945159494 3 +Benzyl salicylate Perylene 0.0025487592367612172 1 +Eucalyptol Perylene 0.0014044497521836833 1 +Coumarin Perylene 0.06516422811768255 1 +Limonene Perylene 0.00249747607765285 2 +Isomethyl-alpha-ionone Perylene 0.029962167865351642 2 +delta-Iraldeine Perylene 0.010722361197213872 4 +Safrole Perylene 0.0653442903989148 4 +Cashmeran Perylene 0.029760402289703447 5 +Celestolide Perylene 0.00632853603000457 3 +Phantolide Perylene 0.005171685189631448 3 +Thiobencarb Perylene 0.005102702742696307 1 +Isoprocarb Perylene 0.012488960236250022 1 +Linuron Perylene 0.010317618084000975 1 +Metobromuron Perylene 0.007456310296289823 2 +Monolinuron Perylene 0.015775168176517546 3 +Pirimicarb Perylene 0.005765295246724256 1 +Boscalid Perylene 0.00321731217654157 2 +Butafenacil Perylene 0.002533257463670457 1 +Myclobutanil Perylene 0.0015717545649436182 1 +Terbumeton Perylene 0.012379273705355584 5 +Rotenone Perylene 0.0044024783401794935 2 +Enilconazole Perylene 0.002087916382540429 1 +Acibenzolar-S-methyl Perylene 0.003087426600635205 1 +Buprofezin Perylene 0.0016122911027146008 1 +Ethofumesate Perylene 0.002652615111824328 1 +Fenamidone Perylene 0.003528882271834487 1 +Perylene Phenanthrene 0.7594055481290253 6 +Phenanthrene Phenanthrene 1.0 16 +Anthracene Phenanthrene 0.9897142505908239 15 +Acenaphthene Phenanthrene 0.6571229969939844 6 +Fluoranthene Phenanthrene 0.842765111352694 8 +Pyrene Phenanthrene 0.8105658028437482 7 +para-Terphenyl Phenanthrene 0.705729359839171 7 +Benzo[b]naphtho[2,1-d]thiophene Phenanthrene 0.597358886712667 2 +2,3-Benzofluorene Phenanthrene 0.4289963469600869 7 +Benzofluoranthene Phenanthrene 0.7379328461377302 5 +Benzo(k)fluoranthene Phenanthrene 0.7696885070245307 7 +Indeno[1,2,3-cd]pyrene Phenanthrene 0.6580996660569725 6 +Dibenzanthracene Phenanthrene 0.675673376446657 6 +Benzophenone Phenanthrene 0.1720257687022884 3 +4-Methylbenzophenone Phenanthrene 0.017013255636244982 4 +2,4,6-Tribromophenol Phenanthrene 0.005434303132218305 2 +2,6-Dichloro-4-nitroaniline Phenanthrene 0.09388409497296325 4 +1-Methylphenanthrene Phenanthrene 0.5603780388487376 7 +Triclosan Phenanthrene 0.007388780812428837 2 +Drometrizole Phenanthrene 0.11831191754167883 2 +Enzacamene Phenanthrene 0.039529811766389394 8 +2,2',3,4,5,5',6-Heptachlorobiphenyl Phenanthrene 0.0049267974326273915 2 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Phenanthrene 0.0016375028841747708 1 +beta-Hexachlorocyclohexane Phenanthrene 0.06895826640552262 4 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Phenanthrene 0.00019500908263493053 1 +epsilon-Hexachlorocyclohexane Phenanthrene 0.00020276587932742637 1 +Pentachlorobenzene Phenanthrene 0.02157551324501777 2 +Hexachlorobenzene Phenanthrene 0.0015291935133674253 1 +2,4'-Dichlorodiphenyldichloroethane Phenanthrene 0.042599118853282325 3 +2,4'-Dichlorodiphenyltrichloroethane Phenanthrene 0.008773776036596565 2 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Phenanthrene 0.013190131406209626 2 +2,2',4,4',5,5'-Hexachlorobiphenyl Phenanthrene 0.041420121381009554 4 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Phenanthrene 0.0024710004403069264 2 +trans-Prallethrin Phenanthrene 0.0007854377313467713 2 +cis-Tetramethrin Phenanthrene 0.006232702850984442 1 +Fenpropathrin Phenanthrene 0.001293556027963115 1 +Deltamethrin Phenanthrene 0.003951730965826062 2 +Chlorpyrifos oxon Phenanthrene 0.025018614032055155 4 +Transfluthrin Phenanthrene 0.018837077981215172 3 +trans-Allethrin Phenanthrene 0.00022699883064574756 1 +trans-Cypermethrin_isomer1 Phenanthrene 0.0008681319473641794 1 +trans-Cypermethrin_isomer2 Phenanthrene 0.0026133208327934793 1 +cis-Cyfluthrin_isomer2 Phenanthrene 0.015656157447186656 3 +trans-Cyfluthrin_Isomer2 Phenanthrene 0.0009152135399725158 1 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Phenanthrene 0.3078456928786904 4 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Phenanthrene 0.4893991318739243 6 +Estragole Phenanthrene 0.28560499224390545 3 +Benzyl cinnamate Phenanthrene 0.0022384718688130416 1 +Eucalyptol Phenanthrene 0.0034148154612311833 1 +Coumarin Phenanthrene 0.16687800337764866 2 +Limonene Phenanthrene 0.005787114626351641 2 +Isomethyl-alpha-ionone Phenanthrene 0.00453135373056752 3 +delta-Iraldeine Phenanthrene 0.005219350726824032 2 +Safrole Phenanthrene 0.14311155415314497 4 +Cashmeran Phenanthrene 0.012978254866646147 6 +Celestolide Phenanthrene 0.015617832218151328 5 +Phantolide Phenanthrene 0.0209203473911097 5 +Propham Phenanthrene 0.004599279556903754 1 +Thiobencarb Phenanthrene 0.002339509465907968 1 +Isoprocarb Phenanthrene 0.11963245191431938 2 +Linuron Phenanthrene 0.01008669582871677 5 +Metobromuron Phenanthrene 0.012059246124089654 2 +Monolinuron Phenanthrene 0.018633702411655677 3 +Benalaxyl Phenanthrene 0.007115971263981665 2 +Myclobutanil Phenanthrene 0.0016022159986141514 2 +Picoxystrobin Phenanthrene 0.001676851078442368 1 +Terbumeton Phenanthrene 0.0024903390286440696 1 +Enilconazole Phenanthrene 0.004982128723689303 3 +Acibenzolar-S-methyl Phenanthrene 0.0005761849276703691 1 +Bupirimate Phenanthrene 0.0011408022608690373 2 +Buprofezin Phenanthrene 0.005482078217434605 2 +Carboxin Phenanthrene 0.011701311096170848 3 +Fenamidone Phenanthrene 0.015071423169004209 4 +Perylene Anthracene 0.7816811045895042 6 +Phenanthrene Anthracene 0.9897142505908239 15 +Anthracene Anthracene 1.0 18 +Acenaphthene Anthracene 0.6492561218627029 5 +Fluoranthene Anthracene 0.8664569950584047 9 +Pyrene Anthracene 0.8391141790535431 8 +para-Terphenyl Anthracene 0.7242468553000337 8 +Benzo[b]naphtho[2,1-d]thiophene Anthracene 0.6126696636458994 2 +2,3-Benzofluorene Anthracene 0.40740132853847894 8 +Benzofluoranthene Anthracene 0.7596276160758271 6 +Benzo(k)fluoranthene Anthracene 0.7907205937184091 7 +Indeno[1,2,3-cd]pyrene Anthracene 0.6781352031687041 6 +Dibenzanthracene Anthracene 0.6919973774075341 6 +Benzophenone Anthracene 0.16704372909180293 5 +4-Methylbenzophenone Anthracene 0.02017915603596343 6 +2,4,6-Tribromophenol Anthracene 0.005267937592972814 2 +2,6-Dichloro-4-nitroaniline Anthracene 0.08760997033708308 4 +1-Methylphenanthrene Anthracene 0.5484140145428711 8 +Triclosan Anthracene 0.007482229431345021 3 +Drometrizole Anthracene 0.12415454330411622 3 +Enzacamene Anthracene 0.05166737998125577 10 +2,2',3,4,5,5',6-Heptachlorobiphenyl Anthracene 0.007368791585332407 3 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Anthracene 0.0031568906905926515 2 +beta-Hexachlorocyclohexane Anthracene 0.08229250437871387 6 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Anthracene 0.0002293168248786326 1 +epsilon-Hexachlorocyclohexane Anthracene 0.00023843826663261583 1 +Pentachlorobenzene Anthracene 0.022284451410117118 3 +Hexachlorobenzene Anthracene 0.0052347864331388945 2 +2,4'-Dichlorodiphenyldichloroethane Anthracene 0.06033636526714329 4 +2,4'-Dichlorodiphenyltrichloroethane Anthracene 0.00907128708066628 2 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Anthracene 0.019459932116184065 2 +2,2',4,5,5'-Pentachlorobiphenyl Anthracene 0.0009835337214635588 1 +2,2',3,4,4',5'-Hexachlorobiphenyl Anthracene 0.0012510874458096905 1 +2,2',4,4',5,5'-Hexachlorobiphenyl Anthracene 0.042613612317231646 4 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Anthracene 0.004717500425204223 3 +2,2',5,5'-Tetrachlorobiphenyl Anthracene 0.00037127522110353355 1 +2,2',3,4',5-Pentachlorobiphenyl Anthracene 0.001150149905347515 1 +2,3',4,4',5',6-Hexachlorobiphenyl Anthracene 0.0005523721714964452 1 +2,3,3',4,5,6-Hexachlorobiphenyl Anthracene 0.00037744514143705924 1 +2,3,3',4',5',6-Hexachlorobiphenyl Anthracene 0.00042561943453368406 1 +2,3,3',4',5,5',6-Heptachlorobiphenyl Anthracene 0.0007875245702194445 1 +trans-Prallethrin Anthracene 0.0008118258545226243 2 +cis-Tetramethrin Anthracene 0.008948660090325545 1 +Fenpropathrin Anthracene 0.0018572348913128793 1 +Deltamethrin Anthracene 0.005132154526002422 2 +Chlorpyrifos oxon Anthracene 0.024398037526565143 4 +Transfluthrin Anthracene 0.01871176031725236 3 +trans-Cypermethrin_isomer1 Anthracene 0.0010549407307567284 1 +trans-Cypermethrin_isomer2 Anthracene 0.002524973892800016 1 +cis-Cyfluthrin_isomer2 Anthracene 0.01627220118565047 3 +trans-Cyfluthrin_Isomer2 Anthracene 0.0011121535655823926 1 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Anthracene 0.32217778463769564 4 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Anthracene 0.5090290644035408 6 +Estragole Anthracene 0.2692668195491772 4 +Benzyl cinnamate Anthracene 0.0023993773533203004 1 +Eucalyptol Anthracene 0.010793886712320786 2 +Coumarin Anthracene 0.17018058175558717 2 +Limonene Anthracene 0.01093670096409236 3 +Isomethyl-alpha-ionone Anthracene 0.0071759990369378475 4 +delta-Iraldeine Anthracene 0.00929187418841471 3 +Safrole Anthracene 0.1374943546662394 6 +Cashmeran Anthracene 0.02351750667529902 8 +Celestolide Anthracene 0.02149724179520257 6 +Phantolide Anthracene 0.029224094052561725 6 +Propham Anthracene 0.009725603617193735 2 +Propoxur Anthracene 0.00047608128260374807 1 +Thiobencarb Anthracene 0.003358972100715945 1 +Isoprocarb Anthracene 0.09949584135612875 2 +Linuron Anthracene 0.02070053140643627 6 +Metobromuron Anthracene 0.025629565676368357 3 +Monolinuron Anthracene 0.03420478498976025 4 +Benalaxyl Anthracene 0.0074967938234605045 2 +Myclobutanil Anthracene 0.001050009674826782 1 +Picoxystrobin Anthracene 0.0017973862252013747 1 +Terbumeton Anthracene 0.004246569245783989 2 +Enilconazole Anthracene 0.004797896560907601 2 +Acibenzolar-S-methyl Anthracene 0.0009425507741683684 1 +Bupirimate Anthracene 0.0013675869390337787 2 +Buprofezin Anthracene 0.00680636360303587 3 +Carboxin Anthracene 0.01239267758228088 3 +Fenamidone Anthracene 0.01752672237557547 4 +Perylene Acenaphthene 0.5690164471890379 5 +Phenanthrene Acenaphthene 0.6571229969939844 6 +Anthracene Acenaphthene 0.6492561218627029 5 +Acenaphthene Acenaphthene 1.0 12 +Fluoranthene Acenaphthene 0.7807637326542152 5 +Pyrene Acenaphthene 0.8079116941248338 5 +para-Terphenyl Acenaphthene 0.6896023066367885 7 +Benzo[b]naphtho[2,1-d]thiophene Acenaphthene 0.5765979751913203 2 +2,3-Benzofluorene Acenaphthene 0.9045858253010164 5 +Benzofluoranthene Acenaphthene 0.37989109052977155 3 +Benzo(k)fluoranthene Acenaphthene 0.5495293435580314 5 +Indeno[1,2,3-cd]pyrene Acenaphthene 0.5622301082803729 5 +Dibenzanthracene Acenaphthene 0.47005731098834536 5 +Benzophenone Acenaphthene 0.39796045561021 3 +4-Methylbenzophenone Acenaphthene 0.017018356257655326 1 +2,6-Dichloro-4-nitroaniline Acenaphthene 0.013014740414810546 3 +1-Methylphenanthrene Acenaphthene 0.889098370995103 5 +Triclosan Acenaphthene 0.015936543674940733 1 +Drometrizole Acenaphthene 0.2597995825237494 3 +Enzacamene Acenaphthene 0.012926415884834709 3 +2,2',3,4,5,5',6-Heptachlorobiphenyl Acenaphthene 0.0003151489536522779 1 +Pentachlorobenzene Acenaphthene 0.04403807117690641 2 +Hexachlorobenzene Acenaphthene 0.0024073098923437994 1 +2,4'-Dichlorodiphenyldichloroethane Acenaphthene 0.0048968846247332215 1 +2,4'-Dichlorodiphenyltrichloroethane Acenaphthene 0.005876213432450797 2 +2,2',4,4',5,5'-Hexachlorobiphenyl Acenaphthene 0.029393679758551946 3 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Acenaphthene 0.0001960607138910452 1 +cis-Prallethrin Acenaphthene 0.0006330503946860176 1 +trans-Prallethrin Acenaphthene 0.0016266957308763057 2 +cis-Phenothrin Acenaphthene 0.0005246235694997654 1 +trans-Fenvalerate Acenaphthene 0.000732066537521828 1 +Chlorpyrifos oxon Acenaphthene 0.0021352510277672064 3 +Transfluthrin Acenaphthene 0.028718425079773246 3 +trans-Allethrin Acenaphthene 9.864116951525121e-05 1 +trans-Cypermethrin_isomer2 Acenaphthene 0.0004933384100329666 1 +cis-Cyfluthrin_isomer1 Acenaphthene 8.804981842426569e-05 1 +cis-Cyfluthrin_isomer2 Acenaphthene 0.007498355082473736 1 +trans-Cyfluthrin_Isomer2 Acenaphthene 0.00019766235664414814 1 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Acenaphthene 0.21540071873115538 2 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Acenaphthene 0.3561244857685353 5 +Estragole Acenaphthene 0.5902898198291777 2 +Benzyl cinnamate Acenaphthene 0.0006066495794362398 1 +Camphor Acenaphthene 0.0006362453622643581 1 +Eucalyptol Acenaphthene 0.0004886753565018645 1 +Coumarin Acenaphthene 0.02584283794587948 2 +Limonene Acenaphthene 0.0016202242666612187 2 +Isomethyl-alpha-ionone Acenaphthene 0.0016271118359050807 1 +delta-Iraldeine Acenaphthene 0.0011973816223036873 3 +Safrole Acenaphthene 0.2434476039636459 4 +Cashmeran Acenaphthene 0.0018124121453615989 3 +Celestolide Acenaphthene 0.000572989047214884 2 +Phantolide Acenaphthene 0.0005388916785523289 2 +Propoxur Acenaphthene 0.010613583482369493 1 +Isoprocarb Acenaphthene 8.609325148524863e-05 1 +Linuron Acenaphthene 8.369136893103023e-05 1 +Monolinuron Acenaphthene 0.0002048239156450122 1 +Myclobutanil Acenaphthene 0.00037335851785033457 2 +Oxadixyl Acenaphthene 0.0009987059590504147 2 +Terbumeton Acenaphthene 0.006697651227826404 1 +Enilconazole Acenaphthene 0.00759634368043441 4 +Acibenzolar-S-methyl Acenaphthene 0.0008149041511684863 3 +Buprofezin Acenaphthene 0.001958578817948621 2 +Ethofumesate Acenaphthene 0.019061064319223945 2 +Fenamidone Acenaphthene 0.0012278672124513919 1 +Perylene Fluoranthene 0.8546237198996057 7 +Phenanthrene Fluoranthene 0.842765111352694 8 +Anthracene Fluoranthene 0.8664569950584047 9 +Acenaphthene Fluoranthene 0.7807637326542152 5 +Fluoranthene Fluoranthene 1.0 13 +Pyrene Fluoranthene 0.9926113134671521 11 +para-Terphenyl Fluoranthene 0.8049053696378371 7 +Benzo[b]naphtho[2,1-d]thiophene Fluoranthene 0.6903335895977726 2 +2,3-Benzofluorene Fluoranthene 0.5175780800451981 6 +Benzofluoranthene Fluoranthene 0.7366184709985973 4 +Benzo(k)fluoranthene Fluoranthene 0.8400380316262422 7 +Indeno[1,2,3-cd]pyrene Fluoranthene 0.750619034229082 5 +Dibenzanthracene Fluoranthene 0.7259756763970292 6 +Benzophenone Fluoranthene 0.2075323052501141 2 +4-Methylbenzophenone Fluoranthene 0.014972578114224299 2 +2,6-Dichloro-4-nitroaniline Fluoranthene 0.0410821589832268 3 +1-Methylphenanthrene Fluoranthene 0.6446462926865443 6 +Triclosan Fluoranthene 0.012831684434256647 3 +Drometrizole Fluoranthene 0.13850331271913843 2 +Enzacamene Fluoranthene 0.041892793280947555 7 +2,2',3,4,5,5',6-Heptachlorobiphenyl Fluoranthene 0.0012234720350152808 1 +beta-Hexachlorocyclohexane Fluoranthene 0.014610568633953097 4 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Fluoranthene 0.0011075493459634764 1 +Lindane Fluoranthene 0.0010534614204288108 1 +delta-Hexachlorocyclohexane Fluoranthene 0.0011595125569913644 1 +epsilon-Hexachlorocyclohexane Fluoranthene 0.0016823921490138401 1 +Pentachlorobenzene Fluoranthene 0.03412494264501908 2 +Hexachlorobenzene Fluoranthene 0.0031399745638010556 1 +2,4'-Dichlorodiphenyldichloroethane Fluoranthene 0.06405821191514825 4 +2,4'-Dichlorodiphenyltrichloroethane Fluoranthene 0.010248151654690047 2 +2,2',4,4',5,5'-Hexachlorobiphenyl Fluoranthene 0.04811246504064735 3 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Fluoranthene 0.0007611473807255395 1 +trans-Prallethrin Fluoranthene 0.0006922049141886986 1 +cis-Resmethrin Fluoranthene 0.0010458740776453567 1 +cis-Tetramethrin Fluoranthene 0.009988254344532654 2 +Fenpropathrin Fluoranthene 0.0015629524447998528 1 +Deltamethrin Fluoranthene 0.0033811574839674864 1 +Chlorpyrifos oxon Fluoranthene 0.015535205818015926 5 +Transfluthrin Fluoranthene 0.025581676719200613 3 +cis-Cypermethrin_isomer1 Fluoranthene 0.001545091582173716 1 +trans-Cypermethrin_isomer1 Fluoranthene 0.0007607692378087123 1 +cis-Cypermethrin_isomer2 Fluoranthene 0.0010905448159261714 1 +cis-Cyfluthrin_isomer1 Fluoranthene 0.001347873125947508 1 +cis-Cyfluthrin_isomer2 Fluoranthene 0.014248267892251537 1 +trans-Cyfluthrin_Isomer2 Fluoranthene 0.0008020282047574759 1 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Fluoranthene 0.3462464409839881 2 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Fluoranthene 0.5610970984892656 4 +Estragole Fluoranthene 0.30542884395682834 2 +Eucalyptol Fluoranthene 0.0018971366585618756 1 +Coumarin Fluoranthene 0.08802411463758482 1 +Limonene Fluoranthene 0.002693676833616449 1 +Isomethyl-alpha-ionone Fluoranthene 0.047746989325868454 5 +delta-Iraldeine Fluoranthene 0.01462107707357017 2 +Safrole Fluoranthene 0.12743652827447005 3 +Cashmeran Fluoranthene 0.06624636048404206 7 +Celestolide Fluoranthene 0.02398860290462488 6 +Phantolide Fluoranthene 0.024521233062896247 6 +Propham Fluoranthene 0.0055571270763585985 1 +Thiobencarb Fluoranthene 0.002826736500258898 1 +Isoprocarb Fluoranthene 0.01439080959524547 1 +Linuron Fluoranthene 0.025743491171773363 4 +Metobromuron Fluoranthene 0.019749188040993945 4 +Monolinuron Fluoranthene 0.04384691351695491 4 +Pirimicarb Fluoranthene 0.013861316399325375 3 +Oxadixyl Fluoranthene 0.025791628242785018 2 +Picoxystrobin Fluoranthene 0.001955803504610645 1 +Terbumeton Fluoranthene 0.013883082769055373 2 +Rotenone Fluoranthene 0.0005140285550301043 1 +Acibenzolar-S-methyl Fluoranthene 0.002962474334234431 2 +Bupirimate Fluoranthene 0.0005822991384068592 1 +Buprofezin Fluoranthene 0.009432792832204157 3 +Carboxin Fluoranthene 0.0022619165313401746 1 +Fenamidone Fluoranthene 0.02457732872594147 3 +Perylene Pyrene 0.8185192159559384 5 +Phenanthrene Pyrene 0.8105658028437482 7 +Anthracene Pyrene 0.8391141790535431 8 +Acenaphthene Pyrene 0.8079116941248338 5 +Fluoranthene Pyrene 0.9926113134671521 11 +Pyrene Pyrene 1.0 12 +para-Terphenyl Pyrene 0.7980236804645937 7 +Benzo[b]naphtho[2,1-d]thiophene Pyrene 0.6835323266122775 2 +2,3-Benzofluorene Pyrene 0.5600142987088274 5 +Benzofluoranthene Pyrene 0.695313868483493 3 +Benzo(k)fluoranthene Pyrene 0.8041244161696586 5 +Indeno[1,2,3-cd]pyrene Pyrene 0.7367851000088981 5 +Dibenzanthracene Pyrene 0.700521353176283 5 +Benzophenone Pyrene 0.22806254596611783 2 +4-Methylbenzophenone Pyrene 0.017023996291503182 2 +2,6-Dichloro-4-nitroaniline Pyrene 0.03115003702575934 1 +1-Methylphenanthrene Pyrene 0.6724992141189909 5 +Triclosan Pyrene 0.012686953859102023 3 +Drometrizole Pyrene 0.15105839906914667 2 +Enzacamene Pyrene 0.04499275824755882 6 +2,2',3,4,5,5',6-Heptachlorobiphenyl Pyrene 0.0010092890260976276 1 +beta-Hexachlorocyclohexane Pyrene 0.013381049447278056 4 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Pyrene 0.0013134455825572747 1 +Lindane Pyrene 0.001249302574282196 1 +delta-Hexachlorocyclohexane Pyrene 0.0013750688865019837 1 +epsilon-Hexachlorocyclohexane Pyrene 0.001995153122797419 1 +Pentachlorobenzene Pyrene 0.03548490028419529 2 +Hexachlorobenzene Pyrene 0.0031061445952257024 1 +2,4'-Dichlorodiphenyldichloroethane Pyrene 0.07662634472754237 3 +2,4'-Dichlorodiphenyltrichloroethane Pyrene 0.009980021565375377 2 +2,2',4,4',5,5'-Hexachlorobiphenyl Pyrene 0.04732570620201412 3 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Pyrene 0.000627899679455808 1 +trans-Prallethrin Pyrene 0.0007133330195006885 1 +cis-Resmethrin Pyrene 0.0008024848135523566 1 +cis-Tetramethrin Pyrene 0.012674973593727483 2 +Fenpropathrin Pyrene 0.002025744808948539 1 +Deltamethrin Pyrene 0.004382322855806243 1 +Chlorpyrifos oxon Pyrene 0.01375303599433952 3 +Transfluthrin Pyrene 0.02612490271387808 3 +cis-Cypermethrin_isomer1 Pyrene 0.001229024364338331 1 +trans-Cypermethrin_isomer1 Pyrene 0.0007991661404638861 1 +cis-Cypermethrin_isomer2 Pyrene 0.0008674606506434471 1 +cis-Cyfluthrin_isomer1 Pyrene 0.0015984461636635743 1 +cis-Cyfluthrin_isomer2 Pyrene 0.01365964728514505 1 +trans-Cyfluthrin_Isomer2 Pyrene 0.0008425074951576481 1 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Pyrene 0.33532105935713186 2 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Pyrene 0.5452884458309974 4 +Estragole Pyrene 0.3354831298071579 1 +Eucalyptol Pyrene 0.001565020822458037 1 +Coumarin Pyrene 0.07261446963482437 1 +Limonene Pyrene 0.002222117375971353 1 +Isomethyl-alpha-ionone Pyrene 0.04042396138879106 4 +delta-Iraldeine Pyrene 0.01167786214890189 2 +Safrole Pyrene 0.13898151187108904 2 +Cashmeran Pyrene 0.058230686811971966 6 +Celestolide Pyrene 0.024098777092301165 5 +Phantolide Pyrene 0.026674032513100604 5 +Propham Pyrene 0.007202600031149625 1 +Thiobencarb Pyrene 0.0036637370578463824 1 +Linuron Pyrene 0.020506544251923407 4 +Metobromuron Pyrene 0.018410088962934577 4 +Monolinuron Pyrene 0.035862541325707306 4 +Pirimicarb Pyrene 0.014483289299887037 3 +Oxadixyl Pyrene 0.020042771621261418 2 +Picoxystrobin Pyrene 0.002319392343865463 1 +Terbumeton Pyrene 0.010330797656572563 1 +Acibenzolar-S-methyl Pyrene 0.00244877187310337 2 +Bupirimate Pyrene 0.0006116884488868677 1 +Buprofezin Pyrene 0.007400285815343239 3 +Carboxin Pyrene 0.0023760780727796753 1 +Fenamidone Pyrene 0.028089820111006143 3 +Perylene para-Terphenyl 0.7343454316376467 7 +Phenanthrene para-Terphenyl 0.705729359839171 7 +Anthracene para-Terphenyl 0.7242468553000337 8 +Acenaphthene para-Terphenyl 0.6896023066367885 7 +Fluoranthene para-Terphenyl 0.8049053696378371 7 +Pyrene para-Terphenyl 0.7980236804645937 7 +para-Terphenyl para-Terphenyl 1.0 22 +Benzo[b]naphtho[2,1-d]thiophene para-Terphenyl 0.5507485131066604 3 +2,3-Benzofluorene para-Terphenyl 0.4846637694578965 7 +Benzofluoranthene para-Terphenyl 0.6324029936227898 6 +Benzo(k)fluoranthene para-Terphenyl 0.7449891536342831 7 +Indeno[1,2,3-cd]pyrene para-Terphenyl 0.6694225704655018 5 +Dibenzanthracene para-Terphenyl 0.6803830915129208 6 +Benzophenone para-Terphenyl 0.255910857330552 6 +4-Methylbenzophenone para-Terphenyl 0.21186687320388356 6 +2,4,6-Tribromophenol para-Terphenyl 0.0024844343236960415 1 +2,6-Dichloro-4-nitroaniline para-Terphenyl 0.15446725244990617 5 +1-Methylphenanthrene para-Terphenyl 0.6392666470634912 10 +Triclosan para-Terphenyl 0.028873608412649115 3 +Drometrizole para-Terphenyl 0.1466619731487142 3 +Enzacamene para-Terphenyl 0.09583339210772554 10 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol para-Terphenyl 0.25283539049035714 3 +2,2',3,4,5,5',6-Heptachlorobiphenyl para-Terphenyl 0.010527445796537466 4 +2,4,6-Trichlorobiphenyl para-Terphenyl 0.0019718128792978896 2 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl para-Terphenyl 0.004666590441566961 3 +beta-Hexachlorocyclohexane para-Terphenyl 0.015219351164585207 4 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane para-Terphenyl 0.0013019841391899952 1 +Lindane para-Terphenyl 0.0018593812994985002 1 +delta-Hexachlorocyclohexane para-Terphenyl 0.001172380149376556 1 +epsilon-Hexachlorocyclohexane para-Terphenyl 0.0013656762406593977 1 +Pentachlorobenzene para-Terphenyl 0.056297047061147326 3 +Hexachlorobenzene para-Terphenyl 0.012034734725633477 2 +2,4'-Dichlorodiphenyldichloroethane para-Terphenyl 0.020016475451650268 2 +2,4'-Dichlorodiphenyltrichloroethane para-Terphenyl 0.015274722110861413 4 +2,2',4,5,5'-Pentachlorobiphenyl para-Terphenyl 0.002121145413225075 2 +2,2',3,4,4',5'-Hexachlorobiphenyl para-Terphenyl 0.002706064983189455 2 +2,2',4,4',5,5'-Hexachlorobiphenyl para-Terphenyl 0.10274687242799874 5 +2,2',3,4,4',5,5'-Heptachlorobiphenyl para-Terphenyl 0.007619242445467781 4 +2,2',5,5'-Tetrachlorobiphenyl para-Terphenyl 0.0013128561678728988 2 +2,2',3,4',5-Pentachlorobiphenyl para-Terphenyl 0.0029806049722147085 2 +2,3',4,4',5',6-Hexachlorobiphenyl para-Terphenyl 0.000772216959887446 1 +2,3,3',4,5,6-Hexachlorobiphenyl para-Terphenyl 0.0015353046315176345 2 +2,3,3',4',5',6-Hexachlorobiphenyl para-Terphenyl 0.0005950164812144785 1 +2,3,3',4',5,5',6-Heptachlorobiphenyl para-Terphenyl 0.0022246099543325806 2 +cis-Prallethrin para-Terphenyl 0.003550429251705079 2 +trans-Prallethrin para-Terphenyl 0.005228326664095495 2 +cis-Resmethrin para-Terphenyl 0.002052216053596892 1 +cis-Tetramethrin para-Terphenyl 0.003063179247248714 1 +Fenpropathrin para-Terphenyl 0.01164444465293904 3 +cis-Phenothrin para-Terphenyl 0.0014230902769402818 1 +trans-Fenvalerate para-Terphenyl 0.0019857986415174156 1 +Deltamethrin para-Terphenyl 0.0027485442295685078 2 +Chlorpyrifos oxon para-Terphenyl 0.027410947758811054 4 +Transfluthrin para-Terphenyl 0.031368416094261026 3 +cis-Cypermethrin_isomer2 para-Terphenyl 0.00040428373357894766 1 +trans-Cypermethrin_isomer2 para-Terphenyl 0.002010021145427756 3 +cis-Cyfluthrin_isomer2 para-Terphenyl 0.011963003489671777 2 +trans-Cyfluthrin_Isomer2 para-Terphenyl 0.0022153615967675884 2 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin para-Terphenyl 0.26808111989800976 2 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin para-Terphenyl 0.5077238491861176 4 +Estragole para-Terphenyl 0.31514837168960846 8 +Benzyl benzoate para-Terphenyl 0.003579270757676578 2 +Benzyl cinnamate para-Terphenyl 0.0020066180679928817 2 +Camphor para-Terphenyl 0.009103621415793496 1 +Eucalyptol para-Terphenyl 0.15572437045159315 6 +Coumarin para-Terphenyl 0.24695402941626252 3 +Limonene para-Terphenyl 0.06356370043482942 7 +Isomethyl-alpha-ionone para-Terphenyl 0.06363618342931258 3 +delta-Iraldeine para-Terphenyl 0.05880028187876725 5 +Safrole para-Terphenyl 0.15637487877344586 5 +Cashmeran para-Terphenyl 0.23715794736745072 11 +Celestolide para-Terphenyl 0.2582302120906676 7 +Phantolide para-Terphenyl 0.2719478029234525 6 +Propham para-Terphenyl 0.006003862804976353 2 +Propoxur para-Terphenyl 0.006097473635023685 2 +Thiobencarb para-Terphenyl 0.0017948446936762912 2 +Isoprocarb para-Terphenyl 0.08375937637965038 1 +Linuron para-Terphenyl 0.042371331866731754 1 +Metobromuron para-Terphenyl 0.020984181305198225 3 +Monolinuron para-Terphenyl 0.06633514556784773 2 +Pirimicarb para-Terphenyl 0.010210863787264246 3 +Benalaxyl para-Terphenyl 0.001400184285482171 1 +Boscalid para-Terphenyl 0.006479345910657672 2 +Butafenacil para-Terphenyl 0.006247740616908604 1 +Myclobutanil para-Terphenyl 0.007386151805771959 2 +Oxadixyl para-Terphenyl 0.03407338442294108 2 +Terbumeton para-Terphenyl 0.17944935510122464 5 +Enilconazole para-Terphenyl 0.021607267552859733 4 +Acibenzolar-S-methyl para-Terphenyl 0.01831928693478192 3 +Bupirimate para-Terphenyl 0.00820426876559726 2 +Buprofezin para-Terphenyl 0.023644008937163653 5 +Carboxin para-Terphenyl 0.009160998651685487 2 +Ethofumesate para-Terphenyl 0.047702185996013995 2 +Fenamidone para-Terphenyl 0.020559718677529624 5 +Perylene Benzo[b]naphtho[2,1-d]thiophene 0.6425661177089488 2 +Phenanthrene Benzo[b]naphtho[2,1-d]thiophene 0.597358886712667 2 +Anthracene Benzo[b]naphtho[2,1-d]thiophene 0.6126696636458994 2 +Acenaphthene Benzo[b]naphtho[2,1-d]thiophene 0.5765979751913203 2 +Fluoranthene Benzo[b]naphtho[2,1-d]thiophene 0.6903335895977726 2 +Pyrene Benzo[b]naphtho[2,1-d]thiophene 0.6835323266122775 2 +para-Terphenyl Benzo[b]naphtho[2,1-d]thiophene 0.5507485131066604 3 +Benzo[b]naphtho[2,1-d]thiophene Benzo[b]naphtho[2,1-d]thiophene 1.0 20 +2,3-Benzofluorene Benzo[b]naphtho[2,1-d]thiophene 0.3527773380464751 2 +Benzofluoranthene Benzo[b]naphtho[2,1-d]thiophene 0.5637858223350626 1 +Benzo(k)fluoranthene Benzo[b]naphtho[2,1-d]thiophene 0.62562219685103 2 +Indeno[1,2,3-cd]pyrene Benzo[b]naphtho[2,1-d]thiophene 0.5686845675829802 3 +Dibenzanthracene Benzo[b]naphtho[2,1-d]thiophene 0.5427268316078041 4 +Dicofol Benzo[b]naphtho[2,1-d]thiophene 0.0012121434465872125 1 +Benzophenone Benzo[b]naphtho[2,1-d]thiophene 0.14730759421617515 2 +4-Methylbenzophenone Benzo[b]naphtho[2,1-d]thiophene 0.01597966561619336 5 +2,6-Dichloro-4-nitroaniline Benzo[b]naphtho[2,1-d]thiophene 0.04476812451497182 4 +1-Methylphenanthrene Benzo[b]naphtho[2,1-d]thiophene 0.43573848613457056 2 +Triclosan Benzo[b]naphtho[2,1-d]thiophene 0.06228314259062614 5 +Drometrizole Benzo[b]naphtho[2,1-d]thiophene 0.15668373443725225 5 +Enzacamene Benzo[b]naphtho[2,1-d]thiophene 0.04756007275389702 10 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Benzo[b]naphtho[2,1-d]thiophene 0.017976635724460503 2 +Octrizole Benzo[b]naphtho[2,1-d]thiophene 0.12319755648890991 3 +1,2,7,9-Tetrachlorodibenzofuran Benzo[b]naphtho[2,1-d]thiophene 0.023185841842413565 4 +2,2',3,4,5,5',6-Heptachlorobiphenyl Benzo[b]naphtho[2,1-d]thiophene 0.056309352738158285 4 +2,4,6-Trichlorobiphenyl Benzo[b]naphtho[2,1-d]thiophene 0.06418940842176607 7 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Benzo[b]naphtho[2,1-d]thiophene 0.019810595706882723 4 +beta-Hexachlorocyclohexane Benzo[b]naphtho[2,1-d]thiophene 0.001300706478357921 2 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Benzo[b]naphtho[2,1-d]thiophene 0.0008787976794638509 1 +Lindane Benzo[b]naphtho[2,1-d]thiophene 0.0008104199378815903 1 +delta-Hexachlorocyclohexane Benzo[b]naphtho[2,1-d]thiophene 0.0008125671756012301 1 +epsilon-Hexachlorocyclohexane Benzo[b]naphtho[2,1-d]thiophene 0.0009363608521291759 1 +Pentachlorobenzene Benzo[b]naphtho[2,1-d]thiophene 0.10056659862604163 7 +Hexachlorobenzene Benzo[b]naphtho[2,1-d]thiophene 0.07431296444338843 4 +2,4'-Dichlorodiphenyldichloroethylene Benzo[b]naphtho[2,1-d]thiophene 0.04544282890755263 5 +2,4'-Dichlorodiphenyldichloroethane Benzo[b]naphtho[2,1-d]thiophene 0.007544930216943077 1 +2,4'-Dichlorodiphenyltrichloroethane Benzo[b]naphtho[2,1-d]thiophene 0.00720008516031902 2 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Benzo[b]naphtho[2,1-d]thiophene 0.015485553720029884 2 +2,4,4'-Trichlorobiphenyl Benzo[b]naphtho[2,1-d]thiophene 0.05319720467691086 5 +2,2',4,5,5'-Pentachlorobiphenyl Benzo[b]naphtho[2,1-d]thiophene 0.06767676236265686 6 +2,3',4,4',5-Pentachlorobiphenyl Benzo[b]naphtho[2,1-d]thiophene 0.050112188420674886 5 +2,2',3,4,4',5'-Hexachlorobiphenyl Benzo[b]naphtho[2,1-d]thiophene 0.05149937302676874 6 +2,2',4,4',5,5'-Hexachlorobiphenyl Benzo[b]naphtho[2,1-d]thiophene 0.09341229835040049 5 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Benzo[b]naphtho[2,1-d]thiophene 0.05178589866577296 5 +2,2',5,5'-Tetrachlorobiphenyl Benzo[b]naphtho[2,1-d]thiophene 0.07952786275014005 6 +2,3',4,6-Tetrachlorobiphenyl Benzo[b]naphtho[2,1-d]thiophene 0.05734501542590264 7 +2,3',5',6-Tetrachlorobiphenyl Benzo[b]naphtho[2,1-d]thiophene 0.06003848982907359 6 +2,2',3,4',5-Pentachlorobiphenyl Benzo[b]naphtho[2,1-d]thiophene 0.07801713341303264 6 +2,3,3',4,5-Pentachlorobiphenyl Benzo[b]naphtho[2,1-d]thiophene 0.037027534181693036 3 +3,3',4,5,5'-Pentachlorobiphenyl Benzo[b]naphtho[2,1-d]thiophene 0.04407347926278596 3 +2,3',4,4',5',6-Hexachlorobiphenyl Benzo[b]naphtho[2,1-d]thiophene 0.0408295078816938 5 +2,3,3',4,5,6-Hexachlorobiphenyl Benzo[b]naphtho[2,1-d]thiophene 0.047765213376852564 7 +2,3,3',4',5',6-Hexachlorobiphenyl Benzo[b]naphtho[2,1-d]thiophene 0.03686368048622888 5 +2,3,3',4',5,6-Hexachlorobiphenyl Benzo[b]naphtho[2,1-d]thiophene 0.028834981186789472 3 +2,3,3',4',5,5',6-Heptachlorobiphenyl Benzo[b]naphtho[2,1-d]thiophene 0.026567547810561126 4 +trans-Prallethrin Benzo[b]naphtho[2,1-d]thiophene 0.0011255364728013084 2 +cis-Tetramethrin Benzo[b]naphtho[2,1-d]thiophene 0.0071584338543377755 2 +Fenpropathrin Benzo[b]naphtho[2,1-d]thiophene 0.008640782983856518 2 +cis-Phenothrin Benzo[b]naphtho[2,1-d]thiophene 0.0013363381097835354 1 +trans-Phenothrin Benzo[b]naphtho[2,1-d]thiophene 0.0006981728001686343 1 +Chlorpyrifos oxon Benzo[b]naphtho[2,1-d]thiophene 0.017632105209320896 5 +Transfluthrin Benzo[b]naphtho[2,1-d]thiophene 0.020137692346020197 4 +cis-Allethrin Benzo[b]naphtho[2,1-d]thiophene 0.006613273832794501 2 +cis-Cypermethrin_isomer1 Benzo[b]naphtho[2,1-d]thiophene 0.009737470266352887 1 +trans-Cypermethrin_isomer1 Benzo[b]naphtho[2,1-d]thiophene 0.001931072187736854 1 +trans-Cypermethrin_isomer2 Benzo[b]naphtho[2,1-d]thiophene 0.0020291387988972723 2 +trans-Cyfluthrin_isomer1 Benzo[b]naphtho[2,1-d]thiophene 0.0013618263342986545 1 +cis-Cyfluthrin_isomer2 Benzo[b]naphtho[2,1-d]thiophene 0.01606791184055903 3 +trans-Cyfluthrin_Isomer2 Benzo[b]naphtho[2,1-d]thiophene 0.0016989640305752015 1 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Benzo[b]naphtho[2,1-d]thiophene 0.29226030712039286 8 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Benzo[b]naphtho[2,1-d]thiophene 0.43475733358338764 7 +Estragole Benzo[b]naphtho[2,1-d]thiophene 0.3817050271825772 10 +Benzyl benzoate Benzo[b]naphtho[2,1-d]thiophene 0.08188946942656125 5 +Benzyl cinnamate Benzo[b]naphtho[2,1-d]thiophene 0.23906449841817182 5 +Camphor Benzo[b]naphtho[2,1-d]thiophene 0.07978669423808198 6 +Eucalyptol Benzo[b]naphtho[2,1-d]thiophene 0.07798065307438311 8 +Coumarin Benzo[b]naphtho[2,1-d]thiophene 0.0005359476108744434 1 +Limonene Benzo[b]naphtho[2,1-d]thiophene 0.18769287276573177 5 +Isomethyl-alpha-ionone Benzo[b]naphtho[2,1-d]thiophene 0.09954096122074316 3 +delta-Iraldeine Benzo[b]naphtho[2,1-d]thiophene 0.011880756270630516 4 +Safrole Benzo[b]naphtho[2,1-d]thiophene 0.1481290129408056 7 +Cashmeran Benzo[b]naphtho[2,1-d]thiophene 0.054752849264991764 8 +Celestolide Benzo[b]naphtho[2,1-d]thiophene 0.049211064855440835 2 +Phantolide Benzo[b]naphtho[2,1-d]thiophene 0.013399748934871208 4 +Thiobencarb Benzo[b]naphtho[2,1-d]thiophene 0.02035250890589712 4 +Isoprocarb Benzo[b]naphtho[2,1-d]thiophene 0.023448282901474875 3 +Linuron Benzo[b]naphtho[2,1-d]thiophene 0.004252501389339706 3 +Metobromuron Benzo[b]naphtho[2,1-d]thiophene 0.005565357476633588 5 +Monolinuron Benzo[b]naphtho[2,1-d]thiophene 0.001908384788913328 1 +Pirimicarb Benzo[b]naphtho[2,1-d]thiophene 0.06801626017441399 3 +Benalaxyl Benzo[b]naphtho[2,1-d]thiophene 0.022152418613725227 3 +Benzoximate Benzo[b]naphtho[2,1-d]thiophene 0.0013327015549893992 1 +Boscalid Benzo[b]naphtho[2,1-d]thiophene 0.0067118760322313785 3 +Butafenacil Benzo[b]naphtho[2,1-d]thiophene 0.03725219241346146 1 +Myclobutanil Benzo[b]naphtho[2,1-d]thiophene 0.004711424540694093 3 +Oxadixyl Benzo[b]naphtho[2,1-d]thiophene 0.061143252195432846 6 +Picoxystrobin Benzo[b]naphtho[2,1-d]thiophene 0.13800223538436046 3 +Terbumeton Benzo[b]naphtho[2,1-d]thiophene 0.050889568196442726 6 +Enilconazole Benzo[b]naphtho[2,1-d]thiophene 0.0018690306217309899 1 +Buprofezin Benzo[b]naphtho[2,1-d]thiophene 0.05357111767162448 1 +Carboxin Benzo[b]naphtho[2,1-d]thiophene 0.004757859005231351 2 +Ethofumesate Benzo[b]naphtho[2,1-d]thiophene 0.015865557769227955 2 +Fenamidone Benzo[b]naphtho[2,1-d]thiophene 0.005829674957204082 3 +Perylene 2,3-Benzofluorene 0.2525670085697937 6 +Phenanthrene 2,3-Benzofluorene 0.4289963469600869 7 +Anthracene 2,3-Benzofluorene 0.40740132853847894 8 +Acenaphthene 2,3-Benzofluorene 0.9045858253010164 5 +Fluoranthene 2,3-Benzofluorene 0.5175780800451981 6 +Pyrene 2,3-Benzofluorene 0.5600142987088274 5 +para-Terphenyl 2,3-Benzofluorene 0.4846637694578965 7 +Benzo[b]naphtho[2,1-d]thiophene 2,3-Benzofluorene 0.3527773380464751 2 +2,3-Benzofluorene 2,3-Benzofluorene 1.0 18 +Benzofluoranthene 2,3-Benzofluorene 0.08003784428325446 6 +Benzo(k)fluoranthene 2,3-Benzofluorene 0.24097626013916498 7 +Indeno[1,2,3-cd]pyrene 2,3-Benzofluorene 0.3028630564690094 5 +Dibenzanthracene 2,3-Benzofluorene 0.19633631639148447 6 +Dicofol 2,3-Benzofluorene 0.03433300335610451 1 +Benzophenone 2,3-Benzofluorene 0.433437337330284 4 +4-Methylbenzophenone 2,3-Benzofluorene 0.019239956274875306 2 +2,4,6-Tribromophenol 2,3-Benzofluorene 0.001941547158051917 1 +2,6-Dichloro-4-nitroaniline 2,3-Benzofluorene 0.013876198720362354 5 +1-Methylphenanthrene 2,3-Benzofluorene 0.9275180790381419 12 +Triclosan 2,3-Benzofluorene 0.017269464451389167 1 +Drometrizole 2,3-Benzofluorene 0.29540805564395334 3 +Enzacamene 2,3-Benzofluorene 0.01669667866681345 7 +2,2',3,4,5,5',6-Heptachlorobiphenyl 2,3-Benzofluorene 0.004566796731505343 3 +2,4,6-Trichlorobiphenyl 2,3-Benzofluorene 0.0002396397536589107 1 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl 2,3-Benzofluorene 0.0026740452302174444 2 +beta-Hexachlorocyclohexane 2,3-Benzofluorene 0.0006701627765585548 3 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane 2,3-Benzofluorene 0.0019032104612936092 2 +Lindane 2,3-Benzofluorene 0.0018600119265041349 2 +delta-Hexachlorocyclohexane 2,3-Benzofluorene 0.0016265842738594446 2 +epsilon-Hexachlorocyclohexane 2,3-Benzofluorene 0.0022205673964917788 2 +Pentachlorobenzene 2,3-Benzofluorene 0.07780306541284752 4 +Hexachlorobenzene 2,3-Benzofluorene 0.01126907594068732 3 +2,4'-Dichlorodiphenyldichloroethane 2,3-Benzofluorene 0.0007845925912899859 2 +2,4'-Dichlorodiphenyltrichloroethane 2,3-Benzofluorene 0.0008757435968098062 2 +2,2',4,5,5'-Pentachlorobiphenyl 2,3-Benzofluorene 0.0011756485703860301 1 +2,2',3,4,4',5'-Hexachlorobiphenyl 2,3-Benzofluorene 0.0014954638920822898 1 +2,2',4,4',5,5'-Hexachlorobiphenyl 2,3-Benzofluorene 0.010110623520473748 4 +2,2',3,4,4',5,5'-Heptachlorobiphenyl 2,3-Benzofluorene 0.0033992209805327723 3 +2,2',5,5'-Tetrachlorobiphenyl 2,3-Benzofluorene 0.0004437968657145823 1 +2,2',3,4',5-Pentachlorobiphenyl 2,3-Benzofluorene 0.001374810097959141 1 +2,3',4,4',5',6-Hexachlorobiphenyl 2,3-Benzofluorene 0.0006602677056913536 1 +2,3,3',4,5,6-Hexachlorobiphenyl 2,3-Benzofluorene 0.00045117196415931206 1 +2,3,3',4',5',6-Hexachlorobiphenyl 2,3-Benzofluorene 0.0005087562010516949 1 +2,3,3',4',5,5',6-Heptachlorobiphenyl 2,3-Benzofluorene 0.0009413527110637727 1 +cis-Prallethrin 2,3-Benzofluorene 0.00022381665493944618 1 +trans-Prallethrin 2,3-Benzofluorene 0.00010990089559124346 1 +cis-Resmethrin 2,3-Benzofluorene 0.00013599492988939984 1 +Chlorpyrifos oxon 2,3-Benzofluorene 0.006625011650265699 4 +Transfluthrin 2,3-Benzofluorene 0.03440939260097592 3 +cis-Cyfluthrin_isomer2 2,3-Benzofluorene 0.0009384225559794164 1 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 2,3-Benzofluorene 0.07061353935065755 2 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 2,3-Benzofluorene 0.12126645614408274 4 +Estragole 2,3-Benzofluorene 0.6573348069154292 4 +Benzyl benzoate 2,3-Benzofluorene 0.0044858758064082295 1 +Eucalyptol 2,3-Benzofluorene 0.009162233159775249 2 +Coumarin 2,3-Benzofluorene 0.024226151251113836 2 +Limonene 2,3-Benzofluorene 0.006912364451006439 3 +delta-Iraldeine 2,3-Benzofluorene 0.005252644616519294 2 +Safrole 2,3-Benzofluorene 0.282291706819227 5 +Cashmeran 2,3-Benzofluorene 0.0028461921372079113 3 +Propoxur 2,3-Benzofluorene 0.0005690748238380372 1 +Isoprocarb 2,3-Benzofluorene 0.002448194491620848 1 +Linuron 2,3-Benzofluorene 0.0017579415949041455 3 +Monolinuron 2,3-Benzofluorene 0.001502729562408394 3 +Benalaxyl 2,3-Benzofluorene 0.0012307452192194589 1 +Myclobutanil 2,3-Benzofluorene 0.01333878895250785 3 +Rotenone 2,3-Benzofluorene 0.0002092586238647318 1 +Enilconazole 2,3-Benzofluorene 0.005241842281840359 1 +Acibenzolar-S-methyl 2,3-Benzofluorene 0.00560766581052044 3 +Bupirimate 2,3-Benzofluorene 0.01643616085664876 1 +Buprofezin 2,3-Benzofluorene 0.0004853348891188344 1 +Fenamidone 2,3-Benzofluorene 0.0015946384059203665 2 +Perylene Benzofluoranthene 0.8938819006775962 10 +Phenanthrene Benzofluoranthene 0.7379328461377302 5 +Anthracene Benzofluoranthene 0.7596276160758271 6 +Acenaphthene Benzofluoranthene 0.37989109052977155 3 +Fluoranthene Benzofluoranthene 0.7366184709985973 4 +Pyrene Benzofluoranthene 0.695313868483493 3 +para-Terphenyl Benzofluoranthene 0.6324029936227898 6 +Benzo[b]naphtho[2,1-d]thiophene Benzofluoranthene 0.5637858223350626 1 +2,3-Benzofluorene Benzofluoranthene 0.08003784428325446 6 +Benzofluoranthene Benzofluoranthene 1.0 13 +Benzo(k)fluoranthene Benzofluoranthene 0.9316846973422643 12 +Indeno[1,2,3-cd]pyrene Benzofluoranthene 0.7481649470967688 5 +Dibenzanthracene Benzofluoranthene 0.8164982097287123 7 +Benzophenone Benzofluoranthene 0.01172671823029404 3 +4-Methylbenzophenone Benzofluoranthene 0.0017532183164718155 2 +2,4,6-Tribromophenol Benzofluoranthene 0.002705950478047993 1 +2,6-Dichloro-4-nitroaniline Benzofluoranthene 0.12291993657993028 4 +1-Methylphenanthrene Benzofluoranthene 0.284995478638318 7 +Triclosan Benzofluoranthene 0.06231376188078434 3 +Drometrizole Benzofluoranthene 0.03230572778875053 2 +Enzacamene Benzofluoranthene 0.17369020689826073 7 +2,2',3,4,5,5',6-Heptachlorobiphenyl Benzofluoranthene 0.009769853885113203 4 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Benzofluoranthene 0.004666420496243649 3 +beta-Hexachlorocyclohexane Benzofluoranthene 0.011265720977875536 2 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Benzofluoranthene 0.0014630053140709906 1 +Lindane Benzofluoranthene 0.0021870315109752307 1 +delta-Hexachlorocyclohexane Benzofluoranthene 0.0014355590204364111 1 +epsilon-Hexachlorocyclohexane Benzofluoranthene 0.00160543150015323 1 +Pentachlorobenzene Benzofluoranthene 0.01686419330641668 2 +Hexachlorobenzene Benzofluoranthene 0.008149300315682029 2 +2,4'-Dichlorodiphenyldichloroethane Benzofluoranthene 0.0097269646850359 1 +2,4'-Dichlorodiphenyltrichloroethane Benzofluoranthene 0.00845383734622028 1 +2,2',4,5,5'-Pentachlorobiphenyl Benzofluoranthene 0.0021005760863382268 2 +2,2',3,4,4',5'-Hexachlorobiphenyl Benzofluoranthene 0.002678096156607413 2 +2,2',4,4',5,5'-Hexachlorobiphenyl Benzofluoranthene 0.03321761366048539 2 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Benzofluoranthene 0.007119975030319096 4 +2,2',5,5'-Tetrachlorobiphenyl Benzofluoranthene 0.0011881114754184777 2 +2,2',3,4',5-Pentachlorobiphenyl Benzofluoranthene 0.0028423160021878906 2 +2,3',4,4',5',6-Hexachlorobiphenyl Benzofluoranthene 0.0008563836431906614 1 +2,3,3',4,5,6-Hexachlorobiphenyl Benzofluoranthene 0.001362660173981764 2 +2,3,3',4',5',6-Hexachlorobiphenyl Benzofluoranthene 0.0006598694517344113 1 +2,3,3',4',5,5',6-Heptachlorobiphenyl Benzofluoranthene 0.002087951550220768 2 +Fenpropathrin Benzofluoranthene 0.04852349575958399 2 +Chlorpyrifos oxon Benzofluoranthene 0.06488601221117452 7 +Transfluthrin Benzofluoranthene 0.014718560473117825 2 +cis-Cyfluthrin_isomer2 Benzofluoranthene 0.01567138060698104 2 +trans-Cyfluthrin_Isomer2 Benzofluoranthene 0.007634945528995187 1 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Benzofluoranthene 0.3373907641561572 1 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Benzofluoranthene 0.5183088717983919 2 +Estragole Benzofluoranthene 0.03009698662331253 4 +Benzyl salicylate Benzofluoranthene 0.004667584043223059 1 +Eucalyptol Benzofluoranthene 0.01523303378392369 2 +Coumarin Benzofluoranthene 0.18727398525199623 2 +Limonene Benzofluoranthene 0.014281554138284778 3 +Isomethyl-alpha-ionone Benzofluoranthene 0.0018342570962363335 1 +delta-Iraldeine Benzofluoranthene 0.022539360638401017 5 +Safrole Benzofluoranthene 0.0491042196633561 5 +Cashmeran Benzofluoranthene 0.012203765482451048 5 +Celestolide Benzofluoranthene 0.005493136090491417 2 +Phantolide Benzofluoranthene 0.004020663331880282 2 +Propoxur Benzofluoranthene 0.0007381042063479557 1 +Thiobencarb Benzofluoranthene 0.009344662122494218 1 +Isoprocarb Benzofluoranthene 0.03581993193046165 1 +Linuron Benzofluoranthene 0.019332594819788655 2 +Metobromuron Benzofluoranthene 0.013567389571225438 2 +Monolinuron Benzofluoranthene 0.029414258061731473 3 +Pirimicarb Benzofluoranthene 0.00768407773601373 1 +Boscalid Benzofluoranthene 0.007073494471099673 2 +Butafenacil Benzofluoranthene 0.006748587422060225 1 +Myclobutanil Benzofluoranthene 0.0028783795744145215 1 +Terbumeton Benzofluoranthene 0.01269485079401876 3 +Rotenone Benzofluoranthene 0.002295156562722461 1 +Enilconazole Benzofluoranthene 0.0027828083564069 1 +Buprofezin Benzofluoranthene 0.004474549407931861 1 +Ethofumesate Benzofluoranthene 0.004857776988185384 1 +Fenamidone Benzofluoranthene 0.010535580085179396 2 +Perylene Benzo(k)fluoranthene 0.985274599682159 13 +Phenanthrene Benzo(k)fluoranthene 0.7696885070245307 7 +Anthracene Benzo(k)fluoranthene 0.7907205937184091 7 +Acenaphthene Benzo(k)fluoranthene 0.5495293435580314 5 +Fluoranthene Benzo(k)fluoranthene 0.8400380316262422 7 +Pyrene Benzo(k)fluoranthene 0.8041244161696586 5 +para-Terphenyl Benzo(k)fluoranthene 0.7449891536342831 7 +Benzo[b]naphtho[2,1-d]thiophene Benzo(k)fluoranthene 0.62562219685103 2 +2,3-Benzofluorene Benzo(k)fluoranthene 0.24097626013916498 7 +Benzofluoranthene Benzo(k)fluoranthene 0.9316846973422643 12 +Benzo(k)fluoranthene Benzo(k)fluoranthene 1.0 15 +Indeno[1,2,3-cd]pyrene Benzo(k)fluoranthene 0.8102494856685369 7 +Dibenzanthracene Benzo(k)fluoranthene 0.8478925756517399 9 +Benzophenone Benzo(k)fluoranthene 0.08262402969078358 3 +4-Methylbenzophenone Benzo(k)fluoranthene 0.0037517486463532956 2 +2,4,6-Tribromophenol Benzo(k)fluoranthene 0.0016871384761049332 1 +2,6-Dichloro-4-nitroaniline Benzo(k)fluoranthene 0.08558540190476768 4 +1-Methylphenanthrene Benzo(k)fluoranthene 0.4209085902536986 8 +Triclosan Benzo(k)fluoranthene 0.04132238287893364 4 +Drometrizole Benzo(k)fluoranthene 0.057791572617487706 2 +Enzacamene Benzo(k)fluoranthene 0.15683515070833326 9 +2,2',3,4,5,5',6-Heptachlorobiphenyl Benzo(k)fluoranthene 0.004069699034147555 3 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Benzo(k)fluoranthene 0.0015247602187009755 2 +beta-Hexachlorocyclohexane Benzo(k)fluoranthene 0.0091943954994619 2 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Benzo(k)fluoranthene 0.0008331079948737106 1 +Lindane Benzo(k)fluoranthene 0.0012454045240370083 1 +delta-Hexachlorocyclohexane Benzo(k)fluoranthene 0.0008174787101153434 1 +epsilon-Hexachlorocyclohexane Benzo(k)fluoranthene 0.0009142125494254015 1 +Pentachlorobenzene Benzo(k)fluoranthene 0.01943588425154578 2 +Hexachlorobenzene Benzo(k)fluoranthene 0.002288468727529997 1 +2,4'-Dichlorodiphenyldichloroethane Benzo(k)fluoranthene 0.012237653216959892 2 +2,4'-Dichlorodiphenyltrichloroethane Benzo(k)fluoranthene 0.012918233832183894 2 +2,2',4,5,5'-Pentachlorobiphenyl Benzo(k)fluoranthene 0.0003869595738206295 1 +2,2',3,4,4',5'-Hexachlorobiphenyl Benzo(k)fluoranthene 0.0004963211795046346 1 +2,2',4,4',5,5'-Hexachlorobiphenyl Benzo(k)fluoranthene 0.0653118645334043 3 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Benzo(k)fluoranthene 0.00248459246193105 3 +2,2',5,5'-Tetrachlorobiphenyl Benzo(k)fluoranthene 0.00041167020836161344 1 +2,2',3,4',5-Pentachlorobiphenyl Benzo(k)fluoranthene 0.0007118770550560662 1 +2,3,3',4,5,6-Hexachlorobiphenyl Benzo(k)fluoranthene 0.0005225584466451501 1 +2,3,3',4',5,5',6-Heptachlorobiphenyl Benzo(k)fluoranthene 0.0005827230227813027 1 +trans-Prallethrin Benzo(k)fluoranthene 0.0014031076647894344 1 +Fenpropathrin Benzo(k)fluoranthene 0.03367845705749191 2 +Chlorpyrifos oxon Benzo(k)fluoranthene 0.04989236400610467 8 +Transfluthrin Benzo(k)fluoranthene 0.018002716888237114 3 +cis-Cyfluthrin_isomer2 Benzo(k)fluoranthene 0.015564459811668157 2 +trans-Cyfluthrin_Isomer2 Benzo(k)fluoranthene 0.0045282892377611645 1 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Benzo(k)fluoranthene 0.34948894433779115 2 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Benzo(k)fluoranthene 0.5928069546592318 4 +Estragole Benzo(k)fluoranthene 0.13023807237796825 4 +Benzyl salicylate Benzo(k)fluoranthene 0.0038453117121254985 1 +Eucalyptol Benzo(k)fluoranthene 0.002696537442822844 1 +Coumarin Benzo(k)fluoranthene 0.12912122386995087 2 +Limonene Benzo(k)fluoranthene 0.004320716656971214 2 +Isomethyl-alpha-ionone Benzo(k)fluoranthene 0.023071349061237728 2 +delta-Iraldeine Benzo(k)fluoranthene 0.012132513018795733 4 +Safrole Benzo(k)fluoranthene 0.07603179843403607 5 +Cashmeran Benzo(k)fluoranthene 0.024879465358600656 5 +Celestolide Benzo(k)fluoranthene 0.006004462707254613 3 +Phantolide Benzo(k)fluoranthene 0.004863264592279183 3 +Thiobencarb Benzo(k)fluoranthene 0.007698444928410972 1 +Isoprocarb Benzo(k)fluoranthene 0.01668384629729298 1 +Linuron Benzo(k)fluoranthene 0.01596752237072134 2 +Metobromuron Benzo(k)fluoranthene 0.01112608068685151 2 +Monolinuron Benzo(k)fluoranthene 0.02339518395643066 3 +Pirimicarb Benzo(k)fluoranthene 0.0045574295693358415 1 +Boscalid Benzo(k)fluoranthene 0.004865752369934937 2 +Butafenacil Benzo(k)fluoranthene 0.003842981348972544 1 +Myclobutanil Benzo(k)fluoranthene 0.002371305280621388 1 +Terbumeton Benzo(k)fluoranthene 0.011595927369505446 4 +Rotenone Benzo(k)fluoranthene 0.004225173112119303 2 +Enilconazole Benzo(k)fluoranthene 0.0016504847458587732 1 +Buprofezin Benzo(k)fluoranthene 0.003095591935874004 1 +Ethofumesate Benzo(k)fluoranthene 0.004001999015890093 1 +Fenamidone Benzo(k)fluoranthene 0.007238048072503043 2 +Perylene Indeno[1,2,3-cd]pyrene 0.7922540002305708 7 +Phenanthrene Indeno[1,2,3-cd]pyrene 0.6580996660569725 6 +Anthracene Indeno[1,2,3-cd]pyrene 0.6781352031687041 6 +Acenaphthene Indeno[1,2,3-cd]pyrene 0.5622301082803729 5 +Fluoranthene Indeno[1,2,3-cd]pyrene 0.750619034229082 5 +Pyrene Indeno[1,2,3-cd]pyrene 0.7367851000088981 5 +para-Terphenyl Indeno[1,2,3-cd]pyrene 0.6694225704655018 5 +Benzo[b]naphtho[2,1-d]thiophene Indeno[1,2,3-cd]pyrene 0.5686845675829802 3 +2,3-Benzofluorene Indeno[1,2,3-cd]pyrene 0.3028630564690094 5 +Benzofluoranthene Indeno[1,2,3-cd]pyrene 0.7481649470967688 5 +Benzo(k)fluoranthene Indeno[1,2,3-cd]pyrene 0.8102494856685369 7 +Indeno[1,2,3-cd]pyrene Indeno[1,2,3-cd]pyrene 1.0 19 +Dibenzanthracene Indeno[1,2,3-cd]pyrene 0.8199760140435933 10 +Dicofol Indeno[1,2,3-cd]pyrene 0.0016691398645354205 2 +Benzophenone Indeno[1,2,3-cd]pyrene 0.11400267330107441 2 +4-Methylbenzophenone Indeno[1,2,3-cd]pyrene 0.004786755583319211 1 +2,6-Dichloro-4-nitroaniline Indeno[1,2,3-cd]pyrene 0.03229597615496397 1 +1-Methylphenanthrene Indeno[1,2,3-cd]pyrene 0.4342045019854072 5 +Triclosan Indeno[1,2,3-cd]pyrene 0.06271486143353752 4 +Drometrizole Indeno[1,2,3-cd]pyrene 0.07736353705677543 2 +Enzacamene Indeno[1,2,3-cd]pyrene 0.10148666422353657 6 +2,2',3,4,5,5',6-Heptachlorobiphenyl Indeno[1,2,3-cd]pyrene 0.0010464184775562462 1 +2,4,6-Trichlorobiphenyl Indeno[1,2,3-cd]pyrene 0.006038776377371451 1 +beta-Hexachlorocyclohexane Indeno[1,2,3-cd]pyrene 0.014208455810448153 3 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Indeno[1,2,3-cd]pyrene 0.004997145027798724 3 +Lindane Indeno[1,2,3-cd]pyrene 0.006889227619801917 3 +delta-Hexachlorocyclohexane Indeno[1,2,3-cd]pyrene 0.006367661591434993 3 +epsilon-Hexachlorocyclohexane Indeno[1,2,3-cd]pyrene 0.006860756171207791 3 +Pentachlorobenzene Indeno[1,2,3-cd]pyrene 0.020326556702641753 2 +Hexachlorobenzene Indeno[1,2,3-cd]pyrene 0.0019980137938721706 1 +2,4'-Dichlorodiphenyldichloroethane Indeno[1,2,3-cd]pyrene 0.01893436400084559 3 +2,4'-Dichlorodiphenyltrichloroethane Indeno[1,2,3-cd]pyrene 0.012074042591501364 3 +2,4,4'-Trichlorobiphenyl Indeno[1,2,3-cd]pyrene 0.007758924239174444 1 +2,2',4,4',5,5'-Hexachlorobiphenyl Indeno[1,2,3-cd]pyrene 0.06139734009106189 4 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Indeno[1,2,3-cd]pyrene 0.0006509986828794137 1 +2,2',5,5'-Tetrachlorobiphenyl Indeno[1,2,3-cd]pyrene 0.0015802691971698287 1 +2,3',4,6-Tetrachlorobiphenyl Indeno[1,2,3-cd]pyrene 0.0020795344733281537 1 +2,3',5',6-Tetrachlorobiphenyl Indeno[1,2,3-cd]pyrene 0.000985679668989835 1 +cis-Prallethrin Indeno[1,2,3-cd]pyrene 0.013477062688349905 1 +trans-Prallethrin Indeno[1,2,3-cd]pyrene 0.002072345301145367 2 +Fenpropathrin Indeno[1,2,3-cd]pyrene 0.0616984766063293 5 +cis-Phenothrin Indeno[1,2,3-cd]pyrene 0.0006148842013847184 1 +trans-Phenothrin Indeno[1,2,3-cd]pyrene 0.000924178239063293 1 +Flucythrinate_isomer2 Indeno[1,2,3-cd]pyrene 0.0007150042104006115 1 +trans-Fenvalerate Indeno[1,2,3-cd]pyrene 0.000490111160772897 1 +Chlorpyrifos oxon Indeno[1,2,3-cd]pyrene 0.06634704680635377 5 +Transfluthrin Indeno[1,2,3-cd]pyrene 0.017589466398759964 3 +cis-Allethrin Indeno[1,2,3-cd]pyrene 0.0006875027244596127 1 +cis-Cyfluthrin_isomer2 Indeno[1,2,3-cd]pyrene 0.012764090797328964 1 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Indeno[1,2,3-cd]pyrene 0.3043586482249086 3 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Indeno[1,2,3-cd]pyrene 0.5238619570008933 5 +Estragole Indeno[1,2,3-cd]pyrene 0.1659372712237456 1 +Benzyl salicylate Indeno[1,2,3-cd]pyrene 0.007630798425324507 2 +Eucalyptol Indeno[1,2,3-cd]pyrene 0.0033438913959490304 2 +Coumarin Indeno[1,2,3-cd]pyrene 0.07528579108565205 1 +Limonene Indeno[1,2,3-cd]pyrene 0.002303864028429755 1 +delta-Iraldeine Indeno[1,2,3-cd]pyrene 0.0013830372949880398 1 +Safrole Indeno[1,2,3-cd]pyrene 0.06928839118929304 2 +Cashmeran Indeno[1,2,3-cd]pyrene 0.0008663716176821001 1 +Celestolide Indeno[1,2,3-cd]pyrene 0.011258167798730892 3 +Phantolide Indeno[1,2,3-cd]pyrene 0.0031809865558351516 1 +Thiobencarb Indeno[1,2,3-cd]pyrene 0.01864947530105639 2 +Linuron Indeno[1,2,3-cd]pyrene 0.04233728793705003 7 +Metobromuron Indeno[1,2,3-cd]pyrene 0.02074453715226917 2 +Monolinuron Indeno[1,2,3-cd]pyrene 0.03790188864361993 2 +Benalaxyl Indeno[1,2,3-cd]pyrene 0.00281828068463243 1 +Boscalid Indeno[1,2,3-cd]pyrene 0.02644016329777656 4 +Butafenacil Indeno[1,2,3-cd]pyrene 0.0056199970047521594 1 +Myclobutanil Indeno[1,2,3-cd]pyrene 0.08129516973473505 4 +Picoxystrobin Indeno[1,2,3-cd]pyrene 0.0027356868832836678 1 +Terbumeton Indeno[1,2,3-cd]pyrene 0.009350507581034532 2 +Enilconazole Indeno[1,2,3-cd]pyrene 0.0020332400822848924 1 +Acibenzolar-S-methyl Indeno[1,2,3-cd]pyrene 0.004549444761642005 2 +Bupirimate Indeno[1,2,3-cd]pyrene 0.019566520426608218 3 +Buprofezin Indeno[1,2,3-cd]pyrene 0.0018627184673931463 1 +Ethofumesate Indeno[1,2,3-cd]pyrene 0.026853097806534283 4 +Fenamidone Indeno[1,2,3-cd]pyrene 0.004927768302894852 2 +Perylene Dibenzanthracene 0.8172966984973474 9 +Phenanthrene Dibenzanthracene 0.675673376446657 6 +Anthracene Dibenzanthracene 0.6919973774075341 6 +Acenaphthene Dibenzanthracene 0.47005731098834536 5 +Fluoranthene Dibenzanthracene 0.7259756763970292 6 +Pyrene Dibenzanthracene 0.700521353176283 5 +para-Terphenyl Dibenzanthracene 0.6803830915129208 6 +Benzo[b]naphtho[2,1-d]thiophene Dibenzanthracene 0.5427268316078041 4 +2,3-Benzofluorene Dibenzanthracene 0.19633631639148447 6 +Benzofluoranthene Dibenzanthracene 0.8164982097287123 7 +Benzo(k)fluoranthene Dibenzanthracene 0.8478925756517399 9 +Indeno[1,2,3-cd]pyrene Dibenzanthracene 0.8199760140435933 10 +Dibenzanthracene Dibenzanthracene 1.0 19 +Dicofol Dibenzanthracene 0.0013998851469024733 1 +Benzophenone Dibenzanthracene 0.06769186294082595 3 +4-Methylbenzophenone Dibenzanthracene 0.0035909569092362086 2 +2,6-Dichloro-4-nitroaniline Dibenzanthracene 0.11154214378189962 3 +1-Methylphenanthrene Dibenzanthracene 0.3572339007844688 7 +Triclosan Dibenzanthracene 0.10545287142802563 3 +Drometrizole Dibenzanthracene 0.04571787024608717 2 +Enzacamene Dibenzanthracene 0.09302288946209027 8 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Dibenzanthracene 0.003535265504955126 1 +Octrizole Dibenzanthracene 0.0008870850189291518 1 +2,2',3,4,5,5',6-Heptachlorobiphenyl Dibenzanthracene 0.0039672444822029 2 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Dibenzanthracene 0.0016827514741955523 1 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Dibenzanthracene 0.006454082861325456 4 +Lindane Dibenzanthracene 0.008219262508622038 4 +delta-Hexachlorocyclohexane Dibenzanthracene 0.006506568123243933 4 +epsilon-Hexachlorocyclohexane Dibenzanthracene 0.007296158910894975 4 +Pentachlorobenzene Dibenzanthracene 0.020097420484594546 2 +Hexachlorobenzene Dibenzanthracene 0.002619660038754836 1 +2,4'-Dichlorodiphenyldichloroethane Dibenzanthracene 0.0115434732502578 3 +2,4'-Dichlorodiphenyltrichloroethane Dibenzanthracene 0.013372422857099425 2 +2,2',4,5,5'-Pentachlorobiphenyl Dibenzanthracene 0.0008715504745513929 1 +2,2',3,4,4',5'-Hexachlorobiphenyl Dibenzanthracene 0.0011178660221692392 1 +2,2',4,4',5,5'-Hexachlorobiphenyl Dibenzanthracene 0.07301952711955365 3 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Dibenzanthracene 0.0029970884948745907 2 +2,2',5,5'-Tetrachlorobiphenyl Dibenzanthracene 0.0009272063278179762 1 +2,2',3,4',5-Pentachlorobiphenyl Dibenzanthracene 0.0016033633152696166 1 +2,3,3',4,5,6-Hexachlorobiphenyl Dibenzanthracene 0.0011769603156673188 1 +2,3,3',4',5,5',6-Heptachlorobiphenyl Dibenzanthracene 0.0013124692122812932 1 +trans-Prallethrin Dibenzanthracene 0.009360749439890965 4 +cis-Resmethrin Dibenzanthracene 0.005501918788031184 2 +Fenpropathrin Dibenzanthracene 0.09021310117780046 5 +cis-Cyphenothrin Dibenzanthracene 0.004819188086955882 2 +Flucythrinate_isomer2 Dibenzanthracene 0.0014723466691533118 2 +trans-Fenvalerate Dibenzanthracene 0.001215448793259116 1 +Deltamethrin Dibenzanthracene 0.0010895837860494609 1 +Chlorpyrifos oxon Dibenzanthracene 0.0713989546947695 5 +Transfluthrin Dibenzanthracene 0.01678010561985669 3 +cis-Cypermethrin_isomer2 Dibenzanthracene 0.0006938344711849388 1 +trans-Cypermethrin_isomer2 Dibenzanthracene 0.0019809102702171687 1 +cis-Cyfluthrin_isomer2 Dibenzanthracene 0.015039317004137553 3 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Dibenzanthracene 0.3008604992737828 2 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Dibenzanthracene 0.5396603811737175 4 +Estragole Dibenzanthracene 0.09721314231717013 4 +Benzyl salicylate Dibenzanthracene 0.0064433590644587405 1 +Camphor Dibenzanthracene 0.002495762365793623 1 +Eucalyptol Dibenzanthracene 0.002530635163215663 1 +Coumarin Dibenzanthracene 0.11741743469427213 1 +Limonene Dibenzanthracene 0.0047012901948587866 2 +delta-Iraldeine Dibenzanthracene 0.007604309129300225 3 +Safrole Dibenzanthracene 0.06576906138909897 4 +Cashmeran Dibenzanthracene 0.0034990544926896128 2 +Celestolide Dibenzanthracene 0.009331819642982717 2 +Phantolide Dibenzanthracene 0.0029237236298542434 1 +Thiobencarb Dibenzanthracene 0.012899824156074642 1 +Isoprocarb Dibenzanthracene 0.028587676600910845 2 +Linuron Dibenzanthracene 0.03246871478787902 4 +Metobromuron Dibenzanthracene 0.029385061735434596 3 +Monolinuron Dibenzanthracene 0.05371039403279586 3 +Pirimicarb Dibenzanthracene 0.006445798274068568 1 +Benzoximate Dibenzanthracene 0.003007844067592539 1 +Boscalid Dibenzanthracene 0.017556713889013604 3 +Butafenacil Dibenzanthracene 0.06489132663333422 2 +Myclobutanil Dibenzanthracene 0.009366116704298485 4 +Oxadixyl Dibenzanthracene 0.0006112163321522216 1 +Terbumeton Dibenzanthracene 0.02289609479470422 4 +Bupirimate Dibenzanthracene 0.01895236821118636 3 +Buprofezin Dibenzanthracene 0.010331218772150185 3 +Ethofumesate Dibenzanthracene 0.046937164657672496 4 +Fenamidone Dibenzanthracene 0.0071872334678916685 2 +Benzo[b]naphtho[2,1-d]thiophene Dicofol 0.0012121434465872125 1 +2,3-Benzofluorene Dicofol 0.03433300335610451 1 +Indeno[1,2,3-cd]pyrene Dicofol 0.0016691398645354205 2 +Dibenzanthracene Dicofol 0.0013998851469024733 1 +Dicofol Dicofol 1.0 66 +2,4,6-Tribromophenol Dicofol 0.006053060462405348 4 +1-Methylphenanthrene Dicofol 0.018168556173317838 1 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Dicofol 0.0003037902867160324 2 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Dicofol 0.012097227562693241 16 +2,4'-Dichlorodiphenyldichloroethane Dicofol 0.002012737429080792 1 +Bifenthrin Dicofol 6.145939160975022e-05 1 +cis-Cyphenothrin Dicofol 0.0005487419970914719 2 +Flucythrinate_isomer1 Dicofol 0.00033474009014240806 1 +Flucythrinate_isomer2 Dicofol 0.00020770270238924782 1 +cis-Fenvalerate Dicofol 0.0008562520059980059 2 +trans-Fenvalerate Dicofol 0.0007478203392494404 1 +trans-Cypermethrin_isomer2 Dicofol 7.205934412291985e-05 1 +cis-Cyfluthrin_isomer2 Dicofol 0.00048806197903826775 1 +trans-Cyfluthrin_Isomer2 Dicofol 0.0006042208870608913 1 +Picoxystrobin Dicofol 0.00023850245122666072 1 +Rotenone Dicofol 0.000406980087738081 1 +Perylene Benzophenone 0.08849313203633093 3 +Phenanthrene Benzophenone 0.1720257687022884 3 +Anthracene Benzophenone 0.16704372909180293 5 +Acenaphthene Benzophenone 0.39796045561021 3 +Fluoranthene Benzophenone 0.2075323052501141 2 +Pyrene Benzophenone 0.22806254596611783 2 +para-Terphenyl Benzophenone 0.255910857330552 6 +Benzo[b]naphtho[2,1-d]thiophene Benzophenone 0.14730759421617515 2 +2,3-Benzofluorene Benzophenone 0.433437337330284 4 +Benzofluoranthene Benzophenone 0.01172671823029404 3 +Benzo(k)fluoranthene Benzophenone 0.08262402969078358 3 +Indeno[1,2,3-cd]pyrene Benzophenone 0.11400267330107441 2 +Dibenzanthracene Benzophenone 0.06769186294082595 3 +Benzophenone Benzophenone 1.0 21 +4-Methylbenzophenone Benzophenone 0.7483985411202837 11 +2,4,6-Tribromophenol Benzophenone 0.0005367301626820615 1 +2,6-Dichloro-4-nitroaniline Benzophenone 0.05509629872442465 5 +1-Methylphenanthrene Benzophenone 0.38954668244622775 6 +Triclosan Benzophenone 0.009507644986718113 2 +Drometrizole Benzophenone 0.17890101924399138 6 +Enzacamene Benzophenone 0.070482855533577 16 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Benzophenone 0.004190971631322698 1 +1,2,7,9-Tetrachlorodibenzofuran Benzophenone 0.00040714983913707486 1 +2,2',3,4,5,5',6-Heptachlorobiphenyl Benzophenone 0.007831184298586941 4 +2,4,6-Trichlorobiphenyl Benzophenone 0.010141050210584708 3 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Benzophenone 0.0035745756793947674 3 +Mirex Benzophenone 0.000735293984202452 1 +beta-Hexachlorocyclohexane Benzophenone 0.006130641011878299 3 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Benzophenone 0.002985310400510321 3 +Lindane Benzophenone 0.0027246061857151625 2 +delta-Hexachlorocyclohexane Benzophenone 0.002511360569944139 2 +epsilon-Hexachlorocyclohexane Benzophenone 0.0034189279584077264 3 +Pentachlorobenzene Benzophenone 0.018780430867357808 3 +Hexachlorobenzene Benzophenone 0.008250955576025827 2 +2,4'-Dichlorodiphenyldichloroethylene Benzophenone 0.00014746487459311007 1 +2,4'-Dichlorodiphenyldichloroethane Benzophenone 0.004103717379576695 2 +2,4'-Dichlorodiphenyltrichloroethane Benzophenone 0.0007131591844600223 3 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Benzophenone 0.0007855890218434461 1 +2,2',4,5,5'-Pentachlorobiphenyl Benzophenone 0.0032631525706295207 3 +2,2',3,4,4',5'-Hexachlorobiphenyl Benzophenone 0.0037281646928297107 3 +2,2',4,4',5,5'-Hexachlorobiphenyl Benzophenone 0.0009878996634264578 3 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Benzophenone 0.006104828377873458 4 +2,2',5,5'-Tetrachlorobiphenyl Benzophenone 0.0023158380883554525 3 +2,3',4,6-Tetrachlorobiphenyl Benzophenone 0.00028019714776983 1 +2,3',5',6-Tetrachlorobiphenyl Benzophenone 0.00047700690869775477 1 +2,2',3,4',5-Pentachlorobiphenyl Benzophenone 0.004553894722023777 4 +2,3',4,4',5',6-Hexachlorobiphenyl Benzophenone 0.001257536370659549 2 +2,3,3',4,5,6-Hexachlorobiphenyl Benzophenone 0.001828328596924355 4 +2,3,3',4',5',6-Hexachlorobiphenyl Benzophenone 0.0009972279014523525 2 +2,3,3',4',5,6-Hexachlorobiphenyl Benzophenone 0.00014464579329809417 1 +2,3,3',4',5,5',6-Heptachlorobiphenyl Benzophenone 0.0024976817874230294 3 +cis-Prallethrin Benzophenone 0.015557702507530186 1 +trans-Prallethrin Benzophenone 0.00025554006092283173 1 +cis-Cyphenothrin Benzophenone 0.00033368020737881886 1 +Deltamethrin Benzophenone 0.0003600841126294406 1 +Chlorpyrifos oxon Benzophenone 0.01975346948952687 9 +Transfluthrin Benzophenone 0.009338571415306751 2 +cis-Allethrin Benzophenone 0.00015730914419347366 1 +trans-Cypermethrin_isomer2 Benzophenone 0.0008617151112408824 2 +cis-Cyfluthrin_isomer1 Benzophenone 7.751934913468617e-05 1 +cis-Cyfluthrin_isomer2 Benzophenone 0.0015536515685051799 3 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Benzophenone 0.023057630203106614 2 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Benzophenone 0.03576124722204049 2 +Estragole Benzophenone 0.3058771997362749 6 +Benzyl benzoate Benzophenone 0.020371889233062462 4 +Benzyl cinnamate Benzophenone 0.0066721002114815495 3 +Benzyl salicylate Benzophenone 0.0002817939013208297 1 +Camphor Benzophenone 0.0011389209442002933 2 +Eucalyptol Benzophenone 0.06244559792134968 4 +Coumarin Benzophenone 0.02509161558062278 2 +Limonene Benzophenone 0.009930108262664564 7 +Isomethyl-alpha-ionone Benzophenone 0.004648027564729531 3 +delta-Iraldeine Benzophenone 0.016973226060843633 7 +Safrole Benzophenone 0.15285086128742875 8 +Cashmeran Benzophenone 0.03577016437997416 10 +Celestolide Benzophenone 0.007621170312573415 5 +Phantolide Benzophenone 0.004980641877311987 5 +Propham Benzophenone 0.01681233459405117 3 +Propoxur Benzophenone 0.009894376496558685 2 +Thiobencarb Benzophenone 0.00025956040548330713 1 +Linuron Benzophenone 0.021886692422782194 7 +Metobromuron Benzophenone 0.028341866817288522 5 +Monolinuron Benzophenone 0.021832026442691537 5 +Pirimicarb Benzophenone 0.00020320825945838042 1 +Benalaxyl Benzophenone 7.88350181013205e-05 1 +Boscalid Benzophenone 0.000761287118673183 2 +Myclobutanil Benzophenone 0.006500612589461042 5 +Oxadixyl Benzophenone 0.000572823937051084 2 +Picoxystrobin Benzophenone 0.0015957816567687348 3 +Terbumeton Benzophenone 0.007354928102602901 5 +Rotenone Benzophenone 9.93118015167888e-05 1 +Enilconazole Benzophenone 0.032089510161029976 3 +Acibenzolar-S-methyl Benzophenone 0.001537237467333919 2 +Bupirimate Benzophenone 0.015822689504649805 5 +Buprofezin Benzophenone 0.003020648798786029 4 +Carboxin Benzophenone 0.0019384975260878115 1 +Ethofumesate Benzophenone 0.003577411274444052 2 +Fenamidone Benzophenone 0.07913720198135349 3 +Perylene 4-Methylbenzophenone 0.0040900408841154 2 +Phenanthrene 4-Methylbenzophenone 0.017013255636244982 4 +Anthracene 4-Methylbenzophenone 0.02017915603596343 6 +Acenaphthene 4-Methylbenzophenone 0.017018356257655326 1 +Fluoranthene 4-Methylbenzophenone 0.014972578114224299 2 +Pyrene 4-Methylbenzophenone 0.017023996291503182 2 +para-Terphenyl 4-Methylbenzophenone 0.21186687320388356 6 +Benzo[b]naphtho[2,1-d]thiophene 4-Methylbenzophenone 0.01597966561619336 5 +2,3-Benzofluorene 4-Methylbenzophenone 0.019239956274875306 2 +Benzofluoranthene 4-Methylbenzophenone 0.0017532183164718155 2 +Benzo(k)fluoranthene 4-Methylbenzophenone 0.0037517486463532956 2 +Indeno[1,2,3-cd]pyrene 4-Methylbenzophenone 0.004786755583319211 1 +Dibenzanthracene 4-Methylbenzophenone 0.0035909569092362086 2 +Benzophenone 4-Methylbenzophenone 0.7483985411202837 11 +4-Methylbenzophenone 4-Methylbenzophenone 1.0 23 +2,6-Dichloro-4-nitroaniline 4-Methylbenzophenone 0.014660575500140854 6 +1-Methylphenanthrene 4-Methylbenzophenone 0.030364249497011647 5 +Triclosan 4-Methylbenzophenone 0.0025236827882971526 3 +Drometrizole 4-Methylbenzophenone 0.03176887107279285 5 +Enzacamene 4-Methylbenzophenone 0.14690028994046275 19 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 4-Methylbenzophenone 0.454058261625239 3 +1,2,7,9-Tetrachlorodibenzofuran 4-Methylbenzophenone 0.00034133218808738574 1 +2,2',3,4,5,5',6-Heptachlorobiphenyl 4-Methylbenzophenone 0.013932063312172685 4 +2,4,6-Trichlorobiphenyl 4-Methylbenzophenone 0.011603085960897003 4 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl 4-Methylbenzophenone 0.003413476883198028 4 +beta-Hexachlorocyclohexane 4-Methylbenzophenone 0.009400069798370027 4 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane 4-Methylbenzophenone 0.012899548943804313 5 +Lindane 4-Methylbenzophenone 0.012501887432353276 4 +delta-Hexachlorocyclohexane 4-Methylbenzophenone 0.012269860716841654 4 +epsilon-Hexachlorocyclohexane 4-Methylbenzophenone 0.013227342204109482 5 +Pentachlorobenzene 4-Methylbenzophenone 0.010904134015798189 4 +Hexachlorobenzene 4-Methylbenzophenone 0.018020755655145146 3 +2,4'-Dichlorodiphenyldichloroethylene 4-Methylbenzophenone 0.0005913200955358729 1 +2,4'-Dichlorodiphenyldichloroethane 4-Methylbenzophenone 0.00986772390505048 4 +1,2,7,9-Tetrachlorodibenzo-p-dioxin 4-Methylbenzophenone 0.008765422928682761 2 +2,2',4,5,5'-Pentachlorobiphenyl 4-Methylbenzophenone 0.006829370252789226 5 +2,3',4,4',5-Pentachlorobiphenyl 4-Methylbenzophenone 0.0004575401543376304 2 +2,2',3,4,4',5'-Hexachlorobiphenyl 4-Methylbenzophenone 0.006807120920937916 5 +2,2',4,4',5,5'-Hexachlorobiphenyl 4-Methylbenzophenone 0.004403262101749288 2 +2,2',3,4,4',5,5'-Heptachlorobiphenyl 4-Methylbenzophenone 0.009167736189038576 4 +2,2',5,5'-Tetrachlorobiphenyl 4-Methylbenzophenone 0.005418703121131172 4 +2,3',4,6-Tetrachlorobiphenyl 4-Methylbenzophenone 0.0012896138629281484 2 +2,3',5',6-Tetrachlorobiphenyl 4-Methylbenzophenone 0.0020859057659371426 2 +2,2',3,4',5-Pentachlorobiphenyl 4-Methylbenzophenone 0.008901752905838388 5 +3,3',4,5,5'-Pentachlorobiphenyl 4-Methylbenzophenone 0.00020443287280913188 1 +2,3',4,4',5',6-Hexachlorobiphenyl 4-Methylbenzophenone 0.0029007327848312903 3 +2,3,3',4,5,6-Hexachlorobiphenyl 4-Methylbenzophenone 0.004099409425322855 6 +2,3,3',4',5',6-Hexachlorobiphenyl 4-Methylbenzophenone 0.002333894714387482 3 +2,3,3',4',5,6-Hexachlorobiphenyl 4-Methylbenzophenone 0.0005800158481665128 1 +2,3,3',4',5,5',6-Heptachlorobiphenyl 4-Methylbenzophenone 0.0029934046692880437 3 +cis-Prallethrin 4-Methylbenzophenone 0.0166136679602503 1 +trans-Prallethrin 4-Methylbenzophenone 0.0001690862014307517 1 +cis-Tetramethrin 4-Methylbenzophenone 0.0009573008464373306 2 +Fenpropathrin 4-Methylbenzophenone 0.017577106383059045 1 +trans-Phenothrin 4-Methylbenzophenone 6.936952519183004e-05 1 +cis-Cyphenothrin 4-Methylbenzophenone 0.0004564756954246037 1 +Deltamethrin 4-Methylbenzophenone 0.0025520855003121528 3 +Chlorpyrifos oxon 4-Methylbenzophenone 0.007802243044932812 6 +Transfluthrin 4-Methylbenzophenone 0.000933355578042268 2 +cis-Allethrin 4-Methylbenzophenone 5.3710308308118855e-05 1 +trans-Cypermethrin_isomer2 4-Methylbenzophenone 0.0016159930336601647 3 +cis-Cyfluthrin_isomer1 4-Methylbenzophenone 0.000331340325054666 1 +trans-Cyfluthrin_isomer1 4-Methylbenzophenone 0.00013530926180626098 1 +cis-Cyfluthrin_isomer2 4-Methylbenzophenone 0.0008313835353004529 4 +trans-Cyfluthrin_Isomer2 4-Methylbenzophenone 0.000979051677615082 1 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 4-Methylbenzophenone 0.007030907391875099 4 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 4-Methylbenzophenone 0.005066700148817987 3 +Estragole 4-Methylbenzophenone 0.08983267238561103 9 +Benzyl benzoate 4-Methylbenzophenone 0.03909095251332548 4 +Benzyl cinnamate 4-Methylbenzophenone 0.023917245329784755 4 +Benzyl salicylate 4-Methylbenzophenone 0.0009458242185579494 1 +Camphor 4-Methylbenzophenone 0.03307824451325605 3 +Eucalyptol 4-Methylbenzophenone 0.30755603820926647 6 +Limonene 4-Methylbenzophenone 0.09948257522786408 7 +Isomethyl-alpha-ionone 4-Methylbenzophenone 0.04665634767601388 6 +delta-Iraldeine 4-Methylbenzophenone 0.07835595970555077 8 +Safrole 4-Methylbenzophenone 0.0408674722335682 6 +Cashmeran 4-Methylbenzophenone 0.3560840010563466 13 +Celestolide 4-Methylbenzophenone 0.4377855442214253 8 +Phantolide 4-Methylbenzophenone 0.4719952650174602 7 +Propham 4-Methylbenzophenone 0.0055786005777489055 2 +Propoxur 4-Methylbenzophenone 0.007928192648778276 2 +Thiobencarb 4-Methylbenzophenone 0.001364163714248915 3 +Isoprocarb 4-Methylbenzophenone 0.0002431872613026578 1 +Linuron 4-Methylbenzophenone 0.0098587377580896 3 +Metobromuron 4-Methylbenzophenone 0.01318363063567062 3 +Monolinuron 4-Methylbenzophenone 0.010580008009848983 3 +Pirimicarb 4-Methylbenzophenone 0.003078902073190011 2 +Benalaxyl 4-Methylbenzophenone 0.03436731446866057 5 +Boscalid 4-Methylbenzophenone 0.008394110491725145 1 +Myclobutanil 4-Methylbenzophenone 0.01363436973167736 6 +Oxadixyl 4-Methylbenzophenone 0.0020610186038353194 2 +Picoxystrobin 4-Methylbenzophenone 0.011174013722438276 5 +Terbumeton 4-Methylbenzophenone 0.3159398854040644 7 +Enilconazole 4-Methylbenzophenone 0.052959950174165306 5 +Acibenzolar-S-methyl 4-Methylbenzophenone 0.0016320011848117604 2 +Bupirimate 4-Methylbenzophenone 0.02513401812314624 5 +Buprofezin 4-Methylbenzophenone 0.0033367996063027694 2 +Carboxin 4-Methylbenzophenone 0.008703642638199748 2 +Ethofumesate 4-Methylbenzophenone 0.009870967110749751 2 +Fenamidone 4-Methylbenzophenone 0.06304990188039904 5 +Phenanthrene 2,4,6-Tribromophenol 0.005434303132218305 2 +Anthracene 2,4,6-Tribromophenol 0.005267937592972814 2 +para-Terphenyl 2,4,6-Tribromophenol 0.0024844343236960415 1 +2,3-Benzofluorene 2,4,6-Tribromophenol 0.001941547158051917 1 +Benzofluoranthene 2,4,6-Tribromophenol 0.002705950478047993 1 +Benzo(k)fluoranthene 2,4,6-Tribromophenol 0.0016871384761049332 1 +Dicofol 2,4,6-Tribromophenol 0.006053060462405348 4 +Benzophenone 2,4,6-Tribromophenol 0.0005367301626820615 1 +2,4,6-Tribromophenol 2,4,6-Tribromophenol 1.0 77 +2,6-Dichloro-4-nitroaniline 2,4,6-Tribromophenol 0.02412281237248291 5 +1-Methylphenanthrene 2,4,6-Tribromophenol 0.006013011427261713 1 +Triclosan 2,4,6-Tribromophenol 0.047667787376809996 15 +Enzacamene 2,4,6-Tribromophenol 0.00039496461398916066 1 +1,2,7,9-Tetrachlorodibenzofuran 2,4,6-Tribromophenol 0.01910441589108012 8 +2,2',3,4,5,5',6-Heptachlorobiphenyl 2,4,6-Tribromophenol 0.03148087251914163 14 +2,4,6-Trichlorobiphenyl 2,4,6-Tribromophenol 0.06248703615715576 7 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl 2,4,6-Tribromophenol 0.0624287848329897 29 +Mirex 2,4,6-Tribromophenol 0.012651710377274248 6 +Pentachlorobenzene 2,4,6-Tribromophenol 0.11313608767565092 6 +Hexachlorobenzene 2,4,6-Tribromophenol 0.09917137953174263 6 +2,4'-Dichlorodiphenyldichloroethylene 2,4,6-Tribromophenol 0.02104454279757568 7 +2,4'-Dichlorodiphenyldichloroethane 2,4,6-Tribromophenol 0.0020568688649621625 1 +2,4'-Dichlorodiphenyltrichloroethane 2,4,6-Tribromophenol 0.040161401646893684 11 +1,2,7,9-Tetrachlorodibenzo-p-dioxin 2,4,6-Tribromophenol 0.0055677150946531325 4 +2,4,4'-Trichlorobiphenyl 2,4,6-Tribromophenol 0.06750862263503107 7 +2,2',4,5,5'-Pentachlorobiphenyl 2,4,6-Tribromophenol 0.02893330624671981 7 +2,3',4,4',5-Pentachlorobiphenyl 2,4,6-Tribromophenol 0.031697461587076224 5 +2,2',3,4,4',5'-Hexachlorobiphenyl 2,4,6-Tribromophenol 0.03250273639637616 10 +2,2',4,4',5,5'-Hexachlorobiphenyl 2,4,6-Tribromophenol 0.20337813822351672 19 +2,2',3,4,4',5,5'-Heptachlorobiphenyl 2,4,6-Tribromophenol 0.04188242300260232 16 +2,2',5,5'-Tetrachlorobiphenyl 2,4,6-Tribromophenol 0.02751283652196366 8 +2,3',4,6-Tetrachlorobiphenyl 2,4,6-Tribromophenol 0.03715096409552081 9 +2,3',5',6-Tetrachlorobiphenyl 2,4,6-Tribromophenol 0.032758698621583586 6 +2,2',3,4',5-Pentachlorobiphenyl 2,4,6-Tribromophenol 0.029945251391413304 9 +2,3,3',4,5-Pentachlorobiphenyl 2,4,6-Tribromophenol 0.03141567160663717 6 +3,3',4,5,5'-Pentachlorobiphenyl 2,4,6-Tribromophenol 0.037205613908455726 5 +2,3',4,4',5',6-Hexachlorobiphenyl 2,4,6-Tribromophenol 0.038805255186813686 11 +2,3,3',4,5,6-Hexachlorobiphenyl 2,4,6-Tribromophenol 0.03455494670089082 10 +2,3,3',4',5',6-Hexachlorobiphenyl 2,4,6-Tribromophenol 0.037431839677346625 10 +2,3,3',4',5,6-Hexachlorobiphenyl 2,4,6-Tribromophenol 0.02998264018544258 9 +2,3,3',4',5,5',6-Heptachlorobiphenyl 2,4,6-Tribromophenol 0.0398332830070199 13 +cis-Prallethrin 2,4,6-Tribromophenol 0.006040901555197779 6 +trans-Prallethrin 2,4,6-Tribromophenol 0.0038902884646833144 2 +trans-Resmethrin 2,4,6-Tribromophenol 0.0645295939337865 11 +cis-Phenothrin 2,4,6-Tribromophenol 0.0019672745927893226 2 +trans-Phenothrin 2,4,6-Tribromophenol 0.0006421646542760489 2 +Chlorpyrifos oxon 2,4,6-Tribromophenol 0.02222980411740443 9 +cis-Allethrin 2,4,6-Tribromophenol 0.0018517432926059398 3 +trans-Allethrin 2,4,6-Tribromophenol 0.0010749512368904385 2 +trans-Cypermethrin_isomer1 2,4,6-Tribromophenol 0.0016225950688379372 1 +cis-Cypermethrin_isomer2 2,4,6-Tribromophenol 0.0004525991234747953 1 +trans-Cypermethrin_isomer2 2,4,6-Tribromophenol 0.0019356714827925801 3 +cis-Cyfluthrin_isomer2 2,4,6-Tribromophenol 0.0007538435822843642 1 +trans-Cyfluthrin_Isomer2 2,4,6-Tribromophenol 0.0003460628759717886 1 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 2,4,6-Tribromophenol 0.0010331134229019897 3 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 2,4,6-Tribromophenol 0.004526226422486214 8 +Estragole 2,4,6-Tribromophenol 0.007652663038239494 1 +Coumarin 2,4,6-Tribromophenol 0.0022132099386291434 1 +Limonene 2,4,6-Tribromophenol 0.0005098374779564526 1 +Safrole 2,4,6-Tribromophenol 0.008002659507285176 1 +Iprovalicarb isomer 2 2,4,6-Tribromophenol 0.2855556607075043 6 +Thiobencarb 2,4,6-Tribromophenol 0.00013844181553947203 1 +Isoprocarb 2,4,6-Tribromophenol 0.0007536088454168457 1 +Linuron 2,4,6-Tribromophenol 0.0030145134913660016 4 +Metobromuron 2,4,6-Tribromophenol 0.00343497390741371 3 +Monolinuron 2,4,6-Tribromophenol 0.001543096953656982 2 +Boscalid 2,4,6-Tribromophenol 0.0006277168551256998 1 +Myclobutanil 2,4,6-Tribromophenol 0.0018187639829627521 1 +Rotenone 2,4,6-Tribromophenol 0.010209596812650898 3 +Acibenzolar-S-methyl 2,4,6-Tribromophenol 0.001036705587909716 1 +Bupirimate 2,4,6-Tribromophenol 0.04942958580494405 3 +Ethofumesate 2,4,6-Tribromophenol 0.040875113166139176 3 +Fenamidone 2,4,6-Tribromophenol 0.006318930777064041 3 +Perylene 2,6-Dichloro-4-nitroaniline 0.06076643210788908 4 +Phenanthrene 2,6-Dichloro-4-nitroaniline 0.09388409497296325 4 +Anthracene 2,6-Dichloro-4-nitroaniline 0.08760997033708308 4 +Acenaphthene 2,6-Dichloro-4-nitroaniline 0.013014740414810546 3 +Fluoranthene 2,6-Dichloro-4-nitroaniline 0.0410821589832268 3 +Pyrene 2,6-Dichloro-4-nitroaniline 0.03115003702575934 1 +para-Terphenyl 2,6-Dichloro-4-nitroaniline 0.15446725244990617 5 +Benzo[b]naphtho[2,1-d]thiophene 2,6-Dichloro-4-nitroaniline 0.04476812451497182 4 +2,3-Benzofluorene 2,6-Dichloro-4-nitroaniline 0.013876198720362354 5 +Benzofluoranthene 2,6-Dichloro-4-nitroaniline 0.12291993657993028 4 +Benzo(k)fluoranthene 2,6-Dichloro-4-nitroaniline 0.08558540190476768 4 +Indeno[1,2,3-cd]pyrene 2,6-Dichloro-4-nitroaniline 0.03229597615496397 1 +Dibenzanthracene 2,6-Dichloro-4-nitroaniline 0.11154214378189962 3 +Benzophenone 2,6-Dichloro-4-nitroaniline 0.05509629872442465 5 +4-Methylbenzophenone 2,6-Dichloro-4-nitroaniline 0.014660575500140854 6 +2,4,6-Tribromophenol 2,6-Dichloro-4-nitroaniline 0.02412281237248291 5 +2,6-Dichloro-4-nitroaniline 2,6-Dichloro-4-nitroaniline 1.0 72 +1-Methylphenanthrene 2,6-Dichloro-4-nitroaniline 0.0290243954916633 6 +Triclosan 2,6-Dichloro-4-nitroaniline 0.01790562396030412 11 +Drometrizole 2,6-Dichloro-4-nitroaniline 0.12602240741034332 6 +Enzacamene 2,6-Dichloro-4-nitroaniline 0.07683501991304836 12 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 2,6-Dichloro-4-nitroaniline 0.012866669200786171 2 +Octrizole 2,6-Dichloro-4-nitroaniline 0.0725641546530728 1 +1,2,7,9-Tetrachlorodibenzofuran 2,6-Dichloro-4-nitroaniline 0.036765675142189216 4 +2,2',3,4,5,5',6-Heptachlorobiphenyl 2,6-Dichloro-4-nitroaniline 0.03330260743490066 10 +2,4,6-Trichlorobiphenyl 2,6-Dichloro-4-nitroaniline 0.014581555423662922 9 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl 2,6-Dichloro-4-nitroaniline 0.022823375758812853 8 +Mirex 2,6-Dichloro-4-nitroaniline 0.0083171818168992 2 +beta-Hexachlorocyclohexane 2,6-Dichloro-4-nitroaniline 0.0002556045344442958 2 +Pentachlorobenzene 2,6-Dichloro-4-nitroaniline 0.022020249702455436 10 +Hexachlorobenzene 2,6-Dichloro-4-nitroaniline 0.006174753827283636 6 +2,4'-Dichlorodiphenyldichloroethylene 2,6-Dichloro-4-nitroaniline 0.003990511136093737 5 +2,4'-Dichlorodiphenyldichloroethane 2,6-Dichloro-4-nitroaniline 0.019152869609908835 3 +2,4'-Dichlorodiphenyltrichloroethane 2,6-Dichloro-4-nitroaniline 0.028892270519706133 11 +1,2,7,9-Tetrachlorodibenzo-p-dioxin 2,6-Dichloro-4-nitroaniline 0.01567168166409329 6 +2,4,4'-Trichlorobiphenyl 2,6-Dichloro-4-nitroaniline 0.01052221378584088 7 +2,2',4,5,5'-Pentachlorobiphenyl 2,6-Dichloro-4-nitroaniline 0.011217216485359121 7 +2,3',4,4',5-Pentachlorobiphenyl 2,6-Dichloro-4-nitroaniline 0.005424653616812808 5 +2,2',3,4,4',5'-Hexachlorobiphenyl 2,6-Dichloro-4-nitroaniline 0.01599927524589099 8 +2,2',4,4',5,5'-Hexachlorobiphenyl 2,6-Dichloro-4-nitroaniline 0.062487592063926845 7 +2,2',3,4,4',5,5'-Heptachlorobiphenyl 2,6-Dichloro-4-nitroaniline 0.02826512654930173 9 +2,2',5,5'-Tetrachlorobiphenyl 2,6-Dichloro-4-nitroaniline 0.01033772279883704 8 +2,3',4,6-Tetrachlorobiphenyl 2,6-Dichloro-4-nitroaniline 0.004733709428191487 7 +2,3',5',6-Tetrachlorobiphenyl 2,6-Dichloro-4-nitroaniline 0.0030732405527375555 4 +2,2',3,4',5-Pentachlorobiphenyl 2,6-Dichloro-4-nitroaniline 0.016783181890613428 7 +2,3,3',4,5-Pentachlorobiphenyl 2,6-Dichloro-4-nitroaniline 0.004003950033761881 4 +3,3',4,5,5'-Pentachlorobiphenyl 2,6-Dichloro-4-nitroaniline 0.00453209705755011 4 +2,3',4,4',5',6-Hexachlorobiphenyl 2,6-Dichloro-4-nitroaniline 0.007305380531072601 6 +2,3,3',4,5,6-Hexachlorobiphenyl 2,6-Dichloro-4-nitroaniline 0.01773219055243733 11 +2,3,3',4',5',6-Hexachlorobiphenyl 2,6-Dichloro-4-nitroaniline 0.007153559929764287 6 +2,3,3',4',5,6-Hexachlorobiphenyl 2,6-Dichloro-4-nitroaniline 0.006031103781943743 4 +2,3,3',4',5,5',6-Heptachlorobiphenyl 2,6-Dichloro-4-nitroaniline 0.020556135862225575 9 +cis-Prallethrin 2,6-Dichloro-4-nitroaniline 0.004461017980772748 2 +trans-Prallethrin 2,6-Dichloro-4-nitroaniline 0.0015897128827452962 1 +trans-Resmethrin 2,6-Dichloro-4-nitroaniline 0.0007985905428104143 3 +cis-Tetramethrin 2,6-Dichloro-4-nitroaniline 0.0031969599056281615 3 +cis-Phenothrin 2,6-Dichloro-4-nitroaniline 0.0030324631677645284 5 +trans-Phenothrin 2,6-Dichloro-4-nitroaniline 0.0009598498039847676 3 +Deltamethrin 2,6-Dichloro-4-nitroaniline 0.005331660351007394 3 +Chlorpyrifos oxon 2,6-Dichloro-4-nitroaniline 0.17119253502039386 17 +cis-Allethrin 2,6-Dichloro-4-nitroaniline 0.0012846629246096892 3 +trans-Allethrin 2,6-Dichloro-4-nitroaniline 0.0032895192632849475 4 +cis-Cypermethrin_isomer2 2,6-Dichloro-4-nitroaniline 0.002355761599899925 3 +trans-Cypermethrin_isomer2 2,6-Dichloro-4-nitroaniline 0.01115655896991165 6 +cis-Cyfluthrin_isomer1 2,6-Dichloro-4-nitroaniline 0.0032599270227408597 4 +trans-Cyfluthrin_isomer1 2,6-Dichloro-4-nitroaniline 0.0005722914499201111 1 +cis-Cyfluthrin_isomer2 2,6-Dichloro-4-nitroaniline 0.0011056218380623164 1 +trans-Cyfluthrin_Isomer2 2,6-Dichloro-4-nitroaniline 0.00125202945793276 2 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 2,6-Dichloro-4-nitroaniline 0.0076627523356734 9 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 2,6-Dichloro-4-nitroaniline 0.0065954876485367535 10 +Estragole 2,6-Dichloro-4-nitroaniline 0.05540582767889905 10 +Benzyl benzoate 2,6-Dichloro-4-nitroaniline 0.04314064798796677 4 +Benzyl cinnamate 2,6-Dichloro-4-nitroaniline 0.1105082116018659 6 +Benzyl salicylate 2,6-Dichloro-4-nitroaniline 0.0009800317872075259 1 +Camphor 2,6-Dichloro-4-nitroaniline 0.08172251636293043 5 +Eucalyptol 2,6-Dichloro-4-nitroaniline 0.09465765321002464 8 +Coumarin 2,6-Dichloro-4-nitroaniline 0.34542929919277615 3 +Limonene 2,6-Dichloro-4-nitroaniline 0.05588256379251382 7 +Isomethyl-alpha-ionone 2,6-Dichloro-4-nitroaniline 0.07992764582706312 4 +delta-Iraldeine 2,6-Dichloro-4-nitroaniline 0.050744863993523334 8 +Safrole 2,6-Dichloro-4-nitroaniline 0.27781610677984525 9 +Cashmeran 2,6-Dichloro-4-nitroaniline 0.05052257158133107 9 +Celestolide 2,6-Dichloro-4-nitroaniline 0.038314934985391444 7 +Phantolide 2,6-Dichloro-4-nitroaniline 0.020681133172007583 6 +Iprovalicarb isomer 2 2,6-Dichloro-4-nitroaniline 0.0004059032086177284 1 +Propham 2,6-Dichloro-4-nitroaniline 0.002897699502998529 1 +Propoxur 2,6-Dichloro-4-nitroaniline 0.10524025428157635 3 +Isoprocarb 2,6-Dichloro-4-nitroaniline 0.02172702730312946 2 +Linuron 2,6-Dichloro-4-nitroaniline 0.015688697116478374 19 +Metobromuron 2,6-Dichloro-4-nitroaniline 0.02286462409388302 8 +Monolinuron 2,6-Dichloro-4-nitroaniline 0.015512166176950499 7 +Pirimicarb 2,6-Dichloro-4-nitroaniline 0.008645399658938355 2 +Benalaxyl 2,6-Dichloro-4-nitroaniline 0.0027275292811651157 1 +Boscalid 2,6-Dichloro-4-nitroaniline 0.00389291351811689 2 +Myclobutanil 2,6-Dichloro-4-nitroaniline 0.09449641128887559 8 +Oxadixyl 2,6-Dichloro-4-nitroaniline 0.004584953765445794 4 +Picoxystrobin 2,6-Dichloro-4-nitroaniline 0.00882075609758709 2 +Terbumeton 2,6-Dichloro-4-nitroaniline 0.0946845790285612 5 +Rotenone 2,6-Dichloro-4-nitroaniline 0.000583509299150419 2 +Enilconazole 2,6-Dichloro-4-nitroaniline 0.02290300093473022 7 +Acibenzolar-S-methyl 2,6-Dichloro-4-nitroaniline 0.004570661510158922 4 +Bupirimate 2,6-Dichloro-4-nitroaniline 0.004067451192005054 1 +Buprofezin 2,6-Dichloro-4-nitroaniline 0.04065283493039296 5 +Carboxin 2,6-Dichloro-4-nitroaniline 0.0006060760445635622 1 +Ethofumesate 2,6-Dichloro-4-nitroaniline 0.01504617664864533 2 +Fenamidone 2,6-Dichloro-4-nitroaniline 0.07368259593632372 6 +Perylene 1-Methylphenanthrene 0.42348807105444636 7 +Phenanthrene 1-Methylphenanthrene 0.5603780388487376 7 +Anthracene 1-Methylphenanthrene 0.5484140145428711 8 +Acenaphthene 1-Methylphenanthrene 0.889098370995103 5 +Fluoranthene 1-Methylphenanthrene 0.6446462926865443 6 +Pyrene 1-Methylphenanthrene 0.6724992141189909 5 +para-Terphenyl 1-Methylphenanthrene 0.6392666470634912 10 +Benzo[b]naphtho[2,1-d]thiophene 1-Methylphenanthrene 0.43573848613457056 2 +2,3-Benzofluorene 1-Methylphenanthrene 0.9275180790381419 12 +Benzofluoranthene 1-Methylphenanthrene 0.284995478638318 7 +Benzo(k)fluoranthene 1-Methylphenanthrene 0.4209085902536986 8 +Indeno[1,2,3-cd]pyrene 1-Methylphenanthrene 0.4342045019854072 5 +Dibenzanthracene 1-Methylphenanthrene 0.3572339007844688 7 +Dicofol 1-Methylphenanthrene 0.018168556173317838 1 +Benzophenone 1-Methylphenanthrene 0.38954668244622775 6 +4-Methylbenzophenone 1-Methylphenanthrene 0.030364249497011647 5 +2,4,6-Tribromophenol 1-Methylphenanthrene 0.006013011427261713 1 +2,6-Dichloro-4-nitroaniline 1-Methylphenanthrene 0.0290243954916633 6 +1-Methylphenanthrene 1-Methylphenanthrene 1.0 24 +Triclosan 1-Methylphenanthrene 0.014843747734739749 1 +Drometrizole 1-Methylphenanthrene 0.26390288162727416 6 +Enzacamene 1-Methylphenanthrene 0.026878137847644805 11 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 1-Methylphenanthrene 0.0003409680849850768 2 +2,2',3,4,5,5',6-Heptachlorobiphenyl 1-Methylphenanthrene 0.008967981474030792 4 +2,4,6-Trichlorobiphenyl 1-Methylphenanthrene 0.00016033290661964788 1 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl 1-Methylphenanthrene 0.005224875080364094 3 +beta-Hexachlorocyclohexane 1-Methylphenanthrene 0.001508414402642315 3 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane 1-Methylphenanthrene 0.005216954161961447 2 +Lindane 1-Methylphenanthrene 0.005382168041512767 2 +delta-Hexachlorocyclohexane 1-Methylphenanthrene 0.0052346085183978585 2 +epsilon-Hexachlorocyclohexane 1-Methylphenanthrene 0.005478829742613136 2 +Pentachlorobenzene 1-Methylphenanthrene 0.1153605290875779 4 +Hexachlorobenzene 1-Methylphenanthrene 0.018908393296703227 3 +2,4'-Dichlorodiphenyldichloroethane 1-Methylphenanthrene 0.0029878989261543937 2 +2,4'-Dichlorodiphenyltrichloroethane 1-Methylphenanthrene 0.0040853308091263075 4 +2,2',4,5,5'-Pentachlorobiphenyl 1-Methylphenanthrene 0.001585284730654934 2 +2,2',3,4,4',5'-Hexachlorobiphenyl 1-Methylphenanthrene 0.002017911404215749 2 +2,2',4,4',5,5'-Hexachlorobiphenyl 1-Methylphenanthrene 0.028771168011141067 7 +2,2',3,4,4',5,5'-Heptachlorobiphenyl 1-Methylphenanthrene 0.005745346303961563 4 +2,2',5,5'-Tetrachlorobiphenyl 1-Methylphenanthrene 0.0006877083296611498 2 +2,2',3,4',5-Pentachlorobiphenyl 1-Methylphenanthrene 0.0019410235577816527 2 +2,3',4,4',5',6-Hexachlorobiphenyl 1-Methylphenanthrene 0.0008172762830613271 1 +2,3,3',4,5,6-Hexachlorobiphenyl 1-Methylphenanthrene 0.0008405832510296263 3 +2,3,3',4',5',6-Hexachlorobiphenyl 1-Methylphenanthrene 0.0006297360500837462 1 +2,3,3',4',5,5',6-Heptachlorobiphenyl 1-Methylphenanthrene 0.0013610782490463354 2 +cis-Prallethrin 1-Methylphenanthrene 0.0006418251294077127 2 +trans-Prallethrin 1-Methylphenanthrene 0.0017326791633513713 2 +cis-Resmethrin 1-Methylphenanthrene 0.0001384855763705372 1 +trans-Resmethrin 1-Methylphenanthrene 0.00013116474367623704 1 +Fenpropathrin 1-Methylphenanthrene 0.002812335514633889 1 +Chlorpyrifos oxon 1-Methylphenanthrene 0.005389582597670585 6 +Transfluthrin 1-Methylphenanthrene 0.04765999796249942 3 +trans-Allethrin 1-Methylphenanthrene 0.00047940964671800524 1 +cis-Cyfluthrin_isomer2 1-Methylphenanthrene 0.0044829556775236225 2 +trans-Cyfluthrin_Isomer2 1-Methylphenanthrene 0.000210299304749085 1 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 1-Methylphenanthrene 0.13999589515766786 2 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 1-Methylphenanthrene 0.24240399668235427 4 +Estragole 1-Methylphenanthrene 0.6039565614236004 8 +Benzyl benzoate 1-Methylphenanthrene 0.00023952310072943773 1 +Camphor 1-Methylphenanthrene 0.0005664624766282621 1 +Eucalyptol 1-Methylphenanthrene 0.013016664259561387 5 +Coumarin 1-Methylphenanthrene 0.05282965550189521 2 +Limonene 1-Methylphenanthrene 0.016185528682241962 6 +Isomethyl-alpha-ionone 1-Methylphenanthrene 0.001074067705971129 2 +delta-Iraldeine 1-Methylphenanthrene 0.008772610108348941 7 +Safrole 1-Methylphenanthrene 0.28857714964988884 8 +Cashmeran 1-Methylphenanthrene 0.006806100888599047 8 +Celestolide 1-Methylphenanthrene 0.00014029804856139052 1 +Propham 1-Methylphenanthrene 0.010147180127301272 2 +Propoxur 1-Methylphenanthrene 0.0012438414274785023 2 +Isoprocarb 1-Methylphenanthrene 0.01841129888070921 3 +Linuron 1-Methylphenanthrene 0.00218881657837205 2 +Metobromuron 1-Methylphenanthrene 7.622711136902015e-05 1 +Monolinuron 1-Methylphenanthrene 0.001041810100763989 3 +Myclobutanil 1-Methylphenanthrene 0.0012353728502870435 4 +Oxadixyl 1-Methylphenanthrene 0.0015891780559058116 2 +Terbumeton 1-Methylphenanthrene 0.0020835684673449163 3 +Rotenone 1-Methylphenanthrene 0.00021309104067321281 1 +Enilconazole 1-Methylphenanthrene 0.0005209844179711861 1 +Acibenzolar-S-methyl 1-Methylphenanthrene 0.006098771769399388 6 +Bupirimate 1-Methylphenanthrene 0.0010899262431745616 2 +Buprofezin 1-Methylphenanthrene 0.0011725563522778407 2 +Carboxin 1-Methylphenanthrene 0.0005445103697426082 1 +Fenamidone 1-Methylphenanthrene 0.008442291915136306 5 +Perylene Triclosan 0.029360869411532375 4 +Phenanthrene Triclosan 0.007388780812428837 2 +Anthracene Triclosan 0.007482229431345021 3 +Acenaphthene Triclosan 0.015936543674940733 1 +Fluoranthene Triclosan 0.012831684434256647 3 +Pyrene Triclosan 0.012686953859102023 3 +para-Terphenyl Triclosan 0.028873608412649115 3 +Benzo[b]naphtho[2,1-d]thiophene Triclosan 0.06228314259062614 5 +2,3-Benzofluorene Triclosan 0.017269464451389167 1 +Benzofluoranthene Triclosan 0.06231376188078434 3 +Benzo(k)fluoranthene Triclosan 0.04132238287893364 4 +Indeno[1,2,3-cd]pyrene Triclosan 0.06271486143353752 4 +Dibenzanthracene Triclosan 0.10545287142802563 3 +Benzophenone Triclosan 0.009507644986718113 2 +4-Methylbenzophenone Triclosan 0.0025236827882971526 3 +2,4,6-Tribromophenol Triclosan 0.047667787376809996 15 +2,6-Dichloro-4-nitroaniline Triclosan 0.01790562396030412 11 +1-Methylphenanthrene Triclosan 0.014843747734739749 1 +Triclosan Triclosan 1.0 87 +Drometrizole Triclosan 0.07203156472233149 4 +Enzacamene Triclosan 0.010163773570467705 5 +1,2,7,9-Tetrachlorodibenzofuran Triclosan 0.1002254225193112 12 +2,2',3,4,5,5',6-Heptachlorobiphenyl Triclosan 0.42163487401436744 17 +2,4,6-Trichlorobiphenyl Triclosan 0.6750703994360139 23 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Triclosan 0.26216043871549816 18 +Mirex Triclosan 0.003932295579786858 6 +beta-Hexachlorocyclohexane Triclosan 0.01032077360344524 6 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Triclosan 0.014083776360481066 7 +Lindane Triclosan 0.01946425487069147 6 +delta-Hexachlorocyclohexane Triclosan 0.013039728450851867 6 +epsilon-Hexachlorocyclohexane Triclosan 0.014946281023738966 7 +Pentachlorobenzene Triclosan 0.38170638756638264 18 +Hexachlorobenzene Triclosan 0.4059406377086149 16 +2,4'-Dichlorodiphenyldichloroethylene Triclosan 0.66509105228917 20 +2,4'-Dichlorodiphenyldichloroethane Triclosan 0.02296479361400601 9 +2,4'-Dichlorodiphenyltrichloroethane Triclosan 0.026975510091340707 15 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Triclosan 0.13757815486494962 18 +2,4,4'-Trichlorobiphenyl Triclosan 0.652130877515409 21 +2,2',4,5,5'-Pentachlorobiphenyl Triclosan 0.6509433010582998 23 +2,3',4,4',5-Pentachlorobiphenyl Triclosan 0.6076991489213786 19 +2,2',3,4,4',5'-Hexachlorobiphenyl Triclosan 0.5714764780927583 21 +2,2',4,4',5,5'-Hexachlorobiphenyl Triclosan 0.015465395953026848 21 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Triclosan 0.4611869659901674 18 +2,2',5,5'-Tetrachlorobiphenyl Triclosan 0.691269802377358 21 +2,3',4,6-Tetrachlorobiphenyl Triclosan 0.6551069601027353 22 +2,3',5',6-Tetrachlorobiphenyl Triclosan 0.6765734325084884 18 +2,2',3,4',5-Pentachlorobiphenyl Triclosan 0.64831378873081 24 +2,3,3',4,5-Pentachlorobiphenyl Triclosan 0.6043552036337142 20 +3,3',4,5,5'-Pentachlorobiphenyl Triclosan 0.601697116202181 19 +2,3',4,4',5',6-Hexachlorobiphenyl Triclosan 0.5402530979682878 21 +2,3,3',4,5,6-Hexachlorobiphenyl Triclosan 0.5413857546174371 27 +2,3,3',4',5',6-Hexachlorobiphenyl Triclosan 0.5364285255116091 24 +2,3,3',4',5,6-Hexachlorobiphenyl Triclosan 0.5370031716550774 15 +2,3,3',4',5,5',6-Heptachlorobiphenyl Triclosan 0.4191037457257604 20 +cis-Prallethrin Triclosan 0.08206269848971805 18 +trans-Prallethrin Triclosan 0.00842200878160695 8 +cis-Resmethrin Triclosan 0.0006418263323652308 2 +trans-Resmethrin Triclosan 0.02998443430167005 10 +cis-Tetramethrin Triclosan 0.002845154882100489 5 +trans-Tetramethrin Triclosan 0.0019004344500690158 3 +Bifenthrin Triclosan 0.15794394812112023 10 +Fenpropathrin Triclosan 0.04206330038197992 4 +cis-Phenothrin Triclosan 0.006756608132734805 8 +trans-Phenothrin Triclosan 0.0048736519087776015 7 +cis-Cyphenothrin Triclosan 0.0022508414469049796 3 +cis-Fenvalerate Triclosan 0.003603187803024439 1 +trans-Fenvalerate Triclosan 0.0036880343120220442 1 +Deltamethrin Triclosan 0.0001380009944460649 1 +Chlorpyrifos oxon Triclosan 0.09896754687631505 25 +Tefluthrin Triclosan 0.01868576227399019 2 +Transfluthrin Triclosan 0.039352490944969946 10 +cis-Permethrin Triclosan 0.008639681889357124 6 +trans-Permethrin Triclosan 0.009746719024092717 7 +cis-Allethrin Triclosan 0.02311927531981805 16 +trans-Allethrin Triclosan 0.012244440069829188 12 +cis-Cypermethrin_isomer1 Triclosan 0.014286808937016341 9 +trans-Cypermethrin_isomer1 Triclosan 0.00204537562868541 3 +cis-Cypermethrin_isomer2 Triclosan 0.008882494285785667 6 +trans-Cypermethrin_isomer2 Triclosan 0.02561992485324013 11 +cis-Cyfluthrin_isomer1 Triclosan 0.0708914666495079 7 +trans-Cyfluthrin_isomer1 Triclosan 0.07645517083591466 8 +cis-Cyfluthrin_isomer2 Triclosan 0.00016856818152649955 1 +trans-Cyfluthrin_Isomer2 Triclosan 0.002993307844591993 3 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Triclosan 0.07056173720850335 17 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Triclosan 0.06657999437666465 19 +Estragole Triclosan 0.0607080317891578 2 +Benzyl cinnamate Triclosan 0.0017936085201419464 2 +Benzyl salicylate Triclosan 0.00020473858297044326 1 +Camphor Triclosan 0.003302259113583476 1 +Eucalyptol Triclosan 0.00945206204023371 1 +Limonene Triclosan 0.002516406177492762 1 +Safrole Triclosan 0.01649949498733437 5 +Cashmeran Triclosan 0.020158179380140116 1 +Iprovalicarb isomer 2 Triclosan 0.126870866956668 8 +Propham Triclosan 0.0010512419946371707 1 +Thiobencarb Triclosan 0.012075854912623788 4 +Isoprocarb Triclosan 0.038366885936451996 4 +Linuron Triclosan 0.0589305229070079 24 +Metobromuron Triclosan 0.025125070914837 11 +Monolinuron Triclosan 0.03249603248231046 11 +Pirimicarb Triclosan 0.0050301528187423625 2 +Benalaxyl Triclosan 0.002517368280237758 3 +Benzoximate Triclosan 0.013871445089488586 5 +Boscalid Triclosan 0.16942009406996802 10 +Butafenacil Triclosan 0.05659431075174911 2 +Myclobutanil Triclosan 0.01313117444690353 7 +Oxadixyl Triclosan 0.07454204554768966 7 +Picoxystrobin Triclosan 0.0035452014917462414 5 +Terbumeton Triclosan 0.010891382336672403 2 +Rotenone Triclosan 0.005804258960791783 5 +Enilconazole Triclosan 0.019167716280827182 13 +Acibenzolar-S-methyl Triclosan 0.0003917830308259068 2 +Bupirimate Triclosan 0.007645076092678377 6 +Buprofezin Triclosan 0.002883319018340263 7 +Carboxin Triclosan 0.02158480576043328 3 +Ethofumesate Triclosan 0.017624773431759708 11 +Fenamidone Triclosan 0.00699968309054316 7 +Perylene Drometrizole 0.0587027706971795 2 +Phenanthrene Drometrizole 0.11831191754167883 2 +Anthracene Drometrizole 0.12415454330411622 3 +Acenaphthene Drometrizole 0.2597995825237494 3 +Fluoranthene Drometrizole 0.13850331271913843 2 +Pyrene Drometrizole 0.15105839906914667 2 +para-Terphenyl Drometrizole 0.1466619731487142 3 +Benzo[b]naphtho[2,1-d]thiophene Drometrizole 0.15668373443725225 5 +2,3-Benzofluorene Drometrizole 0.29540805564395334 3 +Benzofluoranthene Drometrizole 0.03230572778875053 2 +Benzo(k)fluoranthene Drometrizole 0.057791572617487706 2 +Indeno[1,2,3-cd]pyrene Drometrizole 0.07736353705677543 2 +Dibenzanthracene Drometrizole 0.04571787024608717 2 +Benzophenone Drometrizole 0.17890101924399138 6 +4-Methylbenzophenone Drometrizole 0.03176887107279285 5 +2,6-Dichloro-4-nitroaniline Drometrizole 0.12602240741034332 6 +1-Methylphenanthrene Drometrizole 0.26390288162727416 6 +Triclosan Drometrizole 0.07203156472233149 4 +Drometrizole Drometrizole 1.0 26 +Enzacamene Drometrizole 0.2352616929372269 24 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Drometrizole 0.05909424747833238 5 +Octrizole Drometrizole 0.3469733804738218 2 +1,2,7,9-Tetrachlorodibenzofuran Drometrizole 0.0133858227844745 3 +2,2',3,4,5,5',6-Heptachlorobiphenyl Drometrizole 0.04809633269986235 3 +2,4,6-Trichlorobiphenyl Drometrizole 0.0832946644839394 4 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Drometrizole 0.031694023648678724 2 +beta-Hexachlorocyclohexane Drometrizole 0.014224101635613001 7 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Drometrizole 0.034047274527920855 9 +Lindane Drometrizole 0.04322552506503204 9 +delta-Hexachlorocyclohexane Drometrizole 0.03690737022884391 8 +epsilon-Hexachlorocyclohexane Drometrizole 0.03840233924294431 8 +Pentachlorobenzene Drometrizole 0.09942697260104597 4 +Hexachlorobenzene Drometrizole 0.057369479266195234 2 +2,4'-Dichlorodiphenyldichloroethylene Drometrizole 0.07084936314917084 2 +2,4'-Dichlorodiphenyldichloroethane Drometrizole 0.00039364465444558487 1 +2,4'-Dichlorodiphenyltrichloroethane Drometrizole 0.003052631663832501 1 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Drometrizole 0.020819732869084385 2 +2,4,4'-Trichlorobiphenyl Drometrizole 0.08082282185792063 2 +2,2',4,5,5'-Pentachlorobiphenyl Drometrizole 0.061408261530107734 2 +2,3',4,4',5-Pentachlorobiphenyl Drometrizole 0.05647771789169492 2 +2,2',3,4,4',5'-Hexachlorobiphenyl Drometrizole 0.05518986815396287 3 +2,2',4,4',5,5'-Hexachlorobiphenyl Drometrizole 0.01581018989307706 2 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Drometrizole 0.05418773078955093 3 +2,2',5,5'-Tetrachlorobiphenyl Drometrizole 0.0632724978319471 3 +2,3',4,6-Tetrachlorobiphenyl Drometrizole 0.06863772616315628 2 +2,3',5',6-Tetrachlorobiphenyl Drometrizole 0.06506945153043436 2 +2,2',3,4',5-Pentachlorobiphenyl Drometrizole 0.060289976526990974 2 +2,3,3',4,5-Pentachlorobiphenyl Drometrizole 0.053964321148437924 1 +3,3',4,5,5'-Pentachlorobiphenyl Drometrizole 0.05340306548582882 1 +2,3',4,4',5',6-Hexachlorobiphenyl Drometrizole 0.04782412362163693 2 +2,3,3',4,5,6-Hexachlorobiphenyl Drometrizole 0.050479888903136955 4 +2,3,3',4',5',6-Hexachlorobiphenyl Drometrizole 0.045891009391288075 2 +2,3,3',4',5,6-Hexachlorobiphenyl Drometrizole 0.04655861858270799 1 +2,3,3',4',5,5',6-Heptachlorobiphenyl Drometrizole 0.03910805772935609 2 +cis-Prallethrin Drometrizole 0.0028165959921245282 1 +trans-Prallethrin Drometrizole 0.0037673795631440175 4 +cis-Resmethrin Drometrizole 0.0004111783980151461 1 +trans-Resmethrin Drometrizole 0.00045071658769133303 1 +cis-Tetramethrin Drometrizole 0.0005103694433598911 1 +Fenpropathrin Drometrizole 0.01378204246917019 5 +trans-Phenothrin Drometrizole 0.0003376746118528007 1 +cis-Cyphenothrin Drometrizole 0.00024123044276689822 1 +cis-Fenvalerate Drometrizole 0.0013351869620320325 1 +Deltamethrin Drometrizole 0.03447945559235171 7 +Chlorpyrifos oxon Drometrizole 0.010908648661490668 9 +Transfluthrin Drometrizole 0.008756382643367215 5 +cis-Permethrin Drometrizole 0.001100478925201056 1 +trans-Permethrin Drometrizole 0.0009006881358405367 1 +cis-Allethrin Drometrizole 0.00041350468992789463 1 +trans-Allethrin Drometrizole 0.010598083206049025 4 +cis-Cypermethrin_isomer1 Drometrizole 0.006031783016351417 3 +cis-Cypermethrin_isomer2 Drometrizole 0.016220152031864242 5 +trans-Cypermethrin_isomer2 Drometrizole 0.03348039826387395 10 +cis-Cyfluthrin_isomer1 Drometrizole 0.004307382911419934 2 +trans-Cyfluthrin_isomer1 Drometrizole 0.00534888554573295 2 +cis-Cyfluthrin_isomer2 Drometrizole 0.0069299307652387464 4 +trans-Cyfluthrin_Isomer2 Drometrizole 0.00833499984873347 2 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Drometrizole 0.024241921238725754 4 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Drometrizole 0.02545320781084804 4 +Estragole Drometrizole 0.5038740221337515 10 +Benzyl benzoate Drometrizole 0.0253813652570225 6 +Benzyl cinnamate Drometrizole 0.09235215964851441 10 +Benzyl salicylate Drometrizole 0.00042089983974289634 1 +Camphor Drometrizole 0.6322507697195877 8 +Eucalyptol Drometrizole 0.15933336428404382 10 +Coumarin Drometrizole 0.3319669609845781 3 +Limonene Drometrizole 0.4002907724415139 8 +Isomethyl-alpha-ionone Drometrizole 0.32153815297355554 7 +delta-Iraldeine Drometrizole 0.057515537146320905 7 +Safrole Drometrizole 0.3200389815263925 12 +Cashmeran Drometrizole 0.19085097246014968 12 +Celestolide Drometrizole 0.17481858806491257 8 +Phantolide Drometrizole 0.13702213614908568 6 +Propham Drometrizole 0.014552613191127304 2 +Propoxur Drometrizole 0.13150596792001693 4 +Thiobencarb Drometrizole 0.09855073778488946 3 +Isoprocarb Drometrizole 0.06361265630244999 5 +Linuron Drometrizole 0.03690883046106556 12 +Metobromuron Drometrizole 0.02895252294883865 3 +Monolinuron Drometrizole 0.0117486240344846 5 +Pirimicarb Drometrizole 0.03422398201594821 2 +Benalaxyl Drometrizole 0.020226895623845446 5 +Benzoximate Drometrizole 0.008662831766228314 3 +Boscalid Drometrizole 0.006347655923617255 2 +Myclobutanil Drometrizole 0.03568662039977754 10 +Oxadixyl Drometrizole 0.048084230366012455 10 +Picoxystrobin Drometrizole 0.005443962376951828 2 +Piperonyl butoxide Drometrizole 0.00247405794721349 1 +Terbumeton Drometrizole 0.27832731586409665 9 +Enilconazole Drometrizole 0.019235631024311937 6 +Acibenzolar-S-methyl Drometrizole 0.0020305200104206887 2 +Bupirimate Drometrizole 0.03389915256929906 5 +Buprofezin Drometrizole 0.1830886276643104 11 +Carboxin Drometrizole 0.021231669873993095 4 +Ethofumesate Drometrizole 0.016982450075953583 4 +Fenamidone Drometrizole 0.07019719341011542 9 +Perylene Enzacamene 0.11863743194394825 7 +Phenanthrene Enzacamene 0.039529811766389394 8 +Anthracene Enzacamene 0.05166737998125577 10 +Acenaphthene Enzacamene 0.012926415884834709 3 +Fluoranthene Enzacamene 0.041892793280947555 7 +Pyrene Enzacamene 0.04499275824755882 6 +para-Terphenyl Enzacamene 0.09583339210772554 10 +Benzo[b]naphtho[2,1-d]thiophene Enzacamene 0.04756007275389702 10 +2,3-Benzofluorene Enzacamene 0.01669667866681345 7 +Benzofluoranthene Enzacamene 0.17369020689826073 7 +Benzo(k)fluoranthene Enzacamene 0.15683515070833326 9 +Indeno[1,2,3-cd]pyrene Enzacamene 0.10148666422353657 6 +Dibenzanthracene Enzacamene 0.09302288946209027 8 +Benzophenone Enzacamene 0.070482855533577 16 +4-Methylbenzophenone Enzacamene 0.14690028994046275 19 +2,4,6-Tribromophenol Enzacamene 0.00039496461398916066 1 +2,6-Dichloro-4-nitroaniline Enzacamene 0.07683501991304836 12 +1-Methylphenanthrene Enzacamene 0.026878137847644805 11 +Triclosan Enzacamene 0.010163773570467705 5 +Drometrizole Enzacamene 0.2352616929372269 24 +Enzacamene Enzacamene 1.0 116 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Enzacamene 0.2506660710532605 10 +Octrizole Enzacamene 0.25732993755896255 5 +1,2,7,9-Tetrachlorodibenzofuran Enzacamene 0.016833697666248065 5 +2,2',3,4,5,5',6-Heptachlorobiphenyl Enzacamene 0.02085558725952295 8 +2,4,6-Trichlorobiphenyl Enzacamene 0.011528964610532913 6 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Enzacamene 0.006049747305763977 7 +beta-Hexachlorocyclohexane Enzacamene 0.11978853715567502 40 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Enzacamene 0.15024774473848782 32 +Lindane Enzacamene 0.15262829554946356 33 +delta-Hexachlorocyclohexane Enzacamene 0.14976592357821436 31 +epsilon-Hexachlorocyclohexane Enzacamene 0.15723815020604295 31 +Pentachlorobenzene Enzacamene 0.025183608577693896 6 +Hexachlorobenzene Enzacamene 0.029089269741988853 4 +2,4'-Dichlorodiphenyldichloroethylene Enzacamene 0.005466879411748298 3 +2,4'-Dichlorodiphenyldichloroethane Enzacamene 0.06986983777559728 18 +2,4'-Dichlorodiphenyltrichloroethane Enzacamene 0.0001518984364842586 1 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Enzacamene 0.02474550869216622 6 +2,4,4'-Trichlorobiphenyl Enzacamene 0.005357067496416479 3 +2,2',4,5,5'-Pentachlorobiphenyl Enzacamene 0.015554305919919149 6 +2,3',4,4',5-Pentachlorobiphenyl Enzacamene 0.003613744484590002 3 +2,2',3,4,4',5'-Hexachlorobiphenyl Enzacamene 0.012637020064679401 6 +2,2',4,4',5,5'-Hexachlorobiphenyl Enzacamene 0.04422247933369976 4 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Enzacamene 0.014277779359114933 8 +2,2',5,5'-Tetrachlorobiphenyl Enzacamene 0.016915317111240488 6 +2,3',4,6-Tetrachlorobiphenyl Enzacamene 0.007082691250462914 4 +2,3',5',6-Tetrachlorobiphenyl Enzacamene 0.008747440913140433 4 +2,2',3,4',5-Pentachlorobiphenyl Enzacamene 0.019066521423779192 6 +2,3,3',4,5-Pentachlorobiphenyl Enzacamene 0.0040533363277023456 2 +3,3',4,5,5'-Pentachlorobiphenyl Enzacamene 0.002888973334263251 2 +2,3',4,4',5',6-Hexachlorobiphenyl Enzacamene 0.006594960515081105 5 +2,3,3',4,5,6-Hexachlorobiphenyl Enzacamene 0.00674688573060795 7 +2,3,3',4',5',6-Hexachlorobiphenyl Enzacamene 0.005783957498471588 5 +2,3,3',4',5,6-Hexachlorobiphenyl Enzacamene 0.0009234429522880376 2 +2,3,3',4',5,5',6-Heptachlorobiphenyl Enzacamene 0.004636187423730531 5 +cis-Prallethrin Enzacamene 0.0015585403131052067 2 +trans-Prallethrin Enzacamene 0.005656988752585459 14 +cis-Resmethrin Enzacamene 0.008791204656297544 6 +trans-Resmethrin Enzacamene 0.0004756461086871554 1 +cis-Tetramethrin Enzacamene 0.002983086065761608 5 +Fenpropathrin Enzacamene 0.07986830623149327 17 +cis-Cyphenothrin Enzacamene 0.0029103543094120142 7 +trans-Cyphenothrin Enzacamene 0.0002949822111086648 1 +Flucythrinate_isomer2 Enzacamene 0.00018433732221987125 1 +cis-Fenvalerate Enzacamene 0.00014643660574603133 1 +trans-Fenvalerate Enzacamene 0.00040916301115583953 2 +Deltamethrin Enzacamene 0.01337018362268018 20 +Chlorpyrifos oxon Enzacamene 0.11786563620590947 24 +lambda-Cyhalothrin Enzacamene 0.0006780390862420291 1 +Transfluthrin Enzacamene 0.04937794245441153 10 +cis-Permethrin Enzacamene 0.0002526167519650016 2 +trans-Permethrin Enzacamene 0.00013223591796117636 1 +cis-Allethrin Enzacamene 0.00048267622735147144 2 +trans-Allethrin Enzacamene 0.000216313214990063 2 +cis-Cypermethrin_isomer1 Enzacamene 0.0017738125471512358 3 +trans-Cypermethrin_isomer1 Enzacamene 0.004840257320542227 5 +cis-Cypermethrin_isomer2 Enzacamene 0.0033371439937317604 7 +trans-Cypermethrin_isomer2 Enzacamene 0.011208738523363255 12 +cis-Cyfluthrin_isomer1 Enzacamene 0.001473027568298317 3 +trans-Cyfluthrin_isomer1 Enzacamene 0.0005202490737397495 3 +cis-Cyfluthrin_isomer2 Enzacamene 0.008981344433003491 10 +trans-Cyfluthrin_Isomer2 Enzacamene 0.011907368942191063 13 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Enzacamene 0.009550340054527822 8 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Enzacamene 0.003971484411813658 6 +Estragole Enzacamene 0.17535858389750497 23 +Benzyl benzoate Enzacamene 0.06640084948816362 15 +Benzyl cinnamate Enzacamene 0.08847212248913404 26 +Benzyl salicylate Enzacamene 0.05102550152613601 7 +Camphor Enzacamene 0.2204344576968257 19 +Eucalyptol Enzacamene 0.2576720702089164 27 +Coumarin Enzacamene 0.11791424572959883 7 +Limonene Enzacamene 0.24956013958993103 18 +Isomethyl-alpha-ionone Enzacamene 0.4608850399327907 28 +delta-Iraldeine Enzacamene 0.08786626422001198 27 +Safrole Enzacamene 0.2018024010217051 22 +Cashmeran Enzacamene 0.5786460730471003 56 +Celestolide Enzacamene 0.35476271953388594 31 +Phantolide Enzacamene 0.31738263450453064 31 +Propham Enzacamene 0.12804981878578214 12 +Propoxur Enzacamene 0.08593684773433127 7 +Thiobencarb Enzacamene 0.028859639540963867 11 +Isoprocarb Enzacamene 0.0728002259017943 10 +Linuron Enzacamene 0.21456324448434813 50 +Metobromuron Enzacamene 0.17155253084847463 23 +Monolinuron Enzacamene 0.17814970864995014 27 +Pirimicarb Enzacamene 0.06314741819852944 11 +Benalaxyl Enzacamene 0.09622504755636599 16 +Benzoximate Enzacamene 0.008546594936683046 4 +Boscalid Enzacamene 0.013726519010270081 6 +Butafenacil Enzacamene 0.0013760815030575198 1 +Myclobutanil Enzacamene 0.20538469664160885 47 +Oxadixyl Enzacamene 0.09836210723342978 27 +Picoxystrobin Enzacamene 0.02857365016611664 15 +Piperonyl butoxide Enzacamene 0.05780962407221181 10 +Terbumeton Enzacamene 0.36964002028552556 31 +Rotenone Enzacamene 0.004153900223612849 2 +Enilconazole Enzacamene 0.0763820144841373 20 +Acibenzolar-S-methyl Enzacamene 0.02833543062114457 11 +Bupirimate Enzacamene 0.17065144056273399 31 +Buprofezin Enzacamene 0.05200002008940655 23 +Carboxin Enzacamene 0.028287493609696374 9 +Ethofumesate Enzacamene 0.18675414784563574 15 +Fenamidone Enzacamene 0.2398882344714446 20 +para-Terphenyl 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.25283539049035714 3 +Benzo[b]naphtho[2,1-d]thiophene 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.017976635724460503 2 +Dibenzanthracene 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.003535265504955126 1 +Dicofol 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.0003037902867160324 2 +Benzophenone 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.004190971631322698 1 +4-Methylbenzophenone 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.454058261625239 3 +2,6-Dichloro-4-nitroaniline 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.012866669200786171 2 +1-Methylphenanthrene 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.0003409680849850768 2 +Drometrizole 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.05909424747833238 5 +Enzacamene 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.2506660710532605 10 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 1.0 36 +Octrizole 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.14620936910886123 5 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.00033654877439574224 1 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.0014870727025762592 2 +Lindane 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.0015527783637499187 2 +delta-Hexachlorocyclohexane 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.0015201606235277826 2 +epsilon-Hexachlorocyclohexane 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.001610382046682829 2 +Pentachlorobenzene 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.0002981108778163548 1 +2,4'-Dichlorodiphenyldichloroethane 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.002232695944708923 4 +2,4'-Dichlorodiphenyltrichloroethane 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.00016227296501739415 1 +2,2',4,4',5,5'-Hexachlorobiphenyl 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.006145335906713064 2 +trans-Prallethrin 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.00025281622414397725 2 +cis-Resmethrin 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.011728802879657243 13 +Bifenthrin 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.0004969412759133775 3 +Fenpropathrin 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.05942885238910954 9 +cis-Cyphenothrin 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.035722235325053336 9 +trans-Cyphenothrin 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.018363661505585105 2 +Flucythrinate_isomer1 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.026637744126669815 10 +Flucythrinate_isomer2 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.02620190236946797 11 +cis-Fenvalerate 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.018390878431721304 12 +trans-Fenvalerate 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.016785122416432506 12 +Deltamethrin 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.01016310208160725 12 +Chlorpyrifos oxon 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 7.161414452677885e-05 1 +lambda-Cyhalothrin 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.01905890414395151 9 +Tefluthrin 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.009996365318416476 7 +Transfluthrin 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.0013073670109344758 4 +cis-Permethrin 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.0025584804069626803 2 +trans-Permethrin 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.0034646646447205665 3 +trans-Allethrin 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.007780749073308483 2 +cis-Cypermethrin_isomer1 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.00879351166374882 4 +trans-Cypermethrin_isomer1 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.0002016845639238798 1 +cis-Cypermethrin_isomer2 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.014285864291250833 2 +trans-Cypermethrin_isomer2 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.015359771193126448 4 +cis-Cyfluthrin_isomer1 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.004098842958606397 3 +trans-Cyfluthrin_isomer1 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.004060755212972465 3 +cis-Cyfluthrin_isomer2 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.015477346049463481 9 +trans-Cyfluthrin_Isomer2 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.019284132054496375 11 +Estragole 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.1334221384771872 8 +Camphor 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.10218546988416104 6 +Eucalyptol 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.4829453567931205 6 +Limonene 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.15972656645779465 5 +Isomethyl-alpha-ionone 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.19959358647067046 7 +delta-Iraldeine 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.21704491482794938 4 +Safrole 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.011527889582838551 3 +Cashmeran 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.6408958967468743 9 +Celestolide 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.8877057276740841 8 +Phantolide 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.9071379443537972 6 +Propham 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.00043156817820983763 1 +Propoxur 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.021255204190202 2 +Isoprocarb 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.038172457800110665 5 +Linuron 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.00021742556087881725 1 +Pirimicarb 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.01398580030683267 1 +Boscalid 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.021704989487397273 5 +Myclobutanil 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.005991591231533233 5 +Oxadixyl 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.0008811196129975992 3 +Picoxystrobin 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.011956824385677385 7 +Piperonyl butoxide 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.0009470408067295464 2 +Terbumeton 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.6577250366511905 8 +Rotenone 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.005933726911623588 2 +Bupirimate 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.03513807422649266 4 +Buprofezin 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.009394254135985929 8 +Fenamidone 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.0229385340033579 6 +Benzo[b]naphtho[2,1-d]thiophene Octrizole 0.12319755648890991 3 +Dibenzanthracene Octrizole 0.0008870850189291518 1 +2,6-Dichloro-4-nitroaniline Octrizole 0.0725641546530728 1 +Drometrizole Octrizole 0.3469733804738218 2 +Enzacamene Octrizole 0.25732993755896255 5 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Octrizole 0.14620936910886123 5 +Octrizole Octrizole 1.0 15 +beta-Hexachlorocyclohexane Octrizole 8.296029112196224e-05 1 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Octrizole 0.0026545975315780063 1 +Lindane Octrizole 0.0027279798899342623 1 +delta-Hexachlorocyclohexane Octrizole 0.002650057885232133 1 +epsilon-Hexachlorocyclohexane Octrizole 0.0028334956869944337 1 +2,4'-Dichlorodiphenyldichloroethane Octrizole 0.002791860327135625 1 +trans-Prallethrin Octrizole 0.0015592817000434724 3 +cis-Resmethrin Octrizole 0.001689230962480834 4 +cis-Tetramethrin Octrizole 0.00034755766944904396 1 +Fenpropathrin Octrizole 0.000730158833828864 2 +cis-Cyphenothrin Octrizole 0.00019665561322899081 1 +trans-Cyphenothrin Octrizole 0.0047426599322658945 3 +Flucythrinate_isomer1 Octrizole 0.0006837451922682398 2 +Flucythrinate_isomer2 Octrizole 0.0008123097146099013 2 +trans-Fenvalerate Octrizole 0.0019899517624342796 1 +Deltamethrin Octrizole 0.002306328012651227 4 +Tefluthrin Octrizole 0.0019252706264926349 3 +trans-Allethrin Octrizole 0.00011999388891835105 1 +cis-Cypermethrin_isomer2 Octrizole 0.0005806372852553512 1 +trans-Cypermethrin_isomer2 Octrizole 0.002828405081132914 2 +cis-Cyfluthrin_isomer1 Octrizole 0.0009252978571941116 1 +trans-Cyfluthrin_isomer1 Octrizole 0.0009032635780227953 1 +cis-Cyfluthrin_isomer2 Octrizole 0.01527981078331158 3 +trans-Cyfluthrin_Isomer2 Octrizole 0.018488175920757015 5 +Estragole Octrizole 0.17426935219363457 4 +Benzyl cinnamate Octrizole 0.00020301989072542717 1 +Camphor Octrizole 0.3872883416474404 4 +Eucalyptol Octrizole 0.08939250799934323 3 +Coumarin Octrizole 0.00017420808332439163 1 +Isomethyl-alpha-ionone Octrizole 0.8332661945073115 4 +delta-Iraldeine Octrizole 0.008099355058451182 3 +Safrole Octrizole 0.07457417810802602 2 +Cashmeran Octrizole 0.18808373330582287 4 +Celestolide Octrizole 0.3997597288735445 3 +Phantolide Octrizole 0.06442309753796287 3 +Thiobencarb Octrizole 0.0001445700037341617 1 +Isoprocarb Octrizole 0.15748578064908683 3 +Metobromuron Octrizole 0.000102076939645865 1 +Pirimicarb Octrizole 0.11012292210120955 2 +Benalaxyl Octrizole 0.000860364712220325 2 +Butafenacil Octrizole 0.00892632886117316 1 +Myclobutanil Octrizole 0.0015252546923490069 2 +Oxadixyl Octrizole 0.0003609753568001607 3 +Picoxystrobin Octrizole 0.0005602802625824411 2 +Piperonyl butoxide Octrizole 0.005109332228707947 5 +Terbumeton Octrizole 0.35080224808304517 6 +Rotenone Octrizole 0.007489799435074817 3 +Bupirimate Octrizole 0.001773230889001396 2 +Buprofezin Octrizole 0.014730534234454081 4 +Ethofumesate Octrizole 0.00036434306612498395 1 +Fenamidone Octrizole 0.01487726657821838 6 +Benzo[b]naphtho[2,1-d]thiophene 1,2,7,9-Tetrachlorodibenzofuran 0.023185841842413565 4 +Benzophenone 1,2,7,9-Tetrachlorodibenzofuran 0.00040714983913707486 1 +4-Methylbenzophenone 1,2,7,9-Tetrachlorodibenzofuran 0.00034133218808738574 1 +2,4,6-Tribromophenol 1,2,7,9-Tetrachlorodibenzofuran 0.01910441589108012 8 +2,6-Dichloro-4-nitroaniline 1,2,7,9-Tetrachlorodibenzofuran 0.036765675142189216 4 +Triclosan 1,2,7,9-Tetrachlorodibenzofuran 0.1002254225193112 12 +Drometrizole 1,2,7,9-Tetrachlorodibenzofuran 0.0133858227844745 3 +Enzacamene 1,2,7,9-Tetrachlorodibenzofuran 0.016833697666248065 5 +1,2,7,9-Tetrachlorodibenzofuran 1,2,7,9-Tetrachlorodibenzofuran 1.0 44 +2,2',3,4,5,5',6-Heptachlorobiphenyl 1,2,7,9-Tetrachlorodibenzofuran 0.03611041103975635 11 +2,4,6-Trichlorobiphenyl 1,2,7,9-Tetrachlorodibenzofuran 0.06584066511849604 11 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl 1,2,7,9-Tetrachlorodibenzofuran 0.03375151468606618 10 +Mirex 1,2,7,9-Tetrachlorodibenzofuran 0.0018496090186638466 2 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane 1,2,7,9-Tetrachlorodibenzofuran 0.0009114081977390552 1 +Lindane 1,2,7,9-Tetrachlorodibenzofuran 0.0013158491850208652 1 +delta-Hexachlorocyclohexane 1,2,7,9-Tetrachlorodibenzofuran 0.0013486998624750413 2 +epsilon-Hexachlorocyclohexane 1,2,7,9-Tetrachlorodibenzofuran 0.001132424573180634 1 +Pentachlorobenzene 1,2,7,9-Tetrachlorodibenzofuran 0.0392397098161905 8 +Hexachlorobenzene 1,2,7,9-Tetrachlorodibenzofuran 0.03913678669493343 6 +2,4'-Dichlorodiphenyldichloroethylene 1,2,7,9-Tetrachlorodibenzofuran 0.043364627935044205 10 +2,4'-Dichlorodiphenyldichloroethane 1,2,7,9-Tetrachlorodibenzofuran 0.042969916213793716 7 +2,4'-Dichlorodiphenyltrichloroethane 1,2,7,9-Tetrachlorodibenzofuran 0.002887191045250667 5 +1,2,7,9-Tetrachlorodibenzo-p-dioxin 1,2,7,9-Tetrachlorodibenzofuran 0.5630706521897987 11 +2,4,4'-Trichlorobiphenyl 1,2,7,9-Tetrachlorodibenzofuran 0.06334113783729538 10 +2,2',4,5,5'-Pentachlorobiphenyl 1,2,7,9-Tetrachlorodibenzofuran 0.04657617003187001 8 +2,3',4,4',5-Pentachlorobiphenyl 1,2,7,9-Tetrachlorodibenzofuran 0.03675636063677046 7 +2,2',3,4,4',5'-Hexachlorobiphenyl 1,2,7,9-Tetrachlorodibenzofuran 0.0416383844793808 10 +2,2',4,4',5,5'-Hexachlorobiphenyl 1,2,7,9-Tetrachlorodibenzofuran 0.01451214386542539 13 +2,2',3,4,4',5,5'-Heptachlorobiphenyl 1,2,7,9-Tetrachlorodibenzofuran 0.04605972588270846 13 +2,2',5,5'-Tetrachlorobiphenyl 1,2,7,9-Tetrachlorodibenzofuran 0.057237522826139586 11 +2,3',4,6-Tetrachlorobiphenyl 1,2,7,9-Tetrachlorodibenzofuran 0.044415446445729166 9 +2,3',5',6-Tetrachlorobiphenyl 1,2,7,9-Tetrachlorodibenzofuran 0.044693975211727056 6 +2,2',3,4',5-Pentachlorobiphenyl 1,2,7,9-Tetrachlorodibenzofuran 0.04975256915476652 9 +2,3,3',4,5-Pentachlorobiphenyl 1,2,7,9-Tetrachlorodibenzofuran 0.035708440553896104 7 +3,3',4,5,5'-Pentachlorobiphenyl 1,2,7,9-Tetrachlorodibenzofuran 0.03524401860057974 6 +2,3',4,4',5',6-Hexachlorobiphenyl 1,2,7,9-Tetrachlorodibenzofuran 0.03299480168854875 10 +2,3,3',4,5,6-Hexachlorobiphenyl 1,2,7,9-Tetrachlorodibenzofuran 0.038946737667128035 11 +2,3,3',4',5',6-Hexachlorobiphenyl 1,2,7,9-Tetrachlorodibenzofuran 0.03210286151039192 11 +2,3,3',4',5,6-Hexachlorobiphenyl 1,2,7,9-Tetrachlorodibenzofuran 0.029194550754218954 5 +2,3,3',4',5,5',6-Heptachlorobiphenyl 1,2,7,9-Tetrachlorodibenzofuran 0.030502389200618908 12 +cis-Prallethrin 1,2,7,9-Tetrachlorodibenzofuran 0.045298979122720656 13 +trans-Prallethrin 1,2,7,9-Tetrachlorodibenzofuran 0.004726577352144622 4 +cis-Resmethrin 1,2,7,9-Tetrachlorodibenzofuran 0.0019728610253877447 1 +trans-Resmethrin 1,2,7,9-Tetrachlorodibenzofuran 0.010907092449349433 7 +cis-Tetramethrin 1,2,7,9-Tetrachlorodibenzofuran 0.006166192116458275 6 +trans-Tetramethrin 1,2,7,9-Tetrachlorodibenzofuran 0.004258204166257004 4 +Fenpropathrin 1,2,7,9-Tetrachlorodibenzofuran 0.002169059308583708 1 +cis-Phenothrin 1,2,7,9-Tetrachlorodibenzofuran 0.002992232956075985 4 +trans-Phenothrin 1,2,7,9-Tetrachlorodibenzofuran 0.0026564514105622476 4 +Deltamethrin 1,2,7,9-Tetrachlorodibenzofuran 0.004570996780975827 2 +Chlorpyrifos oxon 1,2,7,9-Tetrachlorodibenzofuran 0.02820729958192091 12 +Transfluthrin 1,2,7,9-Tetrachlorodibenzofuran 0.0007037332415435887 1 +cis-Permethrin 1,2,7,9-Tetrachlorodibenzofuran 0.0037106140284662898 3 +trans-Permethrin 1,2,7,9-Tetrachlorodibenzofuran 0.0037663383176998 2 +cis-Allethrin 1,2,7,9-Tetrachlorodibenzofuran 0.03231250200820369 14 +trans-Allethrin 1,2,7,9-Tetrachlorodibenzofuran 0.019760976593406896 7 +cis-Cypermethrin_isomer1 1,2,7,9-Tetrachlorodibenzofuran 0.009550979742081526 6 +trans-Cypermethrin_isomer1 1,2,7,9-Tetrachlorodibenzofuran 0.004512313760857548 4 +cis-Cypermethrin_isomer2 1,2,7,9-Tetrachlorodibenzofuran 0.021121965155778553 8 +trans-Cypermethrin_isomer2 1,2,7,9-Tetrachlorodibenzofuran 0.013612202131722371 4 +cis-Cyfluthrin_isomer1 1,2,7,9-Tetrachlorodibenzofuran 0.0019002010368141004 2 +trans-Cyfluthrin_isomer1 1,2,7,9-Tetrachlorodibenzofuran 0.0010934495591789061 1 +cis-Cyfluthrin_isomer2 1,2,7,9-Tetrachlorodibenzofuran 0.0013910508104265477 1 +trans-Cyfluthrin_Isomer2 1,2,7,9-Tetrachlorodibenzofuran 0.0007986290986987625 1 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 1,2,7,9-Tetrachlorodibenzofuran 0.33246608109606446 18 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 1,2,7,9-Tetrachlorodibenzofuran 0.18665359484999702 15 +Estragole 1,2,7,9-Tetrachlorodibenzofuran 0.02169677139199497 3 +Benzyl benzoate 1,2,7,9-Tetrachlorodibenzofuran 0.0010580259333000494 1 +Benzyl cinnamate 1,2,7,9-Tetrachlorodibenzofuran 0.016431480353882092 3 +Benzyl salicylate 1,2,7,9-Tetrachlorodibenzofuran 0.0007183512323559557 1 +Camphor 1,2,7,9-Tetrachlorodibenzofuran 0.08343754293340078 3 +Eucalyptol 1,2,7,9-Tetrachlorodibenzofuran 0.3685418267923798 4 +Coumarin 1,2,7,9-Tetrachlorodibenzofuran 0.0009100282773628593 1 +Limonene 1,2,7,9-Tetrachlorodibenzofuran 0.00046676055048790573 1 +Isomethyl-alpha-ionone 1,2,7,9-Tetrachlorodibenzofuran 0.004684858650329907 1 +delta-Iraldeine 1,2,7,9-Tetrachlorodibenzofuran 0.001458618741317179 2 +Safrole 1,2,7,9-Tetrachlorodibenzofuran 0.07271086257793902 3 +Cashmeran 1,2,7,9-Tetrachlorodibenzofuran 0.046984864735661366 5 +Phantolide 1,2,7,9-Tetrachlorodibenzofuran 0.010661804037661034 1 +Iprovalicarb isomer 2 1,2,7,9-Tetrachlorodibenzofuran 0.0029770449785842964 4 +Propham 1,2,7,9-Tetrachlorodibenzofuran 0.0522260752345435 3 +Thiobencarb 1,2,7,9-Tetrachlorodibenzofuran 0.0021862886882060293 2 +Isoprocarb 1,2,7,9-Tetrachlorodibenzofuran 0.010668224740750992 2 +Linuron 1,2,7,9-Tetrachlorodibenzofuran 0.1627925237698808 13 +Metobromuron 1,2,7,9-Tetrachlorodibenzofuran 0.16557460257727052 6 +Monolinuron 1,2,7,9-Tetrachlorodibenzofuran 0.13779618382341757 5 +Benalaxyl 1,2,7,9-Tetrachlorodibenzofuran 0.017385042866890847 2 +Benzoximate 1,2,7,9-Tetrachlorodibenzofuran 0.0030592019438880663 4 +Boscalid 1,2,7,9-Tetrachlorodibenzofuran 0.006258150565093489 4 +Oxadixyl 1,2,7,9-Tetrachlorodibenzofuran 0.002547961948859184 1 +Picoxystrobin 1,2,7,9-Tetrachlorodibenzofuran 0.04857693556673057 3 +Terbumeton 1,2,7,9-Tetrachlorodibenzofuran 0.0006329045085180636 1 +Rotenone 1,2,7,9-Tetrachlorodibenzofuran 0.0008853967642598795 2 +Enilconazole 1,2,7,9-Tetrachlorodibenzofuran 0.0012021493093755102 3 +Carboxin 1,2,7,9-Tetrachlorodibenzofuran 0.0007256884179627001 1 +Ethofumesate 1,2,7,9-Tetrachlorodibenzofuran 0.004789924311349197 3 +Perylene 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.001966468710916666 2 +Phenanthrene 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.0049267974326273915 2 +Anthracene 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.007368791585332407 3 +Acenaphthene 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.0003151489536522779 1 +Fluoranthene 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.0012234720350152808 1 +Pyrene 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.0010092890260976276 1 +para-Terphenyl 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.010527445796537466 4 +Benzo[b]naphtho[2,1-d]thiophene 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.056309352738158285 4 +2,3-Benzofluorene 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.004566796731505343 3 +Benzofluoranthene 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.009769853885113203 4 +Benzo(k)fluoranthene 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.004069699034147555 3 +Indeno[1,2,3-cd]pyrene 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.0010464184775562462 1 +Dibenzanthracene 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.0039672444822029 2 +Benzophenone 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.007831184298586941 4 +4-Methylbenzophenone 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.013932063312172685 4 +2,4,6-Tribromophenol 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.03148087251914163 14 +2,6-Dichloro-4-nitroaniline 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.03330260743490066 10 +1-Methylphenanthrene 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.008967981474030792 4 +Triclosan 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.42163487401436744 17 +Drometrizole 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.04809633269986235 3 +Enzacamene 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.02085558725952295 8 +1,2,7,9-Tetrachlorodibenzofuran 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.03611041103975635 11 +2,2',3,4,5,5',6-Heptachlorobiphenyl 2,2',3,4,5,5',6-Heptachlorobiphenyl 1.0 102 +2,4,6-Trichlorobiphenyl 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.500468105179496 13 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.592816194739879 56 +Mirex 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.009298702085748832 12 +beta-Hexachlorocyclohexane 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.0009337128005120349 2 +Pentachlorobenzene 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.5800477218335152 19 +Hexachlorobenzene 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.8043472277204046 24 +2,4'-Dichlorodiphenyldichloroethylene 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.6760069588425375 21 +2,4'-Dichlorodiphenyldichloroethane 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.00014459470330678673 1 +2,4'-Dichlorodiphenyltrichloroethane 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.007337874277382393 7 +1,2,7,9-Tetrachlorodibenzo-p-dioxin 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.10370865668362876 11 +2,4,4'-Trichlorobiphenyl 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.4759330673226888 11 +2,2',4,5,5'-Pentachlorobiphenyl 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.8420135292492701 33 +2,3',4,4',5-Pentachlorobiphenyl 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.7463138993587651 24 +2,2',3,4,4',5'-Hexachlorobiphenyl 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.8965851688684018 49 +2,2',4,4',5,5'-Hexachlorobiphenyl 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.010243645495523352 25 +2,2',3,4,4',5,5'-Heptachlorobiphenyl 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.9753498863020421 84 +2,2',5,5'-Tetrachlorobiphenyl 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.7309513871970654 20 +2,3',4,6-Tetrachlorobiphenyl 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.6537589703657494 17 +2,3',5',6-Tetrachlorobiphenyl 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.698482541284872 16 +2,2',3,4',5-Pentachlorobiphenyl 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.8484752572847247 34 +2,3,3',4,5-Pentachlorobiphenyl 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.7649860032709415 24 +3,3',4,5,5'-Pentachlorobiphenyl 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.7496768484007726 24 +2,3',4,4',5',6-Hexachlorobiphenyl 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.8633189332984856 49 +2,3,3',4,5,6-Hexachlorobiphenyl 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.8561152180106023 51 +2,3,3',4',5',6-Hexachlorobiphenyl 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.8604079453558884 50 +2,3,3',4',5,6-Hexachlorobiphenyl 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.8300370907898978 36 +2,3,3',4',5,5',6-Heptachlorobiphenyl 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.9317290919148558 78 +cis-Prallethrin 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.006141377227322307 8 +trans-Prallethrin 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.026221292473624758 7 +trans-Resmethrin 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.013097100266516908 15 +cis-Tetramethrin 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.0019427854466459336 3 +cis-Phenothrin 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.04039167489685802 17 +trans-Phenothrin 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.03511438580314647 14 +trans-Cyphenothrin 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.0010920795402287252 2 +Chlorpyrifos oxon 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.26509697262325516 17 +Transfluthrin 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.0024112741019910117 1 +cis-Permethrin 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.0026606417247348408 2 +trans-Permethrin 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.002746378638497283 2 +cis-Allethrin 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.010541933632292482 11 +trans-Allethrin 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.005792177591252715 7 +cis-Cypermethrin_isomer1 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.001253892200817907 3 +trans-Cypermethrin_isomer1 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.003985196754837752 5 +cis-Cypermethrin_isomer2 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.00017216859370685237 1 +trans-Cypermethrin_isomer2 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.006870995018416467 8 +cis-Cyfluthrin_isomer1 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.020787965116416247 4 +trans-Cyfluthrin_isomer1 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.018816303640700995 2 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.07049335012357077 28 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.0477057685468839 34 +Estragole 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.19678368419463088 6 +Benzyl cinnamate 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.0009030025319498322 1 +Camphor 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.0005885493150670781 1 +Eucalyptol 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.031145536613949747 3 +Coumarin 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.011884137502336732 2 +Limonene 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.03134317844497248 5 +delta-Iraldeine 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.008238703279785868 4 +Safrole 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.15665439605694173 7 +Cashmeran 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.04695373268688373 6 +Phantolide 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.003172921127343096 1 +Iprovalicarb isomer 2 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.03066703269719427 7 +Propoxur 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.0008094965434958008 1 +Pyraclostrobin 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.001632041442735337 1 +Thiobencarb 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.023880126691468134 3 +Isoprocarb 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.01662989491846959 3 +Linuron 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.02839761186139692 14 +Metobromuron 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.004030421024839044 8 +Monolinuron 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.027660841679901838 2 +Benalaxyl 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.0006770770512204228 1 +Benzoximate 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.001848676723160002 3 +Boscalid 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.028161523044464024 4 +Myclobutanil 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.005119177941808639 3 +Picoxystrobin 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.022855002614273486 2 +Terbumeton 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.00272244629780432 2 +Rotenone 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.00044365585068678826 3 +Enilconazole 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.003893961240978133 3 +Bupirimate 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.00016244970849700938 1 +Buprofezin 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.0002520419101409707 1 +Ethofumesate 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.0005636395815701312 1 +Fenamidone 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.004929592584065554 5 +para-Terphenyl 2,4,6-Trichlorobiphenyl 0.0019718128792978896 2 +Benzo[b]naphtho[2,1-d]thiophene 2,4,6-Trichlorobiphenyl 0.06418940842176607 7 +2,3-Benzofluorene 2,4,6-Trichlorobiphenyl 0.0002396397536589107 1 +Indeno[1,2,3-cd]pyrene 2,4,6-Trichlorobiphenyl 0.006038776377371451 1 +Benzophenone 2,4,6-Trichlorobiphenyl 0.010141050210584708 3 +4-Methylbenzophenone 2,4,6-Trichlorobiphenyl 0.011603085960897003 4 +2,4,6-Tribromophenol 2,4,6-Trichlorobiphenyl 0.06248703615715576 7 +2,6-Dichloro-4-nitroaniline 2,4,6-Trichlorobiphenyl 0.014581555423662922 9 +1-Methylphenanthrene 2,4,6-Trichlorobiphenyl 0.00016033290661964788 1 +Triclosan 2,4,6-Trichlorobiphenyl 0.6750703994360139 23 +Drometrizole 2,4,6-Trichlorobiphenyl 0.0832946644839394 4 +Enzacamene 2,4,6-Trichlorobiphenyl 0.011528964610532913 6 +1,2,7,9-Tetrachlorodibenzofuran 2,4,6-Trichlorobiphenyl 0.06584066511849604 11 +2,2',3,4,5,5',6-Heptachlorobiphenyl 2,4,6-Trichlorobiphenyl 0.500468105179496 13 +2,4,6-Trichlorobiphenyl 2,4,6-Trichlorobiphenyl 1.0 47 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl 2,4,6-Trichlorobiphenyl 0.3239614562038157 12 +Mirex 2,4,6-Trichlorobiphenyl 0.002521917112983071 3 +beta-Hexachlorocyclohexane 2,4,6-Trichlorobiphenyl 0.001885365275680171 6 +delta-Hexachlorocyclohexane 2,4,6-Trichlorobiphenyl 0.00011230237744654759 1 +Pentachlorobenzene 2,4,6-Trichlorobiphenyl 0.4485238889739999 16 +Hexachlorobenzene 2,4,6-Trichlorobiphenyl 0.4333120958717188 10 +2,4'-Dichlorodiphenyldichloroethylene 2,4,6-Trichlorobiphenyl 0.896975605424052 14 +2,4'-Dichlorodiphenyldichloroethane 2,4,6-Trichlorobiphenyl 0.0005088158165598561 2 +2,4'-Dichlorodiphenyltrichloroethane 2,4,6-Trichlorobiphenyl 0.043631303268543295 7 +1,2,7,9-Tetrachlorodibenzo-p-dioxin 2,4,6-Trichlorobiphenyl 0.03999446974081995 7 +2,4,4'-Trichlorobiphenyl 2,4,6-Trichlorobiphenyl 0.9932582834441149 33 +2,2',4,5,5'-Pentachlorobiphenyl 2,4,6-Trichlorobiphenyl 0.7971892861704365 17 +2,3',4,4',5-Pentachlorobiphenyl 2,4,6-Trichlorobiphenyl 0.8049674849658616 14 +2,2',3,4,4',5'-Hexachlorobiphenyl 2,4,6-Trichlorobiphenyl 0.6971575322640161 12 +2,2',4,4',5,5'-Hexachlorobiphenyl 2,4,6-Trichlorobiphenyl 0.005615796079540945 7 +2,2',3,4,4',5,5'-Heptachlorobiphenyl 2,4,6-Trichlorobiphenyl 0.5805879448992385 12 +2,2',5,5'-Tetrachlorobiphenyl 2,4,6-Trichlorobiphenyl 0.8624927638667467 22 +2,3',4,6-Tetrachlorobiphenyl 2,4,6-Trichlorobiphenyl 0.8894127375159064 23 +2,3',5',6-Tetrachlorobiphenyl 2,4,6-Trichlorobiphenyl 0.9040960082113918 18 +2,2',3,4',5-Pentachlorobiphenyl 2,4,6-Trichlorobiphenyl 0.775515170307771 16 +2,3,3',4,5-Pentachlorobiphenyl 2,4,6-Trichlorobiphenyl 0.7966859577584181 13 +3,3',4,5,5'-Pentachlorobiphenyl 2,4,6-Trichlorobiphenyl 0.7918096743171776 13 +2,3',4,4',5',6-Hexachlorobiphenyl 2,4,6-Trichlorobiphenyl 0.6809680367874502 12 +2,3,3',4,5,6-Hexachlorobiphenyl 2,4,6-Trichlorobiphenyl 0.6843143531862778 17 +2,3,3',4',5',6-Hexachlorobiphenyl 2,4,6-Trichlorobiphenyl 0.6724740050825185 12 +2,3,3',4',5,6-Hexachlorobiphenyl 2,4,6-Trichlorobiphenyl 0.6967340962128333 7 +2,3,3',4',5,5',6-Heptachlorobiphenyl 2,4,6-Trichlorobiphenyl 0.5498222491882377 13 +cis-Prallethrin 2,4,6-Trichlorobiphenyl 0.0558537047319532 12 +trans-Prallethrin 2,4,6-Trichlorobiphenyl 0.005173153219223006 9 +trans-Resmethrin 2,4,6-Trichlorobiphenyl 0.002736222845087693 5 +cis-Tetramethrin 2,4,6-Trichlorobiphenyl 0.05522477374415738 2 +trans-Tetramethrin 2,4,6-Trichlorobiphenyl 0.0532991867074184 3 +cis-Phenothrin 2,4,6-Trichlorobiphenyl 0.0176167958934122 5 +trans-Phenothrin 2,4,6-Trichlorobiphenyl 0.016327914375977227 6 +Chlorpyrifos oxon 2,4,6-Trichlorobiphenyl 0.03346113791954634 12 +Transfluthrin 2,4,6-Trichlorobiphenyl 0.0005379609685707929 3 +cis-Permethrin 2,4,6-Trichlorobiphenyl 0.0006552491986347985 2 +trans-Permethrin 2,4,6-Trichlorobiphenyl 0.0004410443416258986 1 +cis-Allethrin 2,4,6-Trichlorobiphenyl 0.014643944818285152 9 +trans-Allethrin 2,4,6-Trichlorobiphenyl 0.0022170475323126664 6 +cis-Cypermethrin_isomer1 2,4,6-Trichlorobiphenyl 0.00043305974995434647 1 +trans-Cypermethrin_isomer1 2,4,6-Trichlorobiphenyl 0.0001399749221443205 1 +cis-Cypermethrin_isomer2 2,4,6-Trichlorobiphenyl 0.002189214850195541 2 +trans-Cypermethrin_isomer2 2,4,6-Trichlorobiphenyl 0.004339172008657223 6 +trans-Cyfluthrin_Isomer2 2,4,6-Trichlorobiphenyl 0.004456202297773032 4 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 2,4,6-Trichlorobiphenyl 0.040993061247242876 13 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 2,4,6-Trichlorobiphenyl 0.030408367308178353 12 +Estragole 2,4,6-Trichlorobiphenyl 0.035106511898456455 5 +Benzyl benzoate 2,4,6-Trichlorobiphenyl 0.0012682294799322583 2 +Benzyl cinnamate 2,4,6-Trichlorobiphenyl 0.01307961580264265 6 +Camphor 2,4,6-Trichlorobiphenyl 0.0068988813640669605 2 +Eucalyptol 2,4,6-Trichlorobiphenyl 0.004851216121389935 2 +Coumarin 2,4,6-Trichlorobiphenyl 0.00024203745708831475 1 +Limonene 2,4,6-Trichlorobiphenyl 0.0023762794925219887 3 +Isomethyl-alpha-ionone 2,4,6-Trichlorobiphenyl 0.0002599047838910927 1 +delta-Iraldeine 2,4,6-Trichlorobiphenyl 0.0002401095561174158 1 +Safrole 2,4,6-Trichlorobiphenyl 0.020054781488235834 5 +Cashmeran 2,4,6-Trichlorobiphenyl 0.010582048428683825 3 +Phantolide 2,4,6-Trichlorobiphenyl 0.00017275983787112727 1 +Iprovalicarb isomer 2 2,4,6-Trichlorobiphenyl 0.0039446148379098074 5 +Thiobencarb 2,4,6-Trichlorobiphenyl 0.030091964500474317 5 +Isoprocarb 2,4,6-Trichlorobiphenyl 0.04459910548161299 5 +Linuron 2,4,6-Trichlorobiphenyl 0.027154490951158645 18 +Metobromuron 2,4,6-Trichlorobiphenyl 0.0018022139004969784 6 +Monolinuron 2,4,6-Trichlorobiphenyl 0.007562544901679574 4 +Pirimicarb 2,4,6-Trichlorobiphenyl 0.022999000052650157 2 +Benalaxyl 2,4,6-Trichlorobiphenyl 0.0016193147597556225 2 +Benzoximate 2,4,6-Trichlorobiphenyl 0.07094855159516404 5 +Boscalid 2,4,6-Trichlorobiphenyl 0.018668620318933942 5 +Myclobutanil 2,4,6-Trichlorobiphenyl 0.013277441337149476 10 +Oxadixyl 2,4,6-Trichlorobiphenyl 0.0637492026350957 5 +Picoxystrobin 2,4,6-Trichlorobiphenyl 0.01406736062518855 4 +Terbumeton 2,4,6-Trichlorobiphenyl 0.0006428363365698525 3 +Rotenone 2,4,6-Trichlorobiphenyl 0.0009658085143997028 3 +Enilconazole 2,4,6-Trichlorobiphenyl 0.007368474196300345 10 +Bupirimate 2,4,6-Trichlorobiphenyl 0.00580666810495485 2 +Carboxin 2,4,6-Trichlorobiphenyl 0.0034831001628819825 3 +Ethofumesate 2,4,6-Trichlorobiphenyl 0.03384369964968796 9 +Fenamidone 2,4,6-Trichlorobiphenyl 0.014094580531893271 3 +Perylene 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.000764358229746351 1 +Phenanthrene 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.0016375028841747708 1 +Anthracene 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.0031568906905926515 2 +para-Terphenyl 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.004666590441566961 3 +Benzo[b]naphtho[2,1-d]thiophene 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.019810595706882723 4 +2,3-Benzofluorene 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.0026740452302174444 2 +Benzofluoranthene 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.004666420496243649 3 +Benzo(k)fluoranthene 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.0015247602187009755 2 +Dibenzanthracene 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.0016827514741955523 1 +Dicofol 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.012097227562693241 16 +Benzophenone 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.0035745756793947674 3 +4-Methylbenzophenone 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.003413476883198028 4 +2,4,6-Tribromophenol 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.0624287848329897 29 +2,6-Dichloro-4-nitroaniline 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.022823375758812853 8 +1-Methylphenanthrene 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.005224875080364094 3 +Triclosan 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.26216043871549816 18 +Drometrizole 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.031694023648678724 2 +Enzacamene 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.006049747305763977 7 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.00033654877439574224 1 +1,2,7,9-Tetrachlorodibenzofuran 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.03375151468606618 10 +2,2',3,4,5,5',6-Heptachlorobiphenyl 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.592816194739879 56 +2,4,6-Trichlorobiphenyl 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.3239614562038157 12 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 1.0 178 +Mirex 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.001804846560688168 5 +Pentachlorobenzene 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.3173068428752222 20 +Hexachlorobenzene 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.43500074349288875 25 +2,4'-Dichlorodiphenyldichloroethylene 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.4458732434665633 17 +2,4'-Dichlorodiphenyldichloroethane 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.000687481016999059 2 +2,4'-Dichlorodiphenyltrichloroethane 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.008171944710159256 7 +1,2,7,9-Tetrachlorodibenzo-p-dioxin 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.04309027359903548 9 +2,4,4'-Trichlorobiphenyl 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.31971299509702494 10 +2,2',4,5,5'-Pentachlorobiphenyl 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.5060245181437208 26 +2,3',4,4',5-Pentachlorobiphenyl 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.5008772973640313 19 +2,2',3,4,4',5'-Hexachlorobiphenyl 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.5721009728408508 37 +2,2',4,4',5,5'-Hexachlorobiphenyl 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.014297193271004864 21 +2,2',3,4,4',5,5'-Heptachlorobiphenyl 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.6140346125285668 57 +2,2',5,5'-Tetrachlorobiphenyl 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.42325943102048 19 +2,3',4,6-Tetrachlorobiphenyl 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.42457806322407404 16 +2,3',5',6-Tetrachlorobiphenyl 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.4429954455313881 17 +2,2',3,4',5-Pentachlorobiphenyl 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.49765652825726114 28 +2,3,3',4,5-Pentachlorobiphenyl 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.5084404473342198 18 +3,3',4,5,5'-Pentachlorobiphenyl 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.5050014989777962 19 +2,3',4,4',5',6-Hexachlorobiphenyl 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.5802430381650304 37 +2,3,3',4,5,6-Hexachlorobiphenyl 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.57909317549784 36 +2,3,3',4',5',6-Hexachlorobiphenyl 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.5797775194220892 37 +2,3,3',4',5,6-Hexachlorobiphenyl 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.5635588661140523 26 +2,3,3',4',5,5',6-Heptachlorobiphenyl 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.6179577693709986 55 +cis-Prallethrin 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.00799192279495765 8 +trans-Prallethrin 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.02909336749532583 3 +trans-Resmethrin 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.0931738830367244 17 +cis-Tetramethrin 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.003038423326566467 4 +Bifenthrin 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.00011551806555657367 1 +cis-Phenothrin 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.017412316125492582 11 +trans-Phenothrin 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.01454012505642381 9 +trans-Cyphenothrin 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.0009756754203027302 2 +Deltamethrin 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.0001513219169652497 1 +Chlorpyrifos oxon 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.20254587778575542 18 +Transfluthrin 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.000468178872454746 1 +cis-Permethrin 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.004826323709637297 2 +trans-Permethrin 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.005171795936402559 2 +cis-Allethrin 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.005236492846702587 8 +trans-Allethrin 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.000547962427270349 1 +cis-Cypermethrin_isomer1 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.0020072613930341857 2 +trans-Cypermethrin_isomer1 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.00014487849280589676 1 +trans-Cypermethrin_isomer2 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.0033121499745499693 5 +cis-Cyfluthrin_isomer1 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.0003885565953906805 1 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.056821615879514016 25 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.06746613451140089 38 +Estragole 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.04311864653920811 6 +Benzyl cinnamate 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.00025062032554024527 1 +Camphor 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.0014415205951373601 1 +Eucalyptol 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.011531246368663171 2 +Coumarin 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.0010201124095701821 1 +Limonene 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.010088183644133228 4 +delta-Iraldeine 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.0050773692170626794 3 +Safrole 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.041889909725314506 6 +Cashmeran 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.011228613748248522 5 +Phantolide 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.0006160621202544933 1 +Iprovalicarb isomer 2 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.010980498052872012 4 +Propoxur 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.0005134140217742418 1 +Pyraclostrobin 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.0012669104290044166 2 +Thiobencarb 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.004730424925667997 3 +Isoprocarb 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.014646123610476645 3 +Linuron 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.024067575579163808 12 +Metobromuron 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.0031537071497631172 5 +Monolinuron 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.018825634961797913 3 +Benalaxyl 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.0002467267592021937 1 +Boscalid 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.007389608811648863 3 +Myclobutanil 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.00472291171990982 3 +Picoxystrobin 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.005809088541339089 2 +Terbumeton 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.0005888187077142226 2 +Rotenone 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.0008420362502280296 3 +Enilconazole 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.0011003680142211475 3 +Bupirimate 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.000109079039185685 1 +Ethofumesate 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.0010214355576870077 2 +Fenamidone 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.005184721153651502 3 +Benzophenone Mirex 0.000735293984202452 1 +2,4,6-Tribromophenol Mirex 0.012651710377274248 6 +2,6-Dichloro-4-nitroaniline Mirex 0.0083171818168992 2 +Triclosan Mirex 0.003932295579786858 6 +1,2,7,9-Tetrachlorodibenzofuran Mirex 0.0018496090186638466 2 +2,2',3,4,5,5',6-Heptachlorobiphenyl Mirex 0.009298702085748832 12 +2,4,6-Trichlorobiphenyl Mirex 0.002521917112983071 3 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Mirex 0.001804846560688168 5 +Mirex Mirex 1.0 86 +Pentachlorobenzene Mirex 0.0011761564020718648 2 +Hexachlorobenzene Mirex 0.001475686067348386 2 +2,4'-Dichlorodiphenyldichloroethylene Mirex 0.01329918467947194 3 +2,4'-Dichlorodiphenyltrichloroethane Mirex 0.006331228693918364 11 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Mirex 0.027103812800006934 12 +2,4,4'-Trichlorobiphenyl Mirex 0.0018537216444419152 2 +2,2',4,5,5'-Pentachlorobiphenyl Mirex 0.01087216321751519 12 +2,3',4,4',5-Pentachlorobiphenyl Mirex 0.011203252666245878 8 +2,2',3,4,4',5'-Hexachlorobiphenyl Mirex 0.011953437487995685 14 +2,2',4,4',5,5'-Hexachlorobiphenyl Mirex 0.018905731792470102 15 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Mirex 0.007011477479210658 14 +2,2',5,5'-Tetrachlorobiphenyl Mirex 0.004746231566342102 6 +2,3',4,6-Tetrachlorobiphenyl Mirex 0.005225031648100124 8 +2,3',5',6-Tetrachlorobiphenyl Mirex 0.004096009534150997 6 +2,2',3,4',5-Pentachlorobiphenyl Mirex 0.010467427654695582 12 +2,3,3',4,5-Pentachlorobiphenyl Mirex 0.0122677929078722 9 +3,3',4,5,5'-Pentachlorobiphenyl Mirex 0.014142468942441618 9 +2,3',4,4',5',6-Hexachlorobiphenyl Mirex 0.01252373385117648 14 +2,3,3',4,5,6-Hexachlorobiphenyl Mirex 0.01058283661070456 15 +2,3,3',4',5',6-Hexachlorobiphenyl Mirex 0.013683003189193235 14 +2,3,3',4',5,6-Hexachlorobiphenyl Mirex 0.008036983898065493 9 +2,3,3',4',5,5',6-Heptachlorobiphenyl Mirex 0.005016652307959818 10 +cis-Prallethrin Mirex 0.003237334824327734 6 +trans-Prallethrin Mirex 0.0005009776586621695 1 +trans-Resmethrin Mirex 0.008327744432042726 9 +cis-Tetramethrin Mirex 0.0005454500204245235 1 +trans-Tetramethrin Mirex 0.0003682202891908924 3 +cis-Phenothrin Mirex 0.011296070689085247 11 +trans-Phenothrin Mirex 0.009710261274754139 11 +Deltamethrin Mirex 0.0001825655691784264 2 +Chlorpyrifos oxon Mirex 0.0002484508713559025 2 +cis-Allethrin Mirex 0.0014395548475809772 3 +trans-Allethrin Mirex 0.00151417606655783 1 +cis-Cypermethrin_isomer2 Mirex 0.00013649268853311198 1 +trans-Cypermethrin_isomer2 Mirex 0.0005190933487369059 4 +cis-Cyfluthrin_isomer1 Mirex 0.0002850950584613983 1 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Mirex 0.005812069727455969 8 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Mirex 0.02142149584974068 13 +Iprovalicarb isomer 2 Mirex 0.010869095117342097 5 +Linuron Mirex 0.004488696849470855 8 +Metobromuron Mirex 0.0008065454157890009 4 +Monolinuron Mirex 0.0011975009597364244 1 +Boscalid Mirex 0.0003155264898951811 1 +Rotenone Mirex 8.887020406744576e-05 1 +Perylene beta-Hexachlorocyclohexane 0.008413733301153947 2 +Phenanthrene beta-Hexachlorocyclohexane 0.06895826640552262 4 +Anthracene beta-Hexachlorocyclohexane 0.08229250437871387 6 +Fluoranthene beta-Hexachlorocyclohexane 0.014610568633953097 4 +Pyrene beta-Hexachlorocyclohexane 0.013381049447278056 4 +para-Terphenyl beta-Hexachlorocyclohexane 0.015219351164585207 4 +Benzo[b]naphtho[2,1-d]thiophene beta-Hexachlorocyclohexane 0.001300706478357921 2 +2,3-Benzofluorene beta-Hexachlorocyclohexane 0.0006701627765585548 3 +Benzofluoranthene beta-Hexachlorocyclohexane 0.011265720977875536 2 +Benzo(k)fluoranthene beta-Hexachlorocyclohexane 0.0091943954994619 2 +Indeno[1,2,3-cd]pyrene beta-Hexachlorocyclohexane 0.014208455810448153 3 +Benzophenone beta-Hexachlorocyclohexane 0.006130641011878299 3 +4-Methylbenzophenone beta-Hexachlorocyclohexane 0.009400069798370027 4 +2,6-Dichloro-4-nitroaniline beta-Hexachlorocyclohexane 0.0002556045344442958 2 +1-Methylphenanthrene beta-Hexachlorocyclohexane 0.001508414402642315 3 +Triclosan beta-Hexachlorocyclohexane 0.01032077360344524 6 +Drometrizole beta-Hexachlorocyclohexane 0.014224101635613001 7 +Enzacamene beta-Hexachlorocyclohexane 0.11978853715567502 40 +Octrizole beta-Hexachlorocyclohexane 8.296029112196224e-05 1 +2,2',3,4,5,5',6-Heptachlorobiphenyl beta-Hexachlorocyclohexane 0.0009337128005120349 2 +2,4,6-Trichlorobiphenyl beta-Hexachlorocyclohexane 0.001885365275680171 6 +beta-Hexachlorocyclohexane beta-Hexachlorocyclohexane 1.0 69 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane beta-Hexachlorocyclohexane 0.08061541088057964 26 +Lindane beta-Hexachlorocyclohexane 0.08480944513594423 29 +delta-Hexachlorocyclohexane beta-Hexachlorocyclohexane 0.08308928507870389 26 +epsilon-Hexachlorocyclohexane beta-Hexachlorocyclohexane 0.08388843310036266 25 +2,4'-Dichlorodiphenyldichloroethylene beta-Hexachlorocyclohexane 0.0010098228177170816 3 +2,4'-Dichlorodiphenyldichloroethane beta-Hexachlorocyclohexane 0.04713817328898086 17 +1,2,7,9-Tetrachlorodibenzo-p-dioxin beta-Hexachlorocyclohexane 0.0027861346167002473 2 +2,4,4'-Trichlorobiphenyl beta-Hexachlorocyclohexane 0.0015210040267716566 4 +2,2',4,5,5'-Pentachlorobiphenyl beta-Hexachlorocyclohexane 0.004272507650190432 2 +2,3',4,4',5-Pentachlorobiphenyl beta-Hexachlorocyclohexane 0.0043166368936425606 1 +2,2',3,4,4',5'-Hexachlorobiphenyl beta-Hexachlorocyclohexane 0.0006287531058035628 1 +2,2',4,4',5,5'-Hexachlorobiphenyl beta-Hexachlorocyclohexane 4.3902343314059955e-05 1 +2,2',3,4,4',5,5'-Heptachlorobiphenyl beta-Hexachlorocyclohexane 0.0006359860618165683 2 +2,2',5,5'-Tetrachlorobiphenyl beta-Hexachlorocyclohexane 0.0005852060149617447 3 +2,3',4,6-Tetrachlorobiphenyl beta-Hexachlorocyclohexane 0.0005592134094322749 2 +2,3',5',6-Tetrachlorobiphenyl beta-Hexachlorocyclohexane 0.0004311988615687551 1 +2,2',3,4',5-Pentachlorobiphenyl beta-Hexachlorocyclohexane 0.003781065464669588 2 +2,3,3',4,5-Pentachlorobiphenyl beta-Hexachlorocyclohexane 0.004075622123667033 1 +3,3',4,5,5'-Pentachlorobiphenyl beta-Hexachlorocyclohexane 0.004676701954288981 1 +2,3',4,4',5',6-Hexachlorobiphenyl beta-Hexachlorocyclohexane 0.0005716571298357186 1 +2,3,3',4,5,6-Hexachlorobiphenyl beta-Hexachlorocyclohexane 0.0017687185694771758 3 +2,3,3',4',5',6-Hexachlorobiphenyl beta-Hexachlorocyclohexane 0.0008431430052751506 1 +2,3,3',4',5,6-Hexachlorobiphenyl beta-Hexachlorocyclohexane 0.001111901792096843 1 +2,3,3',4',5,5',6-Heptachlorobiphenyl beta-Hexachlorocyclohexane 0.0008184696657350032 2 +cis-Prallethrin beta-Hexachlorocyclohexane 0.0017985653683362528 5 +trans-Prallethrin beta-Hexachlorocyclohexane 0.024560769653802435 13 +cis-Resmethrin beta-Hexachlorocyclohexane 0.0020020946103146238 7 +cis-Tetramethrin beta-Hexachlorocyclohexane 0.004354854118193347 6 +trans-Tetramethrin beta-Hexachlorocyclohexane 0.0002168419337703628 1 +Bifenthrin beta-Hexachlorocyclohexane 0.00790162109165923 4 +Fenpropathrin beta-Hexachlorocyclohexane 0.024175704094961583 17 +cis-Phenothrin beta-Hexachlorocyclohexane 0.0003238599998184605 1 +trans-Phenothrin beta-Hexachlorocyclohexane 0.0008463387173175029 2 +cis-Cyphenothrin beta-Hexachlorocyclohexane 0.0017302820796476941 5 +Flucythrinate_isomer2 beta-Hexachlorocyclohexane 7.630213959219157e-05 1 +cis-Fenvalerate beta-Hexachlorocyclohexane 0.011219380185350673 3 +trans-Fenvalerate beta-Hexachlorocyclohexane 0.01222545777101955 4 +Deltamethrin beta-Hexachlorocyclohexane 0.016628603576003712 12 +Chlorpyrifos oxon beta-Hexachlorocyclohexane 0.007015829340915285 16 +Tefluthrin beta-Hexachlorocyclohexane 0.019451558854560687 3 +Transfluthrin beta-Hexachlorocyclohexane 0.02152324160337226 9 +cis-Permethrin beta-Hexachlorocyclohexane 0.0030068369114511937 4 +trans-Permethrin beta-Hexachlorocyclohexane 0.002554628669037896 3 +cis-Allethrin beta-Hexachlorocyclohexane 0.0052216477204468145 3 +trans-Allethrin beta-Hexachlorocyclohexane 0.007672786445722313 9 +cis-Cypermethrin_isomer1 beta-Hexachlorocyclohexane 0.0019774018577870876 5 +trans-Cypermethrin_isomer1 beta-Hexachlorocyclohexane 0.005678987902740648 6 +cis-Cypermethrin_isomer2 beta-Hexachlorocyclohexane 0.0012510541620767196 5 +trans-Cypermethrin_isomer2 beta-Hexachlorocyclohexane 0.026834877260504677 10 +cis-Cyfluthrin_isomer1 beta-Hexachlorocyclohexane 0.006431652840650618 5 +trans-Cyfluthrin_isomer1 beta-Hexachlorocyclohexane 0.00947427575296855 7 +cis-Cyfluthrin_isomer2 beta-Hexachlorocyclohexane 0.022185626984465353 5 +trans-Cyfluthrin_Isomer2 beta-Hexachlorocyclohexane 0.015028584488675521 6 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin beta-Hexachlorocyclohexane 0.00415725835768884 3 +Benzyl benzoate beta-Hexachlorocyclohexane 0.010180124890461084 4 +Benzyl cinnamate beta-Hexachlorocyclohexane 0.030336087661463704 13 +Benzyl salicylate beta-Hexachlorocyclohexane 0.010232215061157913 3 +Eucalyptol beta-Hexachlorocyclohexane 0.0006986208693982762 3 +Limonene beta-Hexachlorocyclohexane 0.00014625262378380698 1 +Isomethyl-alpha-ionone beta-Hexachlorocyclohexane 0.011852743898520568 12 +delta-Iraldeine beta-Hexachlorocyclohexane 0.03577314564235172 11 +Safrole beta-Hexachlorocyclohexane 0.021041307521405046 5 +Cashmeran beta-Hexachlorocyclohexane 0.039837054671217106 23 +Celestolide beta-Hexachlorocyclohexane 0.03141254543018021 12 +Phantolide beta-Hexachlorocyclohexane 0.049454118090091065 13 +Propham beta-Hexachlorocyclohexane 0.18169215585436302 5 +Propoxur beta-Hexachlorocyclohexane 0.001452268359375257 2 +Thiobencarb beta-Hexachlorocyclohexane 0.022819899479996093 11 +Isoprocarb beta-Hexachlorocyclohexane 0.0006978362103397597 1 +Linuron beta-Hexachlorocyclohexane 0.4044704911578546 32 +Metobromuron beta-Hexachlorocyclohexane 0.42796926620458153 14 +Monolinuron beta-Hexachlorocyclohexane 0.5172816435067169 20 +Pirimicarb beta-Hexachlorocyclohexane 0.0157238896495793 8 +Benalaxyl beta-Hexachlorocyclohexane 0.01860892492806084 7 +Benzoximate beta-Hexachlorocyclohexane 0.016317561370300878 12 +Boscalid beta-Hexachlorocyclohexane 0.003728764863261144 4 +Butafenacil beta-Hexachlorocyclohexane 0.009300396546751709 2 +Myclobutanil beta-Hexachlorocyclohexane 0.07025604508143335 28 +Oxadixyl beta-Hexachlorocyclohexane 0.06893358806960832 27 +Picoxystrobin beta-Hexachlorocyclohexane 0.011816285440812214 5 +Piperonyl butoxide beta-Hexachlorocyclohexane 0.18012831853270558 7 +Terbumeton beta-Hexachlorocyclohexane 0.016150703975085678 13 +Rotenone beta-Hexachlorocyclohexane 0.0018653731003138753 4 +Enilconazole beta-Hexachlorocyclohexane 0.07011313000404837 20 +Acibenzolar-S-methyl beta-Hexachlorocyclohexane 0.09637206749655673 13 +Bupirimate beta-Hexachlorocyclohexane 0.08219851677297808 17 +Buprofezin beta-Hexachlorocyclohexane 0.033010012158286195 21 +Carboxin beta-Hexachlorocyclohexane 0.03668777462782617 8 +Ethofumesate beta-Hexachlorocyclohexane 0.07922514426146929 16 +Fenamidone beta-Hexachlorocyclohexane 0.02402038383021682 7 +Perylene alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.0005491770202375849 1 +Phenanthrene alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.00019500908263493053 1 +Anthracene alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.0002293168248786326 1 +Fluoranthene alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.0011075493459634764 1 +Pyrene alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.0013134455825572747 1 +para-Terphenyl alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.0013019841391899952 1 +Benzo[b]naphtho[2,1-d]thiophene alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.0008787976794638509 1 +2,3-Benzofluorene alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.0019032104612936092 2 +Benzofluoranthene alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.0014630053140709906 1 +Benzo(k)fluoranthene alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.0008331079948737106 1 +Indeno[1,2,3-cd]pyrene alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.004997145027798724 3 +Dibenzanthracene alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.006454082861325456 4 +Benzophenone alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.002985310400510321 3 +4-Methylbenzophenone alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.012899548943804313 5 +1-Methylphenanthrene alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.005216954161961447 2 +Triclosan alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.014083776360481066 7 +Drometrizole alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.034047274527920855 9 +Enzacamene alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.15024774473848782 32 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.0014870727025762592 2 +Octrizole alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.0026545975315780063 1 +1,2,7,9-Tetrachlorodibenzofuran alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.0009114081977390552 1 +beta-Hexachlorocyclohexane alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.08061541088057964 26 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane alpha-1,2,3,4,5,6-Hexachlorocyclohexane 1.0 62 +Lindane alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.9980457045292844 60 +delta-Hexachlorocyclohexane alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.9971817040809485 57 +epsilon-Hexachlorocyclohexane alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.9961693107217389 60 +2,4'-Dichlorodiphenyldichloroethylene alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.0006601225077538208 1 +2,4'-Dichlorodiphenyldichloroethane alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.15875228343558762 10 +2,4'-Dichlorodiphenyltrichloroethane alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.00015497114783623021 1 +cis-Prallethrin alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.00986000565915901 6 +trans-Prallethrin alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.027858793345905162 16 +cis-Resmethrin alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.009773340169627024 11 +cis-Tetramethrin alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.012993237791921538 4 +trans-Tetramethrin alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.006807400053925379 5 +Bifenthrin alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.00398700484407781 3 +Fenpropathrin alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.03547258353059506 15 +cis-Phenothrin alpha-1,2,3,4,5,6-Hexachlorocyclohexane 6.725393202743556e-05 1 +cis-Cyphenothrin alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.024038533674816936 10 +Flucythrinate_isomer2 alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.0013600450832016156 3 +cis-Fenvalerate alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.025320235608738924 4 +trans-Fenvalerate alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.02398164839315808 8 +Deltamethrin alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.0048544959061241275 6 +Chlorpyrifos oxon alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.005954923602108111 4 +lambda-Cyhalothrin alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.001119830000304321 1 +Tefluthrin alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.04001350558436775 4 +Transfluthrin alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.0020730588625634057 6 +cis-Permethrin alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.013362860676791289 6 +trans-Permethrin alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.014099387972510565 7 +cis-Allethrin alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.045236617303834 9 +trans-Allethrin alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.01989902467869259 9 +cis-Cypermethrin_isomer1 alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.010077443949034003 7 +trans-Cypermethrin_isomer1 alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.005002349269585771 4 +cis-Cypermethrin_isomer2 alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.014270288062765049 7 +trans-Cypermethrin_isomer2 alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.01449504911317908 9 +cis-Cyfluthrin_isomer1 alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.007542414118343652 6 +trans-Cyfluthrin_isomer1 alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.007466422899956844 9 +cis-Cyfluthrin_isomer2 alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.0045924181637535585 7 +trans-Cyfluthrin_Isomer2 alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.004002864823059021 6 +Estragole alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.00033900973952177035 1 +Benzyl benzoate alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.03471146256332136 6 +Benzyl cinnamate alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.04876585861853895 12 +Camphor alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.004046357399418615 4 +Eucalyptol alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.024022321734494624 5 +Limonene alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.0023401368826550593 2 +Isomethyl-alpha-ionone alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.06120505922309892 7 +delta-Iraldeine alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.07062704615114215 4 +Cashmeran alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.04394540646821708 14 +Celestolide alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.003642899008746294 6 +Phantolide alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.013988257868290792 6 +Iprovalicarb isomer 2 alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.00037123701414590245 1 +Propham alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.003057028467211949 1 +Thiobencarb alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.027469060641662473 8 +Linuron alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.013132746724895774 15 +Metobromuron alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.01374100729901456 8 +Monolinuron alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.013759072718268234 7 +Pirimicarb alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.03151376355050493 4 +Benalaxyl alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.006068306836302125 8 +Benzoximate alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.005890634214785531 8 +Boscalid alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.0012492813608944605 5 +Butafenacil alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.0034447490015295013 2 +Myclobutanil alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.045933985022029354 24 +Oxadixyl alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.052627675832995865 16 +Picoxystrobin alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.061976809393788135 6 +Piperonyl butoxide alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.001997173062670292 3 +Terbumeton alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.0249441911558561 10 +Rotenone alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.003941052883331868 3 +Enilconazole alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.03814894346901983 13 +Acibenzolar-S-methyl alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.008506476884365188 3 +Bupirimate alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.05366525414076457 13 +Buprofezin alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.03544177698289223 15 +Carboxin alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.005534816688639103 5 +Ethofumesate alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.02549601122828108 14 +Fenamidone alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.005598808948450314 8 +Perylene Lindane 0.0008209590469777335 1 +Fluoranthene Lindane 0.0010534614204288108 1 +Pyrene Lindane 0.001249302574282196 1 +para-Terphenyl Lindane 0.0018593812994985002 1 +Benzo[b]naphtho[2,1-d]thiophene Lindane 0.0008104199378815903 1 +2,3-Benzofluorene Lindane 0.0018600119265041349 2 +Benzofluoranthene Lindane 0.0021870315109752307 1 +Benzo(k)fluoranthene Lindane 0.0012454045240370083 1 +Indeno[1,2,3-cd]pyrene Lindane 0.006889227619801917 3 +Dibenzanthracene Lindane 0.008219262508622038 4 +Benzophenone Lindane 0.0027246061857151625 2 +4-Methylbenzophenone Lindane 0.012501887432353276 4 +1-Methylphenanthrene Lindane 0.005382168041512767 2 +Triclosan Lindane 0.01946425487069147 6 +Drometrizole Lindane 0.04322552506503204 9 +Enzacamene Lindane 0.15262829554946356 33 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Lindane 0.0015527783637499187 2 +Octrizole Lindane 0.0027279798899342623 1 +1,2,7,9-Tetrachlorodibenzofuran Lindane 0.0013158491850208652 1 +beta-Hexachlorocyclohexane Lindane 0.08480944513594423 29 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Lindane 0.9980457045292844 60 +Lindane Lindane 1.0 67 +delta-Hexachlorocyclohexane Lindane 0.9978212858801224 60 +epsilon-Hexachlorocyclohexane Lindane 0.9951342521678775 62 +2,4'-Dichlorodiphenyldichloroethylene Lindane 0.0008089673399791542 1 +2,4'-Dichlorodiphenyldichloroethane Lindane 0.16057218817880758 10 +2,4'-Dichlorodiphenyltrichloroethane Lindane 0.0004490898471465149 2 +2,2',4,4',5,5'-Hexachlorobiphenyl Lindane 3.7991636668968735e-05 1 +cis-Prallethrin Lindane 0.010623348277194484 6 +trans-Prallethrin Lindane 0.030861914907322544 15 +cis-Resmethrin Lindane 0.010851037908623639 11 +cis-Tetramethrin Lindane 0.013565699072619015 4 +trans-Tetramethrin Lindane 0.008318374841635078 5 +Bifenthrin Lindane 0.0012023156626173011 2 +Fenpropathrin Lindane 0.045780968849042994 17 +cis-Phenothrin Lindane 7.034548333826436e-05 1 +cis-Cyphenothrin Lindane 0.026643519069863324 11 +Flucythrinate_isomer2 Lindane 0.001704908184992685 3 +cis-Fenvalerate Lindane 0.026904346320030578 4 +trans-Fenvalerate Lindane 0.025569697634223478 8 +Deltamethrin Lindane 0.006505484906529363 6 +Chlorpyrifos oxon Lindane 0.006504296068661834 5 +lambda-Cyhalothrin Lindane 0.0011885006451296943 1 +Tefluthrin Lindane 0.050036253893782516 5 +Transfluthrin Lindane 0.00238979574041193 6 +cis-Permethrin Lindane 0.015980568901767033 7 +trans-Permethrin Lindane 0.016617352565584248 6 +cis-Allethrin Lindane 0.052464237580148294 8 +trans-Allethrin Lindane 0.022488695844132996 10 +cis-Cypermethrin_isomer1 Lindane 0.011936480472299999 6 +trans-Cypermethrin_isomer1 Lindane 0.005369414668354978 4 +cis-Cypermethrin_isomer2 Lindane 0.01673192668016519 7 +trans-Cypermethrin_isomer2 Lindane 0.016576862485183728 8 +cis-Cyfluthrin_isomer1 Lindane 0.00809857936989508 6 +trans-Cyfluthrin_isomer1 Lindane 0.008416068132798105 9 +cis-Cyfluthrin_isomer2 Lindane 0.005280372685118787 6 +trans-Cyfluthrin_Isomer2 Lindane 0.00482967219010524 6 +Estragole Lindane 0.00042663643184484286 1 +Benzyl benzoate Lindane 0.03681031919418442 7 +Benzyl cinnamate Lindane 0.052818861929891534 13 +Benzyl salicylate Lindane 0.0008696503894601101 1 +Camphor Lindane 0.0052927143083904985 4 +Eucalyptol Lindane 0.03252321654191833 5 +Limonene Lindane 0.0026862337982163104 2 +Isomethyl-alpha-ionone Lindane 0.0613276605557105 7 +delta-Iraldeine Lindane 0.06952896150135277 4 +Cashmeran Lindane 0.04488785801915005 15 +Celestolide Lindane 0.004347303417232428 6 +Phantolide Lindane 0.014277951468245146 6 +Iprovalicarb isomer 2 Lindane 0.000415815309215799 1 +Propham Lindane 0.003012859765327273 1 +Thiobencarb Lindane 0.04313588707950394 9 +Linuron Lindane 0.019188917633993774 17 +Metobromuron Lindane 0.018687149897416017 9 +Monolinuron Lindane 0.018343836935627432 9 +Pirimicarb Lindane 0.031348353490019444 4 +Benalaxyl Lindane 0.006382304538757226 8 +Benzoximate Lindane 0.0067591183162215174 7 +Boscalid Lindane 0.001672948026586969 5 +Butafenacil Lindane 0.004939428525712676 2 +Myclobutanil Lindane 0.05228737935630691 26 +Oxadixyl Lindane 0.05801081079680525 17 +Picoxystrobin Lindane 0.06373739443933811 5 +Piperonyl butoxide Lindane 0.0023195781977258492 3 +Terbumeton Lindane 0.025717206503641458 11 +Rotenone Lindane 0.004498139847495575 3 +Enilconazole Lindane 0.04183798827258589 16 +Acibenzolar-S-methyl Lindane 0.008582949942155528 3 +Bupirimate Lindane 0.05417349428284349 13 +Buprofezin Lindane 0.04154416877352015 15 +Carboxin Lindane 0.006604266412839221 5 +Ethofumesate Lindane 0.0271854837654889 16 +Fenamidone Lindane 0.006086228481598814 7 +Perylene delta-Hexachlorocyclohexane 0.0005388743414914208 1 +Fluoranthene delta-Hexachlorocyclohexane 0.0011595125569913644 1 +Pyrene delta-Hexachlorocyclohexane 0.0013750688865019837 1 +para-Terphenyl delta-Hexachlorocyclohexane 0.001172380149376556 1 +Benzo[b]naphtho[2,1-d]thiophene delta-Hexachlorocyclohexane 0.0008125671756012301 1 +2,3-Benzofluorene delta-Hexachlorocyclohexane 0.0016265842738594446 2 +Benzofluoranthene delta-Hexachlorocyclohexane 0.0014355590204364111 1 +Benzo(k)fluoranthene delta-Hexachlorocyclohexane 0.0008174787101153434 1 +Indeno[1,2,3-cd]pyrene delta-Hexachlorocyclohexane 0.006367661591434993 3 +Dibenzanthracene delta-Hexachlorocyclohexane 0.006506568123243933 4 +Benzophenone delta-Hexachlorocyclohexane 0.002511360569944139 2 +4-Methylbenzophenone delta-Hexachlorocyclohexane 0.012269860716841654 4 +1-Methylphenanthrene delta-Hexachlorocyclohexane 0.0052346085183978585 2 +Triclosan delta-Hexachlorocyclohexane 0.013039728450851867 6 +Drometrizole delta-Hexachlorocyclohexane 0.03690737022884391 8 +Enzacamene delta-Hexachlorocyclohexane 0.14976592357821436 31 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol delta-Hexachlorocyclohexane 0.0015201606235277826 2 +Octrizole delta-Hexachlorocyclohexane 0.002650057885232133 1 +1,2,7,9-Tetrachlorodibenzofuran delta-Hexachlorocyclohexane 0.0013486998624750413 2 +2,4,6-Trichlorobiphenyl delta-Hexachlorocyclohexane 0.00011230237744654759 1 +beta-Hexachlorocyclohexane delta-Hexachlorocyclohexane 0.08308928507870389 26 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane delta-Hexachlorocyclohexane 0.9971817040809485 57 +Lindane delta-Hexachlorocyclohexane 0.9978212858801224 60 +delta-Hexachlorocyclohexane delta-Hexachlorocyclohexane 1.0 64 +epsilon-Hexachlorocyclohexane delta-Hexachlorocyclohexane 0.9910499284084959 59 +Hexachlorobenzene delta-Hexachlorocyclohexane 0.00014409398652398878 1 +2,4'-Dichlorodiphenyldichloroethylene delta-Hexachlorocyclohexane 0.0006502385752357062 1 +2,4'-Dichlorodiphenyldichloroethane delta-Hexachlorocyclohexane 0.17265541573902127 11 +2,4'-Dichlorodiphenyltrichloroethane delta-Hexachlorocyclohexane 0.0005047223134570727 3 +2,4,4'-Trichlorobiphenyl delta-Hexachlorocyclohexane 0.0001291885685307575 1 +2,3,3',4,5,6-Hexachlorobiphenyl delta-Hexachlorocyclohexane 0.00011909867199405673 1 +cis-Prallethrin delta-Hexachlorocyclohexane 0.009642191370475584 6 +trans-Prallethrin delta-Hexachlorocyclohexane 0.029675825233905096 16 +cis-Resmethrin delta-Hexachlorocyclohexane 0.011920421789076282 12 +cis-Tetramethrin delta-Hexachlorocyclohexane 0.013153502505526337 4 +trans-Tetramethrin delta-Hexachlorocyclohexane 0.0064656823897307905 4 +Fenpropathrin delta-Hexachlorocyclohexane 0.042072976375979655 17 +cis-Phenothrin delta-Hexachlorocyclohexane 7.013210321436818e-05 1 +cis-Cyphenothrin delta-Hexachlorocyclohexane 0.027160646316792363 12 +Flucythrinate_isomer2 delta-Hexachlorocyclohexane 0.0014648130505463923 3 +cis-Fenvalerate delta-Hexachlorocyclohexane 0.028123076223524942 4 +trans-Fenvalerate delta-Hexachlorocyclohexane 0.026871810857826157 8 +Deltamethrin delta-Hexachlorocyclohexane 0.005265663111740636 5 +Chlorpyrifos oxon delta-Hexachlorocyclohexane 0.005602693478239058 5 +lambda-Cyhalothrin delta-Hexachlorocyclohexane 0.0010786528627195564 1 +Tefluthrin delta-Hexachlorocyclohexane 0.03949130187180253 4 +Transfluthrin delta-Hexachlorocyclohexane 0.00289795113645829 7 +cis-Permethrin delta-Hexachlorocyclohexane 0.01689428588670604 8 +trans-Permethrin delta-Hexachlorocyclohexane 0.017297312039581698 6 +cis-Allethrin delta-Hexachlorocyclohexane 0.04583431932707315 10 +trans-Allethrin delta-Hexachlorocyclohexane 0.021437034100228073 9 +cis-Cypermethrin_isomer1 delta-Hexachlorocyclohexane 0.010511332503620676 8 +trans-Cypermethrin_isomer1 delta-Hexachlorocyclohexane 0.005674932928447298 4 +cis-Cypermethrin_isomer2 delta-Hexachlorocyclohexane 0.01504241468703219 9 +trans-Cypermethrin_isomer2 delta-Hexachlorocyclohexane 0.01354231565841894 8 +cis-Cyfluthrin_isomer1 delta-Hexachlorocyclohexane 0.008010198275749631 4 +trans-Cyfluthrin_isomer1 delta-Hexachlorocyclohexane 0.00798166968350657 7 +cis-Cyfluthrin_isomer2 delta-Hexachlorocyclohexane 0.004373544502134925 7 +trans-Cyfluthrin_Isomer2 delta-Hexachlorocyclohexane 0.0033256398037457284 5 +Estragole delta-Hexachlorocyclohexane 0.0004496677134430681 1 +Benzyl benzoate delta-Hexachlorocyclohexane 0.0338116792934244 6 +Benzyl cinnamate delta-Hexachlorocyclohexane 0.04509397502635373 11 +Benzyl salicylate delta-Hexachlorocyclohexane 0.0002718787910471686 1 +Camphor delta-Hexachlorocyclohexane 0.005518790058459809 4 +Eucalyptol delta-Hexachlorocyclohexane 0.03365130208426294 5 +Limonene delta-Hexachlorocyclohexane 0.0028867440185146205 2 +Isomethyl-alpha-ionone delta-Hexachlorocyclohexane 0.06056681360967292 7 +delta-Iraldeine delta-Hexachlorocyclohexane 0.06878690741332821 4 +Cashmeran delta-Hexachlorocyclohexane 0.04452492376017398 14 +Celestolide delta-Hexachlorocyclohexane 0.004092658381560529 6 +Phantolide delta-Hexachlorocyclohexane 0.014232952376927972 6 +Propham delta-Hexachlorocyclohexane 0.0033786426194745613 1 +Thiobencarb delta-Hexachlorocyclohexane 0.03876063615095414 9 +Linuron delta-Hexachlorocyclohexane 0.02015581955149134 17 +Metobromuron delta-Hexachlorocyclohexane 0.018953564227267378 8 +Monolinuron delta-Hexachlorocyclohexane 0.0184746461219171 8 +Pirimicarb delta-Hexachlorocyclohexane 0.0302782984374705 4 +Benalaxyl delta-Hexachlorocyclohexane 0.006018216655174427 8 +Benzoximate delta-Hexachlorocyclohexane 0.0059650474902470775 6 +Boscalid delta-Hexachlorocyclohexane 0.0005790789108366001 3 +Butafenacil delta-Hexachlorocyclohexane 0.0031259640778275276 2 +Myclobutanil delta-Hexachlorocyclohexane 0.04995275427513287 23 +Oxadixyl delta-Hexachlorocyclohexane 0.05632093059761968 16 +Picoxystrobin delta-Hexachlorocyclohexane 0.07163638359673621 5 +Piperonyl butoxide delta-Hexachlorocyclohexane 0.0023963246817632323 2 +Terbumeton delta-Hexachlorocyclohexane 0.024726786572897473 11 +Rotenone delta-Hexachlorocyclohexane 0.0007225387129842059 2 +Enilconazole delta-Hexachlorocyclohexane 0.03808400418712284 15 +Acibenzolar-S-methyl delta-Hexachlorocyclohexane 0.007996645046101985 3 +Bupirimate delta-Hexachlorocyclohexane 0.05057107452676657 15 +Buprofezin delta-Hexachlorocyclohexane 0.03787430822224006 13 +Carboxin delta-Hexachlorocyclohexane 0.005895091833996928 4 +Ethofumesate delta-Hexachlorocyclohexane 0.033012143587009386 18 +Fenamidone delta-Hexachlorocyclohexane 0.005641055153174164 7 +Perylene epsilon-Hexachlorocyclohexane 0.0006026403861762904 1 +Phenanthrene epsilon-Hexachlorocyclohexane 0.00020276587932742637 1 +Anthracene epsilon-Hexachlorocyclohexane 0.00023843826663261583 1 +Fluoranthene epsilon-Hexachlorocyclohexane 0.0016823921490138401 1 +Pyrene epsilon-Hexachlorocyclohexane 0.001995153122797419 1 +para-Terphenyl epsilon-Hexachlorocyclohexane 0.0013656762406593977 1 +Benzo[b]naphtho[2,1-d]thiophene epsilon-Hexachlorocyclohexane 0.0009363608521291759 1 +2,3-Benzofluorene epsilon-Hexachlorocyclohexane 0.0022205673964917788 2 +Benzofluoranthene epsilon-Hexachlorocyclohexane 0.00160543150015323 1 +Benzo(k)fluoranthene epsilon-Hexachlorocyclohexane 0.0009142125494254015 1 +Indeno[1,2,3-cd]pyrene epsilon-Hexachlorocyclohexane 0.006860756171207791 3 +Dibenzanthracene epsilon-Hexachlorocyclohexane 0.007296158910894975 4 +Benzophenone epsilon-Hexachlorocyclohexane 0.0034189279584077264 3 +4-Methylbenzophenone epsilon-Hexachlorocyclohexane 0.013227342204109482 5 +1-Methylphenanthrene epsilon-Hexachlorocyclohexane 0.005478829742613136 2 +Triclosan epsilon-Hexachlorocyclohexane 0.014946281023738966 7 +Drometrizole epsilon-Hexachlorocyclohexane 0.03840233924294431 8 +Enzacamene epsilon-Hexachlorocyclohexane 0.15723815020604295 31 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol epsilon-Hexachlorocyclohexane 0.001610382046682829 2 +Octrizole epsilon-Hexachlorocyclohexane 0.0028334956869944337 1 +1,2,7,9-Tetrachlorodibenzofuran epsilon-Hexachlorocyclohexane 0.001132424573180634 1 +beta-Hexachlorocyclohexane epsilon-Hexachlorocyclohexane 0.08388843310036266 25 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane epsilon-Hexachlorocyclohexane 0.9961693107217389 60 +Lindane epsilon-Hexachlorocyclohexane 0.9951342521678775 62 +delta-Hexachlorocyclohexane epsilon-Hexachlorocyclohexane 0.9910499284084959 59 +epsilon-Hexachlorocyclohexane epsilon-Hexachlorocyclohexane 1.0 66 +2,4'-Dichlorodiphenyldichloroethylene epsilon-Hexachlorocyclohexane 0.0009591076845570946 2 +2,4'-Dichlorodiphenyldichloroethane epsilon-Hexachlorocyclohexane 0.1428399036638838 9 +2,4'-Dichlorodiphenyltrichloroethane epsilon-Hexachlorocyclohexane 0.00044989829071190334 2 +2,2',3,4,4',5'-Hexachlorobiphenyl epsilon-Hexachlorocyclohexane 0.0001839466159806071 1 +2,2',4,4',5,5'-Hexachlorobiphenyl epsilon-Hexachlorocyclohexane 0.00017714672209434532 2 +2,3,3',4',5',6-Hexachlorobiphenyl epsilon-Hexachlorocyclohexane 0.00021713666412808127 1 +cis-Prallethrin epsilon-Hexachlorocyclohexane 0.011246176970869824 6 +trans-Prallethrin epsilon-Hexachlorocyclohexane 0.04291197786423618 17 +cis-Resmethrin epsilon-Hexachlorocyclohexane 0.009849655538273909 11 +trans-Resmethrin epsilon-Hexachlorocyclohexane 0.0013806677295396437 3 +cis-Tetramethrin epsilon-Hexachlorocyclohexane 0.013578946980787886 4 +trans-Tetramethrin epsilon-Hexachlorocyclohexane 0.00754684892670206 4 +Bifenthrin epsilon-Hexachlorocyclohexane 0.005989764735861975 3 +Fenpropathrin epsilon-Hexachlorocyclohexane 0.03608836563790184 15 +cis-Phenothrin epsilon-Hexachlorocyclohexane 0.0009770064915531245 3 +trans-Phenothrin epsilon-Hexachlorocyclohexane 0.0009998702190284823 2 +cis-Cyphenothrin epsilon-Hexachlorocyclohexane 0.024419505231028482 11 +Flucythrinate_isomer2 epsilon-Hexachlorocyclohexane 0.0013465264138105293 3 +cis-Fenvalerate epsilon-Hexachlorocyclohexane 0.02505110663484201 4 +trans-Fenvalerate epsilon-Hexachlorocyclohexane 0.02407078290738126 8 +Deltamethrin epsilon-Hexachlorocyclohexane 0.005120517196930487 5 +Chlorpyrifos oxon epsilon-Hexachlorocyclohexane 0.007118425425344728 4 +lambda-Cyhalothrin epsilon-Hexachlorocyclohexane 0.0013710973922912981 1 +Tefluthrin epsilon-Hexachlorocyclohexane 0.04534968552365445 5 +Transfluthrin epsilon-Hexachlorocyclohexane 0.0019962854779939595 5 +cis-Permethrin epsilon-Hexachlorocyclohexane 0.015805886993887415 7 +trans-Permethrin epsilon-Hexachlorocyclohexane 0.016493292021678232 7 +cis-Allethrin epsilon-Hexachlorocyclohexane 0.04933389088210487 10 +trans-Allethrin epsilon-Hexachlorocyclohexane 0.02112440539362551 12 +cis-Cypermethrin_isomer1 epsilon-Hexachlorocyclohexane 0.011028402632533218 8 +trans-Cypermethrin_isomer1 epsilon-Hexachlorocyclohexane 0.00505926389224862 4 +cis-Cypermethrin_isomer2 epsilon-Hexachlorocyclohexane 0.015344902276630037 7 +trans-Cypermethrin_isomer2 epsilon-Hexachlorocyclohexane 0.01588612438345521 9 +cis-Cyfluthrin_isomer1 epsilon-Hexachlorocyclohexane 0.0072623710782211285 6 +trans-Cyfluthrin_isomer1 epsilon-Hexachlorocyclohexane 0.007749485783142571 10 +cis-Cyfluthrin_isomer2 epsilon-Hexachlorocyclohexane 0.004633806765960897 6 +trans-Cyfluthrin_Isomer2 epsilon-Hexachlorocyclohexane 0.003223025199908355 5 +Estragole epsilon-Hexachlorocyclohexane 0.0004045318020243896 1 +Benzyl benzoate epsilon-Hexachlorocyclohexane 0.04155705405200201 6 +Benzyl cinnamate epsilon-Hexachlorocyclohexane 0.0539905256376643 11 +Benzyl salicylate epsilon-Hexachlorocyclohexane 0.0009338660987187079 1 +Camphor epsilon-Hexachlorocyclohexane 0.004851950351130801 4 +Eucalyptol epsilon-Hexachlorocyclohexane 0.029944751617155718 5 +Limonene epsilon-Hexachlorocyclohexane 0.002296806505824019 2 +Isomethyl-alpha-ionone epsilon-Hexachlorocyclohexane 0.06372264784156287 7 +delta-Iraldeine epsilon-Hexachlorocyclohexane 0.07111635705814925 4 +Cashmeran epsilon-Hexachlorocyclohexane 0.04648766014935115 14 +Celestolide epsilon-Hexachlorocyclohexane 0.004268030760358243 6 +Phantolide epsilon-Hexachlorocyclohexane 0.014803849671912951 6 +Iprovalicarb isomer 2 epsilon-Hexachlorocyclohexane 0.0005612075461178024 2 +Propham epsilon-Hexachlorocyclohexane 0.0022870879504797064 1 +Thiobencarb epsilon-Hexachlorocyclohexane 0.03598940897091405 9 +Linuron epsilon-Hexachlorocyclohexane 0.014748543845768661 15 +Metobromuron epsilon-Hexachlorocyclohexane 0.015991659635976888 9 +Monolinuron epsilon-Hexachlorocyclohexane 0.014602093567624614 8 +Pirimicarb epsilon-Hexachlorocyclohexane 0.03202608005394522 4 +Benalaxyl epsilon-Hexachlorocyclohexane 0.008721344167854087 9 +Benzoximate epsilon-Hexachlorocyclohexane 0.006771664210380946 7 +Boscalid epsilon-Hexachlorocyclohexane 0.006185086567249116 7 +Butafenacil epsilon-Hexachlorocyclohexane 0.0036277227678194065 2 +Myclobutanil epsilon-Hexachlorocyclohexane 0.0543201889492157 23 +Oxadixyl epsilon-Hexachlorocyclohexane 0.055543657890425334 17 +Picoxystrobin epsilon-Hexachlorocyclohexane 0.05190360574749115 6 +Piperonyl butoxide epsilon-Hexachlorocyclohexane 0.0022880899452876347 2 +Terbumeton epsilon-Hexachlorocyclohexane 0.025864679515413186 11 +Rotenone epsilon-Hexachlorocyclohexane 0.0006212593913236758 2 +Enilconazole epsilon-Hexachlorocyclohexane 0.043466552620225786 13 +Acibenzolar-S-methyl epsilon-Hexachlorocyclohexane 0.009593287369012753 3 +Bupirimate epsilon-Hexachlorocyclohexane 0.06250999344549128 14 +Buprofezin epsilon-Hexachlorocyclohexane 0.0384063377464426 13 +Carboxin epsilon-Hexachlorocyclohexane 0.005468895487496987 4 +Ethofumesate epsilon-Hexachlorocyclohexane 0.02779875521831152 15 +Fenamidone epsilon-Hexachlorocyclohexane 0.0059533976604853696 8 +Perylene Pentachlorobenzene 0.019757127107049986 2 +Phenanthrene Pentachlorobenzene 0.02157551324501777 2 +Anthracene Pentachlorobenzene 0.022284451410117118 3 +Acenaphthene Pentachlorobenzene 0.04403807117690641 2 +Fluoranthene Pentachlorobenzene 0.03412494264501908 2 +Pyrene Pentachlorobenzene 0.03548490028419529 2 +para-Terphenyl Pentachlorobenzene 0.056297047061147326 3 +Benzo[b]naphtho[2,1-d]thiophene Pentachlorobenzene 0.10056659862604163 7 +2,3-Benzofluorene Pentachlorobenzene 0.07780306541284752 4 +Benzofluoranthene Pentachlorobenzene 0.01686419330641668 2 +Benzo(k)fluoranthene Pentachlorobenzene 0.01943588425154578 2 +Indeno[1,2,3-cd]pyrene Pentachlorobenzene 0.020326556702641753 2 +Dibenzanthracene Pentachlorobenzene 0.020097420484594546 2 +Benzophenone Pentachlorobenzene 0.018780430867357808 3 +4-Methylbenzophenone Pentachlorobenzene 0.010904134015798189 4 +2,4,6-Tribromophenol Pentachlorobenzene 0.11313608767565092 6 +2,6-Dichloro-4-nitroaniline Pentachlorobenzene 0.022020249702455436 10 +1-Methylphenanthrene Pentachlorobenzene 0.1153605290875779 4 +Triclosan Pentachlorobenzene 0.38170638756638264 18 +Drometrizole Pentachlorobenzene 0.09942697260104597 4 +Enzacamene Pentachlorobenzene 0.025183608577693896 6 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Pentachlorobenzene 0.0002981108778163548 1 +1,2,7,9-Tetrachlorodibenzofuran Pentachlorobenzene 0.0392397098161905 8 +2,2',3,4,5,5',6-Heptachlorobiphenyl Pentachlorobenzene 0.5800477218335152 19 +2,4,6-Trichlorobiphenyl Pentachlorobenzene 0.4485238889739999 16 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Pentachlorobenzene 0.3173068428752222 20 +Mirex Pentachlorobenzene 0.0011761564020718648 2 +Pentachlorobenzene Pentachlorobenzene 1.0 43 +Hexachlorobenzene Pentachlorobenzene 0.7746979294081927 22 +2,4'-Dichlorodiphenyldichloroethylene Pentachlorobenzene 0.4808106374197776 21 +2,4'-Dichlorodiphenyldichloroethane Pentachlorobenzene 0.005513950134198274 3 +2,4'-Dichlorodiphenyltrichloroethane Pentachlorobenzene 0.018149297525326114 6 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Pentachlorobenzene 0.1573248903130227 8 +2,4,4'-Trichlorobiphenyl Pentachlorobenzene 0.4135557659104127 13 +2,2',4,5,5'-Pentachlorobiphenyl Pentachlorobenzene 0.6045297286136223 22 +2,3',4,4',5-Pentachlorobiphenyl Pentachlorobenzene 0.49731319857259565 18 +2,2',3,4,4',5'-Hexachlorobiphenyl Pentachlorobenzene 0.5767348799698256 24 +2,2',4,4',5,5'-Hexachlorobiphenyl Pentachlorobenzene 0.040558226875602135 10 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Pentachlorobenzene 0.5608913901302097 21 +2,2',5,5'-Tetrachlorobiphenyl Pentachlorobenzene 0.6146755333423075 20 +2,3',4,6-Tetrachlorobiphenyl Pentachlorobenzene 0.51426599849222 20 +2,3',5',6-Tetrachlorobiphenyl Pentachlorobenzene 0.5376356579035267 18 +2,2',3,4',5-Pentachlorobiphenyl Pentachlorobenzene 0.6384950651753929 22 +2,3,3',4,5-Pentachlorobiphenyl Pentachlorobenzene 0.5084159444985893 18 +3,3',4,5,5'-Pentachlorobiphenyl Pentachlorobenzene 0.4953621970562452 17 +2,3',4,4',5',6-Hexachlorobiphenyl Pentachlorobenzene 0.5263945292137611 24 +2,3,3',4,5,6-Hexachlorobiphenyl Pentachlorobenzene 0.524466648524202 23 +2,3,3',4',5',6-Hexachlorobiphenyl Pentachlorobenzene 0.5184362655469649 25 +2,3,3',4',5,6-Hexachlorobiphenyl Pentachlorobenzene 0.4626492585964486 15 +2,3,3',4',5,5',6-Heptachlorobiphenyl Pentachlorobenzene 0.483199417089809 21 +cis-Prallethrin Pentachlorobenzene 0.00780077704428849 6 +trans-Prallethrin Pentachlorobenzene 0.003669133510119026 2 +trans-Resmethrin Pentachlorobenzene 0.0007251568919160561 1 +cis-Phenothrin Pentachlorobenzene 0.006907170340873178 3 +trans-Phenothrin Pentachlorobenzene 0.005835403842856946 2 +Chlorpyrifos oxon Pentachlorobenzene 0.05604732320175966 9 +Transfluthrin Pentachlorobenzene 0.012769330657808985 3 +cis-Allethrin Pentachlorobenzene 0.00601974575241569 4 +trans-Allethrin Pentachlorobenzene 0.0011193064023982656 1 +trans-Cypermethrin_isomer1 Pentachlorobenzene 0.002527554069235028 1 +trans-Cypermethrin_isomer2 Pentachlorobenzene 0.0016511464096730436 1 +trans-Cyfluthrin_Isomer2 Pentachlorobenzene 0.002404315502196167 1 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Pentachlorobenzene 0.08041278670337282 13 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Pentachlorobenzene 0.07110336505491692 14 +Estragole Pentachlorobenzene 0.22492191585198343 6 +Benzyl cinnamate Pentachlorobenzene 0.0017896406744342629 1 +Camphor Pentachlorobenzene 0.005570245395978594 1 +Eucalyptol Pentachlorobenzene 0.030788053316574332 2 +Limonene Pentachlorobenzene 0.024295477027958496 3 +delta-Iraldeine Pentachlorobenzene 0.005114756248684424 2 +Safrole Pentachlorobenzene 0.1275818122909468 6 +Cashmeran Pentachlorobenzene 0.05419275341235388 4 +Phantolide Pentachlorobenzene 0.002365468119727195 1 +Iprovalicarb isomer 2 Pentachlorobenzene 0.0020982126515290255 2 +Propoxur Pentachlorobenzene 0.0005085189687026225 1 +Thiobencarb Pentachlorobenzene 0.02754939735832128 3 +Isoprocarb Pentachlorobenzene 0.053403545846292914 4 +Linuron Pentachlorobenzene 0.06398630297857756 12 +Metobromuron Pentachlorobenzene 0.004663929852637134 5 +Monolinuron Pentachlorobenzene 0.02707131584421272 7 +Pirimicarb Pentachlorobenzene 0.016149668647465084 1 +Benalaxyl Pentachlorobenzene 0.0014501108432495634 1 +Boscalid Pentachlorobenzene 0.052069171538724396 5 +Myclobutanil Pentachlorobenzene 0.009825012524736167 3 +Oxadixyl Pentachlorobenzene 0.0005653669280898165 1 +Picoxystrobin Pentachlorobenzene 0.028287226677084252 2 +Terbumeton Pentachlorobenzene 0.0025235419766635706 2 +Rotenone Pentachlorobenzene 0.0007256544478019893 1 +Enilconazole Pentachlorobenzene 0.009586728923266185 4 +Bupirimate Pentachlorobenzene 0.03725963560659005 4 +Carboxin Pentachlorobenzene 0.0011964134521663269 1 +Ethofumesate Pentachlorobenzene 0.043250559493766515 5 +Fenamidone Pentachlorobenzene 0.0012026254671697182 1 +Perylene Hexachlorobenzene 0.0022473490727107207 1 +Phenanthrene Hexachlorobenzene 0.0015291935133674253 1 +Anthracene Hexachlorobenzene 0.0052347864331388945 2 +Acenaphthene Hexachlorobenzene 0.0024073098923437994 1 +Fluoranthene Hexachlorobenzene 0.0031399745638010556 1 +Pyrene Hexachlorobenzene 0.0031061445952257024 1 +para-Terphenyl Hexachlorobenzene 0.012034734725633477 2 +Benzo[b]naphtho[2,1-d]thiophene Hexachlorobenzene 0.07431296444338843 4 +2,3-Benzofluorene Hexachlorobenzene 0.01126907594068732 3 +Benzofluoranthene Hexachlorobenzene 0.008149300315682029 2 +Benzo(k)fluoranthene Hexachlorobenzene 0.002288468727529997 1 +Indeno[1,2,3-cd]pyrene Hexachlorobenzene 0.0019980137938721706 1 +Dibenzanthracene Hexachlorobenzene 0.002619660038754836 1 +Benzophenone Hexachlorobenzene 0.008250955576025827 2 +4-Methylbenzophenone Hexachlorobenzene 0.018020755655145146 3 +2,4,6-Tribromophenol Hexachlorobenzene 0.09917137953174263 6 +2,6-Dichloro-4-nitroaniline Hexachlorobenzene 0.006174753827283636 6 +1-Methylphenanthrene Hexachlorobenzene 0.018908393296703227 3 +Triclosan Hexachlorobenzene 0.4059406377086149 16 +Drometrizole Hexachlorobenzene 0.057369479266195234 2 +Enzacamene Hexachlorobenzene 0.029089269741988853 4 +1,2,7,9-Tetrachlorodibenzofuran Hexachlorobenzene 0.03913678669493343 6 +2,2',3,4,5,5',6-Heptachlorobiphenyl Hexachlorobenzene 0.8043472277204046 24 +2,4,6-Trichlorobiphenyl Hexachlorobenzene 0.4333120958717188 10 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Hexachlorobenzene 0.43500074349288875 25 +Mirex Hexachlorobenzene 0.001475686067348386 2 +delta-Hexachlorocyclohexane Hexachlorobenzene 0.00014409398652398878 1 +Pentachlorobenzene Hexachlorobenzene 0.7746979294081927 22 +Hexachlorobenzene Hexachlorobenzene 1.0 40 +2,4'-Dichlorodiphenyldichloroethylene Hexachlorobenzene 0.5359050215970828 16 +2,4'-Dichlorodiphenyltrichloroethane Hexachlorobenzene 0.0008786425847990447 3 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Hexachlorobenzene 0.1717588832937719 7 +2,4,4'-Trichlorobiphenyl Hexachlorobenzene 0.38854544818866094 8 +2,2',4,5,5'-Pentachlorobiphenyl Hexachlorobenzene 0.7405650443491631 21 +2,3',4,4',5-Pentachlorobiphenyl Hexachlorobenzene 0.5719763107844674 15 +2,2',3,4,4',5'-Hexachlorobiphenyl Hexachlorobenzene 0.7327263271794349 25 +2,2',4,4',5,5'-Hexachlorobiphenyl Hexachlorobenzene 0.01661349773248836 15 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Hexachlorobenzene 0.7467419102049166 24 +2,2',5,5'-Tetrachlorobiphenyl Hexachlorobenzene 0.7123672325231798 15 +2,3',4,6-Tetrachlorobiphenyl Hexachlorobenzene 0.5584717533887184 14 +2,3',5',6-Tetrachlorobiphenyl Hexachlorobenzene 0.6022556710271049 14 +2,2',3,4',5-Pentachlorobiphenyl Hexachlorobenzene 0.7794429463442949 21 +2,3,3',4,5-Pentachlorobiphenyl Hexachlorobenzene 0.5915627935556569 15 +3,3',4,5,5'-Pentachlorobiphenyl Hexachlorobenzene 0.5674390267810794 14 +2,3',4,4',5',6-Hexachlorobiphenyl Hexachlorobenzene 0.6591272535439028 25 +2,3,3',4,5,6-Hexachlorobiphenyl Hexachlorobenzene 0.6489210525763874 25 +2,3,3',4',5',6-Hexachlorobiphenyl Hexachlorobenzene 0.6500600972789998 25 +2,3,3',4',5,6-Hexachlorobiphenyl Hexachlorobenzene 0.6053155144479013 17 +2,3,3',4',5,5',6-Heptachlorobiphenyl Hexachlorobenzene 0.6519228124591175 24 +cis-Prallethrin Hexachlorobenzene 0.007220839546199984 5 +trans-Prallethrin Hexachlorobenzene 0.05627206815291577 4 +trans-Resmethrin Hexachlorobenzene 0.0047168027292639235 5 +cis-Tetramethrin Hexachlorobenzene 0.006584794788076274 3 +trans-Tetramethrin Hexachlorobenzene 0.006424350085433042 1 +Bifenthrin Hexachlorobenzene 0.03831010946619976 2 +cis-Phenothrin Hexachlorobenzene 0.04401738505425326 6 +trans-Phenothrin Hexachlorobenzene 0.03858275610941801 5 +Chlorpyrifos oxon Hexachlorobenzene 0.12830417634702623 11 +Transfluthrin Hexachlorobenzene 0.0048509542848665065 2 +cis-Allethrin Hexachlorobenzene 0.04072531757872615 10 +trans-Allethrin Hexachlorobenzene 0.002135771711138655 3 +trans-Cypermethrin_isomer1 Hexachlorobenzene 0.002549745378345973 1 +trans-Cypermethrin_isomer2 Hexachlorobenzene 0.00020052478888964197 1 +cis-Cyfluthrin_isomer1 Hexachlorobenzene 0.0004709107475091876 1 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Hexachlorobenzene 0.07609619232569965 9 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Hexachlorobenzene 0.03767910784656636 11 +Estragole Hexachlorobenzene 0.2816264496832031 4 +Benzyl cinnamate Hexachlorobenzene 0.0019381248885214453 1 +Eucalyptol Hexachlorobenzene 0.050171902804727914 2 +Limonene Hexachlorobenzene 0.04408374865328258 3 +delta-Iraldeine Hexachlorobenzene 0.011414889562135318 2 +Safrole Hexachlorobenzene 0.1831302267668988 4 +Cashmeran Hexachlorobenzene 0.075057297331641 4 +Phantolide Hexachlorobenzene 0.004131401501585832 1 +Iprovalicarb isomer 2 Hexachlorobenzene 0.036643728075818886 4 +Propoxur Hexachlorobenzene 0.0012735178566126947 1 +Pyraclostrobin Hexachlorobenzene 0.0003225690976420435 1 +Thiobencarb Hexachlorobenzene 0.03781781576863265 3 +Isoprocarb Hexachlorobenzene 0.011001037474665212 2 +Linuron Hexachlorobenzene 0.034811348479296685 12 +Metobromuron Hexachlorobenzene 0.007090789483853524 6 +Monolinuron Hexachlorobenzene 0.014051083593867732 3 +Benalaxyl Hexachlorobenzene 0.0009105051601250171 1 +Boscalid Hexachlorobenzene 0.07558367956100656 7 +Myclobutanil Hexachlorobenzene 0.0024229756631842427 1 +Picoxystrobin Hexachlorobenzene 0.030102898925255923 2 +Terbumeton Hexachlorobenzene 0.0035599437730328264 2 +Rotenone Hexachlorobenzene 0.0009683018366295808 2 +Enilconazole Hexachlorobenzene 0.005784936034075776 1 +Fenamidone Hexachlorobenzene 0.00481561807356803 1 +Benzo[b]naphtho[2,1-d]thiophene 2,4'-Dichlorodiphenyldichloroethylene 0.04544282890755263 5 +Benzophenone 2,4'-Dichlorodiphenyldichloroethylene 0.00014746487459311007 1 +4-Methylbenzophenone 2,4'-Dichlorodiphenyldichloroethylene 0.0005913200955358729 1 +2,4,6-Tribromophenol 2,4'-Dichlorodiphenyldichloroethylene 0.02104454279757568 7 +2,6-Dichloro-4-nitroaniline 2,4'-Dichlorodiphenyldichloroethylene 0.003990511136093737 5 +Triclosan 2,4'-Dichlorodiphenyldichloroethylene 0.66509105228917 20 +Drometrizole 2,4'-Dichlorodiphenyldichloroethylene 0.07084936314917084 2 +Enzacamene 2,4'-Dichlorodiphenyldichloroethylene 0.005466879411748298 3 +1,2,7,9-Tetrachlorodibenzofuran 2,4'-Dichlorodiphenyldichloroethylene 0.043364627935044205 10 +2,2',3,4,5,5',6-Heptachlorobiphenyl 2,4'-Dichlorodiphenyldichloroethylene 0.6760069588425375 21 +2,4,6-Trichlorobiphenyl 2,4'-Dichlorodiphenyldichloroethylene 0.896975605424052 14 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl 2,4'-Dichlorodiphenyldichloroethylene 0.4458732434665633 17 +Mirex 2,4'-Dichlorodiphenyldichloroethylene 0.01329918467947194 3 +beta-Hexachlorocyclohexane 2,4'-Dichlorodiphenyldichloroethylene 0.0010098228177170816 3 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane 2,4'-Dichlorodiphenyldichloroethylene 0.0006601225077538208 1 +Lindane 2,4'-Dichlorodiphenyldichloroethylene 0.0008089673399791542 1 +delta-Hexachlorocyclohexane 2,4'-Dichlorodiphenyldichloroethylene 0.0006502385752357062 1 +epsilon-Hexachlorocyclohexane 2,4'-Dichlorodiphenyldichloroethylene 0.0009591076845570946 2 +Pentachlorobenzene 2,4'-Dichlorodiphenyldichloroethylene 0.4808106374197776 21 +Hexachlorobenzene 2,4'-Dichlorodiphenyldichloroethylene 0.5359050215970828 16 +2,4'-Dichlorodiphenyldichloroethylene 2,4'-Dichlorodiphenyldichloroethylene 1.0 46 +2,4'-Dichlorodiphenyldichloroethane 2,4'-Dichlorodiphenyldichloroethylene 0.00013860794913674016 1 +2,4'-Dichlorodiphenyltrichloroethane 2,4'-Dichlorodiphenyldichloroethylene 0.0023503611242680317 3 +1,2,7,9-Tetrachlorodibenzo-p-dioxin 2,4'-Dichlorodiphenyldichloroethylene 0.017351070241431784 7 +2,4,4'-Trichlorobiphenyl 2,4'-Dichlorodiphenyldichloroethylene 0.8963096270912201 13 +2,2',4,5,5'-Pentachlorobiphenyl 2,4'-Dichlorodiphenyldichloroethylene 0.9070883207606866 22 +2,3',4,4',5-Pentachlorobiphenyl 2,4'-Dichlorodiphenyldichloroethylene 0.9414108399469251 19 +2,2',3,4,4',5'-Hexachlorobiphenyl 2,4'-Dichlorodiphenyldichloroethylene 0.8601258735913946 22 +2,2',4,4',5,5'-Hexachlorobiphenyl 2,4'-Dichlorodiphenyldichloroethylene 0.003293607520865014 9 +2,2',3,4,4',5,5'-Heptachlorobiphenyl 2,4'-Dichlorodiphenyldichloroethylene 0.7641798373838772 21 +2,2',5,5'-Tetrachlorobiphenyl 2,4'-Dichlorodiphenyldichloroethylene 0.9037640688926135 28 +2,3',4,6-Tetrachlorobiphenyl 2,4'-Dichlorodiphenyldichloroethylene 0.9623411842033343 27 +2,3',5',6-Tetrachlorobiphenyl 2,4'-Dichlorodiphenyldichloroethylene 0.974893212632008 25 +2,2',3,4',5-Pentachlorobiphenyl 2,4'-Dichlorodiphenyldichloroethylene 0.8774108036446048 23 +2,3,3',4,5-Pentachlorobiphenyl 2,4'-Dichlorodiphenyldichloroethylene 0.9403129523510086 20 +3,3',4,5,5'-Pentachlorobiphenyl 2,4'-Dichlorodiphenyldichloroethylene 0.9324540882831643 18 +2,3',4,4',5',6-Hexachlorobiphenyl 2,4'-Dichlorodiphenyldichloroethylene 0.8563910827059005 20 +2,3,3',4,5,6-Hexachlorobiphenyl 2,4'-Dichlorodiphenyldichloroethylene 0.8654978713556449 25 +2,3,3',4',5',6-Hexachlorobiphenyl 2,4'-Dichlorodiphenyldichloroethylene 0.8526725422594769 23 +2,3,3',4',5,6-Hexachlorobiphenyl 2,4'-Dichlorodiphenyldichloroethylene 0.8672970362375451 15 +2,3,3',4',5,5',6-Heptachlorobiphenyl 2,4'-Dichlorodiphenyldichloroethylene 0.7534967783900383 23 +cis-Prallethrin 2,4'-Dichlorodiphenyldichloroethylene 0.012916642339510748 13 +trans-Prallethrin 2,4'-Dichlorodiphenyldichloroethylene 0.024999412115518895 12 +trans-Resmethrin 2,4'-Dichlorodiphenyldichloroethylene 0.0033197873370314646 7 +cis-Tetramethrin 2,4'-Dichlorodiphenyldichloroethylene 0.0023598381607388245 4 +trans-Tetramethrin 2,4'-Dichlorodiphenyldichloroethylene 0.0018110715447547208 3 +Bifenthrin 2,4'-Dichlorodiphenyldichloroethylene 0.0013700479642903397 2 +cis-Phenothrin 2,4'-Dichlorodiphenyldichloroethylene 0.006948026595124666 11 +trans-Phenothrin 2,4'-Dichlorodiphenyldichloroethylene 0.006627754459994052 11 +Deltamethrin 2,4'-Dichlorodiphenyldichloroethylene 0.00034112016503242727 1 +Chlorpyrifos oxon 2,4'-Dichlorodiphenyldichloroethylene 0.05808919510694962 14 +Transfluthrin 2,4'-Dichlorodiphenyldichloroethylene 0.030450027928873028 6 +cis-Permethrin 2,4'-Dichlorodiphenyldichloroethylene 0.01610112605493746 6 +trans-Permethrin 2,4'-Dichlorodiphenyldichloroethylene 0.016245052299085662 6 +cis-Allethrin 2,4'-Dichlorodiphenyldichloroethylene 0.014318785831794864 10 +trans-Allethrin 2,4'-Dichlorodiphenyldichloroethylene 0.011444069620016692 10 +cis-Cypermethrin_isomer1 2,4'-Dichlorodiphenyldichloroethylene 0.003653886279145451 5 +trans-Cypermethrin_isomer1 2,4'-Dichlorodiphenyldichloroethylene 0.0056932471577688035 7 +cis-Cypermethrin_isomer2 2,4'-Dichlorodiphenyldichloroethylene 0.0037187709336517698 6 +trans-Cypermethrin_isomer2 2,4'-Dichlorodiphenyldichloroethylene 0.005969850919031922 6 +cis-Cyfluthrin_isomer1 2,4'-Dichlorodiphenyldichloroethylene 0.004240278316967024 6 +trans-Cyfluthrin_isomer1 2,4'-Dichlorodiphenyldichloroethylene 0.0043982006299785655 6 +cis-Cyfluthrin_isomer2 2,4'-Dichlorodiphenyldichloroethylene 0.0016712480763170464 2 +trans-Cyfluthrin_Isomer2 2,4'-Dichlorodiphenyldichloroethylene 0.0011562642251994628 4 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 2,4'-Dichlorodiphenyldichloroethylene 0.03339073064906708 13 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 2,4'-Dichlorodiphenyldichloroethylene 0.030245184309627166 9 +Estragole 2,4'-Dichlorodiphenyldichloroethylene 0.016550847055602343 2 +Benzyl cinnamate 2,4'-Dichlorodiphenyldichloroethylene 0.0007410506314901752 2 +Camphor 2,4'-Dichlorodiphenyldichloroethylene 0.004079468825978652 1 +Eucalyptol 2,4'-Dichlorodiphenyldichloroethylene 0.002372155333658704 1 +Limonene 2,4'-Dichlorodiphenyldichloroethylene 0.0014495683401846615 2 +Safrole 2,4'-Dichlorodiphenyldichloroethylene 0.0183309625495068 4 +Cashmeran 2,4'-Dichlorodiphenyldichloroethylene 0.005188309243823991 2 +Phantolide 2,4'-Dichlorodiphenyldichloroethylene 0.00015289715681271175 1 +Iprovalicarb isomer 2 2,4'-Dichlorodiphenyldichloroethylene 0.01107163288836354 9 +Thiobencarb 2,4'-Dichlorodiphenyldichloroethylene 0.002662543027776359 2 +Isoprocarb 2,4'-Dichlorodiphenyldichloroethylene 0.04371569947390398 4 +Linuron 2,4'-Dichlorodiphenyldichloroethylene 0.011511876548123483 13 +Metobromuron 2,4'-Dichlorodiphenyldichloroethylene 0.010140520675356382 5 +Monolinuron 2,4'-Dichlorodiphenyldichloroethylene 0.014820274764330567 2 +Pirimicarb 2,4'-Dichlorodiphenyldichloroethylene 0.0013548840078011967 1 +Benalaxyl 2,4'-Dichlorodiphenyldichloroethylene 0.0010467369179248426 1 +Benzoximate 2,4'-Dichlorodiphenyldichloroethylene 0.0160368083876215 9 +Boscalid 2,4'-Dichlorodiphenyldichloroethylene 0.009529471522585408 8 +Myclobutanil 2,4'-Dichlorodiphenyldichloroethylene 0.008014205537949615 5 +Oxadixyl 2,4'-Dichlorodiphenyldichloroethylene 0.009846232885556087 2 +Picoxystrobin 2,4'-Dichlorodiphenyldichloroethylene 0.005573521868421809 3 +Terbumeton 2,4'-Dichlorodiphenyldichloroethylene 0.00011414294547612265 1 +Enilconazole 2,4'-Dichlorodiphenyldichloroethylene 0.002401667914862534 6 +Bupirimate 2,4'-Dichlorodiphenyldichloroethylene 0.0008406629501247175 2 +Buprofezin 2,4'-Dichlorodiphenyldichloroethylene 5.08439531198571e-05 1 +Carboxin 2,4'-Dichlorodiphenyldichloroethylene 9.72027230594894e-05 1 +Ethofumesate 2,4'-Dichlorodiphenyldichloroethylene 0.003095616709458623 5 +Fenamidone 2,4'-Dichlorodiphenyldichloroethylene 0.0008733064074341988 3 +Perylene 2,4'-Dichlorodiphenyldichloroethane 0.013157945063149563 2 +Phenanthrene 2,4'-Dichlorodiphenyldichloroethane 0.042599118853282325 3 +Anthracene 2,4'-Dichlorodiphenyldichloroethane 0.06033636526714329 4 +Acenaphthene 2,4'-Dichlorodiphenyldichloroethane 0.0048968846247332215 1 +Fluoranthene 2,4'-Dichlorodiphenyldichloroethane 0.06405821191514825 4 +Pyrene 2,4'-Dichlorodiphenyldichloroethane 0.07662634472754237 3 +para-Terphenyl 2,4'-Dichlorodiphenyldichloroethane 0.020016475451650268 2 +Benzo[b]naphtho[2,1-d]thiophene 2,4'-Dichlorodiphenyldichloroethane 0.007544930216943077 1 +2,3-Benzofluorene 2,4'-Dichlorodiphenyldichloroethane 0.0007845925912899859 2 +Benzofluoranthene 2,4'-Dichlorodiphenyldichloroethane 0.0097269646850359 1 +Benzo(k)fluoranthene 2,4'-Dichlorodiphenyldichloroethane 0.012237653216959892 2 +Indeno[1,2,3-cd]pyrene 2,4'-Dichlorodiphenyldichloroethane 0.01893436400084559 3 +Dibenzanthracene 2,4'-Dichlorodiphenyldichloroethane 0.0115434732502578 3 +Dicofol 2,4'-Dichlorodiphenyldichloroethane 0.002012737429080792 1 +Benzophenone 2,4'-Dichlorodiphenyldichloroethane 0.004103717379576695 2 +4-Methylbenzophenone 2,4'-Dichlorodiphenyldichloroethane 0.00986772390505048 4 +2,4,6-Tribromophenol 2,4'-Dichlorodiphenyldichloroethane 0.0020568688649621625 1 +2,6-Dichloro-4-nitroaniline 2,4'-Dichlorodiphenyldichloroethane 0.019152869609908835 3 +1-Methylphenanthrene 2,4'-Dichlorodiphenyldichloroethane 0.0029878989261543937 2 +Triclosan 2,4'-Dichlorodiphenyldichloroethane 0.02296479361400601 9 +Drometrizole 2,4'-Dichlorodiphenyldichloroethane 0.00039364465444558487 1 +Enzacamene 2,4'-Dichlorodiphenyldichloroethane 0.06986983777559728 18 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 2,4'-Dichlorodiphenyldichloroethane 0.002232695944708923 4 +Octrizole 2,4'-Dichlorodiphenyldichloroethane 0.002791860327135625 1 +1,2,7,9-Tetrachlorodibenzofuran 2,4'-Dichlorodiphenyldichloroethane 0.042969916213793716 7 +2,2',3,4,5,5',6-Heptachlorobiphenyl 2,4'-Dichlorodiphenyldichloroethane 0.00014459470330678673 1 +2,4,6-Trichlorobiphenyl 2,4'-Dichlorodiphenyldichloroethane 0.0005088158165598561 2 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl 2,4'-Dichlorodiphenyldichloroethane 0.000687481016999059 2 +beta-Hexachlorocyclohexane 2,4'-Dichlorodiphenyldichloroethane 0.04713817328898086 17 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane 2,4'-Dichlorodiphenyldichloroethane 0.15875228343558762 10 +Lindane 2,4'-Dichlorodiphenyldichloroethane 0.16057218817880758 10 +delta-Hexachlorocyclohexane 2,4'-Dichlorodiphenyldichloroethane 0.17265541573902127 11 +epsilon-Hexachlorocyclohexane 2,4'-Dichlorodiphenyldichloroethane 0.1428399036638838 9 +Pentachlorobenzene 2,4'-Dichlorodiphenyldichloroethane 0.005513950134198274 3 +2,4'-Dichlorodiphenyldichloroethylene 2,4'-Dichlorodiphenyldichloroethane 0.00013860794913674016 1 +2,4'-Dichlorodiphenyldichloroethane 2,4'-Dichlorodiphenyldichloroethane 1.0 45 +2,4'-Dichlorodiphenyltrichloroethane 2,4'-Dichlorodiphenyldichloroethane 0.011950101598140066 10 +1,2,7,9-Tetrachlorodibenzo-p-dioxin 2,4'-Dichlorodiphenyldichloroethane 0.05477313463798118 8 +2,4,4'-Trichlorobiphenyl 2,4'-Dichlorodiphenyldichloroethane 0.0005341774291297368 2 +2,2',4,5,5'-Pentachlorobiphenyl 2,4'-Dichlorodiphenyldichloroethane 0.00014744536142268188 1 +2,2',4,4',5,5'-Hexachlorobiphenyl 2,4'-Dichlorodiphenyldichloroethane 0.004503355103238155 3 +2,2',3,4,4',5,5'-Heptachlorobiphenyl 2,4'-Dichlorodiphenyldichloroethane 9.151970464457896e-05 1 +2,2',5,5'-Tetrachlorobiphenyl 2,4'-Dichlorodiphenyldichloroethane 0.00034216183961345364 1 +2,3',4,6-Tetrachlorobiphenyl 2,4'-Dichlorodiphenyldichloroethane 0.00046124924010044755 1 +2,3',5',6-Tetrachlorobiphenyl 2,4'-Dichlorodiphenyldichloroethane 0.00044951070983905345 1 +2,3',4,4',5',6-Hexachlorobiphenyl 2,4'-Dichlorodiphenyldichloroethane 0.00020257715140107105 1 +2,3,3',4',5',6-Hexachlorobiphenyl 2,4'-Dichlorodiphenyldichloroethane 0.00013952962688051348 1 +2,3,3',4',5,5',6-Heptachlorobiphenyl 2,4'-Dichlorodiphenyldichloroethane 0.00024113764043739161 1 +cis-Prallethrin 2,4'-Dichlorodiphenyldichloroethane 0.009228354411234983 4 +trans-Prallethrin 2,4'-Dichlorodiphenyldichloroethane 0.0016401615574403532 7 +cis-Resmethrin 2,4'-Dichlorodiphenyldichloroethane 0.002333408360637325 6 +cis-Tetramethrin 2,4'-Dichlorodiphenyldichloroethane 0.026743149775712866 9 +trans-Tetramethrin 2,4'-Dichlorodiphenyldichloroethane 0.01164466627359746 2 +Bifenthrin 2,4'-Dichlorodiphenyldichloroethane 0.0015991594525753342 4 +Fenpropathrin 2,4'-Dichlorodiphenyldichloroethane 0.0037689456775603725 3 +cis-Phenothrin 2,4'-Dichlorodiphenyldichloroethane 0.0008069348627209169 2 +trans-Phenothrin 2,4'-Dichlorodiphenyldichloroethane 0.0026720063045255903 1 +cis-Cyphenothrin 2,4'-Dichlorodiphenyldichloroethane 0.0007310290017013161 4 +Flucythrinate_isomer1 2,4'-Dichlorodiphenyldichloroethane 0.009997100698453327 1 +Flucythrinate_isomer2 2,4'-Dichlorodiphenyldichloroethane 0.00872479484863174 2 +cis-Fenvalerate 2,4'-Dichlorodiphenyldichloroethane 0.0008746426117113223 1 +trans-Fenvalerate 2,4'-Dichlorodiphenyldichloroethane 0.000511003204785571 1 +Deltamethrin 2,4'-Dichlorodiphenyldichloroethane 0.005674644393234361 7 +Chlorpyrifos oxon 2,4'-Dichlorodiphenyldichloroethane 0.5874175823262535 18 +lambda-Cyhalothrin 2,4'-Dichlorodiphenyldichloroethane 0.0006839664947076233 1 +Tefluthrin 2,4'-Dichlorodiphenyldichloroethane 0.0018819838549084514 2 +Transfluthrin 2,4'-Dichlorodiphenyldichloroethane 0.0024086499995219033 5 +cis-Permethrin 2,4'-Dichlorodiphenyldichloroethane 9.106590821866517e-05 1 +cis-Allethrin 2,4'-Dichlorodiphenyldichloroethane 0.004087926063099374 7 +trans-Allethrin 2,4'-Dichlorodiphenyldichloroethane 0.005691901032074944 6 +cis-Cypermethrin_isomer1 2,4'-Dichlorodiphenyldichloroethane 0.0005304221597924453 3 +trans-Cypermethrin_isomer1 2,4'-Dichlorodiphenyldichloroethane 0.004618193485620381 3 +cis-Cypermethrin_isomer2 2,4'-Dichlorodiphenyldichloroethane 0.0007250881128479458 5 +trans-Cypermethrin_isomer2 2,4'-Dichlorodiphenyldichloroethane 0.0038240362981561 8 +cis-Cyfluthrin_isomer1 2,4'-Dichlorodiphenyldichloroethane 0.004829769286043489 4 +trans-Cyfluthrin_isomer1 2,4'-Dichlorodiphenyldichloroethane 0.004499134692494162 3 +cis-Cyfluthrin_isomer2 2,4'-Dichlorodiphenyldichloroethane 0.002759543039115335 7 +trans-Cyfluthrin_Isomer2 2,4'-Dichlorodiphenyldichloroethane 0.0036316998623170246 8 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 2,4'-Dichlorodiphenyldichloroethane 0.05633869987590883 13 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 2,4'-Dichlorodiphenyldichloroethane 0.06625563425324443 13 +Estragole 2,4'-Dichlorodiphenyldichloroethane 0.00010686292633445415 1 +Benzyl benzoate 2,4'-Dichlorodiphenyldichloroethane 0.017960900227330292 3 +Benzyl cinnamate 2,4'-Dichlorodiphenyldichloroethane 0.04939287877197562 8 +Benzyl salicylate 2,4'-Dichlorodiphenyldichloroethane 0.08352749959265457 3 +Camphor 2,4'-Dichlorodiphenyldichloroethane 0.00014742694535641715 1 +Eucalyptol 2,4'-Dichlorodiphenyldichloroethane 0.006788230404504523 3 +Coumarin 2,4'-Dichlorodiphenyldichloroethane 0.00017403997362824 1 +Limonene 2,4'-Dichlorodiphenyldichloroethane 0.0004836733796732545 2 +Isomethyl-alpha-ionone 2,4'-Dichlorodiphenyldichloroethane 0.04362739694978785 7 +delta-Iraldeine 2,4'-Dichlorodiphenyldichloroethane 0.006659450360981843 5 +Safrole 2,4'-Dichlorodiphenyldichloroethane 0.00047499439373142817 2 +Cashmeran 2,4'-Dichlorodiphenyldichloroethane 0.045290601355912834 11 +Celestolide 2,4'-Dichlorodiphenyldichloroethane 0.018199646205964776 7 +Phantolide 2,4'-Dichlorodiphenyldichloroethane 0.028597314161327922 9 +Propham 2,4'-Dichlorodiphenyldichloroethane 0.010281559435755233 4 +Propoxur 2,4'-Dichlorodiphenyldichloroethane 0.0005352015001673031 1 +Thiobencarb 2,4'-Dichlorodiphenyldichloroethane 0.01971601457714733 5 +Isoprocarb 2,4'-Dichlorodiphenyldichloroethane 0.00018851079407627977 1 +Linuron 2,4'-Dichlorodiphenyldichloroethane 0.08171107310082915 21 +Metobromuron 2,4'-Dichlorodiphenyldichloroethane 0.029509793034788664 7 +Monolinuron 2,4'-Dichlorodiphenyldichloroethane 0.08096843634401947 11 +Pirimicarb 2,4'-Dichlorodiphenyldichloroethane 0.01230225873971615 3 +Benalaxyl 2,4'-Dichlorodiphenyldichloroethane 0.0028592907684475864 3 +Benzoximate 2,4'-Dichlorodiphenyldichloroethane 0.000705535034193587 3 +Boscalid 2,4'-Dichlorodiphenyldichloroethane 0.02711258349312493 8 +Myclobutanil 2,4'-Dichlorodiphenyldichloroethane 0.17581641893029246 14 +Oxadixyl 2,4'-Dichlorodiphenyldichloroethane 0.001527268319641317 5 +Picoxystrobin 2,4'-Dichlorodiphenyldichloroethane 0.1405577005918383 5 +Piperonyl butoxide 2,4'-Dichlorodiphenyldichloroethane 0.0009166569995982953 2 +Terbumeton 2,4'-Dichlorodiphenyldichloroethane 0.009559171026588298 6 +Rotenone 2,4'-Dichlorodiphenyldichloroethane 0.013481712819154796 5 +Enilconazole 2,4'-Dichlorodiphenyldichloroethane 0.021368804954253615 7 +Acibenzolar-S-methyl 2,4'-Dichlorodiphenyldichloroethane 0.0015354298747379226 1 +Bupirimate 2,4'-Dichlorodiphenyldichloroethane 0.04401457066348426 12 +Buprofezin 2,4'-Dichlorodiphenyldichloroethane 0.010227055999553793 10 +Ethofumesate 2,4'-Dichlorodiphenyldichloroethane 0.07507276547873777 13 +Fenamidone 2,4'-Dichlorodiphenyldichloroethane 0.02926724665280256 9 +Perylene 2,4'-Dichlorodiphenyltrichloroethane 0.013347565755229026 3 +Phenanthrene 2,4'-Dichlorodiphenyltrichloroethane 0.008773776036596565 2 +Anthracene 2,4'-Dichlorodiphenyltrichloroethane 0.00907128708066628 2 +Acenaphthene 2,4'-Dichlorodiphenyltrichloroethane 0.005876213432450797 2 +Fluoranthene 2,4'-Dichlorodiphenyltrichloroethane 0.010248151654690047 2 +Pyrene 2,4'-Dichlorodiphenyltrichloroethane 0.009980021565375377 2 +para-Terphenyl 2,4'-Dichlorodiphenyltrichloroethane 0.015274722110861413 4 +Benzo[b]naphtho[2,1-d]thiophene 2,4'-Dichlorodiphenyltrichloroethane 0.00720008516031902 2 +2,3-Benzofluorene 2,4'-Dichlorodiphenyltrichloroethane 0.0008757435968098062 2 +Benzofluoranthene 2,4'-Dichlorodiphenyltrichloroethane 0.00845383734622028 1 +Benzo(k)fluoranthene 2,4'-Dichlorodiphenyltrichloroethane 0.012918233832183894 2 +Indeno[1,2,3-cd]pyrene 2,4'-Dichlorodiphenyltrichloroethane 0.012074042591501364 3 +Dibenzanthracene 2,4'-Dichlorodiphenyltrichloroethane 0.013372422857099425 2 +Benzophenone 2,4'-Dichlorodiphenyltrichloroethane 0.0007131591844600223 3 +2,4,6-Tribromophenol 2,4'-Dichlorodiphenyltrichloroethane 0.040161401646893684 11 +2,6-Dichloro-4-nitroaniline 2,4'-Dichlorodiphenyltrichloroethane 0.028892270519706133 11 +1-Methylphenanthrene 2,4'-Dichlorodiphenyltrichloroethane 0.0040853308091263075 4 +Triclosan 2,4'-Dichlorodiphenyltrichloroethane 0.026975510091340707 15 +Drometrizole 2,4'-Dichlorodiphenyltrichloroethane 0.003052631663832501 1 +Enzacamene 2,4'-Dichlorodiphenyltrichloroethane 0.0001518984364842586 1 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 2,4'-Dichlorodiphenyltrichloroethane 0.00016227296501739415 1 +1,2,7,9-Tetrachlorodibenzofuran 2,4'-Dichlorodiphenyltrichloroethane 0.002887191045250667 5 +2,2',3,4,5,5',6-Heptachlorobiphenyl 2,4'-Dichlorodiphenyltrichloroethane 0.007337874277382393 7 +2,4,6-Trichlorobiphenyl 2,4'-Dichlorodiphenyltrichloroethane 0.043631303268543295 7 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl 2,4'-Dichlorodiphenyltrichloroethane 0.008171944710159256 7 +Mirex 2,4'-Dichlorodiphenyltrichloroethane 0.006331228693918364 11 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane 2,4'-Dichlorodiphenyltrichloroethane 0.00015497114783623021 1 +Lindane 2,4'-Dichlorodiphenyltrichloroethane 0.0004490898471465149 2 +delta-Hexachlorocyclohexane 2,4'-Dichlorodiphenyltrichloroethane 0.0005047223134570727 3 +epsilon-Hexachlorocyclohexane 2,4'-Dichlorodiphenyltrichloroethane 0.00044989829071190334 2 +Pentachlorobenzene 2,4'-Dichlorodiphenyltrichloroethane 0.018149297525326114 6 +Hexachlorobenzene 2,4'-Dichlorodiphenyltrichloroethane 0.0008786425847990447 3 +2,4'-Dichlorodiphenyldichloroethylene 2,4'-Dichlorodiphenyltrichloroethane 0.0023503611242680317 3 +2,4'-Dichlorodiphenyldichloroethane 2,4'-Dichlorodiphenyltrichloroethane 0.011950101598140066 10 +2,4'-Dichlorodiphenyltrichloroethane 2,4'-Dichlorodiphenyltrichloroethane 1.0 66 +1,2,7,9-Tetrachlorodibenzo-p-dioxin 2,4'-Dichlorodiphenyltrichloroethane 0.018298058123024614 11 +2,4,4'-Trichlorobiphenyl 2,4'-Dichlorodiphenyltrichloroethane 0.05470697707105868 6 +2,2',4,5,5'-Pentachlorobiphenyl 2,4'-Dichlorodiphenyltrichloroethane 0.01273821254275777 7 +2,3',4,4',5-Pentachlorobiphenyl 2,4'-Dichlorodiphenyltrichloroethane 0.02106994908018453 5 +2,2',3,4,4',5'-Hexachlorobiphenyl 2,4'-Dichlorodiphenyltrichloroethane 0.0019828659052446066 5 +2,2',4,4',5,5'-Hexachlorobiphenyl 2,4'-Dichlorodiphenyltrichloroethane 0.057944033722228734 31 +2,2',3,4,4',5,5'-Heptachlorobiphenyl 2,4'-Dichlorodiphenyltrichloroethane 0.0027147453828233383 9 +2,2',5,5'-Tetrachlorobiphenyl 2,4'-Dichlorodiphenyltrichloroethane 0.027489142564690847 8 +2,3',4,6-Tetrachlorobiphenyl 2,4'-Dichlorodiphenyltrichloroethane 0.029991809581934196 5 +2,3',5',6-Tetrachlorobiphenyl 2,4'-Dichlorodiphenyltrichloroethane 0.015810578725966234 6 +2,2',3,4',5-Pentachlorobiphenyl 2,4'-Dichlorodiphenyltrichloroethane 0.012546631319518152 8 +2,3,3',4,5-Pentachlorobiphenyl 2,4'-Dichlorodiphenyltrichloroethane 0.012333495913028602 4 +3,3',4,5,5'-Pentachlorobiphenyl 2,4'-Dichlorodiphenyltrichloroethane 0.014358618397942696 4 +2,3',4,4',5',6-Hexachlorobiphenyl 2,4'-Dichlorodiphenyltrichloroethane 0.002823191585486429 8 +2,3,3',4,5,6-Hexachlorobiphenyl 2,4'-Dichlorodiphenyltrichloroethane 0.003549510741444848 11 +2,3,3',4',5',6-Hexachlorobiphenyl 2,4'-Dichlorodiphenyltrichloroethane 0.002788601649485342 8 +2,3,3',4',5,6-Hexachlorobiphenyl 2,4'-Dichlorodiphenyltrichloroethane 0.001963069297672834 4 +2,3,3',4',5,5',6-Heptachlorobiphenyl 2,4'-Dichlorodiphenyltrichloroethane 0.003465860019412151 7 +cis-Prallethrin 2,4'-Dichlorodiphenyltrichloroethane 0.0032995349376315295 7 +trans-Prallethrin 2,4'-Dichlorodiphenyltrichloroethane 0.0014190187431278002 6 +trans-Resmethrin 2,4'-Dichlorodiphenyltrichloroethane 0.03862276988402383 16 +cis-Tetramethrin 2,4'-Dichlorodiphenyltrichloroethane 0.0035926193295685704 6 +trans-Tetramethrin 2,4'-Dichlorodiphenyltrichloroethane 0.005939235644462146 5 +Bifenthrin 2,4'-Dichlorodiphenyltrichloroethane 0.0014926077559743415 3 +cis-Phenothrin 2,4'-Dichlorodiphenyltrichloroethane 0.0035026178721272736 9 +trans-Phenothrin 2,4'-Dichlorodiphenyltrichloroethane 0.0027063618810989516 10 +Deltamethrin 2,4'-Dichlorodiphenyltrichloroethane 0.001979293516512584 2 +Chlorpyrifos oxon 2,4'-Dichlorodiphenyltrichloroethane 0.01771655663025161 12 +Transfluthrin 2,4'-Dichlorodiphenyltrichloroethane 0.012884373028243133 3 +cis-Permethrin 2,4'-Dichlorodiphenyltrichloroethane 0.0029789149816931994 4 +trans-Permethrin 2,4'-Dichlorodiphenyltrichloroethane 0.0036596768068566377 3 +cis-Allethrin 2,4'-Dichlorodiphenyltrichloroethane 0.008566836909536572 8 +trans-Allethrin 2,4'-Dichlorodiphenyltrichloroethane 0.0011815293522303963 2 +cis-Cypermethrin_isomer1 2,4'-Dichlorodiphenyltrichloroethane 0.028788029315723614 4 +trans-Cypermethrin_isomer1 2,4'-Dichlorodiphenyltrichloroethane 0.002472623549685157 6 +cis-Cypermethrin_isomer2 2,4'-Dichlorodiphenyltrichloroethane 0.02771697893134385 8 +trans-Cypermethrin_isomer2 2,4'-Dichlorodiphenyltrichloroethane 0.020787192809675607 7 +cis-Cyfluthrin_isomer1 2,4'-Dichlorodiphenyltrichloroethane 0.0022259951758205336 6 +trans-Cyfluthrin_isomer1 2,4'-Dichlorodiphenyltrichloroethane 0.0017838923718617701 3 +cis-Cyfluthrin_isomer2 2,4'-Dichlorodiphenyltrichloroethane 0.0018097687914850253 5 +trans-Cyfluthrin_Isomer2 2,4'-Dichlorodiphenyltrichloroethane 0.0011412833242307266 2 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 2,4'-Dichlorodiphenyltrichloroethane 0.009561861464259776 11 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 2,4'-Dichlorodiphenyltrichloroethane 0.015396936031453734 12 +Estragole 2,4'-Dichlorodiphenyltrichloroethane 0.00018908101574454427 1 +Benzyl salicylate 2,4'-Dichlorodiphenyltrichloroethane 0.00024376432395188392 2 +Coumarin 2,4'-Dichlorodiphenyltrichloroethane 0.0001571270677947029 1 +Limonene 2,4'-Dichlorodiphenyltrichloroethane 0.0023336411394963234 2 +Safrole 2,4'-Dichlorodiphenyltrichloroethane 0.00023675396980489866 1 +Iprovalicarb isomer 2 2,4'-Dichlorodiphenyltrichloroethane 0.007674152063764952 6 +Propham 2,4'-Dichlorodiphenyltrichloroethane 0.0006677452262033285 1 +Thiobencarb 2,4'-Dichlorodiphenyltrichloroethane 0.0004138398326976174 2 +Isoprocarb 2,4'-Dichlorodiphenyltrichloroethane 0.01705319394105965 2 +Linuron 2,4'-Dichlorodiphenyltrichloroethane 0.02518513298384009 18 +Metobromuron 2,4'-Dichlorodiphenyltrichloroethane 0.004942836510410456 7 +Monolinuron 2,4'-Dichlorodiphenyltrichloroethane 0.012337658514621052 6 +Benzoximate 2,4'-Dichlorodiphenyltrichloroethane 0.000626611432481046 3 +Boscalid 2,4'-Dichlorodiphenyltrichloroethane 0.0027294319579167815 5 +Myclobutanil 2,4'-Dichlorodiphenyltrichloroethane 0.0007383518716050359 1 +Oxadixyl 2,4'-Dichlorodiphenyltrichloroethane 0.00015666170499274078 1 +Rotenone 2,4'-Dichlorodiphenyltrichloroethane 0.0015152179978423397 4 +Enilconazole 2,4'-Dichlorodiphenyltrichloroethane 7.073150285629683e-05 1 +Bupirimate 2,4'-Dichlorodiphenyltrichloroethane 0.002517007879098467 2 +Ethofumesate 2,4'-Dichlorodiphenyltrichloroethane 0.0046951388622044924 4 +Fenamidone 2,4'-Dichlorodiphenyltrichloroethane 0.03973174515467047 4 +Phenanthrene 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.013190131406209626 2 +Anthracene 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.019459932116184065 2 +Benzo[b]naphtho[2,1-d]thiophene 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.015485553720029884 2 +Benzophenone 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.0007855890218434461 1 +4-Methylbenzophenone 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.008765422928682761 2 +2,4,6-Tribromophenol 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.0055677150946531325 4 +2,6-Dichloro-4-nitroaniline 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.01567168166409329 6 +Triclosan 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.13757815486494962 18 +Drometrizole 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.020819732869084385 2 +Enzacamene 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.02474550869216622 6 +1,2,7,9-Tetrachlorodibenzofuran 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.5630706521897987 11 +2,2',3,4,5,5',6-Heptachlorobiphenyl 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.10370865668362876 11 +2,4,6-Trichlorobiphenyl 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.03999446974081995 7 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.04309027359903548 9 +Mirex 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.027103812800006934 12 +beta-Hexachlorocyclohexane 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.0027861346167002473 2 +Pentachlorobenzene 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.1573248903130227 8 +Hexachlorobenzene 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.1717588832937719 7 +2,4'-Dichlorodiphenyldichloroethylene 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.017351070241431784 7 +2,4'-Dichlorodiphenyldichloroethane 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.05477313463798118 8 +2,4'-Dichlorodiphenyltrichloroethane 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.018298058123024614 11 +1,2,7,9-Tetrachlorodibenzo-p-dioxin 1,2,7,9-Tetrachlorodibenzo-p-dioxin 1.0 57 +2,4,4'-Trichlorobiphenyl 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.015041685695998895 4 +2,2',4,5,5'-Pentachlorobiphenyl 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.09959417429216678 11 +2,3',4,4',5-Pentachlorobiphenyl 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.013575972704590341 7 +2,2',3,4,4',5'-Hexachlorobiphenyl 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.07360959497456566 16 +2,2',4,4',5,5'-Hexachlorobiphenyl 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.02524228832401061 18 +2,2',3,4,4',5,5'-Heptachlorobiphenyl 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.07730435152682306 15 +2,2',5,5'-Tetrachlorobiphenyl 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.12380851133710481 7 +2,3',4,6-Tetrachlorobiphenyl 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.03462939270801364 8 +2,3',5',6-Tetrachlorobiphenyl 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.0526612267738756 7 +2,2',3,4',5-Pentachlorobiphenyl 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.1209957215845499 11 +2,3,3',4,5-Pentachlorobiphenyl 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.01987057818667825 8 +3,3',4,5,5'-Pentachlorobiphenyl 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.011246678040099038 6 +2,3',4,4',5',6-Hexachlorobiphenyl 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.037480245124947714 15 +2,3,3',4,5,6-Hexachlorobiphenyl 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.031251470357794714 15 +2,3,3',4',5',6-Hexachlorobiphenyl 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.03330054991398161 15 +2,3,3',4',5,6-Hexachlorobiphenyl 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.012629807518321934 9 +2,3,3',4',5,5',6-Heptachlorobiphenyl 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.028870186025323777 14 +cis-Prallethrin 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.05199205078326545 5 +trans-Prallethrin 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.00020725385661061132 1 +cis-Resmethrin 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.003136199248490238 1 +trans-Resmethrin 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.1420725165133882 7 +cis-Tetramethrin 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.01219151723262968 5 +trans-Tetramethrin 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.011269376183956918 5 +Fenpropathrin 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.0034480898988685734 1 +cis-Phenothrin 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.07133061283590235 11 +trans-Phenothrin 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.07292420903730668 11 +Deltamethrin 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.004605410781653957 2 +Chlorpyrifos oxon 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.07075307851934969 10 +Transfluthrin 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.0006190041130333815 1 +cis-Permethrin 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.016873737479565134 4 +trans-Permethrin 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.018635659618236884 4 +cis-Allethrin 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.03309082812571389 9 +trans-Allethrin 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.030862513244955782 6 +cis-Cypermethrin_isomer1 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.009651797369672532 4 +trans-Cypermethrin_isomer1 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.010734308539917258 4 +cis-Cypermethrin_isomer2 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.015017810699389691 6 +trans-Cypermethrin_isomer2 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.010622576131549093 6 +cis-Cyfluthrin_isomer1 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.003037089974879912 2 +trans-Cyfluthrin_isomer1 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.003326702912372865 2 +cis-Cyfluthrin_isomer2 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.000624882037830874 1 +trans-Cyfluthrin_Isomer2 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.0014703361585723359 1 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.3868935163639903 21 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.21501365557792362 22 +Estragole 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.101953911963527 4 +Benzyl cinnamate 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.014776084602451884 3 +Camphor 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.10587519255401223 3 +Eucalyptol 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.2744330012375872 4 +Coumarin 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.007504527478081813 1 +Limonene 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.007428299620503219 2 +Isomethyl-alpha-ionone 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.00368623504549515 2 +Safrole 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.14341700241743927 3 +Cashmeran 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.06553979249569547 5 +Celestolide 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.0007979170730360665 1 +Phantolide 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.02080654045145495 3 +Iprovalicarb isomer 2 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.06688721891348379 9 +Propham 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.07076814046855412 2 +Propoxur 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.00038384636992925387 1 +Thiobencarb 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.013049191628799068 2 +Isoprocarb 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.015073531487155269 2 +Linuron 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.24922961643077501 17 +Metobromuron 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.15072784309403164 3 +Monolinuron 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.199664823675561 5 +Benalaxyl 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.029730651023019788 2 +Benzoximate 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.009286815402292542 3 +Boscalid 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.029854441726565335 2 +Myclobutanil 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.0033085439719520806 1 +Picoxystrobin 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.03185344383226311 5 +Terbumeton 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.0028345132880177788 2 +Rotenone 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.001153097240826598 1 +Enilconazole 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.012561231015541643 7 +Bupirimate 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.042560001154847905 3 +Buprofezin 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.00313722221881542 2 +Carboxin 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.036589928563197024 2 +Ethofumesate 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.032963799076938756 3 +Benzo[b]naphtho[2,1-d]thiophene 2,4,4'-Trichlorobiphenyl 0.05319720467691086 5 +Indeno[1,2,3-cd]pyrene 2,4,4'-Trichlorobiphenyl 0.007758924239174444 1 +2,4,6-Tribromophenol 2,4,4'-Trichlorobiphenyl 0.06750862263503107 7 +2,6-Dichloro-4-nitroaniline 2,4,4'-Trichlorobiphenyl 0.01052221378584088 7 +Triclosan 2,4,4'-Trichlorobiphenyl 0.652130877515409 21 +Drometrizole 2,4,4'-Trichlorobiphenyl 0.08082282185792063 2 +Enzacamene 2,4,4'-Trichlorobiphenyl 0.005357067496416479 3 +1,2,7,9-Tetrachlorodibenzofuran 2,4,4'-Trichlorobiphenyl 0.06334113783729538 10 +2,2',3,4,5,5',6-Heptachlorobiphenyl 2,4,4'-Trichlorobiphenyl 0.4759330673226888 11 +2,4,6-Trichlorobiphenyl 2,4,4'-Trichlorobiphenyl 0.9932582834441149 33 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl 2,4,4'-Trichlorobiphenyl 0.31971299509702494 10 +Mirex 2,4,4'-Trichlorobiphenyl 0.0018537216444419152 2 +beta-Hexachlorocyclohexane 2,4,4'-Trichlorobiphenyl 0.0015210040267716566 4 +delta-Hexachlorocyclohexane 2,4,4'-Trichlorobiphenyl 0.0001291885685307575 1 +Pentachlorobenzene 2,4,4'-Trichlorobiphenyl 0.4135557659104127 13 +Hexachlorobenzene 2,4,4'-Trichlorobiphenyl 0.38854544818866094 8 +2,4'-Dichlorodiphenyldichloroethylene 2,4,4'-Trichlorobiphenyl 0.8963096270912201 13 +2,4'-Dichlorodiphenyldichloroethane 2,4,4'-Trichlorobiphenyl 0.0005341774291297368 2 +2,4'-Dichlorodiphenyltrichloroethane 2,4,4'-Trichlorobiphenyl 0.05470697707105868 6 +1,2,7,9-Tetrachlorodibenzo-p-dioxin 2,4,4'-Trichlorobiphenyl 0.015041685695998895 4 +2,4,4'-Trichlorobiphenyl 2,4,4'-Trichlorobiphenyl 1.0 33 +2,2',4,5,5'-Pentachlorobiphenyl 2,4,4'-Trichlorobiphenyl 0.7738154029203363 14 +2,3',4,4',5-Pentachlorobiphenyl 2,4,4'-Trichlorobiphenyl 0.8080985022437858 12 +2,2',3,4,4',5'-Hexachlorobiphenyl 2,4,4'-Trichlorobiphenyl 0.6829754083852418 10 +2,2',4,4',5,5'-Hexachlorobiphenyl 2,4,4'-Trichlorobiphenyl 0.0030293712484971373 6 +2,2',3,4,4',5,5'-Heptachlorobiphenyl 2,4,4'-Trichlorobiphenyl 0.5660815511299122 10 +2,2',5,5'-Tetrachlorobiphenyl 2,4,4'-Trichlorobiphenyl 0.8299641128943893 19 +2,3',4,6-Tetrachlorobiphenyl 2,4,4'-Trichlorobiphenyl 0.8868502320490921 20 +2,3',5',6-Tetrachlorobiphenyl 2,4,4'-Trichlorobiphenyl 0.8950994346329642 16 +2,2',3,4',5-Pentachlorobiphenyl 2,4,4'-Trichlorobiphenyl 0.7444436980425915 13 +2,3,3',4,5-Pentachlorobiphenyl 2,4,4'-Trichlorobiphenyl 0.7982062223235955 13 +3,3',4,5,5'-Pentachlorobiphenyl 2,4,4'-Trichlorobiphenyl 0.7959563802711728 11 +2,3',4,4',5',6-Hexachlorobiphenyl 2,4,4'-Trichlorobiphenyl 0.6773097061593552 10 +2,3,3',4,5,6-Hexachlorobiphenyl 2,4,4'-Trichlorobiphenyl 0.6826755908953673 15 +2,3,3',4',5',6-Hexachlorobiphenyl 2,4,4'-Trichlorobiphenyl 0.6702339135808503 10 +2,3,3',4',5,6-Hexachlorobiphenyl 2,4,4'-Trichlorobiphenyl 0.7003047005694233 6 +2,3,3',4',5,5',6-Heptachlorobiphenyl 2,4,4'-Trichlorobiphenyl 0.5487891719683952 12 +cis-Prallethrin 2,4,4'-Trichlorobiphenyl 0.07425253885973077 11 +trans-Prallethrin 2,4,4'-Trichlorobiphenyl 0.005077319395963126 9 +trans-Resmethrin 2,4,4'-Trichlorobiphenyl 0.003167337253660638 4 +cis-Tetramethrin 2,4,4'-Trichlorobiphenyl 0.0766325404469888 2 +trans-Tetramethrin 2,4,4'-Trichlorobiphenyl 0.0736584366802906 3 +cis-Phenothrin 2,4,4'-Trichlorobiphenyl 0.019260770517696542 4 +trans-Phenothrin 2,4,4'-Trichlorobiphenyl 0.017504122685589023 4 +Chlorpyrifos oxon 2,4,4'-Trichlorobiphenyl 0.023716098969376417 9 +Transfluthrin 2,4,4'-Trichlorobiphenyl 0.0002850580399213345 1 +cis-Permethrin 2,4,4'-Trichlorobiphenyl 0.000892922800605313 2 +trans-Permethrin 2,4,4'-Trichlorobiphenyl 0.0005615218411471734 1 +cis-Allethrin 2,4,4'-Trichlorobiphenyl 0.01697642154404204 7 +trans-Allethrin 2,4,4'-Trichlorobiphenyl 0.0022544170686873122 5 +cis-Cypermethrin_isomer1 2,4,4'-Trichlorobiphenyl 0.00036212157793424286 1 +cis-Cypermethrin_isomer2 2,4,4'-Trichlorobiphenyl 0.00199435654908225 2 +trans-Cypermethrin_isomer2 2,4,4'-Trichlorobiphenyl 0.0037729457414650627 5 +trans-Cyfluthrin_Isomer2 2,4,4'-Trichlorobiphenyl 0.004295429786916825 5 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 2,4,4'-Trichlorobiphenyl 0.0305475773577963 10 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 2,4,4'-Trichlorobiphenyl 0.024413808367954034 10 +Estragole 2,4,4'-Trichlorobiphenyl 0.009184530319275795 1 +Benzyl benzoate 2,4,4'-Trichlorobiphenyl 0.0004844349645397291 1 +Benzyl cinnamate 2,4,4'-Trichlorobiphenyl 0.004240357040548474 3 +Camphor 2,4,4'-Trichlorobiphenyl 0.003930850483779289 1 +Eucalyptol 2,4,4'-Trichlorobiphenyl 0.0017766682708401104 1 +Coumarin 2,4,4'-Trichlorobiphenyl 0.0002064804686579243 1 +Limonene 2,4,4'-Trichlorobiphenyl 0.00047299932999454714 1 +Safrole 2,4,4'-Trichlorobiphenyl 0.012273942453657831 3 +Cashmeran 2,4,4'-Trichlorobiphenyl 0.0037890565624887464 1 +Iprovalicarb isomer 2 2,4,4'-Trichlorobiphenyl 0.004921252215459988 3 +Thiobencarb 2,4,4'-Trichlorobiphenyl 0.03821200454618725 3 +Isoprocarb 2,4,4'-Trichlorobiphenyl 0.0448185055317059 4 +Linuron 2,4,4'-Trichlorobiphenyl 0.03004317275338744 10 +Metobromuron 2,4,4'-Trichlorobiphenyl 0.001887675653137606 4 +Monolinuron 2,4,4'-Trichlorobiphenyl 0.006857751302727663 2 +Pirimicarb 2,4,4'-Trichlorobiphenyl 0.019977855920246722 2 +Benalaxyl 2,4,4'-Trichlorobiphenyl 0.0016012536860183643 1 +Benzoximate 2,4,4'-Trichlorobiphenyl 0.06071398423224621 3 +Boscalid 2,4,4'-Trichlorobiphenyl 0.007302300895033556 4 +Myclobutanil 2,4,4'-Trichlorobiphenyl 0.009066738915769862 7 +Oxadixyl 2,4,4'-Trichlorobiphenyl 0.05512590333586936 4 +Picoxystrobin 2,4,4'-Trichlorobiphenyl 0.010625886875912044 2 +Rotenone 2,4,4'-Trichlorobiphenyl 0.0005411160728897096 1 +Enilconazole 2,4,4'-Trichlorobiphenyl 0.00531842688342545 6 +Bupirimate 2,4,4'-Trichlorobiphenyl 0.005783080642084959 2 +Carboxin 2,4,4'-Trichlorobiphenyl 0.0009787719577494058 1 +Ethofumesate 2,4,4'-Trichlorobiphenyl 0.038488124321124424 9 +Fenamidone 2,4,4'-Trichlorobiphenyl 0.0017110803566769432 2 +Perylene 2,2',4,5,5'-Pentachlorobiphenyl 0.0003958854222256223 1 +Anthracene 2,2',4,5,5'-Pentachlorobiphenyl 0.0009835337214635588 1 +para-Terphenyl 2,2',4,5,5'-Pentachlorobiphenyl 0.002121145413225075 2 +Benzo[b]naphtho[2,1-d]thiophene 2,2',4,5,5'-Pentachlorobiphenyl 0.06767676236265686 6 +2,3-Benzofluorene 2,2',4,5,5'-Pentachlorobiphenyl 0.0011756485703860301 1 +Benzofluoranthene 2,2',4,5,5'-Pentachlorobiphenyl 0.0021005760863382268 2 +Benzo(k)fluoranthene 2,2',4,5,5'-Pentachlorobiphenyl 0.0003869595738206295 1 +Dibenzanthracene 2,2',4,5,5'-Pentachlorobiphenyl 0.0008715504745513929 1 +Benzophenone 2,2',4,5,5'-Pentachlorobiphenyl 0.0032631525706295207 3 +4-Methylbenzophenone 2,2',4,5,5'-Pentachlorobiphenyl 0.006829370252789226 5 +2,4,6-Tribromophenol 2,2',4,5,5'-Pentachlorobiphenyl 0.02893330624671981 7 +2,6-Dichloro-4-nitroaniline 2,2',4,5,5'-Pentachlorobiphenyl 0.011217216485359121 7 +1-Methylphenanthrene 2,2',4,5,5'-Pentachlorobiphenyl 0.001585284730654934 2 +Triclosan 2,2',4,5,5'-Pentachlorobiphenyl 0.6509433010582998 23 +Drometrizole 2,2',4,5,5'-Pentachlorobiphenyl 0.061408261530107734 2 +Enzacamene 2,2',4,5,5'-Pentachlorobiphenyl 0.015554305919919149 6 +1,2,7,9-Tetrachlorodibenzofuran 2,2',4,5,5'-Pentachlorobiphenyl 0.04657617003187001 8 +2,2',3,4,5,5',6-Heptachlorobiphenyl 2,2',4,5,5'-Pentachlorobiphenyl 0.8420135292492701 33 +2,4,6-Trichlorobiphenyl 2,2',4,5,5'-Pentachlorobiphenyl 0.7971892861704365 17 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl 2,2',4,5,5'-Pentachlorobiphenyl 0.5060245181437208 26 +Mirex 2,2',4,5,5'-Pentachlorobiphenyl 0.01087216321751519 12 +beta-Hexachlorocyclohexane 2,2',4,5,5'-Pentachlorobiphenyl 0.004272507650190432 2 +Pentachlorobenzene 2,2',4,5,5'-Pentachlorobiphenyl 0.6045297286136223 22 +Hexachlorobenzene 2,2',4,5,5'-Pentachlorobiphenyl 0.7405650443491631 21 +2,4'-Dichlorodiphenyldichloroethylene 2,2',4,5,5'-Pentachlorobiphenyl 0.9070883207606866 22 +2,4'-Dichlorodiphenyldichloroethane 2,2',4,5,5'-Pentachlorobiphenyl 0.00014744536142268188 1 +2,4'-Dichlorodiphenyltrichloroethane 2,2',4,5,5'-Pentachlorobiphenyl 0.01273821254275777 7 +1,2,7,9-Tetrachlorodibenzo-p-dioxin 2,2',4,5,5'-Pentachlorobiphenyl 0.09959417429216678 11 +2,4,4'-Trichlorobiphenyl 2,2',4,5,5'-Pentachlorobiphenyl 0.7738154029203363 14 +2,2',4,5,5'-Pentachlorobiphenyl 2,2',4,5,5'-Pentachlorobiphenyl 1.0 72 +2,3',4,4',5-Pentachlorobiphenyl 2,2',4,5,5'-Pentachlorobiphenyl 0.9400011067393091 46 +2,2',3,4,4',5'-Hexachlorobiphenyl 2,2',4,5,5'-Pentachlorobiphenyl 0.9441385033333646 43 +2,2',4,4',5,5'-Hexachlorobiphenyl 2,2',4,5,5'-Pentachlorobiphenyl 0.0035687881361678017 10 +2,2',3,4,4',5,5'-Heptachlorobiphenyl 2,2',4,5,5'-Pentachlorobiphenyl 0.8722428914575099 35 +2,2',5,5'-Tetrachlorobiphenyl 2,2',4,5,5'-Pentachlorobiphenyl 0.9452605960535461 39 +2,3',4,6-Tetrachlorobiphenyl 2,2',4,5,5'-Pentachlorobiphenyl 0.9006081514741661 34 +2,3',5',6-Tetrachlorobiphenyl 2,2',4,5,5'-Pentachlorobiphenyl 0.9363815191286398 29 +2,2',3,4',5-Pentachlorobiphenyl 2,2',4,5,5'-Pentachlorobiphenyl 0.9944110981086376 69 +2,3,3',4,5-Pentachlorobiphenyl 2,2',4,5,5'-Pentachlorobiphenyl 0.9483478680919653 47 +3,3',4,5,5'-Pentachlorobiphenyl 2,2',4,5,5'-Pentachlorobiphenyl 0.9362500131914288 46 +2,3',4,4',5',6-Hexachlorobiphenyl 2,2',4,5,5'-Pentachlorobiphenyl 0.9084650829381998 42 +2,3,3',4,5,6-Hexachlorobiphenyl 2,2',4,5,5'-Pentachlorobiphenyl 0.9102766469874605 52 +2,3,3',4',5',6-Hexachlorobiphenyl 2,2',4,5,5'-Pentachlorobiphenyl 0.9050522513662855 46 +2,3,3',4',5,6-Hexachlorobiphenyl 2,2',4,5,5'-Pentachlorobiphenyl 0.8900917769643969 31 +2,3,3',4',5,5',6-Heptachlorobiphenyl 2,2',4,5,5'-Pentachlorobiphenyl 0.8245523288080036 32 +cis-Prallethrin 2,2',4,5,5'-Pentachlorobiphenyl 0.007705437462969809 15 +trans-Prallethrin 2,2',4,5,5'-Pentachlorobiphenyl 0.03788608372676452 10 +trans-Resmethrin 2,2',4,5,5'-Pentachlorobiphenyl 0.009090124412868628 15 +cis-Tetramethrin 2,2',4,5,5'-Pentachlorobiphenyl 0.004645716150506877 6 +trans-Tetramethrin 2,2',4,5,5'-Pentachlorobiphenyl 0.006441885704745728 6 +Bifenthrin 2,2',4,5,5'-Pentachlorobiphenyl 0.00024625547748995466 1 +cis-Phenothrin 2,2',4,5,5'-Pentachlorobiphenyl 0.023142806181755054 17 +trans-Phenothrin 2,2',4,5,5'-Pentachlorobiphenyl 0.022009500581069597 15 +Chlorpyrifos oxon 2,2',4,5,5'-Pentachlorobiphenyl 0.12388304622720514 17 +Transfluthrin 2,2',4,5,5'-Pentachlorobiphenyl 0.0011612731172971284 1 +cis-Permethrin 2,2',4,5,5'-Pentachlorobiphenyl 0.009324481778226652 1 +trans-Permethrin 2,2',4,5,5'-Pentachlorobiphenyl 0.008998105697185852 1 +cis-Allethrin 2,2',4,5,5'-Pentachlorobiphenyl 0.021527612056832138 15 +trans-Allethrin 2,2',4,5,5'-Pentachlorobiphenyl 0.028732790211173406 10 +cis-Cypermethrin_isomer1 2,2',4,5,5'-Pentachlorobiphenyl 0.0005261790197372163 2 +trans-Cypermethrin_isomer1 2,2',4,5,5'-Pentachlorobiphenyl 0.005593518278442396 5 +cis-Cypermethrin_isomer2 2,2',4,5,5'-Pentachlorobiphenyl 0.0003835203861597084 2 +trans-Cypermethrin_isomer2 2,2',4,5,5'-Pentachlorobiphenyl 0.0028993805501201396 6 +cis-Cyfluthrin_isomer1 2,2',4,5,5'-Pentachlorobiphenyl 0.01873277308298508 2 +trans-Cyfluthrin_isomer1 2,2',4,5,5'-Pentachlorobiphenyl 0.01596316155188344 3 +cis-Cyfluthrin_isomer2 2,2',4,5,5'-Pentachlorobiphenyl 0.00024288870715187194 1 +trans-Cyfluthrin_Isomer2 2,2',4,5,5'-Pentachlorobiphenyl 0.00012467903865016918 1 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 2,2',4,5,5'-Pentachlorobiphenyl 0.06689970121855683 17 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 2,2',4,5,5'-Pentachlorobiphenyl 0.04949901377400534 20 +Estragole 2,2',4,5,5'-Pentachlorobiphenyl 0.13016331545599624 5 +Benzyl cinnamate 2,2',4,5,5'-Pentachlorobiphenyl 0.0012085908366448299 1 +Camphor 2,2',4,5,5'-Pentachlorobiphenyl 0.0022462667289476117 1 +Eucalyptol 2,2',4,5,5'-Pentachlorobiphenyl 0.021242064209790665 2 +Limonene 2,2',4,5,5'-Pentachlorobiphenyl 0.016255266353638925 4 +delta-Iraldeine 2,2',4,5,5'-Pentachlorobiphenyl 0.003603622802270704 3 +Safrole 2,2',4,5,5'-Pentachlorobiphenyl 0.07762092207731093 5 +Cashmeran 2,2',4,5,5'-Pentachlorobiphenyl 0.03774959950650695 5 +Phantolide 2,2',4,5,5'-Pentachlorobiphenyl 0.0015280834333372569 1 +Iprovalicarb isomer 2 2,2',4,5,5'-Pentachlorobiphenyl 0.02232444705250089 13 +Propoxur 2,2',4,5,5'-Pentachlorobiphenyl 0.00033926047723555595 1 +Thiobencarb 2,2',4,5,5'-Pentachlorobiphenyl 0.01910644862981957 4 +Isoprocarb 2,2',4,5,5'-Pentachlorobiphenyl 0.03129117924400375 3 +Linuron 2,2',4,5,5'-Pentachlorobiphenyl 0.025338088600625096 15 +Metobromuron 2,2',4,5,5'-Pentachlorobiphenyl 0.003176234545645459 8 +Monolinuron 2,2',4,5,5'-Pentachlorobiphenyl 0.020516351402520352 3 +Benalaxyl 2,2',4,5,5'-Pentachlorobiphenyl 0.0018012430827600778 2 +Benzoximate 2,2',4,5,5'-Pentachlorobiphenyl 0.006118909631085401 5 +Boscalid 2,2',4,5,5'-Pentachlorobiphenyl 0.032441164938633395 6 +Myclobutanil 2,2',4,5,5'-Pentachlorobiphenyl 0.007511853303689218 4 +Oxadixyl 2,2',4,5,5'-Pentachlorobiphenyl 0.00010762114806085754 1 +Picoxystrobin 2,2',4,5,5'-Pentachlorobiphenyl 0.016981553561694167 3 +Terbumeton 2,2',4,5,5'-Pentachlorobiphenyl 0.0015576018823027454 2 +Rotenone 2,2',4,5,5'-Pentachlorobiphenyl 0.002210126443145651 6 +Enilconazole 2,2',4,5,5'-Pentachlorobiphenyl 0.008333890489527492 7 +Bupirimate 2,2',4,5,5'-Pentachlorobiphenyl 0.00046005505016307146 1 +Ethofumesate 2,2',4,5,5'-Pentachlorobiphenyl 0.0018189246683110586 2 +Fenamidone 2,2',4,5,5'-Pentachlorobiphenyl 0.0004537488222312789 1 +Benzo[b]naphtho[2,1-d]thiophene 2,3',4,4',5-Pentachlorobiphenyl 0.050112188420674886 5 +4-Methylbenzophenone 2,3',4,4',5-Pentachlorobiphenyl 0.0004575401543376304 2 +2,4,6-Tribromophenol 2,3',4,4',5-Pentachlorobiphenyl 0.031697461587076224 5 +2,6-Dichloro-4-nitroaniline 2,3',4,4',5-Pentachlorobiphenyl 0.005424653616812808 5 +Triclosan 2,3',4,4',5-Pentachlorobiphenyl 0.6076991489213786 19 +Drometrizole 2,3',4,4',5-Pentachlorobiphenyl 0.05647771789169492 2 +Enzacamene 2,3',4,4',5-Pentachlorobiphenyl 0.003613744484590002 3 +1,2,7,9-Tetrachlorodibenzofuran 2,3',4,4',5-Pentachlorobiphenyl 0.03675636063677046 7 +2,2',3,4,5,5',6-Heptachlorobiphenyl 2,3',4,4',5-Pentachlorobiphenyl 0.7463138993587651 24 +2,4,6-Trichlorobiphenyl 2,3',4,4',5-Pentachlorobiphenyl 0.8049674849658616 14 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl 2,3',4,4',5-Pentachlorobiphenyl 0.5008772973640313 19 +Mirex 2,3',4,4',5-Pentachlorobiphenyl 0.011203252666245878 8 +beta-Hexachlorocyclohexane 2,3',4,4',5-Pentachlorobiphenyl 0.0043166368936425606 1 +Pentachlorobenzene 2,3',4,4',5-Pentachlorobiphenyl 0.49731319857259565 18 +Hexachlorobenzene 2,3',4,4',5-Pentachlorobiphenyl 0.5719763107844674 15 +2,4'-Dichlorodiphenyldichloroethylene 2,3',4,4',5-Pentachlorobiphenyl 0.9414108399469251 19 +2,4'-Dichlorodiphenyltrichloroethane 2,3',4,4',5-Pentachlorobiphenyl 0.02106994908018453 5 +1,2,7,9-Tetrachlorodibenzo-p-dioxin 2,3',4,4',5-Pentachlorobiphenyl 0.013575972704590341 7 +2,4,4'-Trichlorobiphenyl 2,3',4,4',5-Pentachlorobiphenyl 0.8080985022437858 12 +2,2',4,5,5'-Pentachlorobiphenyl 2,3',4,4',5-Pentachlorobiphenyl 0.9400011067393091 46 +2,3',4,4',5-Pentachlorobiphenyl 2,3',4,4',5-Pentachlorobiphenyl 1.0 49 +2,2',3,4,4',5'-Hexachlorobiphenyl 2,3',4,4',5-Pentachlorobiphenyl 0.9113779966085503 35 +2,2',4,4',5,5'-Hexachlorobiphenyl 2,3',4,4',5-Pentachlorobiphenyl 0.004599898597343026 7 +2,2',3,4,4',5,5'-Heptachlorobiphenyl 2,3',4,4',5-Pentachlorobiphenyl 0.8320800417423494 26 +2,2',5,5'-Tetrachlorobiphenyl 2,3',4,4',5-Pentachlorobiphenyl 0.8557982561458889 29 +2,3',4,6-Tetrachlorobiphenyl 2,3',4,4',5-Pentachlorobiphenyl 0.9232250695522012 26 +2,3',5',6-Tetrachlorobiphenyl 2,3',4,4',5-Pentachlorobiphenyl 0.9356852340951736 26 +2,2',3,4',5-Pentachlorobiphenyl 2,3',4,4',5-Pentachlorobiphenyl 0.9073634898154832 48 +2,3,3',4,5-Pentachlorobiphenyl 2,3',4,4',5-Pentachlorobiphenyl 0.995317292448355 42 +3,3',4,5,5'-Pentachlorobiphenyl 2,3',4,4',5-Pentachlorobiphenyl 0.9975072420063641 46 +2,3',4,4',5',6-Hexachlorobiphenyl 2,3',4,4',5-Pentachlorobiphenyl 0.9207582826706713 34 +2,3,3',4,5,6-Hexachlorobiphenyl 2,3',4,4',5-Pentachlorobiphenyl 0.9394840238697039 41 +2,3,3',4',5',6-Hexachlorobiphenyl 2,3',4,4',5-Pentachlorobiphenyl 0.9231715502123233 38 +2,3,3',4',5,6-Hexachlorobiphenyl 2,3',4,4',5-Pentachlorobiphenyl 0.9251041076428814 27 +2,3,3',4',5,5',6-Heptachlorobiphenyl 2,3',4,4',5-Pentachlorobiphenyl 0.8369277497463926 25 +cis-Prallethrin 2,3',4,4',5-Pentachlorobiphenyl 0.009580675006898404 12 +trans-Prallethrin 2,3',4,4',5-Pentachlorobiphenyl 0.04186367856976139 8 +trans-Resmethrin 2,3',4,4',5-Pentachlorobiphenyl 0.007955722870326398 11 +cis-Tetramethrin 2,3',4,4',5-Pentachlorobiphenyl 0.0026850816095956844 2 +trans-Tetramethrin 2,3',4,4',5-Pentachlorobiphenyl 0.003594888733702625 2 +Bifenthrin 2,3',4,4',5-Pentachlorobiphenyl 0.00029634964319224556 1 +cis-Phenothrin 2,3',4,4',5-Pentachlorobiphenyl 0.020239919251811435 12 +trans-Phenothrin 2,3',4,4',5-Pentachlorobiphenyl 0.020021918081142166 12 +Chlorpyrifos oxon 2,3',4,4',5-Pentachlorobiphenyl 0.11632204710563963 12 +cis-Permethrin 2,3',4,4',5-Pentachlorobiphenyl 0.0027725494849998554 2 +trans-Permethrin 2,3',4,4',5-Pentachlorobiphenyl 0.002635684500509727 2 +cis-Allethrin 2,3',4,4',5-Pentachlorobiphenyl 0.010094511258488016 10 +trans-Allethrin 2,3',4,4',5-Pentachlorobiphenyl 0.027395449925042427 7 +cis-Cypermethrin_isomer1 2,3',4,4',5-Pentachlorobiphenyl 0.0005148460156805492 1 +trans-Cypermethrin_isomer1 2,3',4,4',5-Pentachlorobiphenyl 0.0057903259093600055 4 +cis-Cypermethrin_isomer2 2,3',4,4',5-Pentachlorobiphenyl 0.00022056825563079724 1 +trans-Cypermethrin_isomer2 2,3',4,4',5-Pentachlorobiphenyl 0.004301774210808415 5 +cis-Cyfluthrin_isomer1 2,3',4,4',5-Pentachlorobiphenyl 0.016966586999522113 2 +trans-Cyfluthrin_isomer1 2,3',4,4',5-Pentachlorobiphenyl 0.01479803522602944 3 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 2,3',4,4',5-Pentachlorobiphenyl 0.03517353654388164 13 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 2,3',4,4',5-Pentachlorobiphenyl 0.04090533415224805 15 +Estragole 2,3',4,4',5-Pentachlorobiphenyl 0.008193672576698213 2 +Benzyl benzoate 2,3',4,4',5-Pentachlorobiphenyl 0.0005384750894438463 1 +Camphor 2,3',4,4',5-Pentachlorobiphenyl 0.003104131518751829 1 +Eucalyptol 2,3',4,4',5-Pentachlorobiphenyl 0.0010122616231509646 1 +Limonene 2,3',4,4',5-Pentachlorobiphenyl 0.0002694926663508183 1 +delta-Iraldeine 2,3',4,4',5-Pentachlorobiphenyl 0.000424801347989434 1 +Safrole 2,3',4,4',5-Pentachlorobiphenyl 0.009589256060502387 2 +Cashmeran 2,3',4,4',5-Pentachlorobiphenyl 0.0026788760200147956 2 +Iprovalicarb isomer 2 2,3',4,4',5-Pentachlorobiphenyl 0.01700004136378831 8 +Thiobencarb 2,3',4,4',5-Pentachlorobiphenyl 0.0015258405069180927 3 +Isoprocarb 2,3',4,4',5-Pentachlorobiphenyl 0.03528322290247131 3 +Linuron 2,3',4,4',5-Pentachlorobiphenyl 0.02667316725358254 11 +Metobromuron 2,3',4,4',5-Pentachlorobiphenyl 0.0035826023315290436 5 +Monolinuron 2,3',4,4',5-Pentachlorobiphenyl 0.020086614320366514 2 +Benalaxyl 2,3',4,4',5-Pentachlorobiphenyl 0.0032196806551611505 2 +Benzoximate 2,3',4,4',5-Pentachlorobiphenyl 0.007721702432947349 4 +Boscalid 2,3',4,4',5-Pentachlorobiphenyl 0.0016785034342207906 3 +Myclobutanil 2,3',4,4',5-Pentachlorobiphenyl 0.009057391511289111 4 +Oxadixyl 2,3',4,4',5-Pentachlorobiphenyl 0.00025640740572540125 1 +Picoxystrobin 2,3',4,4',5-Pentachlorobiphenyl 0.010191761663924905 2 +Terbumeton 2,3',4,4',5-Pentachlorobiphenyl 0.0004331370311234728 1 +Rotenone 2,3',4,4',5-Pentachlorobiphenyl 0.0019006830494641097 3 +Enilconazole 2,3',4,4',5-Pentachlorobiphenyl 0.006217251112858462 6 +Bupirimate 2,3',4,4',5-Pentachlorobiphenyl 0.0007111027168279183 1 +Buprofezin 2,3',4,4',5-Pentachlorobiphenyl 0.0010668458433127643 1 +Carboxin 2,3',4,4',5-Pentachlorobiphenyl 0.0003862178465716639 1 +Ethofumesate 2,3',4,4',5-Pentachlorobiphenyl 0.0028402681909919765 2 +Fenamidone 2,3',4,4',5-Pentachlorobiphenyl 0.0008768839784626263 2 +Perylene 2,2',3,4,4',5'-Hexachlorobiphenyl 0.0005077696302166955 1 +Anthracene 2,2',3,4,4',5'-Hexachlorobiphenyl 0.0012510874458096905 1 +para-Terphenyl 2,2',3,4,4',5'-Hexachlorobiphenyl 0.002706064983189455 2 +Benzo[b]naphtho[2,1-d]thiophene 2,2',3,4,4',5'-Hexachlorobiphenyl 0.05149937302676874 6 +2,3-Benzofluorene 2,2',3,4,4',5'-Hexachlorobiphenyl 0.0014954638920822898 1 +Benzofluoranthene 2,2',3,4,4',5'-Hexachlorobiphenyl 0.002678096156607413 2 +Benzo(k)fluoranthene 2,2',3,4,4',5'-Hexachlorobiphenyl 0.0004963211795046346 1 +Dibenzanthracene 2,2',3,4,4',5'-Hexachlorobiphenyl 0.0011178660221692392 1 +Benzophenone 2,2',3,4,4',5'-Hexachlorobiphenyl 0.0037281646928297107 3 +4-Methylbenzophenone 2,2',3,4,4',5'-Hexachlorobiphenyl 0.006807120920937916 5 +2,4,6-Tribromophenol 2,2',3,4,4',5'-Hexachlorobiphenyl 0.03250273639637616 10 +2,6-Dichloro-4-nitroaniline 2,2',3,4,4',5'-Hexachlorobiphenyl 0.01599927524589099 8 +1-Methylphenanthrene 2,2',3,4,4',5'-Hexachlorobiphenyl 0.002017911404215749 2 +Triclosan 2,2',3,4,4',5'-Hexachlorobiphenyl 0.5714764780927583 21 +Drometrizole 2,2',3,4,4',5'-Hexachlorobiphenyl 0.05518986815396287 3 +Enzacamene 2,2',3,4,4',5'-Hexachlorobiphenyl 0.012637020064679401 6 +1,2,7,9-Tetrachlorodibenzofuran 2,2',3,4,4',5'-Hexachlorobiphenyl 0.0416383844793808 10 +2,2',3,4,5,5',6-Heptachlorobiphenyl 2,2',3,4,4',5'-Hexachlorobiphenyl 0.8965851688684018 49 +2,4,6-Trichlorobiphenyl 2,2',3,4,4',5'-Hexachlorobiphenyl 0.6971575322640161 12 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl 2,2',3,4,4',5'-Hexachlorobiphenyl 0.5721009728408508 37 +Mirex 2,2',3,4,4',5'-Hexachlorobiphenyl 0.011953437487995685 14 +beta-Hexachlorocyclohexane 2,2',3,4,4',5'-Hexachlorobiphenyl 0.0006287531058035628 1 +epsilon-Hexachlorocyclohexane 2,2',3,4,4',5'-Hexachlorobiphenyl 0.0001839466159806071 1 +Pentachlorobenzene 2,2',3,4,4',5'-Hexachlorobiphenyl 0.5767348799698256 24 +Hexachlorobenzene 2,2',3,4,4',5'-Hexachlorobiphenyl 0.7327263271794349 25 +2,4'-Dichlorodiphenyldichloroethylene 2,2',3,4,4',5'-Hexachlorobiphenyl 0.8601258735913946 22 +2,4'-Dichlorodiphenyltrichloroethane 2,2',3,4,4',5'-Hexachlorobiphenyl 0.0019828659052446066 5 +1,2,7,9-Tetrachlorodibenzo-p-dioxin 2,2',3,4,4',5'-Hexachlorobiphenyl 0.07360959497456566 16 +2,4,4'-Trichlorobiphenyl 2,2',3,4,4',5'-Hexachlorobiphenyl 0.6829754083852418 10 +2,2',4,5,5'-Pentachlorobiphenyl 2,2',3,4,4',5'-Hexachlorobiphenyl 0.9441385033333646 43 +2,3',4,4',5-Pentachlorobiphenyl 2,2',3,4,4',5'-Hexachlorobiphenyl 0.9113779966085503 35 +2,2',3,4,4',5'-Hexachlorobiphenyl 2,2',3,4,4',5'-Hexachlorobiphenyl 1.0 85 +2,2',4,4',5,5'-Hexachlorobiphenyl 2,2',3,4,4',5'-Hexachlorobiphenyl 0.006444744223256808 18 +2,2',3,4,4',5,5'-Heptachlorobiphenyl 2,2',3,4,4',5'-Hexachlorobiphenyl 0.9352755899262079 59 +2,2',5,5'-Tetrachlorobiphenyl 2,2',3,4,4',5'-Hexachlorobiphenyl 0.8509696328357519 24 +2,3',4,6-Tetrachlorobiphenyl 2,2',3,4,4',5'-Hexachlorobiphenyl 0.8349855732585967 19 +2,3',5',6-Tetrachlorobiphenyl 2,2',3,4,4',5'-Hexachlorobiphenyl 0.8687617879906963 20 +2,2',3,4',5-Pentachlorobiphenyl 2,2',3,4,4',5'-Hexachlorobiphenyl 0.9324614264113015 46 +2,3,3',4,5-Pentachlorobiphenyl 2,2',3,4,4',5'-Hexachlorobiphenyl 0.9225374464047382 34 +3,3',4,5,5'-Pentachlorobiphenyl 2,2',3,4,4',5'-Hexachlorobiphenyl 0.9128556844979023 33 +2,3',4,4',5',6-Hexachlorobiphenyl 2,2',3,4,4',5'-Hexachlorobiphenyl 0.9850697613876546 70 +2,3,3',4,5,6-Hexachlorobiphenyl 2,2',3,4,4',5'-Hexachlorobiphenyl 0.9748103725611238 65 +2,3,3',4',5',6-Hexachlorobiphenyl 2,2',3,4,4',5'-Hexachlorobiphenyl 0.9828222994285938 73 +2,3,3',4',5,6-Hexachlorobiphenyl 2,2',3,4,4',5'-Hexachlorobiphenyl 0.9608636317106162 49 +2,3,3',4',5,5',6-Heptachlorobiphenyl 2,2',3,4,4',5'-Hexachlorobiphenyl 0.9123740325736371 52 +cis-Prallethrin 2,2',3,4,4',5'-Hexachlorobiphenyl 0.005021334395746942 9 +trans-Prallethrin 2,2',3,4,4',5'-Hexachlorobiphenyl 0.04328962739442617 6 +trans-Resmethrin 2,2',3,4,4',5'-Hexachlorobiphenyl 0.02862391481367022 18 +cis-Tetramethrin 2,2',3,4,4',5'-Hexachlorobiphenyl 0.001466185454669519 2 +trans-Tetramethrin 2,2',3,4,4',5'-Hexachlorobiphenyl 0.002139813993667054 1 +Bifenthrin 2,2',3,4,4',5'-Hexachlorobiphenyl 0.00232740853208565 2 +cis-Phenothrin 2,2',3,4,4',5'-Hexachlorobiphenyl 0.014338852247580094 15 +trans-Phenothrin 2,2',3,4,4',5'-Hexachlorobiphenyl 0.010195606127869664 13 +trans-Cyphenothrin 2,2',3,4,4',5'-Hexachlorobiphenyl 0.0002640118788586339 1 +Chlorpyrifos oxon 2,2',3,4,4',5'-Hexachlorobiphenyl 0.18225408363940324 18 +Transfluthrin 2,2',3,4,4',5'-Hexachlorobiphenyl 0.0011386881532267864 1 +cis-Permethrin 2,2',3,4,4',5'-Hexachlorobiphenyl 0.0001943232454233891 1 +trans-Permethrin 2,2',3,4,4',5'-Hexachlorobiphenyl 0.00015904406496371448 1 +cis-Allethrin 2,2',3,4,4',5'-Hexachlorobiphenyl 0.00675703669831969 7 +trans-Allethrin 2,2',3,4,4',5'-Hexachlorobiphenyl 0.016901003779223354 5 +cis-Cypermethrin_isomer1 2,2',3,4,4',5'-Hexachlorobiphenyl 0.0013011547432173216 2 +trans-Cypermethrin_isomer1 2,2',3,4,4',5'-Hexachlorobiphenyl 0.001747965204443268 3 +cis-Cypermethrin_isomer2 2,2',3,4,4',5'-Hexachlorobiphenyl 8.035164101568952e-05 1 +trans-Cypermethrin_isomer2 2,2',3,4,4',5'-Hexachlorobiphenyl 0.006279075717131612 8 +cis-Cyfluthrin_isomer1 2,2',3,4,4',5'-Hexachlorobiphenyl 0.001836790556671297 4 +trans-Cyfluthrin_isomer1 2,2',3,4,4',5'-Hexachlorobiphenyl 0.0006996509103575553 3 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 2,2',3,4,4',5'-Hexachlorobiphenyl 0.061669872535823615 23 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 2,2',3,4,4',5'-Hexachlorobiphenyl 0.07320290281702402 27 +Estragole 2,2',3,4,4',5'-Hexachlorobiphenyl 0.10269885809881901 5 +Benzyl benzoate 2,2',3,4,4',5'-Hexachlorobiphenyl 0.00019616311948038076 1 +Benzyl cinnamate 2,2',3,4,4',5'-Hexachlorobiphenyl 0.0007122975877855243 1 +Camphor 2,2',3,4,4',5'-Hexachlorobiphenyl 0.0022973644439990295 1 +Eucalyptol 2,2',3,4,4',5'-Hexachlorobiphenyl 0.017702236341128122 2 +Limonene 2,2',3,4,4',5'-Hexachlorobiphenyl 0.01581473933834885 4 +delta-Iraldeine 2,2',3,4,4',5'-Hexachlorobiphenyl 0.004269053129277965 3 +Safrole 2,2',3,4,4',5'-Hexachlorobiphenyl 0.07691875042014486 5 +Cashmeran 2,2',3,4,4',5'-Hexachlorobiphenyl 0.02738262462581359 5 +Phantolide 2,2',3,4,4',5'-Hexachlorobiphenyl 0.0014983645765719049 1 +Iprovalicarb isomer 2 2,2',3,4,4',5'-Hexachlorobiphenyl 0.019390320912912165 8 +Propoxur 2,2',3,4,4',5'-Hexachlorobiphenyl 0.00043155055557953686 1 +Pyraclostrobin 2,2',3,4,4',5'-Hexachlorobiphenyl 0.0005147836106825928 1 +Thiobencarb 2,2',3,4,4',5'-Hexachlorobiphenyl 0.013707046385252318 3 +Isoprocarb 2,2',3,4,4',5'-Hexachlorobiphenyl 0.028853788487893585 3 +Linuron 2,2',3,4,4',5'-Hexachlorobiphenyl 0.02564622125543614 13 +Metobromuron 2,2',3,4,4',5'-Hexachlorobiphenyl 0.004009685475384059 8 +Monolinuron 2,2',3,4,4',5'-Hexachlorobiphenyl 0.02479608576504312 4 +Benalaxyl 2,2',3,4,4',5'-Hexachlorobiphenyl 0.001841463147867013 2 +Benzoximate 2,2',3,4,4',5'-Hexachlorobiphenyl 0.00045989782231789706 3 +Boscalid 2,2',3,4,4',5'-Hexachlorobiphenyl 0.021294738556547507 6 +Myclobutanil 2,2',3,4,4',5'-Hexachlorobiphenyl 0.00804477260666153 4 +Oxadixyl 2,2',3,4,4',5'-Hexachlorobiphenyl 0.00015518012913508065 1 +Picoxystrobin 2,2',3,4,4',5'-Hexachlorobiphenyl 0.011803103790890645 3 +Terbumeton 2,2',3,4,4',5'-Hexachlorobiphenyl 0.001324753248891383 2 +Rotenone 2,2',3,4,4',5'-Hexachlorobiphenyl 0.0027835257631809458 3 +Enilconazole 2,2',3,4,4',5'-Hexachlorobiphenyl 0.0024755448821427175 3 +Bupirimate 2,2',3,4,4',5'-Hexachlorobiphenyl 0.00035438681116158397 1 +Buprofezin 2,2',3,4,4',5'-Hexachlorobiphenyl 0.00038864529247779303 1 +Carboxin 2,2',3,4,4',5'-Hexachlorobiphenyl 0.00014069675472033757 1 +Ethofumesate 2,2',3,4,4',5'-Hexachlorobiphenyl 0.0038984881095892186 3 +Fenamidone 2,2',3,4,4',5'-Hexachlorobiphenyl 0.002078720093069269 3 +Perylene 2,2',4,4',5,5'-Hexachlorobiphenyl 0.07521910915424485 4 +Phenanthrene 2,2',4,4',5,5'-Hexachlorobiphenyl 0.041420121381009554 4 +Anthracene 2,2',4,4',5,5'-Hexachlorobiphenyl 0.042613612317231646 4 +Acenaphthene 2,2',4,4',5,5'-Hexachlorobiphenyl 0.029393679758551946 3 +Fluoranthene 2,2',4,4',5,5'-Hexachlorobiphenyl 0.04811246504064735 3 +Pyrene 2,2',4,4',5,5'-Hexachlorobiphenyl 0.04732570620201412 3 +para-Terphenyl 2,2',4,4',5,5'-Hexachlorobiphenyl 0.10274687242799874 5 +Benzo[b]naphtho[2,1-d]thiophene 2,2',4,4',5,5'-Hexachlorobiphenyl 0.09341229835040049 5 +2,3-Benzofluorene 2,2',4,4',5,5'-Hexachlorobiphenyl 0.010110623520473748 4 +Benzofluoranthene 2,2',4,4',5,5'-Hexachlorobiphenyl 0.03321761366048539 2 +Benzo(k)fluoranthene 2,2',4,4',5,5'-Hexachlorobiphenyl 0.0653118645334043 3 +Indeno[1,2,3-cd]pyrene 2,2',4,4',5,5'-Hexachlorobiphenyl 0.06139734009106189 4 +Dibenzanthracene 2,2',4,4',5,5'-Hexachlorobiphenyl 0.07301952711955365 3 +Benzophenone 2,2',4,4',5,5'-Hexachlorobiphenyl 0.0009878996634264578 3 +4-Methylbenzophenone 2,2',4,4',5,5'-Hexachlorobiphenyl 0.004403262101749288 2 +2,4,6-Tribromophenol 2,2',4,4',5,5'-Hexachlorobiphenyl 0.20337813822351672 19 +2,6-Dichloro-4-nitroaniline 2,2',4,4',5,5'-Hexachlorobiphenyl 0.062487592063926845 7 +1-Methylphenanthrene 2,2',4,4',5,5'-Hexachlorobiphenyl 0.028771168011141067 7 +Triclosan 2,2',4,4',5,5'-Hexachlorobiphenyl 0.015465395953026848 21 +Drometrizole 2,2',4,4',5,5'-Hexachlorobiphenyl 0.01581018989307706 2 +Enzacamene 2,2',4,4',5,5'-Hexachlorobiphenyl 0.04422247933369976 4 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 2,2',4,4',5,5'-Hexachlorobiphenyl 0.006145335906713064 2 +1,2,7,9-Tetrachlorodibenzofuran 2,2',4,4',5,5'-Hexachlorobiphenyl 0.01451214386542539 13 +2,2',3,4,5,5',6-Heptachlorobiphenyl 2,2',4,4',5,5'-Hexachlorobiphenyl 0.010243645495523352 25 +2,4,6-Trichlorobiphenyl 2,2',4,4',5,5'-Hexachlorobiphenyl 0.005615796079540945 7 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl 2,2',4,4',5,5'-Hexachlorobiphenyl 0.014297193271004864 21 +Mirex 2,2',4,4',5,5'-Hexachlorobiphenyl 0.018905731792470102 15 +beta-Hexachlorocyclohexane 2,2',4,4',5,5'-Hexachlorobiphenyl 4.3902343314059955e-05 1 +Lindane 2,2',4,4',5,5'-Hexachlorobiphenyl 3.7991636668968735e-05 1 +epsilon-Hexachlorocyclohexane 2,2',4,4',5,5'-Hexachlorobiphenyl 0.00017714672209434532 2 +Pentachlorobenzene 2,2',4,4',5,5'-Hexachlorobiphenyl 0.040558226875602135 10 +Hexachlorobenzene 2,2',4,4',5,5'-Hexachlorobiphenyl 0.01661349773248836 15 +2,4'-Dichlorodiphenyldichloroethylene 2,2',4,4',5,5'-Hexachlorobiphenyl 0.003293607520865014 9 +2,4'-Dichlorodiphenyldichloroethane 2,2',4,4',5,5'-Hexachlorobiphenyl 0.004503355103238155 3 +2,4'-Dichlorodiphenyltrichloroethane 2,2',4,4',5,5'-Hexachlorobiphenyl 0.057944033722228734 31 +1,2,7,9-Tetrachlorodibenzo-p-dioxin 2,2',4,4',5,5'-Hexachlorobiphenyl 0.02524228832401061 18 +2,4,4'-Trichlorobiphenyl 2,2',4,4',5,5'-Hexachlorobiphenyl 0.0030293712484971373 6 +2,2',4,5,5'-Pentachlorobiphenyl 2,2',4,4',5,5'-Hexachlorobiphenyl 0.0035687881361678017 10 +2,3',4,4',5-Pentachlorobiphenyl 2,2',4,4',5,5'-Hexachlorobiphenyl 0.004599898597343026 7 +2,2',3,4,4',5'-Hexachlorobiphenyl 2,2',4,4',5,5'-Hexachlorobiphenyl 0.006444744223256808 18 +2,2',4,4',5,5'-Hexachlorobiphenyl 2,2',4,4',5,5'-Hexachlorobiphenyl 1.0 118 +2,2',3,4,4',5,5'-Heptachlorobiphenyl 2,2',4,4',5,5'-Hexachlorobiphenyl 0.013711494889810213 32 +2,2',5,5'-Tetrachlorobiphenyl 2,2',4,4',5,5'-Hexachlorobiphenyl 0.0032851524642738823 9 +2,3',4,6-Tetrachlorobiphenyl 2,2',4,4',5,5'-Hexachlorobiphenyl 0.004424030124141476 11 +2,3',5',6-Tetrachlorobiphenyl 2,2',4,4',5,5'-Hexachlorobiphenyl 0.0022943862003299295 7 +2,2',3,4',5-Pentachlorobiphenyl 2,2',4,4',5,5'-Hexachlorobiphenyl 0.0038591714569741415 12 +2,3,3',4,5-Pentachlorobiphenyl 2,2',4,4',5,5'-Hexachlorobiphenyl 0.004153855262614049 8 +3,3',4,5,5'-Pentachlorobiphenyl 2,2',4,4',5,5'-Hexachlorobiphenyl 0.004464531770457191 8 +2,3',4,4',5',6-Hexachlorobiphenyl 2,2',4,4',5,5'-Hexachlorobiphenyl 0.009747819129256107 21 +2,3,3',4,5,6-Hexachlorobiphenyl 2,2',4,4',5,5'-Hexachlorobiphenyl 0.008249414943637302 20 +2,3,3',4',5',6-Hexachlorobiphenyl 2,2',4,4',5,5'-Hexachlorobiphenyl 0.009993029687604094 22 +2,3,3',4',5,6-Hexachlorobiphenyl 2,2',4,4',5,5'-Hexachlorobiphenyl 0.008250438021594676 15 +2,3,3',4',5,5',6-Heptachlorobiphenyl 2,2',4,4',5,5'-Hexachlorobiphenyl 0.014408238131069824 29 +cis-Prallethrin 2,2',4,4',5,5'-Hexachlorobiphenyl 0.016570048288067095 11 +trans-Prallethrin 2,2',4,4',5,5'-Hexachlorobiphenyl 0.012598117223228159 6 +trans-Resmethrin 2,2',4,4',5,5'-Hexachlorobiphenyl 0.035407316544381014 25 +cis-Tetramethrin 2,2',4,4',5,5'-Hexachlorobiphenyl 0.011390403053609726 7 +trans-Tetramethrin 2,2',4,4',5,5'-Hexachlorobiphenyl 0.007671938772299916 5 +Bifenthrin 2,2',4,4',5,5'-Hexachlorobiphenyl 0.008317392628536256 4 +Fenpropathrin 2,2',4,4',5,5'-Hexachlorobiphenyl 0.0018262734961563218 1 +cis-Phenothrin 2,2',4,4',5,5'-Hexachlorobiphenyl 0.05362317674347167 17 +trans-Phenothrin 2,2',4,4',5,5'-Hexachlorobiphenyl 0.055637528657780405 18 +trans-Cyphenothrin 2,2',4,4',5,5'-Hexachlorobiphenyl 8.544392729526483e-05 1 +Deltamethrin 2,2',4,4',5,5'-Hexachlorobiphenyl 0.0012048260401045514 2 +Chlorpyrifos oxon 2,2',4,4',5,5'-Hexachlorobiphenyl 0.10394902139677997 20 +Transfluthrin 2,2',4,4',5,5'-Hexachlorobiphenyl 0.0034393875528529873 5 +cis-Permethrin 2,2',4,4',5,5'-Hexachlorobiphenyl 0.0007810244598898537 2 +trans-Permethrin 2,2',4,4',5,5'-Hexachlorobiphenyl 0.0009490675482231752 2 +cis-Allethrin 2,2',4,4',5,5'-Hexachlorobiphenyl 0.02254703150653595 17 +trans-Allethrin 2,2',4,4',5,5'-Hexachlorobiphenyl 0.004544341027710966 7 +cis-Cypermethrin_isomer1 2,2',4,4',5,5'-Hexachlorobiphenyl 0.003083710444638721 6 +trans-Cypermethrin_isomer1 2,2',4,4',5,5'-Hexachlorobiphenyl 0.0070783174622781895 2 +cis-Cypermethrin_isomer2 2,2',4,4',5,5'-Hexachlorobiphenyl 0.0037440745208052895 7 +trans-Cypermethrin_isomer2 2,2',4,4',5,5'-Hexachlorobiphenyl 0.006725812937401902 11 +cis-Cyfluthrin_isomer1 2,2',4,4',5,5'-Hexachlorobiphenyl 0.00253623645644178 4 +trans-Cyfluthrin_isomer1 2,2',4,4',5,5'-Hexachlorobiphenyl 0.0009332022606898163 2 +cis-Cyfluthrin_isomer2 2,2',4,4',5,5'-Hexachlorobiphenyl 0.001375503454367576 3 +trans-Cyfluthrin_Isomer2 2,2',4,4',5,5'-Hexachlorobiphenyl 0.0007722778329138658 2 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 2,2',4,4',5,5'-Hexachlorobiphenyl 0.02505382806957085 23 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 2,2',4,4',5,5'-Hexachlorobiphenyl 0.07259426297081495 31 +Estragole 2,2',4,4',5,5'-Hexachlorobiphenyl 0.04950556355527556 5 +Benzyl benzoate 2,2',4,4',5,5'-Hexachlorobiphenyl 0.018630768924663473 2 +Benzyl cinnamate 2,2',4,4',5,5'-Hexachlorobiphenyl 0.03489598752448985 2 +Camphor 2,2',4,4',5,5'-Hexachlorobiphenyl 0.03874254570256041 4 +Eucalyptol 2,2',4,4',5,5'-Hexachlorobiphenyl 0.04572527642842376 3 +Limonene 2,2',4,4',5,5'-Hexachlorobiphenyl 0.12410274387160589 4 +Isomethyl-alpha-ionone 2,2',4,4',5,5'-Hexachlorobiphenyl 0.0026085367531235803 1 +delta-Iraldeine 2,2',4,4',5,5'-Hexachlorobiphenyl 0.0005863564378650098 1 +Safrole 2,2',4,4',5,5'-Hexachlorobiphenyl 0.004475266007985015 3 +Cashmeran 2,2',4,4',5,5'-Hexachlorobiphenyl 0.07971916446514556 2 +Celestolide 2,2',4,4',5,5'-Hexachlorobiphenyl 0.0032892217073651935 1 +Iprovalicarb isomer 2 2,2',4,4',5,5'-Hexachlorobiphenyl 0.04773131000266582 11 +Propham 2,2',4,4',5,5'-Hexachlorobiphenyl 0.016136412006411936 2 +Pyraclostrobin 2,2',4,4',5,5'-Hexachlorobiphenyl 0.0023398715198902687 3 +Isoprocarb 2,2',4,4',5,5'-Hexachlorobiphenyl 0.10604122756839224 3 +Linuron 2,2',4,4',5,5'-Hexachlorobiphenyl 0.008922076603808959 16 +Metobromuron 2,2',4,4',5,5'-Hexachlorobiphenyl 0.0011300410175280353 9 +Monolinuron 2,2',4,4',5,5'-Hexachlorobiphenyl 0.0014770807946401826 5 +Benzoximate 2,2',4,4',5,5'-Hexachlorobiphenyl 0.00027683606708356736 2 +Boscalid 2,2',4,4',5,5'-Hexachlorobiphenyl 0.0027705954199799495 7 +Myclobutanil 2,2',4,4',5,5'-Hexachlorobiphenyl 0.031222762842416714 3 +Oxadixyl 2,2',4,4',5,5'-Hexachlorobiphenyl 0.01551951347660607 1 +Terbumeton 2,2',4,4',5,5'-Hexachlorobiphenyl 0.002502937744957565 2 +Rotenone 2,2',4,4',5,5'-Hexachlorobiphenyl 0.0007319350158746077 3 +Enilconazole 2,2',4,4',5,5'-Hexachlorobiphenyl 0.0005270119392198691 4 +Acibenzolar-S-methyl 2,2',4,4',5,5'-Hexachlorobiphenyl 0.004160508007713025 2 +Bupirimate 2,2',4,4',5,5'-Hexachlorobiphenyl 0.08080468626921994 3 +Buprofezin 2,2',4,4',5,5'-Hexachlorobiphenyl 0.00025988672930554003 1 +Ethofumesate 2,2',4,4',5,5'-Hexachlorobiphenyl 0.0663460024179697 3 +Fenamidone 2,2',4,4',5,5'-Hexachlorobiphenyl 0.15068343708487614 5 +Perylene 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.0014636617538366383 2 +Phenanthrene 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.0024710004403069264 2 +Anthracene 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.004717500425204223 3 +Acenaphthene 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.0001960607138910452 1 +Fluoranthene 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.0007611473807255395 1 +Pyrene 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.000627899679455808 1 +para-Terphenyl 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.007619242445467781 4 +Benzo[b]naphtho[2,1-d]thiophene 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.05178589866577296 5 +2,3-Benzofluorene 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.0033992209805327723 3 +Benzofluoranthene 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.007119975030319096 4 +Benzo(k)fluoranthene 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.00248459246193105 3 +Indeno[1,2,3-cd]pyrene 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.0006509986828794137 1 +Dibenzanthracene 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.0029970884948745907 2 +Benzophenone 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.006104828377873458 4 +4-Methylbenzophenone 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.009167736189038576 4 +2,4,6-Tribromophenol 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.04188242300260232 16 +2,6-Dichloro-4-nitroaniline 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.02826512654930173 9 +1-Methylphenanthrene 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.005745346303961563 4 +Triclosan 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.4611869659901674 18 +Drometrizole 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.05418773078955093 3 +Enzacamene 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.014277779359114933 8 +1,2,7,9-Tetrachlorodibenzofuran 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.04605972588270846 13 +2,2',3,4,5,5',6-Heptachlorobiphenyl 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.9753498863020421 84 +2,4,6-Trichlorobiphenyl 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.5805879448992385 12 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.6140346125285668 57 +Mirex 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.007011477479210658 14 +beta-Hexachlorocyclohexane 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.0006359860618165683 2 +Pentachlorobenzene 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.5608913901302097 21 +Hexachlorobenzene 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.7467419102049166 24 +2,4'-Dichlorodiphenyldichloroethylene 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.7641798373838772 21 +2,4'-Dichlorodiphenyldichloroethane 2,2',3,4,4',5,5'-Heptachlorobiphenyl 9.151970464457896e-05 1 +2,4'-Dichlorodiphenyltrichloroethane 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.0027147453828233383 9 +1,2,7,9-Tetrachlorodibenzo-p-dioxin 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.07730435152682306 15 +2,4,4'-Trichlorobiphenyl 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.5660815511299122 10 +2,2',4,5,5'-Pentachlorobiphenyl 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.8722428914575099 35 +2,3',4,4',5-Pentachlorobiphenyl 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.8320800417423494 26 +2,2',3,4,4',5'-Hexachlorobiphenyl 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.9352755899262079 59 +2,2',4,4',5,5'-Hexachlorobiphenyl 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.013711494889810213 32 +2,2',3,4,4',5,5'-Heptachlorobiphenyl 2,2',3,4,4',5,5'-Heptachlorobiphenyl 1.0 113 +2,2',5,5'-Tetrachlorobiphenyl 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.7611844227913049 22 +2,3',4,6-Tetrachlorobiphenyl 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.7347899407024437 19 +2,3',5',6-Tetrachlorobiphenyl 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.7708539655987829 18 +2,2',3,4',5-Pentachlorobiphenyl 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.8651091150398091 37 +2,3,3',4,5-Pentachlorobiphenyl 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.845550902643604 27 +3,3',4,5,5'-Pentachlorobiphenyl 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.8352306127688458 26 +2,3',4,4',5',6-Hexachlorobiphenyl 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.9249897820680306 61 +2,3,3',4,5,6-Hexachlorobiphenyl 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.9222123448774304 58 +2,3,3',4',5',6-Hexachlorobiphenyl 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.9235982049903578 61 +2,3,3',4',5,6-Hexachlorobiphenyl 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.8969912622071751 43 +2,3,3',4',5,5',6-Heptachlorobiphenyl 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.976208506909709 92 +cis-Prallethrin 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.0060401317768678684 9 +trans-Prallethrin 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.03672905727843496 7 +trans-Resmethrin 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.019067975355701296 21 +cis-Tetramethrin 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.0020759193435894753 4 +cis-Phenothrin 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.03923566501409712 20 +trans-Phenothrin 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.033609960140729624 17 +trans-Cyphenothrin 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.00606200745234444 2 +Deltamethrin 2,2',3,4,4',5,5'-Heptachlorobiphenyl 8.349157706217078e-05 1 +Chlorpyrifos oxon 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.2596229178762735 23 +Transfluthrin 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.0014869043062233005 1 +cis-Permethrin 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.0018447127680138705 2 +trans-Permethrin 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.001910754651025184 2 +cis-Allethrin 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.009336236988763902 11 +trans-Allethrin 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.004758621353001777 6 +cis-Cypermethrin_isomer1 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.0008847822750449954 3 +trans-Cypermethrin_isomer1 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.0034514891132074476 5 +cis-Cypermethrin_isomer2 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.0001303172735779344 1 +trans-Cypermethrin_isomer2 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.00645822093050123 9 +cis-Cyfluthrin_isomer1 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.017428736453765355 4 +trans-Cyfluthrin_isomer1 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.015505363506760825 2 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.07253467161555568 37 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.06495039281321137 45 +Estragole 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.11923273736056167 6 +Benzyl cinnamate 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.0006618505531315114 1 +Camphor 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.0017448006266173465 1 +Eucalyptol 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.022466445239510684 3 +Coumarin 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.0070232867321935325 2 +Limonene 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.02203114739569096 5 +delta-Iraldeine 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.007728647144635443 4 +Safrole 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.1017665223346488 7 +Cashmeran 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.029032798749006508 6 +Phantolide 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.00195657145890539 1 +Iprovalicarb isomer 2 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.036579891522938335 10 +Propoxur 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.0007583505199632853 1 +Pyraclostrobin 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.001302688567500359 1 +Thiobencarb 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.01413713943865387 3 +Isoprocarb 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.023377269888168975 3 +Linuron 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.028779674544305 12 +Metobromuron 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.004928117013561577 9 +Monolinuron 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.02787377874606952 4 +Benalaxyl 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.0008979617719859008 1 +Benzoximate 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.0015111663311204334 2 +Boscalid 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.01977478686567503 5 +Myclobutanil 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.007315438328449783 3 +Picoxystrobin 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.019810192271744353 2 +Terbumeton 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.001929805382808392 2 +Rotenone 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.0006136710655687963 5 +Enilconazole 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.0029792101611572906 4 +Bupirimate 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.0002323416281407549 1 +Buprofezin 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.00015680051055230344 1 +Ethofumesate 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.0008061383383091081 1 +Fenamidone 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.004534614144447201 6 +Perylene 2,2',5,5'-Tetrachlorobiphenyl 0.00042116604751712907 1 +Anthracene 2,2',5,5'-Tetrachlorobiphenyl 0.00037127522110353355 1 +para-Terphenyl 2,2',5,5'-Tetrachlorobiphenyl 0.0013128561678728988 2 +Benzo[b]naphtho[2,1-d]thiophene 2,2',5,5'-Tetrachlorobiphenyl 0.07952786275014005 6 +2,3-Benzofluorene 2,2',5,5'-Tetrachlorobiphenyl 0.0004437968657145823 1 +Benzofluoranthene 2,2',5,5'-Tetrachlorobiphenyl 0.0011881114754184777 2 +Benzo(k)fluoranthene 2,2',5,5'-Tetrachlorobiphenyl 0.00041167020836161344 1 +Indeno[1,2,3-cd]pyrene 2,2',5,5'-Tetrachlorobiphenyl 0.0015802691971698287 1 +Dibenzanthracene 2,2',5,5'-Tetrachlorobiphenyl 0.0009272063278179762 1 +Benzophenone 2,2',5,5'-Tetrachlorobiphenyl 0.0023158380883554525 3 +4-Methylbenzophenone 2,2',5,5'-Tetrachlorobiphenyl 0.005418703121131172 4 +2,4,6-Tribromophenol 2,2',5,5'-Tetrachlorobiphenyl 0.02751283652196366 8 +2,6-Dichloro-4-nitroaniline 2,2',5,5'-Tetrachlorobiphenyl 0.01033772279883704 8 +1-Methylphenanthrene 2,2',5,5'-Tetrachlorobiphenyl 0.0006877083296611498 2 +Triclosan 2,2',5,5'-Tetrachlorobiphenyl 0.691269802377358 21 +Drometrizole 2,2',5,5'-Tetrachlorobiphenyl 0.0632724978319471 3 +Enzacamene 2,2',5,5'-Tetrachlorobiphenyl 0.016915317111240488 6 +1,2,7,9-Tetrachlorodibenzofuran 2,2',5,5'-Tetrachlorobiphenyl 0.057237522826139586 11 +2,2',3,4,5,5',6-Heptachlorobiphenyl 2,2',5,5'-Tetrachlorobiphenyl 0.7309513871970654 20 +2,4,6-Trichlorobiphenyl 2,2',5,5'-Tetrachlorobiphenyl 0.8624927638667467 22 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl 2,2',5,5'-Tetrachlorobiphenyl 0.42325943102048 19 +Mirex 2,2',5,5'-Tetrachlorobiphenyl 0.004746231566342102 6 +beta-Hexachlorocyclohexane 2,2',5,5'-Tetrachlorobiphenyl 0.0005852060149617447 3 +Pentachlorobenzene 2,2',5,5'-Tetrachlorobiphenyl 0.6146755333423075 20 +Hexachlorobenzene 2,2',5,5'-Tetrachlorobiphenyl 0.7123672325231798 15 +2,4'-Dichlorodiphenyldichloroethylene 2,2',5,5'-Tetrachlorobiphenyl 0.9037640688926135 28 +2,4'-Dichlorodiphenyldichloroethane 2,2',5,5'-Tetrachlorobiphenyl 0.00034216183961345364 1 +2,4'-Dichlorodiphenyltrichloroethane 2,2',5,5'-Tetrachlorobiphenyl 0.027489142564690847 8 +1,2,7,9-Tetrachlorodibenzo-p-dioxin 2,2',5,5'-Tetrachlorobiphenyl 0.12380851133710481 7 +2,4,4'-Trichlorobiphenyl 2,2',5,5'-Tetrachlorobiphenyl 0.8299641128943893 19 +2,2',4,5,5'-Pentachlorobiphenyl 2,2',5,5'-Tetrachlorobiphenyl 0.9452605960535461 39 +2,3',4,4',5-Pentachlorobiphenyl 2,2',5,5'-Tetrachlorobiphenyl 0.8557982561458889 29 +2,2',3,4,4',5'-Hexachlorobiphenyl 2,2',5,5'-Tetrachlorobiphenyl 0.8509696328357519 24 +2,2',4,4',5,5'-Hexachlorobiphenyl 2,2',5,5'-Tetrachlorobiphenyl 0.0032851524642738823 9 +2,2',3,4,4',5,5'-Heptachlorobiphenyl 2,2',5,5'-Tetrachlorobiphenyl 0.7611844227913049 22 +2,2',5,5'-Tetrachlorobiphenyl 2,2',5,5'-Tetrachlorobiphenyl 1.0 62 +2,3',4,6-Tetrachlorobiphenyl 2,2',5,5'-Tetrachlorobiphenyl 0.9279241954333056 47 +2,3',5',6-Tetrachlorobiphenyl 2,2',5,5'-Tetrachlorobiphenyl 0.9595885524408313 43 +2,2',3,4',5-Pentachlorobiphenyl 2,2',5,5'-Tetrachlorobiphenyl 0.9519149539452869 39 +2,3,3',4,5-Pentachlorobiphenyl 2,2',5,5'-Tetrachlorobiphenyl 0.8662466869923112 28 +3,3',4,5,5'-Pentachlorobiphenyl 2,2',5,5'-Tetrachlorobiphenyl 0.8454795266418706 27 +2,3',4,4',5',6-Hexachlorobiphenyl 2,2',5,5'-Tetrachlorobiphenyl 0.7986395397742367 22 +2,3,3',4,5,6-Hexachlorobiphenyl 2,2',5,5'-Tetrachlorobiphenyl 0.7968496509294918 30 +2,3,3',4',5',6-Hexachlorobiphenyl 2,2',5,5'-Tetrachlorobiphenyl 0.7895128597342054 24 +2,3,3',4',5,6-Hexachlorobiphenyl 2,2',5,5'-Tetrachlorobiphenyl 0.7783516842422964 15 +2,3,3',4',5,5',6-Heptachlorobiphenyl 2,2',5,5'-Tetrachlorobiphenyl 0.6903330009006515 20 +cis-Prallethrin 2,2',5,5'-Tetrachlorobiphenyl 0.04397318119980953 20 +trans-Prallethrin 2,2',5,5'-Tetrachlorobiphenyl 0.008261710621601874 14 +trans-Resmethrin 2,2',5,5'-Tetrachlorobiphenyl 0.015267347768118998 11 +cis-Tetramethrin 2,2',5,5'-Tetrachlorobiphenyl 0.03434572301144769 5 +trans-Tetramethrin 2,2',5,5'-Tetrachlorobiphenyl 0.03589167662570932 7 +Bifenthrin 2,2',5,5'-Tetrachlorobiphenyl 0.0005628124979935698 1 +cis-Phenothrin 2,2',5,5'-Tetrachlorobiphenyl 0.04163210299478921 14 +trans-Phenothrin 2,2',5,5'-Tetrachlorobiphenyl 0.038243501985631256 14 +Chlorpyrifos oxon 2,2',5,5'-Tetrachlorobiphenyl 0.05470919403084141 15 +Transfluthrin 2,2',5,5'-Tetrachlorobiphenyl 0.0010779182776093825 2 +cis-Permethrin 2,2',5,5'-Tetrachlorobiphenyl 0.04160498706143725 4 +trans-Permethrin 2,2',5,5'-Tetrachlorobiphenyl 0.040281073542247456 4 +cis-Allethrin 2,2',5,5'-Tetrachlorobiphenyl 0.04324432572790199 16 +trans-Allethrin 2,2',5,5'-Tetrachlorobiphenyl 0.014609797773140152 10 +cis-Cypermethrin_isomer1 2,2',5,5'-Tetrachlorobiphenyl 0.0009772844983703516 2 +trans-Cypermethrin_isomer1 2,2',5,5'-Tetrachlorobiphenyl 0.002601887146768074 5 +cis-Cypermethrin_isomer2 2,2',5,5'-Tetrachlorobiphenyl 0.001601039807308576 6 +trans-Cypermethrin_isomer2 2,2',5,5'-Tetrachlorobiphenyl 0.003701526252007989 6 +cis-Cyfluthrin_isomer1 2,2',5,5'-Tetrachlorobiphenyl 0.001104440279881497 3 +trans-Cyfluthrin_isomer1 2,2',5,5'-Tetrachlorobiphenyl 0.0004008809315960976 1 +cis-Cyfluthrin_isomer2 2,2',5,5'-Tetrachlorobiphenyl 0.0009519261875319616 1 +trans-Cyfluthrin_Isomer2 2,2',5,5'-Tetrachlorobiphenyl 0.0007032371569770416 3 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 2,2',5,5'-Tetrachlorobiphenyl 0.07462912254091043 14 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 2,2',5,5'-Tetrachlorobiphenyl 0.04867744180824613 14 +Estragole 2,2',5,5'-Tetrachlorobiphenyl 0.13533567773045405 5 +Benzyl benzoate 2,2',5,5'-Tetrachlorobiphenyl 0.0002008400310938734 1 +Benzyl cinnamate 2,2',5,5'-Tetrachlorobiphenyl 0.0019800526919533192 1 +Camphor 2,2',5,5'-Tetrachlorobiphenyl 0.003063978855995587 1 +Eucalyptol 2,2',5,5'-Tetrachlorobiphenyl 0.020467404444902 2 +Limonene 2,2',5,5'-Tetrachlorobiphenyl 0.013065675403132656 4 +delta-Iraldeine 2,2',5,5'-Tetrachlorobiphenyl 0.0019882810285677386 3 +Safrole 2,2',5,5'-Tetrachlorobiphenyl 0.06550497678945129 5 +Cashmeran 2,2',5,5'-Tetrachlorobiphenyl 0.04206115431474483 5 +Phantolide 2,2',5,5'-Tetrachlorobiphenyl 0.0012362152392252823 1 +Iprovalicarb isomer 2 2,2',5,5'-Tetrachlorobiphenyl 0.013765578651878779 10 +Propoxur 2,2',5,5'-Tetrachlorobiphenyl 0.00012806780891039157 1 +Thiobencarb 2,2',5,5'-Tetrachlorobiphenyl 0.022107291984304726 4 +Isoprocarb 2,2',5,5'-Tetrachlorobiphenyl 0.03524584936001017 3 +Linuron 2,2',5,5'-Tetrachlorobiphenyl 0.02842282944191421 18 +Metobromuron 2,2',5,5'-Tetrachlorobiphenyl 0.02251519817276072 8 +Monolinuron 2,2',5,5'-Tetrachlorobiphenyl 0.013411921343990739 4 +Benalaxyl 2,2',5,5'-Tetrachlorobiphenyl 0.0017129146483228432 2 +Benzoximate 2,2',5,5'-Tetrachlorobiphenyl 0.008610557703666215 8 +Boscalid 2,2',5,5'-Tetrachlorobiphenyl 0.04973993620269476 7 +Myclobutanil 2,2',5,5'-Tetrachlorobiphenyl 0.007494822436846223 5 +Oxadixyl 2,2',5,5'-Tetrachlorobiphenyl 0.002382208071674563 3 +Picoxystrobin 2,2',5,5'-Tetrachlorobiphenyl 0.023916454345042 5 +Terbumeton 2,2',5,5'-Tetrachlorobiphenyl 0.0015257921311260967 2 +Rotenone 2,2',5,5'-Tetrachlorobiphenyl 0.0011418381248196302 4 +Enilconazole 2,2',5,5'-Tetrachlorobiphenyl 0.010065682323320349 9 +Bupirimate 2,2',5,5'-Tetrachlorobiphenyl 0.0005450513313345102 1 +Buprofezin 2,2',5,5'-Tetrachlorobiphenyl 0.0004624734892415036 2 +Carboxin 2,2',5,5'-Tetrachlorobiphenyl 0.0004999688427652801 3 +Ethofumesate 2,2',5,5'-Tetrachlorobiphenyl 0.007959497486693518 5 +Fenamidone 2,2',5,5'-Tetrachlorobiphenyl 0.0005040922793645043 2 +Benzo[b]naphtho[2,1-d]thiophene 2,3',4,6-Tetrachlorobiphenyl 0.05734501542590264 7 +Indeno[1,2,3-cd]pyrene 2,3',4,6-Tetrachlorobiphenyl 0.0020795344733281537 1 +Benzophenone 2,3',4,6-Tetrachlorobiphenyl 0.00028019714776983 1 +4-Methylbenzophenone 2,3',4,6-Tetrachlorobiphenyl 0.0012896138629281484 2 +2,4,6-Tribromophenol 2,3',4,6-Tetrachlorobiphenyl 0.03715096409552081 9 +2,6-Dichloro-4-nitroaniline 2,3',4,6-Tetrachlorobiphenyl 0.004733709428191487 7 +Triclosan 2,3',4,6-Tetrachlorobiphenyl 0.6551069601027353 22 +Drometrizole 2,3',4,6-Tetrachlorobiphenyl 0.06863772616315628 2 +Enzacamene 2,3',4,6-Tetrachlorobiphenyl 0.007082691250462914 4 +1,2,7,9-Tetrachlorodibenzofuran 2,3',4,6-Tetrachlorobiphenyl 0.044415446445729166 9 +2,2',3,4,5,5',6-Heptachlorobiphenyl 2,3',4,6-Tetrachlorobiphenyl 0.6537589703657494 17 +2,4,6-Trichlorobiphenyl 2,3',4,6-Tetrachlorobiphenyl 0.8894127375159064 23 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl 2,3',4,6-Tetrachlorobiphenyl 0.42457806322407404 16 +Mirex 2,3',4,6-Tetrachlorobiphenyl 0.005225031648100124 8 +beta-Hexachlorocyclohexane 2,3',4,6-Tetrachlorobiphenyl 0.0005592134094322749 2 +Pentachlorobenzene 2,3',4,6-Tetrachlorobiphenyl 0.51426599849222 20 +Hexachlorobenzene 2,3',4,6-Tetrachlorobiphenyl 0.5584717533887184 14 +2,4'-Dichlorodiphenyldichloroethylene 2,3',4,6-Tetrachlorobiphenyl 0.9623411842033343 27 +2,4'-Dichlorodiphenyldichloroethane 2,3',4,6-Tetrachlorobiphenyl 0.00046124924010044755 1 +2,4'-Dichlorodiphenyltrichloroethane 2,3',4,6-Tetrachlorobiphenyl 0.029991809581934196 5 +1,2,7,9-Tetrachlorodibenzo-p-dioxin 2,3',4,6-Tetrachlorobiphenyl 0.03462939270801364 8 +2,4,4'-Trichlorobiphenyl 2,3',4,6-Tetrachlorobiphenyl 0.8868502320490921 20 +2,2',4,5,5'-Pentachlorobiphenyl 2,3',4,6-Tetrachlorobiphenyl 0.9006081514741661 34 +2,3',4,4',5-Pentachlorobiphenyl 2,3',4,6-Tetrachlorobiphenyl 0.9232250695522012 26 +2,2',3,4,4',5'-Hexachlorobiphenyl 2,3',4,6-Tetrachlorobiphenyl 0.8349855732585967 19 +2,2',4,4',5,5'-Hexachlorobiphenyl 2,3',4,6-Tetrachlorobiphenyl 0.004424030124141476 11 +2,2',3,4,4',5,5'-Heptachlorobiphenyl 2,3',4,6-Tetrachlorobiphenyl 0.7347899407024437 19 +2,2',5,5'-Tetrachlorobiphenyl 2,3',4,6-Tetrachlorobiphenyl 0.9279241954333056 47 +2,3',4,6-Tetrachlorobiphenyl 2,3',4,6-Tetrachlorobiphenyl 1.0 53 +2,3',5',6-Tetrachlorobiphenyl 2,3',4,6-Tetrachlorobiphenyl 0.9844406002275765 39 +2,2',3,4',5-Pentachlorobiphenyl 2,3',4,6-Tetrachlorobiphenyl 0.8773054869498866 34 +2,3,3',4,5-Pentachlorobiphenyl 2,3',4,6-Tetrachlorobiphenyl 0.9252046507005522 26 +3,3',4,5,5'-Pentachlorobiphenyl 2,3',4,6-Tetrachlorobiphenyl 0.9175259531684926 25 +2,3',4,4',5',6-Hexachlorobiphenyl 2,3',4,6-Tetrachlorobiphenyl 0.8273839121694083 19 +2,3,3',4,5,6-Hexachlorobiphenyl 2,3',4,6-Tetrachlorobiphenyl 0.8379070905378911 27 +2,3,3',4',5',6-Hexachlorobiphenyl 2,3',4,6-Tetrachlorobiphenyl 0.823431037562804 21 +2,3,3',4',5,6-Hexachlorobiphenyl 2,3',4,6-Tetrachlorobiphenyl 0.8322080094290027 13 +2,3,3',4',5,5',6-Heptachlorobiphenyl 2,3',4,6-Tetrachlorobiphenyl 0.7178162220798506 17 +cis-Prallethrin 2,3',4,6-Tetrachlorobiphenyl 0.05452856098139117 15 +trans-Prallethrin 2,3',4,6-Tetrachlorobiphenyl 0.00795429575939903 10 +trans-Resmethrin 2,3',4,6-Tetrachlorobiphenyl 0.0166494644827081 7 +cis-Tetramethrin 2,3',4,6-Tetrachlorobiphenyl 0.04737074997446784 5 +trans-Tetramethrin 2,3',4,6-Tetrachlorobiphenyl 0.048132178813309556 6 +Bifenthrin 2,3',4,6-Tetrachlorobiphenyl 0.0005615463490005897 1 +cis-Phenothrin 2,3',4,6-Tetrachlorobiphenyl 0.04987781487101255 13 +trans-Phenothrin 2,3',4,6-Tetrachlorobiphenyl 0.0454282409943878 12 +Chlorpyrifos oxon 2,3',4,6-Tetrachlorobiphenyl 0.05782798242454511 12 +Transfluthrin 2,3',4,6-Tetrachlorobiphenyl 0.0004303973461900819 2 +cis-Permethrin 2,3',4,6-Tetrachlorobiphenyl 0.05007966410072825 3 +trans-Permethrin 2,3',4,6-Tetrachlorobiphenyl 0.04851043875218641 3 +cis-Allethrin 2,3',4,6-Tetrachlorobiphenyl 0.050500587366503376 15 +trans-Allethrin 2,3',4,6-Tetrachlorobiphenyl 0.010358161317682418 9 +cis-Cypermethrin_isomer1 2,3',4,6-Tetrachlorobiphenyl 0.0011733633862205809 2 +trans-Cypermethrin_isomer1 2,3',4,6-Tetrachlorobiphenyl 0.0031834682531052694 5 +cis-Cypermethrin_isomer2 2,3',4,6-Tetrachlorobiphenyl 0.0015872429619821517 4 +trans-Cypermethrin_isomer2 2,3',4,6-Tetrachlorobiphenyl 0.003405585372489312 3 +cis-Cyfluthrin_isomer1 2,3',4,6-Tetrachlorobiphenyl 0.0006025013533831203 1 +trans-Cyfluthrin_isomer1 2,3',4,6-Tetrachlorobiphenyl 0.0005495741893169517 1 +cis-Cyfluthrin_isomer2 2,3',4,6-Tetrachlorobiphenyl 0.0014019456316427092 2 +trans-Cyfluthrin_Isomer2 2,3',4,6-Tetrachlorobiphenyl 0.0005748551931079619 2 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 2,3',4,6-Tetrachlorobiphenyl 0.03735099391664553 13 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 2,3',4,6-Tetrachlorobiphenyl 0.03391024813090513 13 +Estragole 2,3',4,6-Tetrachlorobiphenyl 0.03389042322507666 3 +Benzyl cinnamate 2,3',4,6-Tetrachlorobiphenyl 0.0004454620339514838 1 +Camphor 2,3',4,6-Tetrachlorobiphenyl 0.003980208021195393 1 +Eucalyptol 2,3',4,6-Tetrachlorobiphenyl 0.00457262721337809 1 +Limonene 2,3',4,6-Tetrachlorobiphenyl 0.0027717033690489007 2 +delta-Iraldeine 2,3',4,6-Tetrachlorobiphenyl 0.00030196763288807863 1 +Safrole 2,3',4,6-Tetrachlorobiphenyl 0.023573077299828236 4 +Cashmeran 2,3',4,6-Tetrachlorobiphenyl 0.010367233440568249 3 +Phantolide 2,3',4,6-Tetrachlorobiphenyl 0.00029051899551840743 1 +Iprovalicarb isomer 2 2,3',4,6-Tetrachlorobiphenyl 0.01601012575908806 8 +Thiobencarb 2,3',4,6-Tetrachlorobiphenyl 0.00623299893557882 4 +Isoprocarb 2,3',4,6-Tetrachlorobiphenyl 0.04217049655135773 4 +Linuron 2,3',4,6-Tetrachlorobiphenyl 0.03224080681903614 17 +Metobromuron 2,3',4,6-Tetrachlorobiphenyl 0.026953594820054216 7 +Monolinuron 2,3',4,6-Tetrachlorobiphenyl 0.014040328275677446 4 +Pirimicarb 2,3',4,6-Tetrachlorobiphenyl 0.001241461819593499 1 +Benalaxyl 2,3',4,6-Tetrachlorobiphenyl 0.0013758037282516028 2 +Benzoximate 2,3',4,6-Tetrachlorobiphenyl 0.01108356448697125 6 +Boscalid 2,3',4,6-Tetrachlorobiphenyl 0.020483912370552228 8 +Myclobutanil 2,3',4,6-Tetrachlorobiphenyl 0.007599120501794586 3 +Oxadixyl 2,3',4,6-Tetrachlorobiphenyl 0.0004251471175286938 1 +Picoxystrobin 2,3',4,6-Tetrachlorobiphenyl 0.014364818172697432 4 +Terbumeton 2,3',4,6-Tetrachlorobiphenyl 0.0005247753507303723 2 +Rotenone 2,3',4,6-Tetrachlorobiphenyl 0.0012457425836655796 3 +Enilconazole 2,3',4,6-Tetrachlorobiphenyl 0.0060161446391237584 9 +Bupirimate 2,3',4,6-Tetrachlorobiphenyl 0.0018633733723772024 2 +Ethofumesate 2,3',4,6-Tetrachlorobiphenyl 0.012907605412617965 6 +Fenamidone 2,3',4,6-Tetrachlorobiphenyl 0.0006132574916066991 2 +Benzo[b]naphtho[2,1-d]thiophene 2,3',5',6-Tetrachlorobiphenyl 0.06003848982907359 6 +Indeno[1,2,3-cd]pyrene 2,3',5',6-Tetrachlorobiphenyl 0.000985679668989835 1 +Benzophenone 2,3',5',6-Tetrachlorobiphenyl 0.00047700690869775477 1 +4-Methylbenzophenone 2,3',5',6-Tetrachlorobiphenyl 0.0020859057659371426 2 +2,4,6-Tribromophenol 2,3',5',6-Tetrachlorobiphenyl 0.032758698621583586 6 +2,6-Dichloro-4-nitroaniline 2,3',5',6-Tetrachlorobiphenyl 0.0030732405527375555 4 +Triclosan 2,3',5',6-Tetrachlorobiphenyl 0.6765734325084884 18 +Drometrizole 2,3',5',6-Tetrachlorobiphenyl 0.06506945153043436 2 +Enzacamene 2,3',5',6-Tetrachlorobiphenyl 0.008747440913140433 4 +1,2,7,9-Tetrachlorodibenzofuran 2,3',5',6-Tetrachlorobiphenyl 0.044693975211727056 6 +2,2',3,4,5,5',6-Heptachlorobiphenyl 2,3',5',6-Tetrachlorobiphenyl 0.698482541284872 16 +2,4,6-Trichlorobiphenyl 2,3',5',6-Tetrachlorobiphenyl 0.9040960082113918 18 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl 2,3',5',6-Tetrachlorobiphenyl 0.4429954455313881 17 +Mirex 2,3',5',6-Tetrachlorobiphenyl 0.004096009534150997 6 +beta-Hexachlorocyclohexane 2,3',5',6-Tetrachlorobiphenyl 0.0004311988615687551 1 +Pentachlorobenzene 2,3',5',6-Tetrachlorobiphenyl 0.5376356579035267 18 +Hexachlorobenzene 2,3',5',6-Tetrachlorobiphenyl 0.6022556710271049 14 +2,4'-Dichlorodiphenyldichloroethylene 2,3',5',6-Tetrachlorobiphenyl 0.974893212632008 25 +2,4'-Dichlorodiphenyldichloroethane 2,3',5',6-Tetrachlorobiphenyl 0.00044951070983905345 1 +2,4'-Dichlorodiphenyltrichloroethane 2,3',5',6-Tetrachlorobiphenyl 0.015810578725966234 6 +1,2,7,9-Tetrachlorodibenzo-p-dioxin 2,3',5',6-Tetrachlorobiphenyl 0.0526612267738756 7 +2,4,4'-Trichlorobiphenyl 2,3',5',6-Tetrachlorobiphenyl 0.8950994346329642 16 +2,2',4,5,5'-Pentachlorobiphenyl 2,3',5',6-Tetrachlorobiphenyl 0.9363815191286398 29 +2,3',4,4',5-Pentachlorobiphenyl 2,3',5',6-Tetrachlorobiphenyl 0.9356852340951736 26 +2,2',3,4,4',5'-Hexachlorobiphenyl 2,3',5',6-Tetrachlorobiphenyl 0.8687617879906963 20 +2,2',4,4',5,5'-Hexachlorobiphenyl 2,3',5',6-Tetrachlorobiphenyl 0.0022943862003299295 7 +2,2',3,4,4',5,5'-Heptachlorobiphenyl 2,3',5',6-Tetrachlorobiphenyl 0.7708539655987829 18 +2,2',5,5'-Tetrachlorobiphenyl 2,3',5',6-Tetrachlorobiphenyl 0.9595885524408313 43 +2,3',4,6-Tetrachlorobiphenyl 2,3',5',6-Tetrachlorobiphenyl 0.9844406002275765 39 +2,3',5',6-Tetrachlorobiphenyl 2,3',5',6-Tetrachlorobiphenyl 0.9999999999999994 43 +2,2',3,4',5-Pentachlorobiphenyl 2,3',5',6-Tetrachlorobiphenyl 0.9176884117968882 29 +2,3,3',4,5-Pentachlorobiphenyl 2,3',5',6-Tetrachlorobiphenyl 0.9394653832274841 25 +3,3',4,5,5'-Pentachlorobiphenyl 2,3',5',6-Tetrachlorobiphenyl 0.9281425708906242 24 +2,3',4,4',5',6-Hexachlorobiphenyl 2,3',5',6-Tetrachlorobiphenyl 0.8511102212162124 19 +2,3,3',4,5,6-Hexachlorobiphenyl 2,3',5',6-Tetrachlorobiphenyl 0.8588885971807211 25 +2,3,3',4',5',6-Hexachlorobiphenyl 2,3',5',6-Tetrachlorobiphenyl 0.8459652964447236 21 +2,3,3',4',5,6-Hexachlorobiphenyl 2,3',5',6-Tetrachlorobiphenyl 0.8522206009934189 13 +2,3,3',4',5,5',6-Heptachlorobiphenyl 2,3',5',6-Tetrachlorobiphenyl 0.7416670622859031 17 +cis-Prallethrin 2,3',5',6-Tetrachlorobiphenyl 0.046432784557072095 14 +trans-Prallethrin 2,3',5',6-Tetrachlorobiphenyl 0.006764666981149781 9 +trans-Resmethrin 2,3',5',6-Tetrachlorobiphenyl 0.015226082499855931 5 +cis-Tetramethrin 2,3',5',6-Tetrachlorobiphenyl 0.040865069323637156 5 +trans-Tetramethrin 2,3',5',6-Tetrachlorobiphenyl 0.04250892916116957 6 +Bifenthrin 2,3',5',6-Tetrachlorobiphenyl 0.0004771498134388796 1 +cis-Phenothrin 2,3',5',6-Tetrachlorobiphenyl 0.04304849308855859 10 +trans-Phenothrin 2,3',5',6-Tetrachlorobiphenyl 0.03915960291382253 10 +Chlorpyrifos oxon 2,3',5',6-Tetrachlorobiphenyl 0.05680709769080897 9 +Transfluthrin 2,3',5',6-Tetrachlorobiphenyl 0.00037585713422570054 1 +cis-Permethrin 2,3',5',6-Tetrachlorobiphenyl 0.04844290287391145 3 +trans-Permethrin 2,3',5',6-Tetrachlorobiphenyl 0.04680365134770825 3 +cis-Allethrin 2,3',5',6-Tetrachlorobiphenyl 0.045366902099611146 10 +trans-Allethrin 2,3',5',6-Tetrachlorobiphenyl 0.0074035261027885265 7 +cis-Cypermethrin_isomer1 2,3',5',6-Tetrachlorobiphenyl 0.0011338683524547252 2 +trans-Cypermethrin_isomer1 2,3',5',6-Tetrachlorobiphenyl 0.0014012176095961725 3 +cis-Cypermethrin_isomer2 2,3',5',6-Tetrachlorobiphenyl 0.0015051019236199217 4 +trans-Cypermethrin_isomer2 2,3',5',6-Tetrachlorobiphenyl 0.0031796058073165945 3 +cis-Cyfluthrin_isomer2 2,3',5',6-Tetrachlorobiphenyl 0.001117296525683451 1 +trans-Cyfluthrin_Isomer2 2,3',5',6-Tetrachlorobiphenyl 0.0003801039424022657 1 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 2,3',5',6-Tetrachlorobiphenyl 0.04667868122047747 12 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 2,3',5',6-Tetrachlorobiphenyl 0.038279948011862706 12 +Estragole 2,3',5',6-Tetrachlorobiphenyl 0.05389864280461267 3 +Benzyl benzoate 2,3',5',6-Tetrachlorobiphenyl 0.0002387426858543849 1 +Benzyl cinnamate 2,3',5',6-Tetrachlorobiphenyl 0.0007758773030103196 1 +Camphor 2,3',5',6-Tetrachlorobiphenyl 0.0035496328806856403 1 +Eucalyptol 2,3',5',6-Tetrachlorobiphenyl 0.007318608815431146 1 +Limonene 2,3',5',6-Tetrachlorobiphenyl 0.004594526261245356 2 +delta-Iraldeine 2,3',5',6-Tetrachlorobiphenyl 0.0003148856195354372 1 +Safrole 2,3',5',6-Tetrachlorobiphenyl 0.031306725812855825 3 +Cashmeran 2,3',5',6-Tetrachlorobiphenyl 0.016411864410886587 3 +Phantolide 2,3',5',6-Tetrachlorobiphenyl 0.0004945787959413834 1 +Iprovalicarb isomer 2 2,3',5',6-Tetrachlorobiphenyl 0.014676448176067603 6 +Thiobencarb 2,3',5',6-Tetrachlorobiphenyl 0.00912921463042318 4 +Isoprocarb 2,3',5',6-Tetrachlorobiphenyl 0.03914406677688857 3 +Linuron 2,3',5',6-Tetrachlorobiphenyl 0.027313251250188752 13 +Metobromuron 2,3',5',6-Tetrachlorobiphenyl 0.022827242709792906 5 +Monolinuron 2,3',5',6-Tetrachlorobiphenyl 0.014533311750232467 2 +Benalaxyl 2,3',5',6-Tetrachlorobiphenyl 0.001279296066754329 2 +Benzoximate 2,3',5',6-Tetrachlorobiphenyl 0.005131009018763247 4 +Boscalid 2,3',5',6-Tetrachlorobiphenyl 0.020032172709812453 5 +Myclobutanil 2,3',5',6-Tetrachlorobiphenyl 0.007925809276885284 4 +Picoxystrobin 2,3',5',6-Tetrachlorobiphenyl 0.014979687387616016 5 +Terbumeton 2,3',5',6-Tetrachlorobiphenyl 0.0006902844260956325 2 +Rotenone 2,3',5',6-Tetrachlorobiphenyl 0.0008087022979127222 2 +Enilconazole 2,3',5',6-Tetrachlorobiphenyl 0.006353080511695715 8 +Bupirimate 2,3',5',6-Tetrachlorobiphenyl 0.0007093028538553828 1 +Buprofezin 2,3',5',6-Tetrachlorobiphenyl 0.0004730054314827068 1 +Carboxin 2,3',5',6-Tetrachlorobiphenyl 0.00038347994221797545 2 +Ethofumesate 2,3',5',6-Tetrachlorobiphenyl 0.006855340958446637 4 +Fenamidone 2,3',5',6-Tetrachlorobiphenyl 0.0006023439826045464 2 +Perylene 2,2',3,4',5-Pentachlorobiphenyl 0.00072829765065908 1 +Anthracene 2,2',3,4',5-Pentachlorobiphenyl 0.001150149905347515 1 +para-Terphenyl 2,2',3,4',5-Pentachlorobiphenyl 0.0029806049722147085 2 +Benzo[b]naphtho[2,1-d]thiophene 2,2',3,4',5-Pentachlorobiphenyl 0.07801713341303264 6 +2,3-Benzofluorene 2,2',3,4',5-Pentachlorobiphenyl 0.001374810097959141 1 +Benzofluoranthene 2,2',3,4',5-Pentachlorobiphenyl 0.0028423160021878906 2 +Benzo(k)fluoranthene 2,2',3,4',5-Pentachlorobiphenyl 0.0007118770550560662 1 +Dibenzanthracene 2,2',3,4',5-Pentachlorobiphenyl 0.0016033633152696166 1 +Benzophenone 2,2',3,4',5-Pentachlorobiphenyl 0.004553894722023777 4 +4-Methylbenzophenone 2,2',3,4',5-Pentachlorobiphenyl 0.008901752905838388 5 +2,4,6-Tribromophenol 2,2',3,4',5-Pentachlorobiphenyl 0.029945251391413304 9 +2,6-Dichloro-4-nitroaniline 2,2',3,4',5-Pentachlorobiphenyl 0.016783181890613428 7 +1-Methylphenanthrene 2,2',3,4',5-Pentachlorobiphenyl 0.0019410235577816527 2 +Triclosan 2,2',3,4',5-Pentachlorobiphenyl 0.64831378873081 24 +Drometrizole 2,2',3,4',5-Pentachlorobiphenyl 0.060289976526990974 2 +Enzacamene 2,2',3,4',5-Pentachlorobiphenyl 0.019066521423779192 6 +1,2,7,9-Tetrachlorodibenzofuran 2,2',3,4',5-Pentachlorobiphenyl 0.04975256915476652 9 +2,2',3,4,5,5',6-Heptachlorobiphenyl 2,2',3,4',5-Pentachlorobiphenyl 0.8484752572847247 34 +2,4,6-Trichlorobiphenyl 2,2',3,4',5-Pentachlorobiphenyl 0.775515170307771 16 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl 2,2',3,4',5-Pentachlorobiphenyl 0.49765652825726114 28 +Mirex 2,2',3,4',5-Pentachlorobiphenyl 0.010467427654695582 12 +beta-Hexachlorocyclohexane 2,2',3,4',5-Pentachlorobiphenyl 0.003781065464669588 2 +Pentachlorobenzene 2,2',3,4',5-Pentachlorobiphenyl 0.6384950651753929 22 +Hexachlorobenzene 2,2',3,4',5-Pentachlorobiphenyl 0.7794429463442949 21 +2,4'-Dichlorodiphenyldichloroethylene 2,2',3,4',5-Pentachlorobiphenyl 0.8774108036446048 23 +2,4'-Dichlorodiphenyltrichloroethane 2,2',3,4',5-Pentachlorobiphenyl 0.012546631319518152 8 +1,2,7,9-Tetrachlorodibenzo-p-dioxin 2,2',3,4',5-Pentachlorobiphenyl 0.1209957215845499 11 +2,4,4'-Trichlorobiphenyl 2,2',3,4',5-Pentachlorobiphenyl 0.7444436980425915 13 +2,2',4,5,5'-Pentachlorobiphenyl 2,2',3,4',5-Pentachlorobiphenyl 0.9944110981086376 69 +2,3',4,4',5-Pentachlorobiphenyl 2,2',3,4',5-Pentachlorobiphenyl 0.9073634898154832 48 +2,2',3,4,4',5'-Hexachlorobiphenyl 2,2',3,4',5-Pentachlorobiphenyl 0.9324614264113015 46 +2,2',4,4',5,5'-Hexachlorobiphenyl 2,2',3,4',5-Pentachlorobiphenyl 0.0038591714569741415 12 +2,2',3,4,4',5,5'-Heptachlorobiphenyl 2,2',3,4',5-Pentachlorobiphenyl 0.8651091150398091 37 +2,2',5,5'-Tetrachlorobiphenyl 2,2',3,4',5-Pentachlorobiphenyl 0.9519149539452869 39 +2,3',4,6-Tetrachlorobiphenyl 2,2',3,4',5-Pentachlorobiphenyl 0.8773054869498866 34 +2,3',5',6-Tetrachlorobiphenyl 2,2',3,4',5-Pentachlorobiphenyl 0.9176884117968882 29 +2,2',3,4',5-Pentachlorobiphenyl 2,2',3,4',5-Pentachlorobiphenyl 0.9999999999999966 80 +2,3,3',4,5-Pentachlorobiphenyl 2,2',3,4',5-Pentachlorobiphenyl 0.9175018671686843 48 +3,3',4,5,5'-Pentachlorobiphenyl 2,2',3,4',5-Pentachlorobiphenyl 0.903360163095683 50 +2,3',4,4',5',6-Hexachlorobiphenyl 2,2',3,4',5-Pentachlorobiphenyl 0.8851973502938102 45 +2,3,3',4,5,6-Hexachlorobiphenyl 2,2',3,4',5-Pentachlorobiphenyl 0.88451455566365 55 +2,3,3',4',5',6-Hexachlorobiphenyl 2,2',3,4',5-Pentachlorobiphenyl 0.8803821125743873 49 +2,3,3',4',5,6-Hexachlorobiphenyl 2,2',3,4',5-Pentachlorobiphenyl 0.8560112568755651 32 +2,3,3',4',5,5',6-Heptachlorobiphenyl 2,2',3,4',5-Pentachlorobiphenyl 0.8013419302346979 34 +cis-Prallethrin 2,2',3,4',5-Pentachlorobiphenyl 0.009260258421627594 16 +trans-Prallethrin 2,2',3,4',5-Pentachlorobiphenyl 0.036997400350402915 12 +trans-Resmethrin 2,2',3,4',5-Pentachlorobiphenyl 0.009669658634286853 16 +cis-Tetramethrin 2,2',3,4',5-Pentachlorobiphenyl 0.003493127856843652 6 +trans-Tetramethrin 2,2',3,4',5-Pentachlorobiphenyl 0.005297780707634716 6 +Bifenthrin 2,2',3,4',5-Pentachlorobiphenyl 0.004117556048099876 2 +cis-Phenothrin 2,2',3,4',5-Pentachlorobiphenyl 0.018598846901967496 21 +trans-Phenothrin 2,2',3,4',5-Pentachlorobiphenyl 0.01793768405648216 19 +Chlorpyrifos oxon 2,2',3,4',5-Pentachlorobiphenyl 0.11967064297727308 19 +Transfluthrin 2,2',3,4',5-Pentachlorobiphenyl 0.0016007921735569735 2 +cis-Permethrin 2,2',3,4',5-Pentachlorobiphenyl 0.00997073631221497 2 +trans-Permethrin 2,2',3,4',5-Pentachlorobiphenyl 0.009651080113237193 2 +cis-Allethrin 2,2',3,4',5-Pentachlorobiphenyl 0.01771433872314348 18 +trans-Allethrin 2,2',3,4',5-Pentachlorobiphenyl 0.030481054423627748 11 +cis-Cypermethrin_isomer1 2,2',3,4',5-Pentachlorobiphenyl 0.0005581699209454029 3 +trans-Cypermethrin_isomer1 2,2',3,4',5-Pentachlorobiphenyl 0.0051295530498793734 5 +cis-Cypermethrin_isomer2 2,2',3,4',5-Pentachlorobiphenyl 0.0003773019311374033 2 +trans-Cypermethrin_isomer2 2,2',3,4',5-Pentachlorobiphenyl 0.0033618046707565427 9 +cis-Cyfluthrin_isomer1 2,2',3,4',5-Pentachlorobiphenyl 0.019555974680316543 6 +trans-Cyfluthrin_isomer1 2,2',3,4',5-Pentachlorobiphenyl 0.01606884067429175 4 +cis-Cyfluthrin_isomer2 2,2',3,4',5-Pentachlorobiphenyl 0.00021510173833741482 1 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 2,2',3,4',5-Pentachlorobiphenyl 0.07647763411080956 16 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 2,2',3,4',5-Pentachlorobiphenyl 0.055580812026557104 22 +Estragole 2,2',3,4',5-Pentachlorobiphenyl 0.16266014868989426 5 +Benzyl cinnamate 2,2',3,4',5-Pentachlorobiphenyl 0.0015785290851178318 1 +Camphor 2,2',3,4',5-Pentachlorobiphenyl 0.0026631891004685027 1 +Eucalyptol 2,2',3,4',5-Pentachlorobiphenyl 0.025470555937760937 2 +Limonene 2,2',3,4',5-Pentachlorobiphenyl 0.02036089211877609 4 +delta-Iraldeine 2,2',3,4',5-Pentachlorobiphenyl 0.004562540945982812 3 +Safrole 2,2',3,4',5-Pentachlorobiphenyl 0.09992794587764317 5 +Cashmeran 2,2',3,4',5-Pentachlorobiphenyl 0.04602554128113853 5 +Phantolide 2,2',3,4',5-Pentachlorobiphenyl 0.001992321442842121 1 +Iprovalicarb isomer 2 2,2',3,4',5-Pentachlorobiphenyl 0.022835433872259506 12 +Propoxur 2,2',3,4',5-Pentachlorobiphenyl 0.00039673312390345414 1 +Thiobencarb 2,2',3,4',5-Pentachlorobiphenyl 0.023452863944571647 4 +Isoprocarb 2,2',3,4',5-Pentachlorobiphenyl 0.03157499427651214 3 +Linuron 2,2',3,4',5-Pentachlorobiphenyl 0.02618309823350622 16 +Metobromuron 2,2',3,4',5-Pentachlorobiphenyl 0.0033797844771960013 10 +Monolinuron 2,2',3,4',5-Pentachlorobiphenyl 0.019643898999420425 3 +Benalaxyl 2,2',3,4',5-Pentachlorobiphenyl 0.00187131798906763 2 +Benzoximate 2,2',3,4',5-Pentachlorobiphenyl 0.005709189030118837 9 +Boscalid 2,2',3,4',5-Pentachlorobiphenyl 0.04240191361955959 9 +Myclobutanil 2,2',3,4',5-Pentachlorobiphenyl 0.007555551655475711 4 +Oxadixyl 2,2',3,4',5-Pentachlorobiphenyl 6.67395426586992e-05 1 +Picoxystrobin 2,2',3,4',5-Pentachlorobiphenyl 0.024154583545242733 2 +Terbumeton 2,2',3,4',5-Pentachlorobiphenyl 0.0021399318878243187 2 +Rotenone 2,2',3,4',5-Pentachlorobiphenyl 0.0020324203463354708 6 +Enilconazole 2,2',3,4',5-Pentachlorobiphenyl 0.00928018933749883 8 +Bupirimate 2,2',3,4',5-Pentachlorobiphenyl 0.00042854999502191357 1 +Ethofumesate 2,2',3,4',5-Pentachlorobiphenyl 0.001848819859420678 2 +Fenamidone 2,2',3,4',5-Pentachlorobiphenyl 0.0009962252275582525 2 +Benzo[b]naphtho[2,1-d]thiophene 2,3,3',4,5-Pentachlorobiphenyl 0.037027534181693036 3 +2,4,6-Tribromophenol 2,3,3',4,5-Pentachlorobiphenyl 0.03141567160663717 6 +2,6-Dichloro-4-nitroaniline 2,3,3',4,5-Pentachlorobiphenyl 0.004003950033761881 4 +Triclosan 2,3,3',4,5-Pentachlorobiphenyl 0.6043552036337142 20 +Drometrizole 2,3,3',4,5-Pentachlorobiphenyl 0.053964321148437924 1 +Enzacamene 2,3,3',4,5-Pentachlorobiphenyl 0.0040533363277023456 2 +1,2,7,9-Tetrachlorodibenzofuran 2,3,3',4,5-Pentachlorobiphenyl 0.035708440553896104 7 +2,2',3,4,5,5',6-Heptachlorobiphenyl 2,3,3',4,5-Pentachlorobiphenyl 0.7649860032709415 24 +2,4,6-Trichlorobiphenyl 2,3,3',4,5-Pentachlorobiphenyl 0.7966859577584181 13 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl 2,3,3',4,5-Pentachlorobiphenyl 0.5084404473342198 18 +Mirex 2,3,3',4,5-Pentachlorobiphenyl 0.0122677929078722 9 +beta-Hexachlorocyclohexane 2,3,3',4,5-Pentachlorobiphenyl 0.004075622123667033 1 +Pentachlorobenzene 2,3,3',4,5-Pentachlorobiphenyl 0.5084159444985893 18 +Hexachlorobenzene 2,3,3',4,5-Pentachlorobiphenyl 0.5915627935556569 15 +2,4'-Dichlorodiphenyldichloroethylene 2,3,3',4,5-Pentachlorobiphenyl 0.9403129523510086 20 +2,4'-Dichlorodiphenyltrichloroethane 2,3,3',4,5-Pentachlorobiphenyl 0.012333495913028602 4 +1,2,7,9-Tetrachlorodibenzo-p-dioxin 2,3,3',4,5-Pentachlorobiphenyl 0.01987057818667825 8 +2,4,4'-Trichlorobiphenyl 2,3,3',4,5-Pentachlorobiphenyl 0.7982062223235955 13 +2,2',4,5,5'-Pentachlorobiphenyl 2,3,3',4,5-Pentachlorobiphenyl 0.9483478680919653 47 +2,3',4,4',5-Pentachlorobiphenyl 2,3,3',4,5-Pentachlorobiphenyl 0.995317292448355 42 +2,2',3,4,4',5'-Hexachlorobiphenyl 2,3,3',4,5-Pentachlorobiphenyl 0.9225374464047382 34 +2,2',4,4',5,5'-Hexachlorobiphenyl 2,3,3',4,5-Pentachlorobiphenyl 0.004153855262614049 8 +2,2',3,4,4',5,5'-Heptachlorobiphenyl 2,3,3',4,5-Pentachlorobiphenyl 0.845550902643604 27 +2,2',5,5'-Tetrachlorobiphenyl 2,3,3',4,5-Pentachlorobiphenyl 0.8662466869923112 28 +2,3',4,6-Tetrachlorobiphenyl 2,3,3',4,5-Pentachlorobiphenyl 0.9252046507005522 26 +2,3',5',6-Tetrachlorobiphenyl 2,3,3',4,5-Pentachlorobiphenyl 0.9394653832274841 25 +2,2',3,4',5-Pentachlorobiphenyl 2,3,3',4,5-Pentachlorobiphenyl 0.9175018671686843 48 +2,3,3',4,5-Pentachlorobiphenyl 2,3,3',4,5-Pentachlorobiphenyl 1.0 49 +3,3',4,5,5'-Pentachlorobiphenyl 2,3,3',4,5-Pentachlorobiphenyl 0.9959440763945056 42 +2,3',4,4',5',6-Hexachlorobiphenyl 2,3,3',4,5-Pentachlorobiphenyl 0.9292240100127073 35 +2,3,3',4,5,6-Hexachlorobiphenyl 2,3,3',4,5-Pentachlorobiphenyl 0.9465003627710208 44 +2,3,3',4',5',6-Hexachlorobiphenyl 2,3,3',4,5-Pentachlorobiphenyl 0.9320210377138928 39 +2,3,3',4',5,6-Hexachlorobiphenyl 2,3,3',4,5-Pentachlorobiphenyl 0.9349091913821012 27 +2,3,3',4',5,5',6-Heptachlorobiphenyl 2,3,3',4,5-Pentachlorobiphenyl 0.850817402844601 26 +cis-Prallethrin 2,3,3',4,5-Pentachlorobiphenyl 0.010549050814252699 11 +trans-Prallethrin 2,3,3',4,5-Pentachlorobiphenyl 0.03823460564130744 9 +trans-Resmethrin 2,3,3',4,5-Pentachlorobiphenyl 0.007520104721504909 10 +cis-Tetramethrin 2,3,3',4,5-Pentachlorobiphenyl 0.003929331964169371 2 +trans-Tetramethrin 2,3,3',4,5-Pentachlorobiphenyl 0.005573266100628339 3 +Bifenthrin 2,3,3',4,5-Pentachlorobiphenyl 0.0004731378729453046 1 +cis-Phenothrin 2,3,3',4,5-Pentachlorobiphenyl 0.0193693642328427 12 +trans-Phenothrin 2,3,3',4,5-Pentachlorobiphenyl 0.018631881987897978 10 +Chlorpyrifos oxon 2,3,3',4,5-Pentachlorobiphenyl 0.12154001674811421 12 +cis-Permethrin 2,3,3',4,5-Pentachlorobiphenyl 0.019153223008371457 2 +trans-Permethrin 2,3,3',4,5-Pentachlorobiphenyl 0.018519704030065212 2 +cis-Allethrin 2,3,3',4,5-Pentachlorobiphenyl 0.012819459673217683 9 +trans-Allethrin 2,3,3',4,5-Pentachlorobiphenyl 0.03419780669290696 8 +cis-Cypermethrin_isomer1 2,3,3',4,5-Pentachlorobiphenyl 0.0006290372377731798 2 +trans-Cypermethrin_isomer1 2,3,3',4,5-Pentachlorobiphenyl 0.0057557300459130985 4 +cis-Cypermethrin_isomer2 2,3,3',4,5-Pentachlorobiphenyl 0.0003165479528871584 1 +trans-Cypermethrin_isomer2 2,3,3',4,5-Pentachlorobiphenyl 0.0034848127079394856 5 +cis-Cyfluthrin_isomer1 2,3,3',4,5-Pentachlorobiphenyl 0.02256825295999762 3 +trans-Cyfluthrin_isomer1 2,3,3',4,5-Pentachlorobiphenyl 0.018440624788487247 2 +cis-Cyfluthrin_isomer2 2,3,3',4,5-Pentachlorobiphenyl 0.000442819897349872 1 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 2,3,3',4,5-Pentachlorobiphenyl 0.0377613253418513 12 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 2,3,3',4,5-Pentachlorobiphenyl 0.03958395513666824 15 +Estragole 2,3,3',4,5-Pentachlorobiphenyl 0.010270043488002723 1 +Benzyl cinnamate 2,3,3',4,5-Pentachlorobiphenyl 0.0001465929769828378 1 +Camphor 2,3,3',4,5-Pentachlorobiphenyl 0.0030965233322804617 1 +Eucalyptol 2,3,3',4,5-Pentachlorobiphenyl 0.0019866514422613693 1 +Limonene 2,3,3',4,5-Pentachlorobiphenyl 0.000528902787619431 1 +Safrole 2,3,3',4,5-Pentachlorobiphenyl 0.008752033043937478 2 +Cashmeran 2,3,3',4,5-Pentachlorobiphenyl 0.00423688248854623 1 +Iprovalicarb isomer 2 2,3,3',4,5-Pentachlorobiphenyl 0.018846430839962566 8 +Thiobencarb 2,3,3',4,5-Pentachlorobiphenyl 0.0024107790930365555 2 +Isoprocarb 2,3,3',4,5-Pentachlorobiphenyl 0.035040869247972666 3 +Linuron 2,3,3',4,5-Pentachlorobiphenyl 0.02944725655755576 9 +Metobromuron 2,3,3',4,5-Pentachlorobiphenyl 0.003056908086860228 4 +Monolinuron 2,3,3',4,5-Pentachlorobiphenyl 0.021116511063135213 3 +Benzoximate 2,3,3',4,5-Pentachlorobiphenyl 0.0017234207749020276 3 +Boscalid 2,3,3',4,5-Pentachlorobiphenyl 0.005098235125700376 6 +Myclobutanil 2,3,3',4,5-Pentachlorobiphenyl 0.008815847185326965 3 +Rotenone 2,3,3',4,5-Pentachlorobiphenyl 0.00146986192207487 2 +Enilconazole 2,3,3',4,5-Pentachlorobiphenyl 0.005610981542424676 5 +Bupirimate 2,3,3',4,5-Pentachlorobiphenyl 0.0006039078618544999 1 +Ethofumesate 2,3,3',4,5-Pentachlorobiphenyl 0.0027138858900585504 2 +Benzo[b]naphtho[2,1-d]thiophene 3,3',4,5,5'-Pentachlorobiphenyl 0.04407347926278596 3 +4-Methylbenzophenone 3,3',4,5,5'-Pentachlorobiphenyl 0.00020443287280913188 1 +2,4,6-Tribromophenol 3,3',4,5,5'-Pentachlorobiphenyl 0.037205613908455726 5 +2,6-Dichloro-4-nitroaniline 3,3',4,5,5'-Pentachlorobiphenyl 0.00453209705755011 4 +Triclosan 3,3',4,5,5'-Pentachlorobiphenyl 0.601697116202181 19 +Drometrizole 3,3',4,5,5'-Pentachlorobiphenyl 0.05340306548582882 1 +Enzacamene 3,3',4,5,5'-Pentachlorobiphenyl 0.002888973334263251 2 +1,2,7,9-Tetrachlorodibenzofuran 3,3',4,5,5'-Pentachlorobiphenyl 0.03524401860057974 6 +2,2',3,4,5,5',6-Heptachlorobiphenyl 3,3',4,5,5'-Pentachlorobiphenyl 0.7496768484007726 24 +2,4,6-Trichlorobiphenyl 3,3',4,5,5'-Pentachlorobiphenyl 0.7918096743171776 13 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl 3,3',4,5,5'-Pentachlorobiphenyl 0.5050014989777962 19 +Mirex 3,3',4,5,5'-Pentachlorobiphenyl 0.014142468942441618 9 +beta-Hexachlorocyclohexane 3,3',4,5,5'-Pentachlorobiphenyl 0.004676701954288981 1 +Pentachlorobenzene 3,3',4,5,5'-Pentachlorobiphenyl 0.4953621970562452 17 +Hexachlorobenzene 3,3',4,5,5'-Pentachlorobiphenyl 0.5674390267810794 14 +2,4'-Dichlorodiphenyldichloroethylene 3,3',4,5,5'-Pentachlorobiphenyl 0.9324540882831643 18 +2,4'-Dichlorodiphenyltrichloroethane 3,3',4,5,5'-Pentachlorobiphenyl 0.014358618397942696 4 +1,2,7,9-Tetrachlorodibenzo-p-dioxin 3,3',4,5,5'-Pentachlorobiphenyl 0.011246678040099038 6 +2,4,4'-Trichlorobiphenyl 3,3',4,5,5'-Pentachlorobiphenyl 0.7959563802711728 11 +2,2',4,5,5'-Pentachlorobiphenyl 3,3',4,5,5'-Pentachlorobiphenyl 0.9362500131914288 46 +2,3',4,4',5-Pentachlorobiphenyl 3,3',4,5,5'-Pentachlorobiphenyl 0.9975072420063641 46 +2,2',3,4,4',5'-Hexachlorobiphenyl 3,3',4,5,5'-Pentachlorobiphenyl 0.9128556844979023 33 +2,2',4,4',5,5'-Hexachlorobiphenyl 3,3',4,5,5'-Pentachlorobiphenyl 0.004464531770457191 8 +2,2',3,4,4',5,5'-Heptachlorobiphenyl 3,3',4,5,5'-Pentachlorobiphenyl 0.8352306127688458 26 +2,2',5,5'-Tetrachlorobiphenyl 3,3',4,5,5'-Pentachlorobiphenyl 0.8454795266418706 27 +2,3',4,6-Tetrachlorobiphenyl 3,3',4,5,5'-Pentachlorobiphenyl 0.9175259531684926 25 +2,3',5',6-Tetrachlorobiphenyl 3,3',4,5,5'-Pentachlorobiphenyl 0.9281425708906242 24 +2,2',3,4',5-Pentachlorobiphenyl 3,3',4,5,5'-Pentachlorobiphenyl 0.903360163095683 50 +2,3,3',4,5-Pentachlorobiphenyl 3,3',4,5,5'-Pentachlorobiphenyl 0.9959440763945056 42 +3,3',4,5,5'-Pentachlorobiphenyl 3,3',4,5,5'-Pentachlorobiphenyl 1.0 50 +2,3',4,4',5',6-Hexachlorobiphenyl 3,3',4,5,5'-Pentachlorobiphenyl 0.9253939914075221 34 +2,3,3',4,5,6-Hexachlorobiphenyl 3,3',4,5,5'-Pentachlorobiphenyl 0.9433495766671575 42 +2,3,3',4',5',6-Hexachlorobiphenyl 3,3',4,5,5'-Pentachlorobiphenyl 0.9284922330569042 38 +2,3,3',4',5,6-Hexachlorobiphenyl 3,3',4,5,5'-Pentachlorobiphenyl 0.9294121759856865 27 +2,3,3',4',5,5',6-Heptachlorobiphenyl 3,3',4,5,5'-Pentachlorobiphenyl 0.8441283172419195 25 +cis-Prallethrin 3,3',4,5,5'-Pentachlorobiphenyl 0.011354791566824235 12 +trans-Prallethrin 3,3',4,5,5'-Pentachlorobiphenyl 0.04257877941189913 8 +trans-Resmethrin 3,3',4,5,5'-Pentachlorobiphenyl 0.008091310355440796 11 +cis-Tetramethrin 3,3',4,5,5'-Pentachlorobiphenyl 0.002799655400714506 2 +trans-Tetramethrin 3,3',4,5,5'-Pentachlorobiphenyl 0.0036463768678018428 2 +Bifenthrin 3,3',4,5,5'-Pentachlorobiphenyl 0.0003978579086981779 1 +cis-Phenothrin 3,3',4,5,5'-Pentachlorobiphenyl 0.021751809515406187 14 +trans-Phenothrin 3,3',4,5,5'-Pentachlorobiphenyl 0.021122231308815454 11 +Chlorpyrifos oxon 3,3',4,5,5'-Pentachlorobiphenyl 0.12500759429999075 11 +cis-Permethrin 3,3',4,5,5'-Pentachlorobiphenyl 0.00248137063936272 1 +trans-Permethrin 3,3',4,5,5'-Pentachlorobiphenyl 0.002437018401469839 1 +cis-Allethrin 3,3',4,5,5'-Pentachlorobiphenyl 0.010901621980501212 10 +trans-Allethrin 3,3',4,5,5'-Pentachlorobiphenyl 0.028728451681595036 7 +cis-Cypermethrin_isomer1 3,3',4,5,5'-Pentachlorobiphenyl 0.0005206458457239488 1 +trans-Cypermethrin_isomer1 3,3',4,5,5'-Pentachlorobiphenyl 0.00646003444698469 4 +trans-Cypermethrin_isomer2 3,3',4,5,5'-Pentachlorobiphenyl 0.003753254494955211 6 +cis-Cyfluthrin_isomer1 3,3',4,5,5'-Pentachlorobiphenyl 0.02465044679009247 4 +trans-Cyfluthrin_isomer1 3,3',4,5,5'-Pentachlorobiphenyl 0.020150965371930257 2 +cis-Cyfluthrin_isomer2 3,3',4,5,5'-Pentachlorobiphenyl 0.00028592572069745747 1 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 3,3',4,5,5'-Pentachlorobiphenyl 0.035240647662392315 13 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 3,3',4,5,5'-Pentachlorobiphenyl 0.04172808047114822 15 +Estragole 3,3',4,5,5'-Pentachlorobiphenyl 0.0025911332351989565 1 +Camphor 3,3',4,5,5'-Pentachlorobiphenyl 0.0030112796532182555 1 +delta-Iraldeine 3,3',4,5,5'-Pentachlorobiphenyl 0.0003717682071534169 1 +Safrole 3,3',4,5,5'-Pentachlorobiphenyl 0.009240315556596164 2 +Cashmeran 3,3',4,5,5'-Pentachlorobiphenyl 0.00045512637099305554 1 +Iprovalicarb isomer 2 3,3',4,5,5'-Pentachlorobiphenyl 0.016241021607748173 8 +Thiobencarb 3,3',4,5,5'-Pentachlorobiphenyl 0.0005659769601568018 2 +Isoprocarb 3,3',4,5,5'-Pentachlorobiphenyl 0.03449030377628916 3 +Linuron 3,3',4,5,5'-Pentachlorobiphenyl 0.028464144416020767 10 +Metobromuron 3,3',4,5,5'-Pentachlorobiphenyl 0.003360787856046029 5 +Monolinuron 3,3',4,5,5'-Pentachlorobiphenyl 0.020837177564105525 2 +Benalaxyl 3,3',4,5,5'-Pentachlorobiphenyl 0.0007255216601874955 1 +Benzoximate 3,3',4,5,5'-Pentachlorobiphenyl 0.006819468348648617 4 +Boscalid 3,3',4,5,5'-Pentachlorobiphenyl 0.0012081485664747961 3 +Myclobutanil 3,3',4,5,5'-Pentachlorobiphenyl 0.008913324451007542 3 +Picoxystrobin 3,3',4,5,5'-Pentachlorobiphenyl 0.008632863486942428 1 +Terbumeton 3,3',4,5,5'-Pentachlorobiphenyl 0.0003790632451489593 1 +Rotenone 3,3',4,5,5'-Pentachlorobiphenyl 0.002358563231982689 4 +Enilconazole 3,3',4,5,5'-Pentachlorobiphenyl 0.006209083725527417 5 +Bupirimate 3,3',4,5,5'-Pentachlorobiphenyl 0.0007286930874892002 1 +Ethofumesate 3,3',4,5,5'-Pentachlorobiphenyl 0.0030914565931732373 2 +Fenamidone 3,3',4,5,5'-Pentachlorobiphenyl 0.0007132215414105701 1 +Anthracene 2,3',4,4',5',6-Hexachlorobiphenyl 0.0005523721714964452 1 +para-Terphenyl 2,3',4,4',5',6-Hexachlorobiphenyl 0.000772216959887446 1 +Benzo[b]naphtho[2,1-d]thiophene 2,3',4,4',5',6-Hexachlorobiphenyl 0.0408295078816938 5 +2,3-Benzofluorene 2,3',4,4',5',6-Hexachlorobiphenyl 0.0006602677056913536 1 +Benzofluoranthene 2,3',4,4',5',6-Hexachlorobiphenyl 0.0008563836431906614 1 +Benzophenone 2,3',4,4',5',6-Hexachlorobiphenyl 0.001257536370659549 2 +4-Methylbenzophenone 2,3',4,4',5',6-Hexachlorobiphenyl 0.0029007327848312903 3 +2,4,6-Tribromophenol 2,3',4,4',5',6-Hexachlorobiphenyl 0.038805255186813686 11 +2,6-Dichloro-4-nitroaniline 2,3',4,4',5',6-Hexachlorobiphenyl 0.007305380531072601 6 +1-Methylphenanthrene 2,3',4,4',5',6-Hexachlorobiphenyl 0.0008172762830613271 1 +Triclosan 2,3',4,4',5',6-Hexachlorobiphenyl 0.5402530979682878 21 +Drometrizole 2,3',4,4',5',6-Hexachlorobiphenyl 0.04782412362163693 2 +Enzacamene 2,3',4,4',5',6-Hexachlorobiphenyl 0.006594960515081105 5 +1,2,7,9-Tetrachlorodibenzofuran 2,3',4,4',5',6-Hexachlorobiphenyl 0.03299480168854875 10 +2,2',3,4,5,5',6-Heptachlorobiphenyl 2,3',4,4',5',6-Hexachlorobiphenyl 0.8633189332984856 49 +2,4,6-Trichlorobiphenyl 2,3',4,4',5',6-Hexachlorobiphenyl 0.6809680367874502 12 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl 2,3',4,4',5',6-Hexachlorobiphenyl 0.5802430381650304 37 +Mirex 2,3',4,4',5',6-Hexachlorobiphenyl 0.01252373385117648 14 +beta-Hexachlorocyclohexane 2,3',4,4',5',6-Hexachlorobiphenyl 0.0005716571298357186 1 +Pentachlorobenzene 2,3',4,4',5',6-Hexachlorobiphenyl 0.5263945292137611 24 +Hexachlorobenzene 2,3',4,4',5',6-Hexachlorobiphenyl 0.6591272535439028 25 +2,4'-Dichlorodiphenyldichloroethylene 2,3',4,4',5',6-Hexachlorobiphenyl 0.8563910827059005 20 +2,4'-Dichlorodiphenyldichloroethane 2,3',4,4',5',6-Hexachlorobiphenyl 0.00020257715140107105 1 +2,4'-Dichlorodiphenyltrichloroethane 2,3',4,4',5',6-Hexachlorobiphenyl 0.002823191585486429 8 +1,2,7,9-Tetrachlorodibenzo-p-dioxin 2,3',4,4',5',6-Hexachlorobiphenyl 0.037480245124947714 15 +2,4,4'-Trichlorobiphenyl 2,3',4,4',5',6-Hexachlorobiphenyl 0.6773097061593552 10 +2,2',4,5,5'-Pentachlorobiphenyl 2,3',4,4',5',6-Hexachlorobiphenyl 0.9084650829381998 42 +2,3',4,4',5-Pentachlorobiphenyl 2,3',4,4',5',6-Hexachlorobiphenyl 0.9207582826706713 34 +2,2',3,4,4',5'-Hexachlorobiphenyl 2,3',4,4',5',6-Hexachlorobiphenyl 0.9850697613876546 70 +2,2',4,4',5,5'-Hexachlorobiphenyl 2,3',4,4',5',6-Hexachlorobiphenyl 0.009747819129256107 21 +2,2',3,4,4',5,5'-Heptachlorobiphenyl 2,3',4,4',5',6-Hexachlorobiphenyl 0.9249897820680306 61 +2,2',5,5'-Tetrachlorobiphenyl 2,3',4,4',5',6-Hexachlorobiphenyl 0.7986395397742367 22 +2,3',4,6-Tetrachlorobiphenyl 2,3',4,4',5',6-Hexachlorobiphenyl 0.8273839121694083 19 +2,3',5',6-Tetrachlorobiphenyl 2,3',4,4',5',6-Hexachlorobiphenyl 0.8511102212162124 19 +2,2',3,4',5-Pentachlorobiphenyl 2,3',4,4',5',6-Hexachlorobiphenyl 0.8851973502938102 45 +2,3,3',4,5-Pentachlorobiphenyl 2,3',4,4',5',6-Hexachlorobiphenyl 0.9292240100127073 35 +3,3',4,5,5'-Pentachlorobiphenyl 2,3',4,4',5',6-Hexachlorobiphenyl 0.9253939914075221 34 +2,3',4,4',5',6-Hexachlorobiphenyl 2,3',4,4',5',6-Hexachlorobiphenyl 1.0 82 +2,3,3',4,5,6-Hexachlorobiphenyl 2,3',4,4',5',6-Hexachlorobiphenyl 0.9901196310630009 67 +2,3,3',4',5',6-Hexachlorobiphenyl 2,3',4,4',5',6-Hexachlorobiphenyl 0.9989072753798693 81 +2,3,3',4',5,6-Hexachlorobiphenyl 2,3',4,4',5',6-Hexachlorobiphenyl 0.9810752931503601 53 +2,3,3',4',5,5',6-Heptachlorobiphenyl 2,3',4,4',5',6-Hexachlorobiphenyl 0.9282875964089626 56 +cis-Prallethrin 2,3',4,4',5',6-Hexachlorobiphenyl 0.006237457039408202 9 +trans-Prallethrin 2,3',4,4',5',6-Hexachlorobiphenyl 0.04070557474004948 7 +trans-Resmethrin 2,3',4,4',5',6-Hexachlorobiphenyl 0.038621400398994275 19 +cis-Tetramethrin 2,3',4,4',5',6-Hexachlorobiphenyl 0.002916203812615412 3 +trans-Tetramethrin 2,3',4,4',5',6-Hexachlorobiphenyl 0.00236513432530603 1 +Bifenthrin 2,3',4,4',5',6-Hexachlorobiphenyl 0.0016943692088993785 1 +cis-Phenothrin 2,3',4,4',5',6-Hexachlorobiphenyl 0.016242574750719847 18 +trans-Phenothrin 2,3',4,4',5',6-Hexachlorobiphenyl 0.011816722713660755 15 +trans-Cyphenothrin 2,3',4,4',5',6-Hexachlorobiphenyl 0.006512475262623839 2 +Chlorpyrifos oxon 2,3',4,4',5',6-Hexachlorobiphenyl 0.20371500539275347 17 +Transfluthrin 2,3',4,4',5',6-Hexachlorobiphenyl 0.0004879252618082492 1 +cis-Allethrin 2,3',4,4',5',6-Hexachlorobiphenyl 0.006661730223420549 9 +trans-Allethrin 2,3',4,4',5',6-Hexachlorobiphenyl 0.012090261567195221 5 +cis-Cypermethrin_isomer1 2,3',4,4',5',6-Hexachlorobiphenyl 0.0015756174177670623 2 +trans-Cypermethrin_isomer1 2,3',4,4',5',6-Hexachlorobiphenyl 0.0023634449675131795 4 +trans-Cypermethrin_isomer2 2,3',4,4',5',6-Hexachlorobiphenyl 0.007190420090551083 8 +cis-Cyfluthrin_isomer1 2,3',4,4',5',6-Hexachlorobiphenyl 0.0084646213742446 5 +trans-Cyfluthrin_isomer1 2,3',4,4',5',6-Hexachlorobiphenyl 0.006367031309624978 2 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 2,3',4,4',5',6-Hexachlorobiphenyl 0.04663850347413299 25 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 2,3',4,4',5',6-Hexachlorobiphenyl 0.07063830099739724 30 +Estragole 2,3',4,4',5',6-Hexachlorobiphenyl 0.044083628449331155 4 +Benzyl cinnamate 2,3',4,4',5',6-Hexachlorobiphenyl 0.00030606026765554696 1 +Camphor 2,3',4,4',5',6-Hexachlorobiphenyl 0.0023418305723389567 1 +Eucalyptol 2,3',4,4',5',6-Hexachlorobiphenyl 0.007478812381009165 2 +Limonene 2,3',4,4',5',6-Hexachlorobiphenyl 0.006716224205659256 3 +delta-Iraldeine 2,3',4,4',5',6-Hexachlorobiphenyl 0.0019115476193699975 2 +Safrole 2,3',4,4',5',6-Hexachlorobiphenyl 0.03583555665449088 4 +Cashmeran 2,3',4,4',5',6-Hexachlorobiphenyl 0.011440402720621941 4 +Phantolide 2,3',4,4',5',6-Hexachlorobiphenyl 0.0006420457842090555 1 +Iprovalicarb isomer 2 2,3',4,4',5',6-Hexachlorobiphenyl 0.017971148425555524 7 +Propoxur 2,3',4,4',5',6-Hexachlorobiphenyl 0.00019053545640983666 1 +Pyraclostrobin 2,3',4,4',5',6-Hexachlorobiphenyl 0.0007412739587516518 2 +Thiobencarb 2,3',4,4',5',6-Hexachlorobiphenyl 0.00579095087060221 3 +Isoprocarb 2,3',4,4',5',6-Hexachlorobiphenyl 0.028856496833763075 3 +Linuron 2,3',4,4',5',6-Hexachlorobiphenyl 0.026821348996836913 11 +Metobromuron 2,3',4,4',5',6-Hexachlorobiphenyl 0.004318906836136513 7 +Monolinuron 2,3',4,4',5',6-Hexachlorobiphenyl 0.026243645246822322 4 +Benalaxyl 2,3',4,4',5',6-Hexachlorobiphenyl 0.0005338041252609093 1 +Benzoximate 2,3',4,4',5',6-Hexachlorobiphenyl 0.00026890739538112056 2 +Boscalid 2,3',4,4',5',6-Hexachlorobiphenyl 0.009416992966699855 6 +Myclobutanil 2,3',4,4',5',6-Hexachlorobiphenyl 0.00837366836015235 3 +Picoxystrobin 2,3',4,4',5',6-Hexachlorobiphenyl 0.009346163511052013 2 +Terbumeton 2,3',4,4',5',6-Hexachlorobiphenyl 0.0007582056886293213 2 +Rotenone 2,3',4,4',5',6-Hexachlorobiphenyl 0.002678161303796691 2 +Enilconazole 2,3',4,4',5',6-Hexachlorobiphenyl 0.001138770634459495 3 +Bupirimate 2,3',4,4',5',6-Hexachlorobiphenyl 0.00041088478431685824 1 +Ethofumesate 2,3',4,4',5',6-Hexachlorobiphenyl 0.0028843126221772047 3 +Fenamidone 2,3',4,4',5',6-Hexachlorobiphenyl 0.003941192991095589 3 +Perylene 2,3,3',4,5,6-Hexachlorobiphenyl 0.0005346121023576851 1 +Anthracene 2,3,3',4,5,6-Hexachlorobiphenyl 0.00037744514143705924 1 +para-Terphenyl 2,3,3',4,5,6-Hexachlorobiphenyl 0.0015353046315176345 2 +Benzo[b]naphtho[2,1-d]thiophene 2,3,3',4,5,6-Hexachlorobiphenyl 0.047765213376852564 7 +2,3-Benzofluorene 2,3,3',4,5,6-Hexachlorobiphenyl 0.00045117196415931206 1 +Benzofluoranthene 2,3,3',4,5,6-Hexachlorobiphenyl 0.001362660173981764 2 +Benzo(k)fluoranthene 2,3,3',4,5,6-Hexachlorobiphenyl 0.0005225584466451501 1 +Dibenzanthracene 2,3,3',4,5,6-Hexachlorobiphenyl 0.0011769603156673188 1 +Benzophenone 2,3,3',4,5,6-Hexachlorobiphenyl 0.001828328596924355 4 +4-Methylbenzophenone 2,3,3',4,5,6-Hexachlorobiphenyl 0.004099409425322855 6 +2,4,6-Tribromophenol 2,3,3',4,5,6-Hexachlorobiphenyl 0.03455494670089082 10 +2,6-Dichloro-4-nitroaniline 2,3,3',4,5,6-Hexachlorobiphenyl 0.01773219055243733 11 +1-Methylphenanthrene 2,3,3',4,5,6-Hexachlorobiphenyl 0.0008405832510296263 3 +Triclosan 2,3,3',4,5,6-Hexachlorobiphenyl 0.5413857546174371 27 +Drometrizole 2,3,3',4,5,6-Hexachlorobiphenyl 0.050479888903136955 4 +Enzacamene 2,3,3',4,5,6-Hexachlorobiphenyl 0.00674688573060795 7 +1,2,7,9-Tetrachlorodibenzofuran 2,3,3',4,5,6-Hexachlorobiphenyl 0.038946737667128035 11 +2,2',3,4,5,5',6-Heptachlorobiphenyl 2,3,3',4,5,6-Hexachlorobiphenyl 0.8561152180106023 51 +2,4,6-Trichlorobiphenyl 2,3,3',4,5,6-Hexachlorobiphenyl 0.6843143531862778 17 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl 2,3,3',4,5,6-Hexachlorobiphenyl 0.57909317549784 36 +Mirex 2,3,3',4,5,6-Hexachlorobiphenyl 0.01058283661070456 15 +beta-Hexachlorocyclohexane 2,3,3',4,5,6-Hexachlorobiphenyl 0.0017687185694771758 3 +delta-Hexachlorocyclohexane 2,3,3',4,5,6-Hexachlorobiphenyl 0.00011909867199405673 1 +Pentachlorobenzene 2,3,3',4,5,6-Hexachlorobiphenyl 0.524466648524202 23 +Hexachlorobenzene 2,3,3',4,5,6-Hexachlorobiphenyl 0.6489210525763874 25 +2,4'-Dichlorodiphenyldichloroethylene 2,3,3',4,5,6-Hexachlorobiphenyl 0.8654978713556449 25 +2,4'-Dichlorodiphenyltrichloroethane 2,3,3',4,5,6-Hexachlorobiphenyl 0.003549510741444848 11 +1,2,7,9-Tetrachlorodibenzo-p-dioxin 2,3,3',4,5,6-Hexachlorobiphenyl 0.031251470357794714 15 +2,4,4'-Trichlorobiphenyl 2,3,3',4,5,6-Hexachlorobiphenyl 0.6826755908953673 15 +2,2',4,5,5'-Pentachlorobiphenyl 2,3,3',4,5,6-Hexachlorobiphenyl 0.9102766469874605 52 +2,3',4,4',5-Pentachlorobiphenyl 2,3,3',4,5,6-Hexachlorobiphenyl 0.9394840238697039 41 +2,2',3,4,4',5'-Hexachlorobiphenyl 2,3,3',4,5,6-Hexachlorobiphenyl 0.9748103725611238 65 +2,2',4,4',5,5'-Hexachlorobiphenyl 2,3,3',4,5,6-Hexachlorobiphenyl 0.008249414943637302 20 +2,2',3,4,4',5,5'-Heptachlorobiphenyl 2,3,3',4,5,6-Hexachlorobiphenyl 0.9222123448774304 58 +2,2',5,5'-Tetrachlorobiphenyl 2,3,3',4,5,6-Hexachlorobiphenyl 0.7968496509294918 30 +2,3',4,6-Tetrachlorobiphenyl 2,3,3',4,5,6-Hexachlorobiphenyl 0.8379070905378911 27 +2,3',5',6-Tetrachlorobiphenyl 2,3,3',4,5,6-Hexachlorobiphenyl 0.8588885971807211 25 +2,2',3,4',5-Pentachlorobiphenyl 2,3,3',4,5,6-Hexachlorobiphenyl 0.88451455566365 55 +2,3,3',4,5-Pentachlorobiphenyl 2,3,3',4,5,6-Hexachlorobiphenyl 0.9465003627710208 44 +3,3',4,5,5'-Pentachlorobiphenyl 2,3,3',4,5,6-Hexachlorobiphenyl 0.9433495766671575 42 +2,3',4,4',5',6-Hexachlorobiphenyl 2,3,3',4,5,6-Hexachlorobiphenyl 0.9901196310630009 67 +2,3,3',4,5,6-Hexachlorobiphenyl 2,3,3',4,5,6-Hexachlorobiphenyl 1.0 94 +2,3,3',4',5',6-Hexachlorobiphenyl 2,3,3',4,5,6-Hexachlorobiphenyl 0.9911376981944364 72 +2,3,3',4',5,6-Hexachlorobiphenyl 2,3,3',4,5,6-Hexachlorobiphenyl 0.9776949172707013 48 +2,3,3',4',5,5',6-Heptachlorobiphenyl 2,3,3',4,5,6-Hexachlorobiphenyl 0.9295011602864819 54 +cis-Prallethrin 2,3,3',4,5,6-Hexachlorobiphenyl 0.007652175961044482 10 +trans-Prallethrin 2,3,3',4,5,6-Hexachlorobiphenyl 0.0245333653090522 12 +trans-Resmethrin 2,3,3',4,5,6-Hexachlorobiphenyl 0.0307605805242275 18 +cis-Tetramethrin 2,3,3',4,5,6-Hexachlorobiphenyl 0.003832487629522929 4 +trans-Tetramethrin 2,3,3',4,5,6-Hexachlorobiphenyl 0.0035840589163938326 3 +Bifenthrin 2,3,3',4,5,6-Hexachlorobiphenyl 0.000773756026349221 2 +Fenpropathrin 2,3,3',4,5,6-Hexachlorobiphenyl 0.0017311944715708869 1 +cis-Phenothrin 2,3,3',4,5,6-Hexachlorobiphenyl 0.016516249200239072 22 +trans-Phenothrin 2,3,3',4,5,6-Hexachlorobiphenyl 0.012104201415982284 18 +Chlorpyrifos oxon 2,3,3',4,5,6-Hexachlorobiphenyl 0.20333086657182933 24 +Transfluthrin 2,3,3',4,5,6-Hexachlorobiphenyl 0.0003167665699966116 1 +cis-Permethrin 2,3,3',4,5,6-Hexachlorobiphenyl 0.008921342968978641 3 +trans-Permethrin 2,3,3',4,5,6-Hexachlorobiphenyl 0.008611525482840377 3 +cis-Allethrin 2,3,3',4,5,6-Hexachlorobiphenyl 0.007504811343178871 13 +trans-Allethrin 2,3,3',4,5,6-Hexachlorobiphenyl 0.012564189843715143 8 +cis-Cypermethrin_isomer1 2,3,3',4,5,6-Hexachlorobiphenyl 0.0021117536277365 4 +trans-Cypermethrin_isomer1 2,3,3',4,5,6-Hexachlorobiphenyl 0.0029957631222392637 5 +cis-Cypermethrin_isomer2 2,3,3',4,5,6-Hexachlorobiphenyl 0.00029646607267017815 2 +trans-Cypermethrin_isomer2 2,3,3',4,5,6-Hexachlorobiphenyl 0.007980376224524821 10 +cis-Cyfluthrin_isomer1 2,3,3',4,5,6-Hexachlorobiphenyl 0.013301262684449854 7 +trans-Cyfluthrin_isomer1 2,3,3',4,5,6-Hexachlorobiphenyl 0.010043379061470237 2 +cis-Cyfluthrin_isomer2 2,3,3',4,5,6-Hexachlorobiphenyl 0.0004881431813506673 2 +trans-Cyfluthrin_Isomer2 2,3,3',4,5,6-Hexachlorobiphenyl 0.0003248798759879069 2 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 2,3,3',4,5,6-Hexachlorobiphenyl 0.04435076533361267 23 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 2,3,3',4,5,6-Hexachlorobiphenyl 0.06802423009532912 32 +Estragole 2,3,3',4,5,6-Hexachlorobiphenyl 0.03075646633429548 5 +Benzyl benzoate 2,3,3',4,5,6-Hexachlorobiphenyl 0.0070274426367093815 1 +Benzyl cinnamate 2,3,3',4,5,6-Hexachlorobiphenyl 0.003965155211963004 2 +Benzyl salicylate 2,3,3',4,5,6-Hexachlorobiphenyl 0.00020574273025823902 1 +Camphor 2,3,3',4,5,6-Hexachlorobiphenyl 0.0026768295799112964 1 +Eucalyptol 2,3,3',4,5,6-Hexachlorobiphenyl 0.0049714559519479715 3 +Limonene 2,3,3',4,5,6-Hexachlorobiphenyl 0.004574012715270384 4 +Isomethyl-alpha-ionone 2,3,3',4,5,6-Hexachlorobiphenyl 8.031825338967273e-05 1 +delta-Iraldeine 2,3,3',4,5,6-Hexachlorobiphenyl 0.002296448359759096 4 +Safrole 2,3,3',4,5,6-Hexachlorobiphenyl 0.03306897060246328 7 +Cashmeran 2,3,3',4,5,6-Hexachlorobiphenyl 0.008154203135924886 6 +Phantolide 2,3,3',4,5,6-Hexachlorobiphenyl 0.0004168233472703723 1 +Iprovalicarb isomer 2 2,3,3',4,5,6-Hexachlorobiphenyl 0.02254171027122866 10 +Propoxur 2,3,3',4,5,6-Hexachlorobiphenyl 0.0004622621338176702 2 +Pyraclostrobin 2,3,3',4,5,6-Hexachlorobiphenyl 0.0005338002783421106 2 +Thiobencarb 2,3,3',4,5,6-Hexachlorobiphenyl 0.0042989020712495985 4 +Isoprocarb 2,3,3',4,5,6-Hexachlorobiphenyl 0.03167328967368472 4 +Linuron 2,3,3',4,5,6-Hexachlorobiphenyl 0.030894265429550885 17 +Metobromuron 2,3,3',4,5,6-Hexachlorobiphenyl 0.004608213127362392 7 +Monolinuron 2,3,3',4,5,6-Hexachlorobiphenyl 0.025796469064046073 4 +Pirimicarb 2,3,3',4,5,6-Hexachlorobiphenyl 0.0009654194762753057 1 +Benalaxyl 2,3,3',4,5,6-Hexachlorobiphenyl 0.0034940090981825777 2 +Benzoximate 2,3,3',4,5,6-Hexachlorobiphenyl 0.0012328519978618228 6 +Boscalid 2,3,3',4,5,6-Hexachlorobiphenyl 0.00673683182839067 8 +Myclobutanil 2,3,3',4,5,6-Hexachlorobiphenyl 0.009072894910546189 4 +Oxadixyl 2,3,3',4,5,6-Hexachlorobiphenyl 0.00030439694731344553 2 +Picoxystrobin 2,3,3',4,5,6-Hexachlorobiphenyl 0.013086473273414995 3 +Terbumeton 2,3,3',4,5,6-Hexachlorobiphenyl 0.0016425755484550592 3 +Rotenone 2,3,3',4,5,6-Hexachlorobiphenyl 0.002139742142308696 3 +Enilconazole 2,3,3',4,5,6-Hexachlorobiphenyl 0.001866321958955362 7 +Acibenzolar-S-methyl 2,3,3',4,5,6-Hexachlorobiphenyl 8.828868467117462e-05 1 +Bupirimate 2,3,3',4,5,6-Hexachlorobiphenyl 0.0012509662919911277 2 +Ethofumesate 2,3,3',4,5,6-Hexachlorobiphenyl 0.0037623721073201757 3 +Fenamidone 2,3,3',4,5,6-Hexachlorobiphenyl 0.0032602230184353796 4 +Anthracene 2,3,3',4',5',6-Hexachlorobiphenyl 0.00042561943453368406 1 +para-Terphenyl 2,3,3',4',5',6-Hexachlorobiphenyl 0.0005950164812144785 1 +Benzo[b]naphtho[2,1-d]thiophene 2,3,3',4',5',6-Hexachlorobiphenyl 0.03686368048622888 5 +2,3-Benzofluorene 2,3,3',4',5',6-Hexachlorobiphenyl 0.0005087562010516949 1 +Benzofluoranthene 2,3,3',4',5',6-Hexachlorobiphenyl 0.0006598694517344113 1 +Benzophenone 2,3,3',4',5',6-Hexachlorobiphenyl 0.0009972279014523525 2 +4-Methylbenzophenone 2,3,3',4',5',6-Hexachlorobiphenyl 0.002333894714387482 3 +2,4,6-Tribromophenol 2,3,3',4',5',6-Hexachlorobiphenyl 0.037431839677346625 10 +2,6-Dichloro-4-nitroaniline 2,3,3',4',5',6-Hexachlorobiphenyl 0.007153559929764287 6 +1-Methylphenanthrene 2,3,3',4',5',6-Hexachlorobiphenyl 0.0006297360500837462 1 +Triclosan 2,3,3',4',5',6-Hexachlorobiphenyl 0.5364285255116091 24 +Drometrizole 2,3,3',4',5',6-Hexachlorobiphenyl 0.045891009391288075 2 +Enzacamene 2,3,3',4',5',6-Hexachlorobiphenyl 0.005783957498471588 5 +1,2,7,9-Tetrachlorodibenzofuran 2,3,3',4',5',6-Hexachlorobiphenyl 0.03210286151039192 11 +2,2',3,4,5,5',6-Heptachlorobiphenyl 2,3,3',4',5',6-Hexachlorobiphenyl 0.8604079453558884 50 +2,4,6-Trichlorobiphenyl 2,3,3',4',5',6-Hexachlorobiphenyl 0.6724740050825185 12 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl 2,3,3',4',5',6-Hexachlorobiphenyl 0.5797775194220892 37 +Mirex 2,3,3',4',5',6-Hexachlorobiphenyl 0.013683003189193235 14 +beta-Hexachlorocyclohexane 2,3,3',4',5',6-Hexachlorobiphenyl 0.0008431430052751506 1 +epsilon-Hexachlorocyclohexane 2,3,3',4',5',6-Hexachlorobiphenyl 0.00021713666412808127 1 +Pentachlorobenzene 2,3,3',4',5',6-Hexachlorobiphenyl 0.5184362655469649 25 +Hexachlorobenzene 2,3,3',4',5',6-Hexachlorobiphenyl 0.6500600972789998 25 +2,4'-Dichlorodiphenyldichloroethylene 2,3,3',4',5',6-Hexachlorobiphenyl 0.8526725422594769 23 +2,4'-Dichlorodiphenyldichloroethane 2,3,3',4',5',6-Hexachlorobiphenyl 0.00013952962688051348 1 +2,4'-Dichlorodiphenyltrichloroethane 2,3,3',4',5',6-Hexachlorobiphenyl 0.002788601649485342 8 +1,2,7,9-Tetrachlorodibenzo-p-dioxin 2,3,3',4',5',6-Hexachlorobiphenyl 0.03330054991398161 15 +2,4,4'-Trichlorobiphenyl 2,3,3',4',5',6-Hexachlorobiphenyl 0.6702339135808503 10 +2,2',4,5,5'-Pentachlorobiphenyl 2,3,3',4',5',6-Hexachlorobiphenyl 0.9050522513662855 46 +2,3',4,4',5-Pentachlorobiphenyl 2,3,3',4',5',6-Hexachlorobiphenyl 0.9231715502123233 38 +2,2',3,4,4',5'-Hexachlorobiphenyl 2,3,3',4',5',6-Hexachlorobiphenyl 0.9828222994285938 73 +2,2',4,4',5,5'-Hexachlorobiphenyl 2,3,3',4',5',6-Hexachlorobiphenyl 0.009993029687604094 22 +2,2',3,4,4',5,5'-Heptachlorobiphenyl 2,3,3',4',5',6-Hexachlorobiphenyl 0.9235982049903578 61 +2,2',5,5'-Tetrachlorobiphenyl 2,3,3',4',5',6-Hexachlorobiphenyl 0.7895128597342054 24 +2,3',4,6-Tetrachlorobiphenyl 2,3,3',4',5',6-Hexachlorobiphenyl 0.823431037562804 21 +2,3',5',6-Tetrachlorobiphenyl 2,3,3',4',5',6-Hexachlorobiphenyl 0.8459652964447236 21 +2,2',3,4',5-Pentachlorobiphenyl 2,3,3',4',5',6-Hexachlorobiphenyl 0.8803821125743873 49 +2,3,3',4,5-Pentachlorobiphenyl 2,3,3',4',5',6-Hexachlorobiphenyl 0.9320210377138928 39 +3,3',4,5,5'-Pentachlorobiphenyl 2,3,3',4',5',6-Hexachlorobiphenyl 0.9284922330569042 38 +2,3',4,4',5',6-Hexachlorobiphenyl 2,3,3',4',5',6-Hexachlorobiphenyl 0.9989072753798693 81 +2,3,3',4,5,6-Hexachlorobiphenyl 2,3,3',4',5',6-Hexachlorobiphenyl 0.9911376981944364 72 +2,3,3',4',5',6-Hexachlorobiphenyl 2,3,3',4',5',6-Hexachlorobiphenyl 1.0 88 +2,3,3',4',5,6-Hexachlorobiphenyl 2,3,3',4',5',6-Hexachlorobiphenyl 0.9833269644440211 55 +2,3,3',4',5,5',6-Heptachlorobiphenyl 2,3,3',4',5',6-Hexachlorobiphenyl 0.9307245289018314 57 +cis-Prallethrin 2,3,3',4',5',6-Hexachlorobiphenyl 0.0068538769271734796 10 +trans-Prallethrin 2,3,3',4',5',6-Hexachlorobiphenyl 0.04261001920345955 6 +trans-Resmethrin 2,3,3',4',5',6-Hexachlorobiphenyl 0.039105194101706826 20 +cis-Tetramethrin 2,3,3',4',5',6-Hexachlorobiphenyl 0.003105912123022258 3 +trans-Tetramethrin 2,3,3',4',5',6-Hexachlorobiphenyl 0.0027147050511408095 1 +Bifenthrin 2,3,3',4',5',6-Hexachlorobiphenyl 0.008940100073677999 4 +cis-Phenothrin 2,3,3',4',5',6-Hexachlorobiphenyl 0.017669794237607728 18 +trans-Phenothrin 2,3,3',4',5',6-Hexachlorobiphenyl 0.013295953870693595 16 +trans-Cyphenothrin 2,3,3',4',5',6-Hexachlorobiphenyl 0.006035374080486708 2 +Chlorpyrifos oxon 2,3,3',4',5',6-Hexachlorobiphenyl 0.20235003448562544 18 +Transfluthrin 2,3,3',4',5',6-Hexachlorobiphenyl 0.0005337690124505558 2 +cis-Allethrin 2,3,3',4',5',6-Hexachlorobiphenyl 0.00792230481479735 11 +trans-Allethrin 2,3,3',4',5',6-Hexachlorobiphenyl 0.02038886059018932 7 +cis-Cypermethrin_isomer1 2,3,3',4',5',6-Hexachlorobiphenyl 0.001813452720119308 3 +trans-Cypermethrin_isomer1 2,3,3',4',5',6-Hexachlorobiphenyl 0.002639526001029236 4 +trans-Cypermethrin_isomer2 2,3,3',4',5',6-Hexachlorobiphenyl 0.007646879454152594 8 +cis-Cyfluthrin_isomer1 2,3,3',4',5',6-Hexachlorobiphenyl 0.01041828670922557 5 +trans-Cyfluthrin_isomer1 2,3,3',4',5',6-Hexachlorobiphenyl 0.007556154631441026 3 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 2,3,3',4',5',6-Hexachlorobiphenyl 0.04475719591989892 25 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 2,3,3',4',5',6-Hexachlorobiphenyl 0.06864908363137463 30 +Estragole 2,3,3',4',5',6-Hexachlorobiphenyl 0.03643049252258748 4 +Benzyl cinnamate 2,3,3',4',5',6-Hexachlorobiphenyl 0.00024401640551521608 1 +Camphor 2,3,3',4',5',6-Hexachlorobiphenyl 0.0022873287391689447 1 +Eucalyptol 2,3,3',4',5',6-Hexachlorobiphenyl 0.006115697180732896 2 +Limonene 2,3,3',4',5',6-Hexachlorobiphenyl 0.005425801277913351 3 +delta-Iraldeine 2,3,3',4',5',6-Hexachlorobiphenyl 0.001446500016362333 2 +Safrole 2,3,3',4',5',6-Hexachlorobiphenyl 0.030501945079011175 4 +Cashmeran 2,3,3',4',5',6-Hexachlorobiphenyl 0.009560555376124952 4 +Phantolide 2,3,3',4',5',6-Hexachlorobiphenyl 0.0005240147912740286 1 +Iprovalicarb isomer 2 2,3,3',4',5',6-Hexachlorobiphenyl 0.02381426066150231 9 +Propoxur 2,3,3',4',5',6-Hexachlorobiphenyl 0.00014681332152572781 1 +Pyraclostrobin 2,3,3',4',5',6-Hexachlorobiphenyl 0.0006212192804646839 2 +Thiobencarb 2,3,3',4',5',6-Hexachlorobiphenyl 0.004851623531567849 3 +Isoprocarb 2,3,3',4',5',6-Hexachlorobiphenyl 0.028488459266357652 3 +Linuron 2,3,3',4',5',6-Hexachlorobiphenyl 0.031277411566755876 13 +Metobromuron 2,3,3',4',5',6-Hexachlorobiphenyl 0.004305762294687494 6 +Monolinuron 2,3,3',4',5',6-Hexachlorobiphenyl 0.02637001168024004 4 +Benalaxyl 2,3,3',4',5',6-Hexachlorobiphenyl 0.00035978143677749963 1 +Benzoximate 2,3,3',4',5',6-Hexachlorobiphenyl 0.000985745768790445 5 +Boscalid 2,3,3',4',5',6-Hexachlorobiphenyl 0.00901003576546339 7 +Myclobutanil 2,3,3',4',5',6-Hexachlorobiphenyl 0.00832116740070797 3 +Picoxystrobin 2,3,3',4',5',6-Hexachlorobiphenyl 0.006724996888424432 2 +Terbumeton 2,3,3',4',5',6-Hexachlorobiphenyl 0.0005791699039000111 2 +Rotenone 2,3,3',4',5',6-Hexachlorobiphenyl 0.0027295502197703467 2 +Enilconazole 2,3,3',4',5',6-Hexachlorobiphenyl 0.0012601785070781553 5 +Bupirimate 2,3,3',4',5',6-Hexachlorobiphenyl 0.0004034451895576494 1 +Ethofumesate 2,3,3',4',5',6-Hexachlorobiphenyl 0.0028659464666977367 3 +Fenamidone 2,3,3',4',5',6-Hexachlorobiphenyl 0.003902911013387605 3 +Benzo[b]naphtho[2,1-d]thiophene 2,3,3',4',5,6-Hexachlorobiphenyl 0.028834981186789472 3 +Benzophenone 2,3,3',4',5,6-Hexachlorobiphenyl 0.00014464579329809417 1 +4-Methylbenzophenone 2,3,3',4',5,6-Hexachlorobiphenyl 0.0005800158481665128 1 +2,4,6-Tribromophenol 2,3,3',4',5,6-Hexachlorobiphenyl 0.02998264018544258 9 +2,6-Dichloro-4-nitroaniline 2,3,3',4',5,6-Hexachlorobiphenyl 0.006031103781943743 4 +Triclosan 2,3,3',4',5,6-Hexachlorobiphenyl 0.5370031716550774 15 +Drometrizole 2,3,3',4',5,6-Hexachlorobiphenyl 0.04655861858270799 1 +Enzacamene 2,3,3',4',5,6-Hexachlorobiphenyl 0.0009234429522880376 2 +1,2,7,9-Tetrachlorodibenzofuran 2,3,3',4',5,6-Hexachlorobiphenyl 0.029194550754218954 5 +2,2',3,4,5,5',6-Heptachlorobiphenyl 2,3,3',4',5,6-Hexachlorobiphenyl 0.8300370907898978 36 +2,4,6-Trichlorobiphenyl 2,3,3',4',5,6-Hexachlorobiphenyl 0.6967340962128333 7 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl 2,3,3',4',5,6-Hexachlorobiphenyl 0.5635588661140523 26 +Mirex 2,3,3',4',5,6-Hexachlorobiphenyl 0.008036983898065493 9 +beta-Hexachlorocyclohexane 2,3,3',4',5,6-Hexachlorobiphenyl 0.001111901792096843 1 +Pentachlorobenzene 2,3,3',4',5,6-Hexachlorobiphenyl 0.4626492585964486 15 +Hexachlorobenzene 2,3,3',4',5,6-Hexachlorobiphenyl 0.6053155144479013 17 +2,4'-Dichlorodiphenyldichloroethylene 2,3,3',4',5,6-Hexachlorobiphenyl 0.8672970362375451 15 +2,4'-Dichlorodiphenyltrichloroethane 2,3,3',4',5,6-Hexachlorobiphenyl 0.001963069297672834 4 +1,2,7,9-Tetrachlorodibenzo-p-dioxin 2,3,3',4',5,6-Hexachlorobiphenyl 0.012629807518321934 9 +2,4,4'-Trichlorobiphenyl 2,3,3',4',5,6-Hexachlorobiphenyl 0.7003047005694233 6 +2,2',4,5,5'-Pentachlorobiphenyl 2,3,3',4',5,6-Hexachlorobiphenyl 0.8900917769643969 31 +2,3',4,4',5-Pentachlorobiphenyl 2,3,3',4',5,6-Hexachlorobiphenyl 0.9251041076428814 27 +2,2',3,4,4',5'-Hexachlorobiphenyl 2,3,3',4',5,6-Hexachlorobiphenyl 0.9608636317106162 49 +2,2',4,4',5,5'-Hexachlorobiphenyl 2,3,3',4',5,6-Hexachlorobiphenyl 0.008250438021594676 15 +2,2',3,4,4',5,5'-Heptachlorobiphenyl 2,3,3',4',5,6-Hexachlorobiphenyl 0.8969912622071751 43 +2,2',5,5'-Tetrachlorobiphenyl 2,3,3',4',5,6-Hexachlorobiphenyl 0.7783516842422964 15 +2,3',4,6-Tetrachlorobiphenyl 2,3,3',4',5,6-Hexachlorobiphenyl 0.8322080094290027 13 +2,3',5',6-Tetrachlorobiphenyl 2,3,3',4',5,6-Hexachlorobiphenyl 0.8522206009934189 13 +2,2',3,4',5-Pentachlorobiphenyl 2,3,3',4',5,6-Hexachlorobiphenyl 0.8560112568755651 32 +2,3,3',4,5-Pentachlorobiphenyl 2,3,3',4',5,6-Hexachlorobiphenyl 0.9349091913821012 27 +3,3',4,5,5'-Pentachlorobiphenyl 2,3,3',4',5,6-Hexachlorobiphenyl 0.9294121759856865 27 +2,3',4,4',5',6-Hexachlorobiphenyl 2,3,3',4',5,6-Hexachlorobiphenyl 0.9810752931503601 53 +2,3,3',4,5,6-Hexachlorobiphenyl 2,3,3',4',5,6-Hexachlorobiphenyl 0.9776949172707013 48 +2,3,3',4',5',6-Hexachlorobiphenyl 2,3,3',4',5,6-Hexachlorobiphenyl 0.9833269644440211 55 +2,3,3',4',5,6-Hexachlorobiphenyl 2,3,3',4',5,6-Hexachlorobiphenyl 1.0 55 +2,3,3',4',5,5',6-Heptachlorobiphenyl 2,3,3',4',5,6-Hexachlorobiphenyl 0.9212246849388486 41 +cis-Prallethrin 2,3,3',4',5,6-Hexachlorobiphenyl 0.0031681140449863064 5 +trans-Prallethrin 2,3,3',4',5,6-Hexachlorobiphenyl 0.029989200167041336 4 +trans-Resmethrin 2,3,3',4',5,6-Hexachlorobiphenyl 0.03485806906847355 16 +cis-Tetramethrin 2,3,3',4',5,6-Hexachlorobiphenyl 0.002732235407677882 3 +trans-Tetramethrin 2,3,3',4',5,6-Hexachlorobiphenyl 0.0028166969007038804 1 +Bifenthrin 2,3,3',4',5,6-Hexachlorobiphenyl 0.00195964707843927 1 +cis-Phenothrin 2,3,3',4',5,6-Hexachlorobiphenyl 0.015078372347789588 12 +trans-Phenothrin 2,3,3',4',5,6-Hexachlorobiphenyl 0.010516294687210749 10 +trans-Cyphenothrin 2,3,3',4',5,6-Hexachlorobiphenyl 0.006781552085745476 1 +Chlorpyrifos oxon 2,3,3',4',5,6-Hexachlorobiphenyl 0.188218892856505 11 +Transfluthrin 2,3,3',4',5,6-Hexachlorobiphenyl 0.000113973513497417 1 +cis-Allethrin 2,3,3',4',5,6-Hexachlorobiphenyl 0.0061949325248371965 6 +trans-Allethrin 2,3,3',4',5,6-Hexachlorobiphenyl 0.01664706213943831 4 +cis-Cypermethrin_isomer1 2,3,3',4',5,6-Hexachlorobiphenyl 0.001288259196733961 2 +trans-Cypermethrin_isomer1 2,3,3',4',5,6-Hexachlorobiphenyl 0.00253807053502134 3 +trans-Cypermethrin_isomer2 2,3,3',4',5,6-Hexachlorobiphenyl 0.005728391762963188 7 +cis-Cyfluthrin_isomer1 2,3,3',4',5,6-Hexachlorobiphenyl 0.0019013916163734045 4 +trans-Cyfluthrin_isomer1 2,3,3',4',5,6-Hexachlorobiphenyl 0.0005090842284250595 1 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 2,3,3',4',5,6-Hexachlorobiphenyl 0.03106024907262832 16 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 2,3,3',4',5,6-Hexachlorobiphenyl 0.044798286026214995 20 +Estragole 2,3,3',4',5,6-Hexachlorobiphenyl 0.009696854894270624 2 +Eucalyptol 2,3,3',4',5,6-Hexachlorobiphenyl 0.0010621664195612913 1 +Limonene 2,3,3',4',5,6-Hexachlorobiphenyl 0.001085173929987277 2 +Safrole 2,3,3',4',5,6-Hexachlorobiphenyl 0.012595058910778395 2 +Cashmeran 2,3,3',4',5,6-Hexachlorobiphenyl 0.0023920569340033474 2 +Phantolide 2,3,3',4',5,6-Hexachlorobiphenyl 0.00014997422675210484 1 +Iprovalicarb isomer 2 2,3,3',4',5,6-Hexachlorobiphenyl 0.025600691864268575 9 +Pyraclostrobin 2,3,3',4',5,6-Hexachlorobiphenyl 0.0004986683415853897 1 +Thiobencarb 2,3,3',4',5,6-Hexachlorobiphenyl 0.0013118168342909292 2 +Isoprocarb 2,3,3',4',5,6-Hexachlorobiphenyl 0.022287444835818924 2 +Linuron 2,3,3',4',5,6-Hexachlorobiphenyl 0.02445141076628298 9 +Metobromuron 2,3,3',4',5,6-Hexachlorobiphenyl 0.002571588153407742 3 +Monolinuron 2,3,3',4',5,6-Hexachlorobiphenyl 0.02517421773392762 3 +Benzoximate 2,3,3',4',5,6-Hexachlorobiphenyl 0.0005853111415666565 3 +Boscalid 2,3,3',4',5,6-Hexachlorobiphenyl 0.00127970275727569 4 +Myclobutanil 2,3,3',4',5,6-Hexachlorobiphenyl 0.005681012681537781 2 +Picoxystrobin 2,3,3',4',5,6-Hexachlorobiphenyl 0.0006994830768493508 1 +Terbumeton 2,3,3',4',5,6-Hexachlorobiphenyl 0.00011196087843515702 1 +Rotenone 2,3,3',4',5,6-Hexachlorobiphenyl 0.0024171274347191967 2 +Bupirimate 2,3,3',4',5,6-Hexachlorobiphenyl 0.00042417025397102767 1 +Ethofumesate 2,3,3',4',5,6-Hexachlorobiphenyl 0.002469763900585462 2 +Fenamidone 2,3,3',4',5,6-Hexachlorobiphenyl 0.0028816112771112476 3 +Perylene 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.0005961644717473801 1 +Anthracene 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.0007875245702194445 1 +para-Terphenyl 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.0022246099543325806 2 +Benzo[b]naphtho[2,1-d]thiophene 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.026567547810561126 4 +2,3-Benzofluorene 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.0009413527110637727 1 +Benzofluoranthene 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.002087951550220768 2 +Benzo(k)fluoranthene 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.0005827230227813027 1 +Dibenzanthracene 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.0013124692122812932 1 +Benzophenone 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.0024976817874230294 3 +4-Methylbenzophenone 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.0029934046692880437 3 +2,4,6-Tribromophenol 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.0398332830070199 13 +2,6-Dichloro-4-nitroaniline 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.020556135862225575 9 +1-Methylphenanthrene 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.0013610782490463354 2 +Triclosan 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.4191037457257604 20 +Drometrizole 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.03910805772935609 2 +Enzacamene 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.004636187423730531 5 +1,2,7,9-Tetrachlorodibenzofuran 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.030502389200618908 12 +2,2',3,4,5,5',6-Heptachlorobiphenyl 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.9317290919148558 78 +2,4,6-Trichlorobiphenyl 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.5498222491882377 13 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.6179577693709986 55 +Mirex 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.005016652307959818 10 +beta-Hexachlorocyclohexane 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.0008184696657350032 2 +Pentachlorobenzene 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.483199417089809 21 +Hexachlorobenzene 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.6519228124591175 24 +2,4'-Dichlorodiphenyldichloroethylene 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.7534967783900383 23 +2,4'-Dichlorodiphenyldichloroethane 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.00024113764043739161 1 +2,4'-Dichlorodiphenyltrichloroethane 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.003465860019412151 7 +1,2,7,9-Tetrachlorodibenzo-p-dioxin 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.028870186025323777 14 +2,4,4'-Trichlorobiphenyl 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.5487891719683952 12 +2,2',4,5,5'-Pentachlorobiphenyl 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.8245523288080036 32 +2,3',4,4',5-Pentachlorobiphenyl 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.8369277497463926 25 +2,2',3,4,4',5'-Hexachlorobiphenyl 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.9123740325736371 52 +2,2',4,4',5,5'-Hexachlorobiphenyl 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.014408238131069824 29 +2,2',3,4,4',5,5'-Heptachlorobiphenyl 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.976208506909709 92 +2,2',5,5'-Tetrachlorobiphenyl 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.6903330009006515 20 +2,3',4,6-Tetrachlorobiphenyl 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.7178162220798506 17 +2,3',5',6-Tetrachlorobiphenyl 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.7416670622859031 17 +2,2',3,4',5-Pentachlorobiphenyl 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.8013419302346979 34 +2,3,3',4,5-Pentachlorobiphenyl 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.850817402844601 26 +3,3',4,5,5'-Pentachlorobiphenyl 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.8441283172419195 25 +2,3',4,4',5',6-Hexachlorobiphenyl 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.9282875964089626 56 +2,3,3',4,5,6-Hexachlorobiphenyl 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.9295011602864819 54 +2,3,3',4',5',6-Hexachlorobiphenyl 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.9307245289018314 57 +2,3,3',4',5,6-Hexachlorobiphenyl 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.9212246849388486 41 +2,3,3',4',5,5',6-Heptachlorobiphenyl 2,3,3',4',5,5',6-Heptachlorobiphenyl 1.0 101 +cis-Prallethrin 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.006266692013266459 8 +trans-Prallethrin 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.04396244419342662 7 +trans-Resmethrin 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.02007959217120453 17 +cis-Tetramethrin 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.0018963481718301239 5 +cis-Phenothrin 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.037208440036181234 17 +trans-Phenothrin 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.031766224276156614 15 +trans-Cyphenothrin 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.005660245409874705 3 +Deltamethrin 2,3,3',4',5,5',6-Heptachlorobiphenyl 8.325699611055228e-05 1 +Chlorpyrifos oxon 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.28778543803739703 20 +Transfluthrin 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.0004763610868651247 1 +cis-Permethrin 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.0023032063624700873 2 +trans-Permethrin 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.0023715199521180583 2 +cis-Allethrin 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.010332904307179192 9 +trans-Allethrin 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.005134382802425483 6 +cis-Cypermethrin_isomer1 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.0002780669575866748 1 +trans-Cypermethrin_isomer1 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.003814338413078803 5 +cis-Cypermethrin_isomer2 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.00013924089428747123 1 +trans-Cypermethrin_isomer2 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.005081688289842749 6 +cis-Cyfluthrin_isomer1 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.019063188042600765 4 +trans-Cyfluthrin_isomer1 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.017171184271995543 2 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.049076934209698615 34 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.04474656661838183 42 +Estragole 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.03640356889093336 4 +Benzyl cinnamate 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.00015387539525127668 1 +Camphor 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.0009022896986470351 1 +Eucalyptol 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.007506838582616811 2 +Limonene 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.007383322058394294 4 +delta-Iraldeine 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.0027543075398976757 2 +Safrole 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.03698021425150724 5 +Cashmeran 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.009230910547695094 4 +Phantolide 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.0006268288435190551 1 +Iprovalicarb isomer 2 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.02915522452253817 7 +Propoxur 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.00027164900978667055 1 +Pyraclostrobin 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.0013888462618293046 1 +Thiobencarb 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.004347744790959241 2 +Isoprocarb 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.020238514940510065 3 +Linuron 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.029899646220785284 12 +Metobromuron 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.0046086158962365025 6 +Monolinuron 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.02986353741517431 3 +Benzoximate 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.0012422634679599299 2 +Boscalid 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.0064980387651689215 5 +Myclobutanil 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.007028641831974191 3 +Picoxystrobin 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.0029235434488844615 1 +Terbumeton 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.0004679491234509868 1 +Rotenone 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.0003928994998273911 2 +Enilconazole 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.001661072643986318 4 +Bupirimate 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.0002637480952731694 1 +Ethofumesate 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.0009151070041004416 1 +Fenamidone 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.004129652769687335 4 +Acenaphthene cis-Prallethrin 0.0006330503946860176 1 +para-Terphenyl cis-Prallethrin 0.003550429251705079 2 +2,3-Benzofluorene cis-Prallethrin 0.00022381665493944618 1 +Indeno[1,2,3-cd]pyrene cis-Prallethrin 0.013477062688349905 1 +Benzophenone cis-Prallethrin 0.015557702507530186 1 +4-Methylbenzophenone cis-Prallethrin 0.0166136679602503 1 +2,4,6-Tribromophenol cis-Prallethrin 0.006040901555197779 6 +2,6-Dichloro-4-nitroaniline cis-Prallethrin 0.004461017980772748 2 +1-Methylphenanthrene cis-Prallethrin 0.0006418251294077127 2 +Triclosan cis-Prallethrin 0.08206269848971805 18 +Drometrizole cis-Prallethrin 0.0028165959921245282 1 +Enzacamene cis-Prallethrin 0.0015585403131052067 2 +1,2,7,9-Tetrachlorodibenzofuran cis-Prallethrin 0.045298979122720656 13 +2,2',3,4,5,5',6-Heptachlorobiphenyl cis-Prallethrin 0.006141377227322307 8 +2,4,6-Trichlorobiphenyl cis-Prallethrin 0.0558537047319532 12 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl cis-Prallethrin 0.00799192279495765 8 +Mirex cis-Prallethrin 0.003237334824327734 6 +beta-Hexachlorocyclohexane cis-Prallethrin 0.0017985653683362528 5 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane cis-Prallethrin 0.00986000565915901 6 +Lindane cis-Prallethrin 0.010623348277194484 6 +delta-Hexachlorocyclohexane cis-Prallethrin 0.009642191370475584 6 +epsilon-Hexachlorocyclohexane cis-Prallethrin 0.011246176970869824 6 +Pentachlorobenzene cis-Prallethrin 0.00780077704428849 6 +Hexachlorobenzene cis-Prallethrin 0.007220839546199984 5 +2,4'-Dichlorodiphenyldichloroethylene cis-Prallethrin 0.012916642339510748 13 +2,4'-Dichlorodiphenyldichloroethane cis-Prallethrin 0.009228354411234983 4 +2,4'-Dichlorodiphenyltrichloroethane cis-Prallethrin 0.0032995349376315295 7 +1,2,7,9-Tetrachlorodibenzo-p-dioxin cis-Prallethrin 0.05199205078326545 5 +2,4,4'-Trichlorobiphenyl cis-Prallethrin 0.07425253885973077 11 +2,2',4,5,5'-Pentachlorobiphenyl cis-Prallethrin 0.007705437462969809 15 +2,3',4,4',5-Pentachlorobiphenyl cis-Prallethrin 0.009580675006898404 12 +2,2',3,4,4',5'-Hexachlorobiphenyl cis-Prallethrin 0.005021334395746942 9 +2,2',4,4',5,5'-Hexachlorobiphenyl cis-Prallethrin 0.016570048288067095 11 +2,2',3,4,4',5,5'-Heptachlorobiphenyl cis-Prallethrin 0.0060401317768678684 9 +2,2',5,5'-Tetrachlorobiphenyl cis-Prallethrin 0.04397318119980953 20 +2,3',4,6-Tetrachlorobiphenyl cis-Prallethrin 0.05452856098139117 15 +2,3',5',6-Tetrachlorobiphenyl cis-Prallethrin 0.046432784557072095 14 +2,2',3,4',5-Pentachlorobiphenyl cis-Prallethrin 0.009260258421627594 16 +2,3,3',4,5-Pentachlorobiphenyl cis-Prallethrin 0.010549050814252699 11 +3,3',4,5,5'-Pentachlorobiphenyl cis-Prallethrin 0.011354791566824235 12 +2,3',4,4',5',6-Hexachlorobiphenyl cis-Prallethrin 0.006237457039408202 9 +2,3,3',4,5,6-Hexachlorobiphenyl cis-Prallethrin 0.007652175961044482 10 +2,3,3',4',5',6-Hexachlorobiphenyl cis-Prallethrin 0.0068538769271734796 10 +2,3,3',4',5,6-Hexachlorobiphenyl cis-Prallethrin 0.0031681140449863064 5 +2,3,3',4',5,5',6-Heptachlorobiphenyl cis-Prallethrin 0.006266692013266459 8 +cis-Prallethrin cis-Prallethrin 1.0 51 +trans-Prallethrin cis-Prallethrin 0.029883651780101477 22 +cis-Resmethrin cis-Prallethrin 0.00013106734393200184 1 +trans-Resmethrin cis-Prallethrin 0.030740990560095605 12 +cis-Tetramethrin cis-Prallethrin 0.6514781796149919 5 +trans-Tetramethrin cis-Prallethrin 0.6301533442137617 8 +Bifenthrin cis-Prallethrin 0.003261503367717151 3 +Fenpropathrin cis-Prallethrin 0.00019507746961300301 1 +cis-Phenothrin cis-Prallethrin 0.10108132995280884 16 +trans-Phenothrin cis-Prallethrin 0.087260298104706 15 +cis-Cyphenothrin cis-Prallethrin 0.0005324119092670709 2 +cis-Fenvalerate cis-Prallethrin 0.0028634524542547183 2 +trans-Fenvalerate cis-Prallethrin 0.0026881956053931176 3 +Deltamethrin cis-Prallethrin 0.0003469873587660923 2 +Chlorpyrifos oxon cis-Prallethrin 0.03286218075488606 11 +lambda-Cyhalothrin cis-Prallethrin 0.000234838316982406 1 +Tefluthrin cis-Prallethrin 0.0015368278642350036 3 +Transfluthrin cis-Prallethrin 0.039346964365414246 8 +cis-Permethrin cis-Prallethrin 0.08156055344323465 10 +trans-Permethrin cis-Prallethrin 0.0865109104361334 10 +cis-Allethrin cis-Prallethrin 0.12135892894859673 21 +trans-Allethrin cis-Prallethrin 0.05327675473759327 19 +cis-Cypermethrin_isomer1 cis-Prallethrin 0.04698032223396041 8 +trans-Cypermethrin_isomer1 cis-Prallethrin 0.023193120799134045 7 +cis-Cypermethrin_isomer2 cis-Prallethrin 0.03290479436964032 9 +trans-Cypermethrin_isomer2 cis-Prallethrin 0.04916999319976155 8 +cis-Cyfluthrin_isomer1 cis-Prallethrin 0.08013774489001832 4 +trans-Cyfluthrin_isomer1 cis-Prallethrin 0.0677580258723514 5 +cis-Cyfluthrin_isomer2 cis-Prallethrin 0.002220123357369386 3 +trans-Cyfluthrin_Isomer2 cis-Prallethrin 0.0013587727046320513 4 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin cis-Prallethrin 0.033080734203067105 13 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin cis-Prallethrin 0.02138550639731253 8 +Benzyl benzoate cis-Prallethrin 0.005719636457352667 3 +Benzyl cinnamate cis-Prallethrin 0.007546322764997453 4 +Benzyl salicylate cis-Prallethrin 0.0002201768530370416 1 +Eucalyptol cis-Prallethrin 0.0014581453949726567 1 +Limonene cis-Prallethrin 0.00011102776667432498 1 +Cashmeran cis-Prallethrin 0.00038936244362004616 1 +Iprovalicarb isomer 2 cis-Prallethrin 0.4013442810183225 8 +Thiobencarb cis-Prallethrin 0.0015301107312435994 5 +Linuron cis-Prallethrin 0.20611862545431398 19 +Metobromuron cis-Prallethrin 0.015074991726170276 9 +Monolinuron cis-Prallethrin 0.0016705890153462064 2 +Benalaxyl cis-Prallethrin 0.0005550138122744786 2 +Benzoximate cis-Prallethrin 0.009629000344144953 4 +Boscalid cis-Prallethrin 0.0008968183313549648 4 +Myclobutanil cis-Prallethrin 0.0022579591872726778 6 +Oxadixyl cis-Prallethrin 0.00203109124366647 2 +Picoxystrobin cis-Prallethrin 0.0171617556214202 6 +Piperonyl butoxide cis-Prallethrin 0.001685403281690399 2 +Rotenone cis-Prallethrin 0.0010475293607288046 7 +Enilconazole cis-Prallethrin 0.02400902079801226 15 +Bupirimate cis-Prallethrin 0.0013499037018827116 1 +Buprofezin cis-Prallethrin 0.005383288119288846 4 +Carboxin cis-Prallethrin 0.0009399953876080616 3 +Ethofumesate cis-Prallethrin 0.1107515398999193 21 +Fenamidone cis-Prallethrin 0.02063893548098056 6 +Perylene trans-Prallethrin 0.0013033208643460548 1 +Phenanthrene trans-Prallethrin 0.0007854377313467713 2 +Anthracene trans-Prallethrin 0.0008118258545226243 2 +Acenaphthene trans-Prallethrin 0.0016266957308763057 2 +Fluoranthene trans-Prallethrin 0.0006922049141886986 1 +Pyrene trans-Prallethrin 0.0007133330195006885 1 +para-Terphenyl trans-Prallethrin 0.005228326664095495 2 +Benzo[b]naphtho[2,1-d]thiophene trans-Prallethrin 0.0011255364728013084 2 +2,3-Benzofluorene trans-Prallethrin 0.00010990089559124346 1 +Benzo(k)fluoranthene trans-Prallethrin 0.0014031076647894344 1 +Indeno[1,2,3-cd]pyrene trans-Prallethrin 0.002072345301145367 2 +Dibenzanthracene trans-Prallethrin 0.009360749439890965 4 +Benzophenone trans-Prallethrin 0.00025554006092283173 1 +4-Methylbenzophenone trans-Prallethrin 0.0001690862014307517 1 +2,4,6-Tribromophenol trans-Prallethrin 0.0038902884646833144 2 +2,6-Dichloro-4-nitroaniline trans-Prallethrin 0.0015897128827452962 1 +1-Methylphenanthrene trans-Prallethrin 0.0017326791633513713 2 +Triclosan trans-Prallethrin 0.00842200878160695 8 +Drometrizole trans-Prallethrin 0.0037673795631440175 4 +Enzacamene trans-Prallethrin 0.005656988752585459 14 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol trans-Prallethrin 0.00025281622414397725 2 +Octrizole trans-Prallethrin 0.0015592817000434724 3 +1,2,7,9-Tetrachlorodibenzofuran trans-Prallethrin 0.004726577352144622 4 +2,2',3,4,5,5',6-Heptachlorobiphenyl trans-Prallethrin 0.026221292473624758 7 +2,4,6-Trichlorobiphenyl trans-Prallethrin 0.005173153219223006 9 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl trans-Prallethrin 0.02909336749532583 3 +Mirex trans-Prallethrin 0.0005009776586621695 1 +beta-Hexachlorocyclohexane trans-Prallethrin 0.024560769653802435 13 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane trans-Prallethrin 0.027858793345905162 16 +Lindane trans-Prallethrin 0.030861914907322544 15 +delta-Hexachlorocyclohexane trans-Prallethrin 0.029675825233905096 16 +epsilon-Hexachlorocyclohexane trans-Prallethrin 0.04291197786423618 17 +Pentachlorobenzene trans-Prallethrin 0.003669133510119026 2 +Hexachlorobenzene trans-Prallethrin 0.05627206815291577 4 +2,4'-Dichlorodiphenyldichloroethylene trans-Prallethrin 0.024999412115518895 12 +2,4'-Dichlorodiphenyldichloroethane trans-Prallethrin 0.0016401615574403532 7 +2,4'-Dichlorodiphenyltrichloroethane trans-Prallethrin 0.0014190187431278002 6 +1,2,7,9-Tetrachlorodibenzo-p-dioxin trans-Prallethrin 0.00020725385661061132 1 +2,4,4'-Trichlorobiphenyl trans-Prallethrin 0.005077319395963126 9 +2,2',4,5,5'-Pentachlorobiphenyl trans-Prallethrin 0.03788608372676452 10 +2,3',4,4',5-Pentachlorobiphenyl trans-Prallethrin 0.04186367856976139 8 +2,2',3,4,4',5'-Hexachlorobiphenyl trans-Prallethrin 0.04328962739442617 6 +2,2',4,4',5,5'-Hexachlorobiphenyl trans-Prallethrin 0.012598117223228159 6 +2,2',3,4,4',5,5'-Heptachlorobiphenyl trans-Prallethrin 0.03672905727843496 7 +2,2',5,5'-Tetrachlorobiphenyl trans-Prallethrin 0.008261710621601874 14 +2,3',4,6-Tetrachlorobiphenyl trans-Prallethrin 0.00795429575939903 10 +2,3',5',6-Tetrachlorobiphenyl trans-Prallethrin 0.006764666981149781 9 +2,2',3,4',5-Pentachlorobiphenyl trans-Prallethrin 0.036997400350402915 12 +2,3,3',4,5-Pentachlorobiphenyl trans-Prallethrin 0.03823460564130744 9 +3,3',4,5,5'-Pentachlorobiphenyl trans-Prallethrin 0.04257877941189913 8 +2,3',4,4',5',6-Hexachlorobiphenyl trans-Prallethrin 0.04070557474004948 7 +2,3,3',4,5,6-Hexachlorobiphenyl trans-Prallethrin 0.0245333653090522 12 +2,3,3',4',5',6-Hexachlorobiphenyl trans-Prallethrin 0.04261001920345955 6 +2,3,3',4',5,6-Hexachlorobiphenyl trans-Prallethrin 0.029989200167041336 4 +2,3,3',4',5,5',6-Heptachlorobiphenyl trans-Prallethrin 0.04396244419342662 7 +cis-Prallethrin trans-Prallethrin 0.029883651780101477 22 +trans-Prallethrin trans-Prallethrin 1.0 58 +cis-Resmethrin trans-Prallethrin 0.0006772060632558056 2 +trans-Resmethrin trans-Prallethrin 0.007402963350309884 9 +cis-Tetramethrin trans-Prallethrin 0.05111055574636295 12 +trans-Tetramethrin trans-Prallethrin 0.09161271571590394 9 +Bifenthrin trans-Prallethrin 0.07853689366682451 7 +Fenpropathrin trans-Prallethrin 0.029239338526062607 9 +cis-Phenothrin trans-Prallethrin 0.05223458859100331 16 +trans-Phenothrin trans-Prallethrin 0.055874021961588576 15 +cis-Cyphenothrin trans-Prallethrin 0.022117184798584648 8 +cis-Fenvalerate trans-Prallethrin 0.06566383897851348 6 +trans-Fenvalerate trans-Prallethrin 0.06427611401493616 6 +Deltamethrin trans-Prallethrin 0.014164960396881358 10 +Chlorpyrifos oxon trans-Prallethrin 0.010317662859512727 9 +Tefluthrin trans-Prallethrin 0.08643066111742982 7 +Transfluthrin trans-Prallethrin 0.07469520884073658 9 +cis-Permethrin trans-Prallethrin 0.10884442362930746 12 +trans-Permethrin trans-Prallethrin 0.1106620836715216 12 +cis-Allethrin trans-Prallethrin 0.2025012402937715 21 +trans-Allethrin trans-Prallethrin 0.3591598407089733 24 +cis-Cypermethrin_isomer1 trans-Prallethrin 0.041834751404026344 12 +trans-Cypermethrin_isomer1 trans-Prallethrin 0.09492850973517843 10 +cis-Cypermethrin_isomer2 trans-Prallethrin 0.07562530534171241 14 +trans-Cypermethrin_isomer2 trans-Prallethrin 0.06983720325313171 16 +cis-Cyfluthrin_isomer1 trans-Prallethrin 0.04598018451735811 12 +trans-Cyfluthrin_isomer1 trans-Prallethrin 0.04913175479830969 12 +cis-Cyfluthrin_isomer2 trans-Prallethrin 0.037664824416538525 12 +trans-Cyfluthrin_Isomer2 trans-Prallethrin 0.04684630597210184 11 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin trans-Prallethrin 0.010505713463362515 5 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin trans-Prallethrin 0.0028467821723110616 4 +Estragole trans-Prallethrin 0.002127049413862437 3 +Benzyl benzoate trans-Prallethrin 0.0047553076771636735 2 +Benzyl cinnamate trans-Prallethrin 0.004251734690992669 7 +Benzyl salicylate trans-Prallethrin 0.00038855460944371635 2 +Camphor trans-Prallethrin 0.0016166761350245743 3 +Eucalyptol trans-Prallethrin 0.00312146112580816 4 +Coumarin trans-Prallethrin 0.00034880452255593817 2 +Isomethyl-alpha-ionone trans-Prallethrin 0.0007360793815587808 3 +delta-Iraldeine trans-Prallethrin 0.0011013791304466778 4 +Safrole trans-Prallethrin 0.001122677398640478 3 +Cashmeran trans-Prallethrin 0.0010135312700468373 6 +Celestolide trans-Prallethrin 0.0008439436383566043 2 +Phantolide trans-Prallethrin 0.0011865931212605295 2 +Iprovalicarb isomer 2 trans-Prallethrin 0.039143215618800055 8 +Propham trans-Prallethrin 0.0011097969371713298 2 +Thiobencarb trans-Prallethrin 0.006054431893508146 7 +Isoprocarb trans-Prallethrin 0.00019878922390569468 1 +Linuron trans-Prallethrin 0.03557504466901974 18 +Metobromuron trans-Prallethrin 0.024779281420645814 11 +Monolinuron trans-Prallethrin 0.014204905128439953 2 +Pirimicarb trans-Prallethrin 0.017644649262157384 3 +Benalaxyl trans-Prallethrin 0.018914018261736408 7 +Benzoximate trans-Prallethrin 0.0825283934910909 18 +Boscalid trans-Prallethrin 0.08155552167578792 8 +Myclobutanil trans-Prallethrin 0.010006326746326679 15 +Oxadixyl trans-Prallethrin 0.03423536247357543 11 +Picoxystrobin trans-Prallethrin 0.1802212152517794 11 +Piperonyl butoxide trans-Prallethrin 0.0012798898629783316 3 +Terbumeton trans-Prallethrin 0.001051516209969378 4 +Rotenone trans-Prallethrin 0.008010396793296681 5 +Enilconazole trans-Prallethrin 0.00883612840842191 11 +Bupirimate trans-Prallethrin 0.029832153926562608 17 +Buprofezin trans-Prallethrin 0.05794797972382112 15 +Carboxin trans-Prallethrin 0.0027450427367034 4 +Ethofumesate trans-Prallethrin 0.019419082590888044 20 +Fenamidone trans-Prallethrin 0.0636896775821581 18 +Fluoranthene cis-Resmethrin 0.0010458740776453567 1 +Pyrene cis-Resmethrin 0.0008024848135523566 1 +para-Terphenyl cis-Resmethrin 0.002052216053596892 1 +2,3-Benzofluorene cis-Resmethrin 0.00013599492988939984 1 +Dibenzanthracene cis-Resmethrin 0.005501918788031184 2 +1-Methylphenanthrene cis-Resmethrin 0.0001384855763705372 1 +Triclosan cis-Resmethrin 0.0006418263323652308 2 +Drometrizole cis-Resmethrin 0.0004111783980151461 1 +Enzacamene cis-Resmethrin 0.008791204656297544 6 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol cis-Resmethrin 0.011728802879657243 13 +Octrizole cis-Resmethrin 0.001689230962480834 4 +1,2,7,9-Tetrachlorodibenzofuran cis-Resmethrin 0.0019728610253877447 1 +beta-Hexachlorocyclohexane cis-Resmethrin 0.0020020946103146238 7 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane cis-Resmethrin 0.009773340169627024 11 +Lindane cis-Resmethrin 0.010851037908623639 11 +delta-Hexachlorocyclohexane cis-Resmethrin 0.011920421789076282 12 +epsilon-Hexachlorocyclohexane cis-Resmethrin 0.009849655538273909 11 +2,4'-Dichlorodiphenyldichloroethane cis-Resmethrin 0.002333408360637325 6 +1,2,7,9-Tetrachlorodibenzo-p-dioxin cis-Resmethrin 0.003136199248490238 1 +cis-Prallethrin cis-Resmethrin 0.00013106734393200184 1 +trans-Prallethrin cis-Resmethrin 0.0006772060632558056 2 +cis-Resmethrin cis-Resmethrin 1.0 72 +cis-Tetramethrin cis-Resmethrin 0.0005391908239675335 2 +Bifenthrin cis-Resmethrin 0.0016471853734063295 2 +Fenpropathrin cis-Resmethrin 0.09763438819193684 27 +cis-Cyphenothrin cis-Resmethrin 0.10958871035059228 27 +trans-Cyphenothrin cis-Resmethrin 0.00012694260044837188 1 +Flucythrinate_isomer1 cis-Resmethrin 0.01933731249250912 12 +Flucythrinate_isomer2 cis-Resmethrin 0.016410003165109276 10 +cis-Fenvalerate cis-Resmethrin 0.08837984566205984 18 +trans-Fenvalerate cis-Resmethrin 0.054584475547085065 21 +Deltamethrin cis-Resmethrin 0.028216886753918702 18 +Chlorpyrifos oxon cis-Resmethrin 0.00011286789432447365 1 +lambda-Cyhalothrin cis-Resmethrin 0.024189360640673858 7 +Tefluthrin cis-Resmethrin 0.01021825246601301 10 +Transfluthrin cis-Resmethrin 0.08931944275356023 20 +cis-Permethrin cis-Resmethrin 0.042409228421963124 4 +trans-Permethrin cis-Resmethrin 0.05338998044614797 4 +trans-Allethrin cis-Resmethrin 5.7118696459397096e-05 1 +cis-Cypermethrin_isomer1 cis-Resmethrin 0.0023211547471781277 5 +trans-Cypermethrin_isomer1 cis-Resmethrin 0.0125184598981917 8 +cis-Cypermethrin_isomer2 cis-Resmethrin 0.007861544301904418 9 +trans-Cypermethrin_isomer2 cis-Resmethrin 0.009846256433076699 9 +cis-Cyfluthrin_isomer1 cis-Resmethrin 0.00810431048532811 3 +trans-Cyfluthrin_isomer1 cis-Resmethrin 0.010412854397123392 9 +cis-Cyfluthrin_isomer2 cis-Resmethrin 0.02871807054081071 15 +trans-Cyfluthrin_Isomer2 cis-Resmethrin 0.020447594571578555 15 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin cis-Resmethrin 0.0007075549559427615 1 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin cis-Resmethrin 0.0002216785845048378 1 +Estragole cis-Resmethrin 0.0005396116797134583 1 +Benzyl cinnamate cis-Resmethrin 0.0004898785674080695 1 +Camphor cis-Resmethrin 0.002541276054406618 1 +Eucalyptol cis-Resmethrin 0.0013451642398587971 2 +Limonene cis-Resmethrin 0.009553026804786426 4 +Isomethyl-alpha-ionone cis-Resmethrin 0.011559536024508018 4 +delta-Iraldeine cis-Resmethrin 0.00021922877374864208 1 +Safrole cis-Resmethrin 0.004392932474603762 1 +Cashmeran cis-Resmethrin 0.011300713642774286 5 +Celestolide cis-Resmethrin 0.003981512561481752 5 +Phantolide cis-Resmethrin 0.004966838998240474 5 +Propham cis-Resmethrin 0.002619814295698977 1 +Propoxur cis-Resmethrin 0.0003076680300638027 1 +Thiobencarb cis-Resmethrin 0.01299847496995097 3 +Isoprocarb cis-Resmethrin 0.0006089887598040269 1 +Linuron cis-Resmethrin 0.005768712958645829 3 +Metobromuron cis-Resmethrin 0.004251016141452469 2 +Monolinuron cis-Resmethrin 0.006675381988716861 2 +Pirimicarb cis-Resmethrin 0.009846931099877181 3 +Benalaxyl cis-Resmethrin 0.004338878516638552 8 +Boscalid cis-Resmethrin 0.009450725784639307 6 +Myclobutanil cis-Resmethrin 0.002139789802152238 9 +Oxadixyl cis-Resmethrin 0.013184720087478377 11 +Picoxystrobin cis-Resmethrin 0.11960967998065795 17 +Piperonyl butoxide cis-Resmethrin 0.022575745595055773 16 +Terbumeton cis-Resmethrin 0.004001282247350807 5 +Rotenone cis-Resmethrin 0.018296198674142228 12 +Enilconazole cis-Resmethrin 0.017734356186473028 7 +Acibenzolar-S-methyl cis-Resmethrin 0.0012158163309396387 1 +Bupirimate cis-Resmethrin 0.025451170594617205 14 +Buprofezin cis-Resmethrin 0.03535835570179961 27 +Ethofumesate cis-Resmethrin 0.05709016637373399 9 +Fenamidone cis-Resmethrin 0.004385623187808619 8 +2,4,6-Tribromophenol trans-Resmethrin 0.0645295939337865 11 +2,6-Dichloro-4-nitroaniline trans-Resmethrin 0.0007985905428104143 3 +1-Methylphenanthrene trans-Resmethrin 0.00013116474367623704 1 +Triclosan trans-Resmethrin 0.02998443430167005 10 +Drometrizole trans-Resmethrin 0.00045071658769133303 1 +Enzacamene trans-Resmethrin 0.0004756461086871554 1 +1,2,7,9-Tetrachlorodibenzofuran trans-Resmethrin 0.010907092449349433 7 +2,2',3,4,5,5',6-Heptachlorobiphenyl trans-Resmethrin 0.013097100266516908 15 +2,4,6-Trichlorobiphenyl trans-Resmethrin 0.002736222845087693 5 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl trans-Resmethrin 0.0931738830367244 17 +Mirex trans-Resmethrin 0.008327744432042726 9 +epsilon-Hexachlorocyclohexane trans-Resmethrin 0.0013806677295396437 3 +Pentachlorobenzene trans-Resmethrin 0.0007251568919160561 1 +Hexachlorobenzene trans-Resmethrin 0.0047168027292639235 5 +2,4'-Dichlorodiphenyldichloroethylene trans-Resmethrin 0.0033197873370314646 7 +2,4'-Dichlorodiphenyltrichloroethane trans-Resmethrin 0.03862276988402383 16 +1,2,7,9-Tetrachlorodibenzo-p-dioxin trans-Resmethrin 0.1420725165133882 7 +2,4,4'-Trichlorobiphenyl trans-Resmethrin 0.003167337253660638 4 +2,2',4,5,5'-Pentachlorobiphenyl trans-Resmethrin 0.009090124412868628 15 +2,3',4,4',5-Pentachlorobiphenyl trans-Resmethrin 0.007955722870326398 11 +2,2',3,4,4',5'-Hexachlorobiphenyl trans-Resmethrin 0.02862391481367022 18 +2,2',4,4',5,5'-Hexachlorobiphenyl trans-Resmethrin 0.035407316544381014 25 +2,2',3,4,4',5,5'-Heptachlorobiphenyl trans-Resmethrin 0.019067975355701296 21 +2,2',5,5'-Tetrachlorobiphenyl trans-Resmethrin 0.015267347768118998 11 +2,3',4,6-Tetrachlorobiphenyl trans-Resmethrin 0.0166494644827081 7 +2,3',5',6-Tetrachlorobiphenyl trans-Resmethrin 0.015226082499855931 5 +2,2',3,4',5-Pentachlorobiphenyl trans-Resmethrin 0.009669658634286853 16 +2,3,3',4,5-Pentachlorobiphenyl trans-Resmethrin 0.007520104721504909 10 +3,3',4,5,5'-Pentachlorobiphenyl trans-Resmethrin 0.008091310355440796 11 +2,3',4,4',5',6-Hexachlorobiphenyl trans-Resmethrin 0.038621400398994275 19 +2,3,3',4,5,6-Hexachlorobiphenyl trans-Resmethrin 0.0307605805242275 18 +2,3,3',4',5',6-Hexachlorobiphenyl trans-Resmethrin 0.039105194101706826 20 +2,3,3',4',5,6-Hexachlorobiphenyl trans-Resmethrin 0.03485806906847355 16 +2,3,3',4',5,5',6-Heptachlorobiphenyl trans-Resmethrin 0.02007959217120453 17 +cis-Prallethrin trans-Resmethrin 0.030740990560095605 12 +trans-Prallethrin trans-Resmethrin 0.007402963350309884 9 +trans-Resmethrin trans-Resmethrin 1.0 59 +cis-Tetramethrin trans-Resmethrin 0.03905456744344298 16 +trans-Tetramethrin trans-Resmethrin 0.15873752063982366 13 +Bifenthrin trans-Resmethrin 0.007051586389605143 5 +cis-Phenothrin trans-Resmethrin 0.03926225398994706 18 +trans-Phenothrin trans-Resmethrin 0.03762100453940895 19 +Chlorpyrifos oxon trans-Resmethrin 0.15765608008733442 13 +Transfluthrin trans-Resmethrin 0.018864203603068702 5 +cis-Permethrin trans-Resmethrin 0.014078264798861985 11 +trans-Permethrin trans-Resmethrin 0.016086834166450747 11 +cis-Allethrin trans-Resmethrin 0.24140260808906705 14 +trans-Allethrin trans-Resmethrin 0.006606834139780123 4 +cis-Cypermethrin_isomer1 trans-Resmethrin 0.0536177315679022 10 +trans-Cypermethrin_isomer1 trans-Resmethrin 0.009833349142422258 13 +cis-Cypermethrin_isomer2 trans-Resmethrin 0.027431358286799296 10 +trans-Cypermethrin_isomer2 trans-Resmethrin 0.06848610077345639 11 +cis-Cyfluthrin_isomer1 trans-Resmethrin 0.0016451029146987738 7 +trans-Cyfluthrin_isomer1 trans-Resmethrin 0.0007018494048468998 3 +cis-Cyfluthrin_isomer2 trans-Resmethrin 0.0018429818698026978 2 +trans-Cyfluthrin_Isomer2 trans-Resmethrin 0.00034187486885096035 2 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin trans-Resmethrin 0.019908021958920937 9 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin trans-Resmethrin 0.015508469685591707 11 +Estragole trans-Resmethrin 0.00012762274829160439 1 +Benzyl benzoate trans-Resmethrin 0.00020303789155360898 1 +Camphor trans-Resmethrin 0.00019891992529800164 1 +Eucalyptol trans-Resmethrin 0.00010139452406488146 1 +Limonene trans-Resmethrin 0.00216265003343912 1 +delta-Iraldeine trans-Resmethrin 0.00017328742335678477 1 +Cashmeran trans-Resmethrin 0.0006379074671617262 1 +Iprovalicarb isomer 2 trans-Resmethrin 0.07229969669967486 16 +Propham trans-Resmethrin 0.00340905273676748 1 +Thiobencarb trans-Resmethrin 0.014716176516125926 2 +Linuron trans-Resmethrin 0.0037174825292786593 11 +Metobromuron trans-Resmethrin 0.004317261931294845 6 +Benzoximate trans-Resmethrin 0.0009623968644113033 3 +Boscalid trans-Resmethrin 0.006823020404139998 5 +Myclobutanil trans-Resmethrin 0.00012768960291600575 1 +Terbumeton trans-Resmethrin 4.407551285903645e-05 1 +Rotenone trans-Resmethrin 0.004778336991663091 4 +Enilconazole trans-Resmethrin 0.0009206912390522997 4 +Acibenzolar-S-methyl trans-Resmethrin 0.00012396508159524317 1 +Bupirimate trans-Resmethrin 0.0003054262734405695 1 +Buprofezin trans-Resmethrin 7.680499228414228e-05 1 +Carboxin trans-Resmethrin 0.00014562764143700175 1 +Ethofumesate trans-Resmethrin 7.229946821543246e-05 1 +Fenamidone trans-Resmethrin 0.0037438584101095406 3 +Phenanthrene cis-Tetramethrin 0.006232702850984442 1 +Anthracene cis-Tetramethrin 0.008948660090325545 1 +Fluoranthene cis-Tetramethrin 0.009988254344532654 2 +Pyrene cis-Tetramethrin 0.012674973593727483 2 +para-Terphenyl cis-Tetramethrin 0.003063179247248714 1 +Benzo[b]naphtho[2,1-d]thiophene cis-Tetramethrin 0.0071584338543377755 2 +4-Methylbenzophenone cis-Tetramethrin 0.0009573008464373306 2 +2,6-Dichloro-4-nitroaniline cis-Tetramethrin 0.0031969599056281615 3 +Triclosan cis-Tetramethrin 0.002845154882100489 5 +Drometrizole cis-Tetramethrin 0.0005103694433598911 1 +Enzacamene cis-Tetramethrin 0.002983086065761608 5 +Octrizole cis-Tetramethrin 0.00034755766944904396 1 +1,2,7,9-Tetrachlorodibenzofuran cis-Tetramethrin 0.006166192116458275 6 +2,2',3,4,5,5',6-Heptachlorobiphenyl cis-Tetramethrin 0.0019427854466459336 3 +2,4,6-Trichlorobiphenyl cis-Tetramethrin 0.05522477374415738 2 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl cis-Tetramethrin 0.003038423326566467 4 +Mirex cis-Tetramethrin 0.0005454500204245235 1 +beta-Hexachlorocyclohexane cis-Tetramethrin 0.004354854118193347 6 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane cis-Tetramethrin 0.012993237791921538 4 +Lindane cis-Tetramethrin 0.013565699072619015 4 +delta-Hexachlorocyclohexane cis-Tetramethrin 0.013153502505526337 4 +epsilon-Hexachlorocyclohexane cis-Tetramethrin 0.013578946980787886 4 +Hexachlorobenzene cis-Tetramethrin 0.006584794788076274 3 +2,4'-Dichlorodiphenyldichloroethylene cis-Tetramethrin 0.0023598381607388245 4 +2,4'-Dichlorodiphenyldichloroethane cis-Tetramethrin 0.026743149775712866 9 +2,4'-Dichlorodiphenyltrichloroethane cis-Tetramethrin 0.0035926193295685704 6 +1,2,7,9-Tetrachlorodibenzo-p-dioxin cis-Tetramethrin 0.01219151723262968 5 +2,4,4'-Trichlorobiphenyl cis-Tetramethrin 0.0766325404469888 2 +2,2',4,5,5'-Pentachlorobiphenyl cis-Tetramethrin 0.004645716150506877 6 +2,3',4,4',5-Pentachlorobiphenyl cis-Tetramethrin 0.0026850816095956844 2 +2,2',3,4,4',5'-Hexachlorobiphenyl cis-Tetramethrin 0.001466185454669519 2 +2,2',4,4',5,5'-Hexachlorobiphenyl cis-Tetramethrin 0.011390403053609726 7 +2,2',3,4,4',5,5'-Heptachlorobiphenyl cis-Tetramethrin 0.0020759193435894753 4 +2,2',5,5'-Tetrachlorobiphenyl cis-Tetramethrin 0.03434572301144769 5 +2,3',4,6-Tetrachlorobiphenyl cis-Tetramethrin 0.04737074997446784 5 +2,3',5',6-Tetrachlorobiphenyl cis-Tetramethrin 0.040865069323637156 5 +2,2',3,4',5-Pentachlorobiphenyl cis-Tetramethrin 0.003493127856843652 6 +2,3,3',4,5-Pentachlorobiphenyl cis-Tetramethrin 0.003929331964169371 2 +3,3',4,5,5'-Pentachlorobiphenyl cis-Tetramethrin 0.002799655400714506 2 +2,3',4,4',5',6-Hexachlorobiphenyl cis-Tetramethrin 0.002916203812615412 3 +2,3,3',4,5,6-Hexachlorobiphenyl cis-Tetramethrin 0.003832487629522929 4 +2,3,3',4',5',6-Hexachlorobiphenyl cis-Tetramethrin 0.003105912123022258 3 +2,3,3',4',5,6-Hexachlorobiphenyl cis-Tetramethrin 0.002732235407677882 3 +2,3,3',4',5,5',6-Heptachlorobiphenyl cis-Tetramethrin 0.0018963481718301239 5 +cis-Prallethrin cis-Tetramethrin 0.6514781796149919 5 +trans-Prallethrin cis-Tetramethrin 0.05111055574636295 12 +cis-Resmethrin cis-Tetramethrin 0.0005391908239675335 2 +trans-Resmethrin cis-Tetramethrin 0.03905456744344298 16 +cis-Tetramethrin cis-Tetramethrin 1.0 39 +trans-Tetramethrin cis-Tetramethrin 0.9532742499688943 16 +Bifenthrin cis-Tetramethrin 0.007384419838250493 2 +Fenpropathrin cis-Tetramethrin 0.0014508364150274998 4 +cis-Phenothrin cis-Tetramethrin 0.1295984470873794 8 +trans-Phenothrin cis-Tetramethrin 0.10950762689233386 7 +cis-Cyphenothrin cis-Tetramethrin 0.002051884374094819 2 +cis-Fenvalerate cis-Tetramethrin 0.006019253181389296 3 +trans-Fenvalerate cis-Tetramethrin 0.006353763609458325 3 +Deltamethrin cis-Tetramethrin 0.0019499252455404377 3 +Chlorpyrifos oxon cis-Tetramethrin 0.007193791391804408 12 +lambda-Cyhalothrin cis-Tetramethrin 0.003780384292726587 1 +Tefluthrin cis-Tetramethrin 0.030500594766440865 5 +Transfluthrin cis-Tetramethrin 0.01931456542346493 7 +cis-Permethrin cis-Tetramethrin 0.12388161337898185 12 +trans-Permethrin cis-Tetramethrin 0.12356067087729417 12 +cis-Allethrin cis-Tetramethrin 0.11909612478348428 9 +trans-Allethrin cis-Tetramethrin 0.06277490612259704 8 +cis-Cypermethrin_isomer1 cis-Tetramethrin 0.053484261802202004 11 +trans-Cypermethrin_isomer1 cis-Tetramethrin 0.028236162408538004 11 +cis-Cypermethrin_isomer2 cis-Tetramethrin 0.056662959694419944 12 +trans-Cypermethrin_isomer2 cis-Tetramethrin 0.04212977232081893 11 +cis-Cyfluthrin_isomer1 cis-Tetramethrin 0.01295578304473631 8 +trans-Cyfluthrin_isomer1 cis-Tetramethrin 0.017630453898481453 9 +cis-Cyfluthrin_isomer2 cis-Tetramethrin 0.0052033706454857175 6 +trans-Cyfluthrin_Isomer2 cis-Tetramethrin 0.016658813092193626 9 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin cis-Tetramethrin 0.023170626916399335 6 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin cis-Tetramethrin 0.023507345894610412 7 +Estragole cis-Tetramethrin 0.002025983271315934 2 +Benzyl benzoate cis-Tetramethrin 0.0028042720985656474 3 +Benzyl cinnamate cis-Tetramethrin 0.013086050699327424 4 +Camphor cis-Tetramethrin 0.00029209017779100317 2 +Eucalyptol cis-Tetramethrin 0.004229818171338263 4 +Coumarin cis-Tetramethrin 0.0002795208346979548 1 +Limonene cis-Tetramethrin 0.005756563767548278 1 +Isomethyl-alpha-ionone cis-Tetramethrin 0.0010594474705737892 2 +delta-Iraldeine cis-Tetramethrin 0.0021055910742523026 3 +Safrole cis-Tetramethrin 0.0015989009716308525 3 +Cashmeran cis-Tetramethrin 0.001310514492975328 4 +Celestolide cis-Tetramethrin 0.0015094788683293829 1 +Phantolide cis-Tetramethrin 0.001470115819155093 3 +Iprovalicarb isomer 2 cis-Tetramethrin 0.008418898918826878 6 +Propham cis-Tetramethrin 0.0023505820166090444 2 +Thiobencarb cis-Tetramethrin 0.0011231392012895198 2 +Linuron cis-Tetramethrin 0.26951751611744595 10 +Metobromuron cis-Tetramethrin 0.0075675652247256045 4 +Monolinuron cis-Tetramethrin 0.009432451240729929 4 +Pirimicarb cis-Tetramethrin 0.002291361263508933 4 +Benalaxyl cis-Tetramethrin 0.023864483144651186 5 +Benzoximate cis-Tetramethrin 0.020804372696754416 6 +Boscalid cis-Tetramethrin 0.0029890245234380276 7 +Myclobutanil cis-Tetramethrin 0.0037682576444781255 3 +Oxadixyl cis-Tetramethrin 0.008483766102857325 7 +Picoxystrobin cis-Tetramethrin 0.18103539491344753 11 +Piperonyl butoxide cis-Tetramethrin 0.0001206559828145881 1 +Terbumeton cis-Tetramethrin 0.0004423900423122561 2 +Rotenone cis-Tetramethrin 0.004436235853227986 6 +Enilconazole cis-Tetramethrin 0.00041941564558454754 2 +Bupirimate cis-Tetramethrin 7.272948542411912e-05 1 +Buprofezin cis-Tetramethrin 0.0009284355178310872 3 +Carboxin cis-Tetramethrin 0.000936832958897251 3 +Ethofumesate cis-Tetramethrin 0.03214626486385592 4 +Fenamidone cis-Tetramethrin 0.01457741637519401 10 +Triclosan trans-Tetramethrin 0.0019004344500690158 3 +1,2,7,9-Tetrachlorodibenzofuran trans-Tetramethrin 0.004258204166257004 4 +2,4,6-Trichlorobiphenyl trans-Tetramethrin 0.0532991867074184 3 +Mirex trans-Tetramethrin 0.0003682202891908924 3 +beta-Hexachlorocyclohexane trans-Tetramethrin 0.0002168419337703628 1 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane trans-Tetramethrin 0.006807400053925379 5 +Lindane trans-Tetramethrin 0.008318374841635078 5 +delta-Hexachlorocyclohexane trans-Tetramethrin 0.0064656823897307905 4 +epsilon-Hexachlorocyclohexane trans-Tetramethrin 0.00754684892670206 4 +Hexachlorobenzene trans-Tetramethrin 0.006424350085433042 1 +2,4'-Dichlorodiphenyldichloroethylene trans-Tetramethrin 0.0018110715447547208 3 +2,4'-Dichlorodiphenyldichloroethane trans-Tetramethrin 0.01164466627359746 2 +2,4'-Dichlorodiphenyltrichloroethane trans-Tetramethrin 0.005939235644462146 5 +1,2,7,9-Tetrachlorodibenzo-p-dioxin trans-Tetramethrin 0.011269376183956918 5 +2,4,4'-Trichlorobiphenyl trans-Tetramethrin 0.0736584366802906 3 +2,2',4,5,5'-Pentachlorobiphenyl trans-Tetramethrin 0.006441885704745728 6 +2,3',4,4',5-Pentachlorobiphenyl trans-Tetramethrin 0.003594888733702625 2 +2,2',3,4,4',5'-Hexachlorobiphenyl trans-Tetramethrin 0.002139813993667054 1 +2,2',4,4',5,5'-Hexachlorobiphenyl trans-Tetramethrin 0.007671938772299916 5 +2,2',5,5'-Tetrachlorobiphenyl trans-Tetramethrin 0.03589167662570932 7 +2,3',4,6-Tetrachlorobiphenyl trans-Tetramethrin 0.048132178813309556 6 +2,3',5',6-Tetrachlorobiphenyl trans-Tetramethrin 0.04250892916116957 6 +2,2',3,4',5-Pentachlorobiphenyl trans-Tetramethrin 0.005297780707634716 6 +2,3,3',4,5-Pentachlorobiphenyl trans-Tetramethrin 0.005573266100628339 3 +3,3',4,5,5'-Pentachlorobiphenyl trans-Tetramethrin 0.0036463768678018428 2 +2,3',4,4',5',6-Hexachlorobiphenyl trans-Tetramethrin 0.00236513432530603 1 +2,3,3',4,5,6-Hexachlorobiphenyl trans-Tetramethrin 0.0035840589163938326 3 +2,3,3',4',5',6-Hexachlorobiphenyl trans-Tetramethrin 0.0027147050511408095 1 +2,3,3',4',5,6-Hexachlorobiphenyl trans-Tetramethrin 0.0028166969007038804 1 +cis-Prallethrin trans-Tetramethrin 0.6301533442137617 8 +trans-Prallethrin trans-Tetramethrin 0.09161271571590394 9 +trans-Resmethrin trans-Tetramethrin 0.15873752063982366 13 +cis-Tetramethrin trans-Tetramethrin 0.9532742499688943 16 +trans-Tetramethrin trans-Tetramethrin 1.0 22 +Bifenthrin trans-Tetramethrin 0.0008791248525757959 2 +cis-Phenothrin trans-Tetramethrin 0.14816267180406315 8 +trans-Phenothrin trans-Tetramethrin 0.12707199395023053 8 +cis-Cyphenothrin trans-Tetramethrin 0.0019198836845368984 1 +cis-Fenvalerate trans-Tetramethrin 0.006563146814461963 1 +trans-Fenvalerate trans-Tetramethrin 0.006898403125070447 2 +Deltamethrin trans-Tetramethrin 0.00038318090344144557 1 +Chlorpyrifos oxon trans-Tetramethrin 0.001503125640889427 3 +lambda-Cyhalothrin trans-Tetramethrin 0.004308959844709 1 +Tefluthrin trans-Tetramethrin 0.005097405542985425 3 +Transfluthrin trans-Tetramethrin 0.019413538985502413 4 +cis-Permethrin trans-Tetramethrin 0.1727833846046423 13 +trans-Permethrin trans-Tetramethrin 0.1810051570088992 13 +cis-Allethrin trans-Tetramethrin 0.2107016598057366 9 +trans-Allethrin trans-Tetramethrin 0.11060694114170153 7 +cis-Cypermethrin_isomer1 trans-Tetramethrin 0.08051482572339703 12 +trans-Cypermethrin_isomer1 trans-Tetramethrin 0.03247480402860132 9 +cis-Cypermethrin_isomer2 trans-Tetramethrin 0.07506513125966004 12 +trans-Cypermethrin_isomer2 trans-Tetramethrin 0.07357807016766678 10 +cis-Cyfluthrin_isomer1 trans-Tetramethrin 0.01289366456581464 4 +trans-Cyfluthrin_isomer1 trans-Tetramethrin 0.020535408588656223 9 +cis-Cyfluthrin_isomer2 trans-Tetramethrin 0.0070342195242616605 5 +trans-Cyfluthrin_Isomer2 trans-Tetramethrin 0.017918024196362032 8 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin trans-Tetramethrin 0.026259410755151466 4 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin trans-Tetramethrin 0.020948622220987253 3 +Iprovalicarb isomer 2 trans-Tetramethrin 0.026669767764726494 5 +Linuron trans-Tetramethrin 0.248936802285926 3 +Benalaxyl trans-Tetramethrin 0.021858803165012205 2 +Benzoximate trans-Tetramethrin 0.01900705429550748 7 +Boscalid trans-Tetramethrin 0.011722421778214583 5 +Myclobutanil trans-Tetramethrin 0.0005308654039047354 1 +Picoxystrobin trans-Tetramethrin 0.16286072719571115 8 +Rotenone trans-Tetramethrin 0.00367417146348745 6 +Enilconazole trans-Tetramethrin 0.0004363676228922826 2 +Bupirimate trans-Tetramethrin 0.00028660210775283905 1 +Buprofezin trans-Tetramethrin 0.0018722091075352389 2 +Ethofumesate trans-Tetramethrin 0.03139181669471074 5 +Fenamidone trans-Tetramethrin 0.01998288532279959 5 +Dicofol Bifenthrin 6.145939160975022e-05 1 +Triclosan Bifenthrin 0.15794394812112023 10 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Bifenthrin 0.0004969412759133775 3 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Bifenthrin 0.00011551806555657367 1 +beta-Hexachlorocyclohexane Bifenthrin 0.00790162109165923 4 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Bifenthrin 0.00398700484407781 3 +Lindane Bifenthrin 0.0012023156626173011 2 +epsilon-Hexachlorocyclohexane Bifenthrin 0.005989764735861975 3 +Hexachlorobenzene Bifenthrin 0.03831010946619976 2 +2,4'-Dichlorodiphenyldichloroethylene Bifenthrin 0.0013700479642903397 2 +2,4'-Dichlorodiphenyldichloroethane Bifenthrin 0.0015991594525753342 4 +2,4'-Dichlorodiphenyltrichloroethane Bifenthrin 0.0014926077559743415 3 +2,2',4,5,5'-Pentachlorobiphenyl Bifenthrin 0.00024625547748995466 1 +2,3',4,4',5-Pentachlorobiphenyl Bifenthrin 0.00029634964319224556 1 +2,2',3,4,4',5'-Hexachlorobiphenyl Bifenthrin 0.00232740853208565 2 +2,2',4,4',5,5'-Hexachlorobiphenyl Bifenthrin 0.008317392628536256 4 +2,2',5,5'-Tetrachlorobiphenyl Bifenthrin 0.0005628124979935698 1 +2,3',4,6-Tetrachlorobiphenyl Bifenthrin 0.0005615463490005897 1 +2,3',5',6-Tetrachlorobiphenyl Bifenthrin 0.0004771498134388796 1 +2,2',3,4',5-Pentachlorobiphenyl Bifenthrin 0.004117556048099876 2 +2,3,3',4,5-Pentachlorobiphenyl Bifenthrin 0.0004731378729453046 1 +3,3',4,5,5'-Pentachlorobiphenyl Bifenthrin 0.0003978579086981779 1 +2,3',4,4',5',6-Hexachlorobiphenyl Bifenthrin 0.0016943692088993785 1 +2,3,3',4,5,6-Hexachlorobiphenyl Bifenthrin 0.000773756026349221 2 +2,3,3',4',5',6-Hexachlorobiphenyl Bifenthrin 0.008940100073677999 4 +2,3,3',4',5,6-Hexachlorobiphenyl Bifenthrin 0.00195964707843927 1 +cis-Prallethrin Bifenthrin 0.003261503367717151 3 +trans-Prallethrin Bifenthrin 0.07853689366682451 7 +cis-Resmethrin Bifenthrin 0.0016471853734063295 2 +trans-Resmethrin Bifenthrin 0.007051586389605143 5 +cis-Tetramethrin Bifenthrin 0.007384419838250493 2 +trans-Tetramethrin Bifenthrin 0.0008791248525757959 2 +Bifenthrin Bifenthrin 1.0 21 +Fenpropathrin Bifenthrin 0.0002210126150886209 2 +cis-Phenothrin Bifenthrin 0.01162738967584876 2 +trans-Phenothrin Bifenthrin 0.011801618885983925 2 +cis-Cyphenothrin Bifenthrin 0.00016440026248605588 1 +Flucythrinate_isomer1 Bifenthrin 0.00031481438569604006 1 +Flucythrinate_isomer2 Bifenthrin 0.0003870766685061663 2 +cis-Fenvalerate Bifenthrin 0.0008830271621715785 3 +trans-Fenvalerate Bifenthrin 0.0014094309411130162 5 +Deltamethrin Bifenthrin 0.01927271812051864 2 +Chlorpyrifos oxon Bifenthrin 0.021871928488297377 6 +lambda-Cyhalothrin Bifenthrin 0.0018080621871534247 1 +Tefluthrin Bifenthrin 0.00019867715319198104 1 +Transfluthrin Bifenthrin 0.10385651335329095 7 +cis-Permethrin Bifenthrin 0.002235209438517411 1 +trans-Permethrin Bifenthrin 0.006615374367388468 2 +cis-Allethrin Bifenthrin 0.10008276014671907 10 +trans-Allethrin Bifenthrin 0.00852424272812267 4 +cis-Cypermethrin_isomer1 Bifenthrin 0.011827853349302808 5 +trans-Cypermethrin_isomer1 Bifenthrin 0.003945373214593278 1 +cis-Cypermethrin_isomer2 Bifenthrin 0.00010504154640612201 1 +trans-Cypermethrin_isomer2 Bifenthrin 0.09562449300666306 8 +cis-Cyfluthrin_isomer1 Bifenthrin 0.11885444957533296 9 +trans-Cyfluthrin_isomer1 Bifenthrin 0.09606788781740144 11 +cis-Cyfluthrin_isomer2 Bifenthrin 0.0031005624039978155 3 +trans-Cyfluthrin_Isomer2 Bifenthrin 0.010356294439350579 6 +Iprovalicarb isomer 2 Bifenthrin 0.0057273082142889785 5 +Linuron Bifenthrin 0.040839790784562964 6 +Metobromuron Bifenthrin 0.00805786020579944 5 +Benalaxyl Bifenthrin 0.06306003095968411 3 +Benzoximate Bifenthrin 0.030475240898806398 8 +Boscalid Bifenthrin 0.08001335481254711 8 +Myclobutanil Bifenthrin 0.009432268701458173 5 +Oxadixyl Bifenthrin 0.08037571629166441 9 +Picoxystrobin Bifenthrin 0.009777569375111095 5 +Rotenone Bifenthrin 0.06395453494347596 5 +Enilconazole Bifenthrin 0.006811295544058474 4 +Bupirimate Bifenthrin 0.0034254461099470722 4 +Buprofezin Bifenthrin 0.004245627396559782 3 +Ethofumesate Bifenthrin 0.0024520565737196796 4 +Fenamidone Bifenthrin 0.016943871184680423 3 +Perylene Fenpropathrin 0.022271646454031933 2 +Phenanthrene Fenpropathrin 0.001293556027963115 1 +Anthracene Fenpropathrin 0.0018572348913128793 1 +Fluoranthene Fenpropathrin 0.0015629524447998528 1 +Pyrene Fenpropathrin 0.002025744808948539 1 +para-Terphenyl Fenpropathrin 0.01164444465293904 3 +Benzo[b]naphtho[2,1-d]thiophene Fenpropathrin 0.008640782983856518 2 +Benzofluoranthene Fenpropathrin 0.04852349575958399 2 +Benzo(k)fluoranthene Fenpropathrin 0.03367845705749191 2 +Indeno[1,2,3-cd]pyrene Fenpropathrin 0.0616984766063293 5 +Dibenzanthracene Fenpropathrin 0.09021310117780046 5 +4-Methylbenzophenone Fenpropathrin 0.017577106383059045 1 +1-Methylphenanthrene Fenpropathrin 0.002812335514633889 1 +Triclosan Fenpropathrin 0.04206330038197992 4 +Drometrizole Fenpropathrin 0.01378204246917019 5 +Enzacamene Fenpropathrin 0.07986830623149327 17 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Fenpropathrin 0.05942885238910954 9 +Octrizole Fenpropathrin 0.000730158833828864 2 +1,2,7,9-Tetrachlorodibenzofuran Fenpropathrin 0.002169059308583708 1 +beta-Hexachlorocyclohexane Fenpropathrin 0.024175704094961583 17 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Fenpropathrin 0.03547258353059506 15 +Lindane Fenpropathrin 0.045780968849042994 17 +delta-Hexachlorocyclohexane Fenpropathrin 0.042072976375979655 17 +epsilon-Hexachlorocyclohexane Fenpropathrin 0.03608836563790184 15 +2,4'-Dichlorodiphenyldichloroethane Fenpropathrin 0.0037689456775603725 3 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Fenpropathrin 0.0034480898988685734 1 +2,2',4,4',5,5'-Hexachlorobiphenyl Fenpropathrin 0.0018262734961563218 1 +2,3,3',4,5,6-Hexachlorobiphenyl Fenpropathrin 0.0017311944715708869 1 +cis-Prallethrin Fenpropathrin 0.00019507746961300301 1 +trans-Prallethrin Fenpropathrin 0.029239338526062607 9 +cis-Resmethrin Fenpropathrin 0.09763438819193684 27 +cis-Tetramethrin Fenpropathrin 0.0014508364150274998 4 +Bifenthrin Fenpropathrin 0.0002210126150886209 2 +Fenpropathrin Fenpropathrin 1.0 67 +cis-Cyphenothrin Fenpropathrin 0.23764042781052666 29 +trans-Cyphenothrin Fenpropathrin 0.0006535144077226008 1 +Flucythrinate_isomer1 Fenpropathrin 0.11043667930338275 11 +Flucythrinate_isomer2 Fenpropathrin 0.1184176206070061 16 +cis-Fenvalerate Fenpropathrin 0.05114065264875125 13 +trans-Fenvalerate Fenpropathrin 0.06276708137845372 18 +Deltamethrin Fenpropathrin 0.015589405045347693 18 +Chlorpyrifos oxon Fenpropathrin 0.00703764264097545 4 +lambda-Cyhalothrin Fenpropathrin 0.0934730474240549 9 +Tefluthrin Fenpropathrin 0.007261692485905319 10 +Transfluthrin Fenpropathrin 0.009681270623150719 12 +cis-Permethrin Fenpropathrin 0.005779361854300417 5 +trans-Permethrin Fenpropathrin 0.007924225322756804 6 +cis-Allethrin Fenpropathrin 0.0001888183864046352 1 +trans-Allethrin Fenpropathrin 0.016252782284300833 3 +cis-Cypermethrin_isomer1 Fenpropathrin 0.03855576119681106 6 +trans-Cypermethrin_isomer1 Fenpropathrin 0.005371261172099089 7 +cis-Cypermethrin_isomer2 Fenpropathrin 0.0986964933649479 10 +trans-Cypermethrin_isomer2 Fenpropathrin 0.07581389366846306 9 +cis-Cyfluthrin_isomer1 Fenpropathrin 0.02164402687673741 6 +trans-Cyfluthrin_isomer1 Fenpropathrin 0.018465357705041735 8 +cis-Cyfluthrin_isomer2 Fenpropathrin 0.05501953687700172 14 +trans-Cyfluthrin_Isomer2 Fenpropathrin 0.027533459158149903 9 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Fenpropathrin 0.0007779203115539004 1 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Fenpropathrin 0.00024372421120711008 1 +Estragole Fenpropathrin 0.006581196610616871 3 +Benzyl benzoate Fenpropathrin 0.002878308744923155 1 +Benzyl cinnamate Fenpropathrin 0.007540954613612457 4 +Benzyl salicylate Fenpropathrin 0.0024053985171634006 2 +Camphor Fenpropathrin 0.004196103106441936 3 +Eucalyptol Fenpropathrin 0.02510722015448569 5 +Limonene Fenpropathrin 0.015016899328999907 3 +Isomethyl-alpha-ionone Fenpropathrin 0.009340341012530019 3 +delta-Iraldeine Fenpropathrin 0.009722542749863929 2 +Safrole Fenpropathrin 0.0525921659025565 3 +Cashmeran Fenpropathrin 0.03174155691830008 7 +Celestolide Fenpropathrin 0.03654511658292366 7 +Phantolide Fenpropathrin 0.03829858074546033 7 +Propham Fenpropathrin 0.0032346294854861683 2 +Propoxur Fenpropathrin 0.008771132440125388 1 +Thiobencarb Fenpropathrin 0.11770556723116142 9 +Isoprocarb Fenpropathrin 0.0006695518443911461 1 +Linuron Fenpropathrin 0.025904242672084774 8 +Metobromuron Fenpropathrin 0.012100889258251571 3 +Monolinuron Fenpropathrin 0.02007788331039619 5 +Pirimicarb Fenpropathrin 0.005489313304412324 4 +Benalaxyl Fenpropathrin 0.020797907472978355 9 +Boscalid Fenpropathrin 0.007307620201949657 5 +Butafenacil Fenpropathrin 0.06807596657798429 4 +Myclobutanil Fenpropathrin 0.015740898019041237 10 +Oxadixyl Fenpropathrin 0.006269963288773368 8 +Picoxystrobin Fenpropathrin 0.07290758241068004 14 +Piperonyl butoxide Fenpropathrin 0.0033755513857469254 6 +Terbumeton Fenpropathrin 0.05600429013149966 9 +Rotenone Fenpropathrin 0.006275919602770099 11 +Enilconazole Fenpropathrin 0.009711380362506643 8 +Acibenzolar-S-methyl Fenpropathrin 0.009340073963653732 3 +Bupirimate Fenpropathrin 0.030873895064866968 20 +Buprofezin Fenpropathrin 0.023087610645620156 17 +Carboxin Fenpropathrin 0.0018227410732616783 3 +Ethofumesate Fenpropathrin 0.023345001211028622 19 +Fenamidone Fenpropathrin 0.020485320040871696 12 +Acenaphthene cis-Phenothrin 0.0005246235694997654 1 +para-Terphenyl cis-Phenothrin 0.0014230902769402818 1 +Benzo[b]naphtho[2,1-d]thiophene cis-Phenothrin 0.0013363381097835354 1 +Indeno[1,2,3-cd]pyrene cis-Phenothrin 0.0006148842013847184 1 +2,4,6-Tribromophenol cis-Phenothrin 0.0019672745927893226 2 +2,6-Dichloro-4-nitroaniline cis-Phenothrin 0.0030324631677645284 5 +Triclosan cis-Phenothrin 0.006756608132734805 8 +1,2,7,9-Tetrachlorodibenzofuran cis-Phenothrin 0.002992232956075985 4 +2,2',3,4,5,5',6-Heptachlorobiphenyl cis-Phenothrin 0.04039167489685802 17 +2,4,6-Trichlorobiphenyl cis-Phenothrin 0.0176167958934122 5 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl cis-Phenothrin 0.017412316125492582 11 +Mirex cis-Phenothrin 0.011296070689085247 11 +beta-Hexachlorocyclohexane cis-Phenothrin 0.0003238599998184605 1 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane cis-Phenothrin 6.725393202743556e-05 1 +Lindane cis-Phenothrin 7.034548333826436e-05 1 +delta-Hexachlorocyclohexane cis-Phenothrin 7.013210321436818e-05 1 +epsilon-Hexachlorocyclohexane cis-Phenothrin 0.0009770064915531245 3 +Pentachlorobenzene cis-Phenothrin 0.006907170340873178 3 +Hexachlorobenzene cis-Phenothrin 0.04401738505425326 6 +2,4'-Dichlorodiphenyldichloroethylene cis-Phenothrin 0.006948026595124666 11 +2,4'-Dichlorodiphenyldichloroethane cis-Phenothrin 0.0008069348627209169 2 +2,4'-Dichlorodiphenyltrichloroethane cis-Phenothrin 0.0035026178721272736 9 +1,2,7,9-Tetrachlorodibenzo-p-dioxin cis-Phenothrin 0.07133061283590235 11 +2,4,4'-Trichlorobiphenyl cis-Phenothrin 0.019260770517696542 4 +2,2',4,5,5'-Pentachlorobiphenyl cis-Phenothrin 0.023142806181755054 17 +2,3',4,4',5-Pentachlorobiphenyl cis-Phenothrin 0.020239919251811435 12 +2,2',3,4,4',5'-Hexachlorobiphenyl cis-Phenothrin 0.014338852247580094 15 +2,2',4,4',5,5'-Hexachlorobiphenyl cis-Phenothrin 0.05362317674347167 17 +2,2',3,4,4',5,5'-Heptachlorobiphenyl cis-Phenothrin 0.03923566501409712 20 +2,2',5,5'-Tetrachlorobiphenyl cis-Phenothrin 0.04163210299478921 14 +2,3',4,6-Tetrachlorobiphenyl cis-Phenothrin 0.04987781487101255 13 +2,3',5',6-Tetrachlorobiphenyl cis-Phenothrin 0.04304849308855859 10 +2,2',3,4',5-Pentachlorobiphenyl cis-Phenothrin 0.018598846901967496 21 +2,3,3',4,5-Pentachlorobiphenyl cis-Phenothrin 0.0193693642328427 12 +3,3',4,5,5'-Pentachlorobiphenyl cis-Phenothrin 0.021751809515406187 14 +2,3',4,4',5',6-Hexachlorobiphenyl cis-Phenothrin 0.016242574750719847 18 +2,3,3',4,5,6-Hexachlorobiphenyl cis-Phenothrin 0.016516249200239072 22 +2,3,3',4',5',6-Hexachlorobiphenyl cis-Phenothrin 0.017669794237607728 18 +2,3,3',4',5,6-Hexachlorobiphenyl cis-Phenothrin 0.015078372347789588 12 +2,3,3',4',5,5',6-Heptachlorobiphenyl cis-Phenothrin 0.037208440036181234 17 +cis-Prallethrin cis-Phenothrin 0.10108132995280884 16 +trans-Prallethrin cis-Phenothrin 0.05223458859100331 16 +trans-Resmethrin cis-Phenothrin 0.03926225398994706 18 +cis-Tetramethrin cis-Phenothrin 0.1295984470873794 8 +trans-Tetramethrin cis-Phenothrin 0.14816267180406315 8 +Bifenthrin cis-Phenothrin 0.01162738967584876 2 +cis-Phenothrin cis-Phenothrin 1.0 61 +trans-Phenothrin cis-Phenothrin 0.9931017249137892 46 +Chlorpyrifos oxon cis-Phenothrin 0.005746880244978885 8 +lambda-Cyhalothrin cis-Phenothrin 0.04742246219179425 3 +Transfluthrin cis-Phenothrin 0.000503295728401392 1 +cis-Permethrin cis-Phenothrin 0.14822284722327347 4 +trans-Permethrin cis-Phenothrin 0.1471215544838176 7 +cis-Allethrin cis-Phenothrin 0.4678555263034192 21 +trans-Allethrin cis-Phenothrin 0.03564076896650735 14 +cis-Cypermethrin_isomer1 cis-Phenothrin 0.012943493049442287 9 +trans-Cypermethrin_isomer1 cis-Phenothrin 0.010813350900451674 7 +cis-Cypermethrin_isomer2 cis-Phenothrin 0.012906312538415654 10 +trans-Cypermethrin_isomer2 cis-Phenothrin 0.02644927435128866 19 +cis-Cyfluthrin_isomer1 cis-Phenothrin 0.009481244174697215 9 +trans-Cyfluthrin_isomer1 cis-Phenothrin 0.010827624064185729 11 +cis-Cyfluthrin_isomer2 cis-Phenothrin 0.006311293619441566 5 +trans-Cyfluthrin_Isomer2 cis-Phenothrin 0.00010295104276116972 1 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin cis-Phenothrin 0.014561731522190311 11 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin cis-Phenothrin 0.006605648759194206 12 +Benzyl benzoate cis-Phenothrin 0.0001361500807377192 1 +Benzyl cinnamate cis-Phenothrin 0.004202991247126265 2 +Safrole cis-Phenothrin 6.247281844854003e-05 1 +Iprovalicarb isomer 2 cis-Phenothrin 0.03966553191502812 15 +Thiobencarb cis-Phenothrin 0.0003233192513650606 1 +Linuron cis-Phenothrin 0.06671355289887124 9 +Metobromuron cis-Phenothrin 0.0033373743854540456 7 +Monolinuron cis-Phenothrin 0.0002691515664655817 1 +Benzoximate cis-Phenothrin 0.005946421680212224 9 +Boscalid cis-Phenothrin 0.01670756339399865 9 +Oxadixyl cis-Phenothrin 0.0004618277221377722 1 +Picoxystrobin cis-Phenothrin 0.00025409053197696053 1 +Terbumeton cis-Phenothrin 0.00012780776261723674 1 +Rotenone cis-Phenothrin 0.0066969582598036025 6 +Enilconazole cis-Phenothrin 0.002930822916119273 4 +Ethofumesate cis-Phenothrin 0.0009623574180419156 2 +Fenamidone cis-Phenothrin 6.285139330345371e-05 1 +Benzo[b]naphtho[2,1-d]thiophene trans-Phenothrin 0.0006981728001686343 1 +Indeno[1,2,3-cd]pyrene trans-Phenothrin 0.000924178239063293 1 +4-Methylbenzophenone trans-Phenothrin 6.936952519183004e-05 1 +2,4,6-Tribromophenol trans-Phenothrin 0.0006421646542760489 2 +2,6-Dichloro-4-nitroaniline trans-Phenothrin 0.0009598498039847676 3 +Triclosan trans-Phenothrin 0.0048736519087776015 7 +Drometrizole trans-Phenothrin 0.0003376746118528007 1 +1,2,7,9-Tetrachlorodibenzofuran trans-Phenothrin 0.0026564514105622476 4 +2,2',3,4,5,5',6-Heptachlorobiphenyl trans-Phenothrin 0.03511438580314647 14 +2,4,6-Trichlorobiphenyl trans-Phenothrin 0.016327914375977227 6 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl trans-Phenothrin 0.01454012505642381 9 +Mirex trans-Phenothrin 0.009710261274754139 11 +beta-Hexachlorocyclohexane trans-Phenothrin 0.0008463387173175029 2 +epsilon-Hexachlorocyclohexane trans-Phenothrin 0.0009998702190284823 2 +Pentachlorobenzene trans-Phenothrin 0.005835403842856946 2 +Hexachlorobenzene trans-Phenothrin 0.03858275610941801 5 +2,4'-Dichlorodiphenyldichloroethylene trans-Phenothrin 0.006627754459994052 11 +2,4'-Dichlorodiphenyldichloroethane trans-Phenothrin 0.0026720063045255903 1 +2,4'-Dichlorodiphenyltrichloroethane trans-Phenothrin 0.0027063618810989516 10 +1,2,7,9-Tetrachlorodibenzo-p-dioxin trans-Phenothrin 0.07292420903730668 11 +2,4,4'-Trichlorobiphenyl trans-Phenothrin 0.017504122685589023 4 +2,2',4,5,5'-Pentachlorobiphenyl trans-Phenothrin 0.022009500581069597 15 +2,3',4,4',5-Pentachlorobiphenyl trans-Phenothrin 0.020021918081142166 12 +2,2',3,4,4',5'-Hexachlorobiphenyl trans-Phenothrin 0.010195606127869664 13 +2,2',4,4',5,5'-Hexachlorobiphenyl trans-Phenothrin 0.055637528657780405 18 +2,2',3,4,4',5,5'-Heptachlorobiphenyl trans-Phenothrin 0.033609960140729624 17 +2,2',5,5'-Tetrachlorobiphenyl trans-Phenothrin 0.038243501985631256 14 +2,3',4,6-Tetrachlorobiphenyl trans-Phenothrin 0.0454282409943878 12 +2,3',5',6-Tetrachlorobiphenyl trans-Phenothrin 0.03915960291382253 10 +2,2',3,4',5-Pentachlorobiphenyl trans-Phenothrin 0.01793768405648216 19 +2,3,3',4,5-Pentachlorobiphenyl trans-Phenothrin 0.018631881987897978 10 +3,3',4,5,5'-Pentachlorobiphenyl trans-Phenothrin 0.021122231308815454 11 +2,3',4,4',5',6-Hexachlorobiphenyl trans-Phenothrin 0.011816722713660755 15 +2,3,3',4,5,6-Hexachlorobiphenyl trans-Phenothrin 0.012104201415982284 18 +2,3,3',4',5',6-Hexachlorobiphenyl trans-Phenothrin 0.013295953870693595 16 +2,3,3',4',5,6-Hexachlorobiphenyl trans-Phenothrin 0.010516294687210749 10 +2,3,3',4',5,5',6-Heptachlorobiphenyl trans-Phenothrin 0.031766224276156614 15 +cis-Prallethrin trans-Phenothrin 0.087260298104706 15 +trans-Prallethrin trans-Phenothrin 0.055874021961588576 15 +trans-Resmethrin trans-Phenothrin 0.03762100453940895 19 +cis-Tetramethrin trans-Phenothrin 0.10950762689233386 7 +trans-Tetramethrin trans-Phenothrin 0.12707199395023053 8 +Bifenthrin trans-Phenothrin 0.011801618885983925 2 +cis-Phenothrin trans-Phenothrin 0.9931017249137892 46 +trans-Phenothrin trans-Phenothrin 1.0 55 +Chlorpyrifos oxon trans-Phenothrin 0.0027990834585323067 9 +lambda-Cyhalothrin trans-Phenothrin 0.031800257479710194 2 +Transfluthrin trans-Phenothrin 0.0004977225909238628 1 +cis-Permethrin trans-Phenothrin 0.14030880015086383 5 +trans-Permethrin trans-Phenothrin 0.13947426731818435 8 +cis-Allethrin trans-Phenothrin 0.4265180720131148 22 +trans-Allethrin trans-Phenothrin 0.03485760556106404 15 +cis-Cypermethrin_isomer1 trans-Phenothrin 0.010476920753788097 6 +trans-Cypermethrin_isomer1 trans-Phenothrin 0.009694167941719919 7 +cis-Cypermethrin_isomer2 trans-Phenothrin 0.010960468846104573 8 +trans-Cypermethrin_isomer2 trans-Phenothrin 0.022894219676013104 17 +cis-Cyfluthrin_isomer1 trans-Phenothrin 0.00877948726007246 10 +trans-Cyfluthrin_isomer1 trans-Phenothrin 0.008623814964441841 11 +cis-Cyfluthrin_isomer2 trans-Phenothrin 0.0059490173092945475 6 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin trans-Phenothrin 0.012934865416991442 10 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin trans-Phenothrin 0.0050928365384200315 9 +Benzyl benzoate trans-Phenothrin 0.00015211497223334677 1 +Benzyl cinnamate trans-Phenothrin 0.0003109479367216927 1 +Benzyl salicylate trans-Phenothrin 0.0005870569830487445 1 +Iprovalicarb isomer 2 trans-Phenothrin 0.03797538297427303 16 +Thiobencarb trans-Phenothrin 0.00012041858015873807 1 +Linuron trans-Phenothrin 0.061002227716305264 10 +Metobromuron trans-Phenothrin 0.003024272837396158 5 +Monolinuron trans-Phenothrin 0.0004302521582483246 2 +Benalaxyl trans-Phenothrin 0.0007405360275394202 1 +Benzoximate trans-Phenothrin 0.005925039921300944 11 +Boscalid trans-Phenothrin 0.017128783201031974 8 +Myclobutanil trans-Phenothrin 0.00010705446715014444 1 +Oxadixyl trans-Phenothrin 7.942522990044245e-05 1 +Rotenone trans-Phenothrin 0.005786635530402757 5 +Enilconazole trans-Phenothrin 0.0028911921773319567 4 +Bupirimate trans-Phenothrin 0.00014547523904264391 1 +Carboxin trans-Phenothrin 0.0001091035001599609 1 +Ethofumesate trans-Phenothrin 6.829930089123796e-05 1 +Dibenzanthracene cis-Cyphenothrin 0.004819188086955882 2 +Dicofol cis-Cyphenothrin 0.0005487419970914719 2 +Benzophenone cis-Cyphenothrin 0.00033368020737881886 1 +4-Methylbenzophenone cis-Cyphenothrin 0.0004564756954246037 1 +Triclosan cis-Cyphenothrin 0.0022508414469049796 3 +Drometrizole cis-Cyphenothrin 0.00024123044276689822 1 +Enzacamene cis-Cyphenothrin 0.0029103543094120142 7 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol cis-Cyphenothrin 0.035722235325053336 9 +Octrizole cis-Cyphenothrin 0.00019665561322899081 1 +beta-Hexachlorocyclohexane cis-Cyphenothrin 0.0017302820796476941 5 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane cis-Cyphenothrin 0.024038533674816936 10 +Lindane cis-Cyphenothrin 0.026643519069863324 11 +delta-Hexachlorocyclohexane cis-Cyphenothrin 0.027160646316792363 12 +epsilon-Hexachlorocyclohexane cis-Cyphenothrin 0.024419505231028482 11 +2,4'-Dichlorodiphenyldichloroethane cis-Cyphenothrin 0.0007310290017013161 4 +cis-Prallethrin cis-Cyphenothrin 0.0005324119092670709 2 +trans-Prallethrin cis-Cyphenothrin 0.022117184798584648 8 +cis-Resmethrin cis-Cyphenothrin 0.10958871035059228 27 +cis-Tetramethrin cis-Cyphenothrin 0.002051884374094819 2 +trans-Tetramethrin cis-Cyphenothrin 0.0019198836845368984 1 +Bifenthrin cis-Cyphenothrin 0.00016440026248605588 1 +Fenpropathrin cis-Cyphenothrin 0.23764042781052666 29 +cis-Cyphenothrin cis-Cyphenothrin 1.0 69 +trans-Cyphenothrin cis-Cyphenothrin 0.0012608299045181253 2 +Flucythrinate_isomer1 cis-Cyphenothrin 0.6617885605071027 23 +Flucythrinate_isomer2 cis-Cyphenothrin 0.6955431312579552 21 +cis-Fenvalerate cis-Cyphenothrin 0.653206398175828 22 +trans-Fenvalerate cis-Cyphenothrin 0.7175976223345718 27 +Deltamethrin cis-Cyphenothrin 0.06876939195521503 26 +lambda-Cyhalothrin cis-Cyphenothrin 0.19051568860204018 13 +Tefluthrin cis-Cyphenothrin 0.05057427001524896 11 +Transfluthrin cis-Cyphenothrin 0.015603614855893427 9 +cis-Permethrin cis-Cyphenothrin 0.0011836017872965587 3 +trans-Permethrin cis-Cyphenothrin 0.0038903962999635136 5 +trans-Allethrin cis-Cyphenothrin 0.005593487016106271 2 +cis-Cypermethrin_isomer1 cis-Cyphenothrin 0.072431325067126 7 +trans-Cypermethrin_isomer1 cis-Cyphenothrin 0.014090406120065952 8 +cis-Cypermethrin_isomer2 cis-Cyphenothrin 0.1926642936580599 16 +trans-Cypermethrin_isomer2 cis-Cyphenothrin 0.1612319474285985 9 +cis-Cyfluthrin_isomer1 cis-Cyphenothrin 0.06003471256177523 5 +trans-Cyfluthrin_isomer1 cis-Cyphenothrin 0.037738605001364986 8 +cis-Cyfluthrin_isomer2 cis-Cyphenothrin 0.04654290256255628 21 +trans-Cyfluthrin_Isomer2 cis-Cyphenothrin 0.1418605769240884 19 +Benzyl benzoate cis-Cyphenothrin 0.0012012594463659133 1 +Benzyl cinnamate cis-Cyphenothrin 0.003516130012951746 3 +Cashmeran cis-Cyphenothrin 0.00015941070914326225 1 +Celestolide cis-Cyphenothrin 0.00017063599986238544 1 +Phantolide cis-Cyphenothrin 0.00014654245796741342 1 +Propham cis-Cyphenothrin 6.484046542422443e-05 1 +Thiobencarb cis-Cyphenothrin 0.00831426272062015 2 +Linuron cis-Cyphenothrin 0.005894779652474159 3 +Pirimicarb cis-Cyphenothrin 0.007766235984838824 2 +Benalaxyl cis-Cyphenothrin 0.026516861021745115 12 +Boscalid cis-Cyphenothrin 0.0013913572512660318 1 +Butafenacil cis-Cyphenothrin 0.19434102920883606 3 +Myclobutanil cis-Cyphenothrin 0.004975388470488123 7 +Oxadixyl cis-Cyphenothrin 0.0006879805530664086 3 +Picoxystrobin cis-Cyphenothrin 0.26455148779703125 22 +Piperonyl butoxide cis-Cyphenothrin 0.014761036130368048 13 +Rotenone cis-Cyphenothrin 0.009579930304603775 15 +Enilconazole cis-Cyphenothrin 0.013034593035876195 4 +Bupirimate cis-Cyphenothrin 0.043870912401929245 22 +Buprofezin cis-Cyphenothrin 0.030159481842583578 21 +Ethofumesate cis-Cyphenothrin 0.015416116200632587 11 +Fenamidone cis-Cyphenothrin 0.01577650392972678 12 +Enzacamene trans-Cyphenothrin 0.0002949822111086648 1 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol trans-Cyphenothrin 0.018363661505585105 2 +Octrizole trans-Cyphenothrin 0.0047426599322658945 3 +2,2',3,4,5,5',6-Heptachlorobiphenyl trans-Cyphenothrin 0.0010920795402287252 2 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl trans-Cyphenothrin 0.0009756754203027302 2 +2,2',3,4,4',5'-Hexachlorobiphenyl trans-Cyphenothrin 0.0002640118788586339 1 +2,2',4,4',5,5'-Hexachlorobiphenyl trans-Cyphenothrin 8.544392729526483e-05 1 +2,2',3,4,4',5,5'-Heptachlorobiphenyl trans-Cyphenothrin 0.00606200745234444 2 +2,3',4,4',5',6-Hexachlorobiphenyl trans-Cyphenothrin 0.006512475262623839 2 +2,3,3',4',5',6-Hexachlorobiphenyl trans-Cyphenothrin 0.006035374080486708 2 +2,3,3',4',5,6-Hexachlorobiphenyl trans-Cyphenothrin 0.006781552085745476 1 +2,3,3',4',5,5',6-Heptachlorobiphenyl trans-Cyphenothrin 0.005660245409874705 3 +cis-Resmethrin trans-Cyphenothrin 0.00012694260044837188 1 +Fenpropathrin trans-Cyphenothrin 0.0006535144077226008 1 +cis-Cyphenothrin trans-Cyphenothrin 0.0012608299045181253 2 +trans-Cyphenothrin trans-Cyphenothrin 1.0 64 +Flucythrinate_isomer1 trans-Cyphenothrin 0.0557121193953328 3 +Flucythrinate_isomer2 trans-Cyphenothrin 0.014910811549143093 3 +trans-Fenvalerate trans-Cyphenothrin 0.0003395129175547999 1 +Deltamethrin trans-Cyphenothrin 0.0007113501040634816 2 +Celestolide trans-Cyphenothrin 9.158409840507357e-05 1 +Piperonyl butoxide trans-Cyphenothrin 0.00031449444256698297 1 +Terbumeton trans-Cyphenothrin 0.0015867713448949766 1 +Buprofezin trans-Cyphenothrin 7.539842266288533e-05 1 +Dicofol Flucythrinate_isomer1 0.00033474009014240806 1 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Flucythrinate_isomer1 0.026637744126669815 10 +Octrizole Flucythrinate_isomer1 0.0006837451922682398 2 +2,4'-Dichlorodiphenyldichloroethane Flucythrinate_isomer1 0.009997100698453327 1 +cis-Resmethrin Flucythrinate_isomer1 0.01933731249250912 12 +Bifenthrin Flucythrinate_isomer1 0.00031481438569604006 1 +Fenpropathrin Flucythrinate_isomer1 0.11043667930338275 11 +cis-Cyphenothrin Flucythrinate_isomer1 0.6617885605071027 23 +trans-Cyphenothrin Flucythrinate_isomer1 0.0557121193953328 3 +Flucythrinate_isomer1 Flucythrinate_isomer1 1.0 72 +Flucythrinate_isomer2 Flucythrinate_isomer1 0.9810510228377824 49 +cis-Fenvalerate Flucythrinate_isomer1 0.592660719720066 20 +trans-Fenvalerate Flucythrinate_isomer1 0.6523574498375185 27 +Deltamethrin Flucythrinate_isomer1 0.03308701937334398 31 +lambda-Cyhalothrin Flucythrinate_isomer1 0.13340760754117206 25 +Tefluthrin Flucythrinate_isomer1 0.0241710910044508 7 +Transfluthrin Flucythrinate_isomer1 0.004943615903291879 7 +cis-Permethrin Flucythrinate_isomer1 0.0024978144458729077 4 +trans-Permethrin Flucythrinate_isomer1 0.0031090595154610362 5 +cis-Cypermethrin_isomer1 Flucythrinate_isomer1 0.042597643409970916 6 +trans-Cypermethrin_isomer1 Flucythrinate_isomer1 0.008220027088598324 12 +cis-Cypermethrin_isomer2 Flucythrinate_isomer1 0.10781064334222915 13 +trans-Cypermethrin_isomer2 Flucythrinate_isomer1 0.08718629414540395 9 +cis-Cyfluthrin_isomer1 Flucythrinate_isomer1 0.023287212273563423 9 +trans-Cyfluthrin_isomer1 Flucythrinate_isomer1 0.022576143621404542 12 +cis-Cyfluthrin_isomer2 Flucythrinate_isomer1 0.0702301145006989 20 +trans-Cyfluthrin_Isomer2 Flucythrinate_isomer1 0.024730772499088966 21 +Butafenacil Flucythrinate_isomer1 0.24346807772853415 3 +Picoxystrobin Flucythrinate_isomer1 0.0668361325265884 8 +Piperonyl butoxide Flucythrinate_isomer1 0.0007216679360165856 3 +Rotenone Flucythrinate_isomer1 0.020071852954268568 15 +Bupirimate Flucythrinate_isomer1 0.0002998516431823665 1 +Buprofezin Flucythrinate_isomer1 0.0037686495328358794 1 +Fenamidone Flucythrinate_isomer1 0.011702041332335697 2 +Indeno[1,2,3-cd]pyrene Flucythrinate_isomer2 0.0007150042104006115 1 +Dibenzanthracene Flucythrinate_isomer2 0.0014723466691533118 2 +Dicofol Flucythrinate_isomer2 0.00020770270238924782 1 +Enzacamene Flucythrinate_isomer2 0.00018433732221987125 1 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Flucythrinate_isomer2 0.02620190236946797 11 +Octrizole Flucythrinate_isomer2 0.0008123097146099013 2 +beta-Hexachlorocyclohexane Flucythrinate_isomer2 7.630213959219157e-05 1 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Flucythrinate_isomer2 0.0013600450832016156 3 +Lindane Flucythrinate_isomer2 0.001704908184992685 3 +delta-Hexachlorocyclohexane Flucythrinate_isomer2 0.0014648130505463923 3 +epsilon-Hexachlorocyclohexane Flucythrinate_isomer2 0.0013465264138105293 3 +2,4'-Dichlorodiphenyldichloroethane Flucythrinate_isomer2 0.00872479484863174 2 +cis-Resmethrin Flucythrinate_isomer2 0.016410003165109276 10 +Bifenthrin Flucythrinate_isomer2 0.0003870766685061663 2 +Fenpropathrin Flucythrinate_isomer2 0.1184176206070061 16 +cis-Cyphenothrin Flucythrinate_isomer2 0.6955431312579552 21 +trans-Cyphenothrin Flucythrinate_isomer2 0.014910811549143093 3 +Flucythrinate_isomer1 Flucythrinate_isomer2 0.9810510228377824 49 +Flucythrinate_isomer2 Flucythrinate_isomer2 1.0 61 +cis-Fenvalerate Flucythrinate_isomer2 0.638036316760614 18 +trans-Fenvalerate Flucythrinate_isomer2 0.7009297264642049 26 +Deltamethrin Flucythrinate_isomer2 0.032925344152553805 25 +lambda-Cyhalothrin Flucythrinate_isomer2 0.13274612077345915 21 +Tefluthrin Flucythrinate_isomer2 0.021682293564811134 8 +Transfluthrin Flucythrinate_isomer2 0.00362199294403584 4 +cis-Permethrin Flucythrinate_isomer2 0.0024712394803702857 4 +trans-Permethrin Flucythrinate_isomer2 0.0030458023149540895 5 +cis-Cypermethrin_isomer1 Flucythrinate_isomer2 0.043625960559729594 7 +trans-Cypermethrin_isomer1 Flucythrinate_isomer2 0.00601565159617741 7 +cis-Cypermethrin_isomer2 Flucythrinate_isomer2 0.11472571248847398 11 +trans-Cypermethrin_isomer2 Flucythrinate_isomer2 0.09066568205030741 8 +cis-Cyfluthrin_isomer1 Flucythrinate_isomer2 0.022101508648616923 6 +trans-Cyfluthrin_isomer1 Flucythrinate_isomer2 0.02134432263807131 11 +cis-Cyfluthrin_isomer2 Flucythrinate_isomer2 0.07839268097708234 15 +trans-Cyfluthrin_Isomer2 Flucythrinate_isomer2 0.015890973924154436 17 +Celestolide Flucythrinate_isomer2 0.0005671570008392006 1 +Linuron Flucythrinate_isomer2 4.73872724487879e-05 1 +Pirimicarb Flucythrinate_isomer2 0.0015007656184141316 1 +Butafenacil Flucythrinate_isomer2 0.26532744957046417 3 +Myclobutanil Flucythrinate_isomer2 0.00011232026097046154 1 +Picoxystrobin Flucythrinate_isomer2 0.06957046896181288 7 +Piperonyl butoxide Flucythrinate_isomer2 0.00022616289544982656 1 +Rotenone Flucythrinate_isomer2 0.008354048288985644 11 +Bupirimate Flucythrinate_isomer2 0.003377362729258015 5 +Buprofezin Flucythrinate_isomer2 0.0032430317530297488 1 +Ethofumesate Flucythrinate_isomer2 0.00048226623966979396 2 +Fenamidone Flucythrinate_isomer2 0.010479081997924272 3 +Dicofol cis-Fenvalerate 0.0008562520059980059 2 +Triclosan cis-Fenvalerate 0.003603187803024439 1 +Drometrizole cis-Fenvalerate 0.0013351869620320325 1 +Enzacamene cis-Fenvalerate 0.00014643660574603133 1 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol cis-Fenvalerate 0.018390878431721304 12 +beta-Hexachlorocyclohexane cis-Fenvalerate 0.011219380185350673 3 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane cis-Fenvalerate 0.025320235608738924 4 +Lindane cis-Fenvalerate 0.026904346320030578 4 +delta-Hexachlorocyclohexane cis-Fenvalerate 0.028123076223524942 4 +epsilon-Hexachlorocyclohexane cis-Fenvalerate 0.02505110663484201 4 +2,4'-Dichlorodiphenyldichloroethane cis-Fenvalerate 0.0008746426117113223 1 +cis-Prallethrin cis-Fenvalerate 0.0028634524542547183 2 +trans-Prallethrin cis-Fenvalerate 0.06566383897851348 6 +cis-Resmethrin cis-Fenvalerate 0.08837984566205984 18 +cis-Tetramethrin cis-Fenvalerate 0.006019253181389296 3 +trans-Tetramethrin cis-Fenvalerate 0.006563146814461963 1 +Bifenthrin cis-Fenvalerate 0.0008830271621715785 3 +Fenpropathrin cis-Fenvalerate 0.05114065264875125 13 +cis-Cyphenothrin cis-Fenvalerate 0.653206398175828 22 +Flucythrinate_isomer1 cis-Fenvalerate 0.592660719720066 20 +Flucythrinate_isomer2 cis-Fenvalerate 0.638036316760614 18 +cis-Fenvalerate cis-Fenvalerate 1.0 64 +trans-Fenvalerate cis-Fenvalerate 0.9690042322301687 50 +Deltamethrin cis-Fenvalerate 0.028816103571521014 21 +lambda-Cyhalothrin cis-Fenvalerate 0.08806428597638487 17 +Tefluthrin cis-Fenvalerate 0.015430765834368148 8 +Transfluthrin cis-Fenvalerate 0.018285533126350298 11 +cis-Permethrin cis-Fenvalerate 0.04420432859290726 7 +trans-Permethrin cis-Fenvalerate 0.04737590250465796 9 +cis-Allethrin cis-Fenvalerate 0.05770880467398058 1 +trans-Allethrin cis-Fenvalerate 0.06803415359156818 7 +cis-Cypermethrin_isomer1 cis-Fenvalerate 0.030707128086817848 17 +trans-Cypermethrin_isomer1 cis-Fenvalerate 0.07003616609269755 19 +cis-Cypermethrin_isomer2 cis-Fenvalerate 0.0794519542755476 16 +trans-Cypermethrin_isomer2 cis-Fenvalerate 0.06043888357252171 18 +cis-Cyfluthrin_isomer1 cis-Fenvalerate 0.1423146687097737 15 +trans-Cyfluthrin_isomer1 cis-Fenvalerate 0.14988245167749073 19 +cis-Cyfluthrin_isomer2 cis-Fenvalerate 0.038647218794160755 19 +trans-Cyfluthrin_Isomer2 cis-Fenvalerate 0.04981204053756007 22 +Benzyl benzoate cis-Fenvalerate 0.00017166234292211082 1 +Benzyl cinnamate cis-Fenvalerate 0.0005468388084258168 1 +Benalaxyl cis-Fenvalerate 0.0035342381965097524 3 +Boscalid cis-Fenvalerate 0.0038135491774937006 3 +Butafenacil cis-Fenvalerate 0.2499134668286549 4 +Myclobutanil cis-Fenvalerate 0.0013995924047393894 4 +Oxadixyl cis-Fenvalerate 0.0001129317371718266 1 +Picoxystrobin cis-Fenvalerate 0.1765027229557705 23 +Piperonyl butoxide cis-Fenvalerate 0.006300669040355558 4 +Rotenone cis-Fenvalerate 0.00520922246203024 11 +Enilconazole cis-Fenvalerate 0.013428740966787181 3 +Bupirimate cis-Fenvalerate 0.011682496181461832 4 +Buprofezin cis-Fenvalerate 0.016072999615875296 9 +Ethofumesate cis-Fenvalerate 0.004238945942819365 3 +Fenamidone cis-Fenvalerate 0.0026839418346610074 4 +Acenaphthene trans-Fenvalerate 0.000732066537521828 1 +para-Terphenyl trans-Fenvalerate 0.0019857986415174156 1 +Indeno[1,2,3-cd]pyrene trans-Fenvalerate 0.000490111160772897 1 +Dibenzanthracene trans-Fenvalerate 0.001215448793259116 1 +Dicofol trans-Fenvalerate 0.0007478203392494404 1 +Triclosan trans-Fenvalerate 0.0036880343120220442 1 +Enzacamene trans-Fenvalerate 0.00040916301115583953 2 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol trans-Fenvalerate 0.016785122416432506 12 +Octrizole trans-Fenvalerate 0.0019899517624342796 1 +beta-Hexachlorocyclohexane trans-Fenvalerate 0.01222545777101955 4 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane trans-Fenvalerate 0.02398164839315808 8 +Lindane trans-Fenvalerate 0.025569697634223478 8 +delta-Hexachlorocyclohexane trans-Fenvalerate 0.026871810857826157 8 +epsilon-Hexachlorocyclohexane trans-Fenvalerate 0.02407078290738126 8 +2,4'-Dichlorodiphenyldichloroethane trans-Fenvalerate 0.000511003204785571 1 +cis-Prallethrin trans-Fenvalerate 0.0026881956053931176 3 +trans-Prallethrin trans-Fenvalerate 0.06427611401493616 6 +cis-Resmethrin trans-Fenvalerate 0.054584475547085065 21 +cis-Tetramethrin trans-Fenvalerate 0.006353763609458325 3 +trans-Tetramethrin trans-Fenvalerate 0.006898403125070447 2 +Bifenthrin trans-Fenvalerate 0.0014094309411130162 5 +Fenpropathrin trans-Fenvalerate 0.06276708137845372 18 +cis-Cyphenothrin trans-Fenvalerate 0.7175976223345718 27 +trans-Cyphenothrin trans-Fenvalerate 0.0003395129175547999 1 +Flucythrinate_isomer1 trans-Fenvalerate 0.6523574498375185 27 +Flucythrinate_isomer2 trans-Fenvalerate 0.7009297264642049 26 +cis-Fenvalerate trans-Fenvalerate 0.9690042322301687 50 +trans-Fenvalerate trans-Fenvalerate 1.0 81 +Deltamethrin trans-Fenvalerate 0.031108636003518767 26 +lambda-Cyhalothrin trans-Fenvalerate 0.08593832677163 19 +Tefluthrin trans-Fenvalerate 0.01272336715555338 8 +Transfluthrin trans-Fenvalerate 0.016392521176237115 10 +cis-Permethrin trans-Fenvalerate 0.03567103339116201 8 +trans-Permethrin trans-Fenvalerate 0.03812680466622751 11 +cis-Allethrin trans-Fenvalerate 0.03552079185797842 1 +trans-Allethrin trans-Fenvalerate 0.039276629248889375 7 +cis-Cypermethrin_isomer1 trans-Fenvalerate 0.0352671077034366 21 +trans-Cypermethrin_isomer1 trans-Fenvalerate 0.057771694899970465 22 +cis-Cypermethrin_isomer2 trans-Fenvalerate 0.08880045461147458 20 +trans-Cypermethrin_isomer2 trans-Fenvalerate 0.07204257828034336 23 +cis-Cyfluthrin_isomer1 trans-Fenvalerate 0.13969830887422446 18 +trans-Cyfluthrin_isomer1 trans-Fenvalerate 0.14192622503430288 21 +cis-Cyfluthrin_isomer2 trans-Fenvalerate 0.04742634902104044 26 +trans-Cyfluthrin_Isomer2 trans-Fenvalerate 0.055415214061762946 27 +Benzyl cinnamate trans-Fenvalerate 0.0015197117715599017 2 +Benzyl salicylate trans-Fenvalerate 0.0028075014615824003 2 +Cashmeran trans-Fenvalerate 0.0003636990743944108 2 +Celestolide trans-Fenvalerate 0.00015240186748111532 1 +Thiobencarb trans-Fenvalerate 0.0017317865912897655 2 +Linuron trans-Fenvalerate 0.00017951925867344787 1 +Monolinuron trans-Fenvalerate 0.0005272180282351812 1 +Benalaxyl trans-Fenvalerate 0.005929155149840509 5 +Boscalid trans-Fenvalerate 0.005816920476173457 4 +Butafenacil trans-Fenvalerate 0.2740635704254977 5 +Myclobutanil trans-Fenvalerate 0.011462413454438838 5 +Oxadixyl trans-Fenvalerate 0.0001916805500823575 2 +Picoxystrobin trans-Fenvalerate 0.1635062005743589 21 +Piperonyl butoxide trans-Fenvalerate 0.013925684629071214 7 +Terbumeton trans-Fenvalerate 0.0002802418495033189 1 +Rotenone trans-Fenvalerate 0.005425816359744786 11 +Enilconazole trans-Fenvalerate 0.014186049232797069 4 +Acibenzolar-S-methyl trans-Fenvalerate 0.0006699593041477823 1 +Bupirimate trans-Fenvalerate 0.01525524249487704 9 +Buprofezin trans-Fenvalerate 0.017389659432501883 14 +Ethofumesate trans-Fenvalerate 0.00528990458242641 6 +Fenamidone trans-Fenvalerate 0.005168753640460431 7 +Phenanthrene Deltamethrin 0.003951730965826062 2 +Anthracene Deltamethrin 0.005132154526002422 2 +Fluoranthene Deltamethrin 0.0033811574839674864 1 +Pyrene Deltamethrin 0.004382322855806243 1 +para-Terphenyl Deltamethrin 0.0027485442295685078 2 +Dibenzanthracene Deltamethrin 0.0010895837860494609 1 +Benzophenone Deltamethrin 0.0003600841126294406 1 +4-Methylbenzophenone Deltamethrin 0.0025520855003121528 3 +2,6-Dichloro-4-nitroaniline Deltamethrin 0.005331660351007394 3 +Triclosan Deltamethrin 0.0001380009944460649 1 +Drometrizole Deltamethrin 0.03447945559235171 7 +Enzacamene Deltamethrin 0.01337018362268018 20 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Deltamethrin 0.01016310208160725 12 +Octrizole Deltamethrin 0.002306328012651227 4 +1,2,7,9-Tetrachlorodibenzofuran Deltamethrin 0.004570996780975827 2 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Deltamethrin 0.0001513219169652497 1 +Mirex Deltamethrin 0.0001825655691784264 2 +beta-Hexachlorocyclohexane Deltamethrin 0.016628603576003712 12 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Deltamethrin 0.0048544959061241275 6 +Lindane Deltamethrin 0.006505484906529363 6 +delta-Hexachlorocyclohexane Deltamethrin 0.005265663111740636 5 +epsilon-Hexachlorocyclohexane Deltamethrin 0.005120517196930487 5 +2,4'-Dichlorodiphenyldichloroethylene Deltamethrin 0.00034112016503242727 1 +2,4'-Dichlorodiphenyldichloroethane Deltamethrin 0.005674644393234361 7 +2,4'-Dichlorodiphenyltrichloroethane Deltamethrin 0.001979293516512584 2 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Deltamethrin 0.004605410781653957 2 +2,2',4,4',5,5'-Hexachlorobiphenyl Deltamethrin 0.0012048260401045514 2 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Deltamethrin 8.349157706217078e-05 1 +2,3,3',4',5,5',6-Heptachlorobiphenyl Deltamethrin 8.325699611055228e-05 1 +cis-Prallethrin Deltamethrin 0.0003469873587660923 2 +trans-Prallethrin Deltamethrin 0.014164960396881358 10 +cis-Resmethrin Deltamethrin 0.028216886753918702 18 +cis-Tetramethrin Deltamethrin 0.0019499252455404377 3 +trans-Tetramethrin Deltamethrin 0.00038318090344144557 1 +Bifenthrin Deltamethrin 0.01927271812051864 2 +Fenpropathrin Deltamethrin 0.015589405045347693 18 +cis-Cyphenothrin Deltamethrin 0.06876939195521503 26 +trans-Cyphenothrin Deltamethrin 0.0007113501040634816 2 +Flucythrinate_isomer1 Deltamethrin 0.03308701937334398 31 +Flucythrinate_isomer2 Deltamethrin 0.032925344152553805 25 +cis-Fenvalerate Deltamethrin 0.028816103571521014 21 +trans-Fenvalerate Deltamethrin 0.031108636003518767 26 +Deltamethrin Deltamethrin 1.0 143 +Chlorpyrifos oxon Deltamethrin 0.0003357838342305887 3 +lambda-Cyhalothrin Deltamethrin 0.313086817070396 18 +Tefluthrin Deltamethrin 0.019019463297187296 10 +Transfluthrin Deltamethrin 0.0036645466954395352 9 +cis-Permethrin Deltamethrin 0.006287013227479103 5 +trans-Permethrin Deltamethrin 0.007274112225216022 7 +cis-Allethrin Deltamethrin 0.0029783434185423284 2 +trans-Allethrin Deltamethrin 0.019362675459160216 8 +cis-Cypermethrin_isomer1 Deltamethrin 0.012856939798412358 19 +trans-Cypermethrin_isomer1 Deltamethrin 0.0171900866221837 16 +cis-Cypermethrin_isomer2 Deltamethrin 0.015371353151694099 29 +trans-Cypermethrin_isomer2 Deltamethrin 0.12804917078465342 37 +cis-Cyfluthrin_isomer1 Deltamethrin 0.0441204367336613 15 +trans-Cyfluthrin_isomer1 Deltamethrin 0.06082050281256534 19 +cis-Cyfluthrin_isomer2 Deltamethrin 0.06540034799529876 34 +trans-Cyfluthrin_Isomer2 Deltamethrin 0.0682798425494421 40 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Deltamethrin 0.0017413718567963015 4 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Deltamethrin 0.0009451531538015123 4 +Estragole Deltamethrin 0.005216282156917273 5 +Benzyl benzoate Deltamethrin 0.001069844020423667 2 +Benzyl cinnamate Deltamethrin 0.018469199403906057 10 +Camphor Deltamethrin 0.0153515043886044 6 +Eucalyptol Deltamethrin 0.014221867458701727 7 +Coumarin Deltamethrin 0.004799617494424538 2 +Limonene Deltamethrin 0.009074319228753784 4 +Isomethyl-alpha-ionone Deltamethrin 0.0007616611896011901 3 +delta-Iraldeine Deltamethrin 0.02949764859549533 6 +Safrole Deltamethrin 0.01709955440089592 7 +Cashmeran Deltamethrin 0.008786572006104356 11 +Celestolide Deltamethrin 0.007447455119252671 9 +Phantolide Deltamethrin 0.012118181607899015 10 +Propham Deltamethrin 0.006779689502563448 7 +Propoxur Deltamethrin 0.003573020494907154 2 +Thiobencarb Deltamethrin 0.012005687845590425 2 +Isoprocarb Deltamethrin 0.0009583247464189829 2 +Linuron Deltamethrin 0.010013938181820756 11 +Metobromuron Deltamethrin 0.013755744055382055 7 +Monolinuron Deltamethrin 0.009810422644112467 6 +Pirimicarb Deltamethrin 0.002291105965288626 2 +Benalaxyl Deltamethrin 0.009467909343296024 8 +Benzoximate Deltamethrin 0.006255003890685787 6 +Boscalid Deltamethrin 0.016337846071632148 3 +Butafenacil Deltamethrin 0.02388523473476229 6 +Myclobutanil Deltamethrin 0.0063816659200735485 9 +Oxadixyl Deltamethrin 0.012805021795001235 8 +Picoxystrobin Deltamethrin 0.0946136066052509 17 +Piperonyl butoxide Deltamethrin 0.01774509583980739 10 +Terbumeton Deltamethrin 0.004071249913410797 5 +Rotenone Deltamethrin 0.04373942531162456 17 +Enilconazole Deltamethrin 0.0018257487067111931 6 +Bupirimate Deltamethrin 0.016223236536714012 11 +Buprofezin Deltamethrin 0.05006851646920116 21 +Carboxin Deltamethrin 0.011437232049976065 4 +Ethofumesate Deltamethrin 0.0016532132300030049 3 +Fenamidone Deltamethrin 0.02538556396055245 8 +Perylene Chlorpyrifos oxon 0.036296460167888005 9 +Phenanthrene Chlorpyrifos oxon 0.025018614032055155 4 +Anthracene Chlorpyrifos oxon 0.024398037526565143 4 +Acenaphthene Chlorpyrifos oxon 0.0021352510277672064 3 +Fluoranthene Chlorpyrifos oxon 0.015535205818015926 5 +Pyrene Chlorpyrifos oxon 0.01375303599433952 3 +para-Terphenyl Chlorpyrifos oxon 0.027410947758811054 4 +Benzo[b]naphtho[2,1-d]thiophene Chlorpyrifos oxon 0.017632105209320896 5 +2,3-Benzofluorene Chlorpyrifos oxon 0.006625011650265699 4 +Benzofluoranthene Chlorpyrifos oxon 0.06488601221117452 7 +Benzo(k)fluoranthene Chlorpyrifos oxon 0.04989236400610467 8 +Indeno[1,2,3-cd]pyrene Chlorpyrifos oxon 0.06634704680635377 5 +Dibenzanthracene Chlorpyrifos oxon 0.0713989546947695 5 +Benzophenone Chlorpyrifos oxon 0.01975346948952687 9 +4-Methylbenzophenone Chlorpyrifos oxon 0.007802243044932812 6 +2,4,6-Tribromophenol Chlorpyrifos oxon 0.02222980411740443 9 +2,6-Dichloro-4-nitroaniline Chlorpyrifos oxon 0.17119253502039386 17 +1-Methylphenanthrene Chlorpyrifos oxon 0.005389582597670585 6 +Triclosan Chlorpyrifos oxon 0.09896754687631505 25 +Drometrizole Chlorpyrifos oxon 0.010908648661490668 9 +Enzacamene Chlorpyrifos oxon 0.11786563620590947 24 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Chlorpyrifos oxon 7.161414452677885e-05 1 +1,2,7,9-Tetrachlorodibenzofuran Chlorpyrifos oxon 0.02820729958192091 12 +2,2',3,4,5,5',6-Heptachlorobiphenyl Chlorpyrifos oxon 0.26509697262325516 17 +2,4,6-Trichlorobiphenyl Chlorpyrifos oxon 0.03346113791954634 12 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Chlorpyrifos oxon 0.20254587778575542 18 +Mirex Chlorpyrifos oxon 0.0002484508713559025 2 +beta-Hexachlorocyclohexane Chlorpyrifos oxon 0.007015829340915285 16 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Chlorpyrifos oxon 0.005954923602108111 4 +Lindane Chlorpyrifos oxon 0.006504296068661834 5 +delta-Hexachlorocyclohexane Chlorpyrifos oxon 0.005602693478239058 5 +epsilon-Hexachlorocyclohexane Chlorpyrifos oxon 0.007118425425344728 4 +Pentachlorobenzene Chlorpyrifos oxon 0.05604732320175966 9 +Hexachlorobenzene Chlorpyrifos oxon 0.12830417634702623 11 +2,4'-Dichlorodiphenyldichloroethylene Chlorpyrifos oxon 0.05808919510694962 14 +2,4'-Dichlorodiphenyldichloroethane Chlorpyrifos oxon 0.5874175823262535 18 +2,4'-Dichlorodiphenyltrichloroethane Chlorpyrifos oxon 0.01771655663025161 12 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Chlorpyrifos oxon 0.07075307851934969 10 +2,4,4'-Trichlorobiphenyl Chlorpyrifos oxon 0.023716098969376417 9 +2,2',4,5,5'-Pentachlorobiphenyl Chlorpyrifos oxon 0.12388304622720514 17 +2,3',4,4',5-Pentachlorobiphenyl Chlorpyrifos oxon 0.11632204710563963 12 +2,2',3,4,4',5'-Hexachlorobiphenyl Chlorpyrifos oxon 0.18225408363940324 18 +2,2',4,4',5,5'-Hexachlorobiphenyl Chlorpyrifos oxon 0.10394902139677997 20 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Chlorpyrifos oxon 0.2596229178762735 23 +2,2',5,5'-Tetrachlorobiphenyl Chlorpyrifos oxon 0.05470919403084141 15 +2,3',4,6-Tetrachlorobiphenyl Chlorpyrifos oxon 0.05782798242454511 12 +2,3',5',6-Tetrachlorobiphenyl Chlorpyrifos oxon 0.05680709769080897 9 +2,2',3,4',5-Pentachlorobiphenyl Chlorpyrifos oxon 0.11967064297727308 19 +2,3,3',4,5-Pentachlorobiphenyl Chlorpyrifos oxon 0.12154001674811421 12 +3,3',4,5,5'-Pentachlorobiphenyl Chlorpyrifos oxon 0.12500759429999075 11 +2,3',4,4',5',6-Hexachlorobiphenyl Chlorpyrifos oxon 0.20371500539275347 17 +2,3,3',4,5,6-Hexachlorobiphenyl Chlorpyrifos oxon 0.20333086657182933 24 +2,3,3',4',5',6-Hexachlorobiphenyl Chlorpyrifos oxon 0.20235003448562544 18 +2,3,3',4',5,6-Hexachlorobiphenyl Chlorpyrifos oxon 0.188218892856505 11 +2,3,3',4',5,5',6-Heptachlorobiphenyl Chlorpyrifos oxon 0.28778543803739703 20 +cis-Prallethrin Chlorpyrifos oxon 0.03286218075488606 11 +trans-Prallethrin Chlorpyrifos oxon 0.010317662859512727 9 +cis-Resmethrin Chlorpyrifos oxon 0.00011286789432447365 1 +trans-Resmethrin Chlorpyrifos oxon 0.15765608008733442 13 +cis-Tetramethrin Chlorpyrifos oxon 0.007193791391804408 12 +trans-Tetramethrin Chlorpyrifos oxon 0.001503125640889427 3 +Bifenthrin Chlorpyrifos oxon 0.021871928488297377 6 +Fenpropathrin Chlorpyrifos oxon 0.00703764264097545 4 +cis-Phenothrin Chlorpyrifos oxon 0.005746880244978885 8 +trans-Phenothrin Chlorpyrifos oxon 0.0027990834585323067 9 +Deltamethrin Chlorpyrifos oxon 0.0003357838342305887 3 +Chlorpyrifos oxon Chlorpyrifos oxon 1.0 93 +lambda-Cyhalothrin Chlorpyrifos oxon 0.0004566482978041093 1 +Transfluthrin Chlorpyrifos oxon 0.03657431304347759 12 +cis-Permethrin Chlorpyrifos oxon 0.014957258045055497 5 +trans-Permethrin Chlorpyrifos oxon 0.015854270727641312 5 +cis-Allethrin Chlorpyrifos oxon 0.012934593154034574 9 +trans-Allethrin Chlorpyrifos oxon 0.03225938899987587 8 +cis-Cypermethrin_isomer1 Chlorpyrifos oxon 0.011496384697037084 5 +trans-Cypermethrin_isomer1 Chlorpyrifos oxon 0.004557880718896174 5 +cis-Cypermethrin_isomer2 Chlorpyrifos oxon 0.004089053689267867 4 +trans-Cypermethrin_isomer2 Chlorpyrifos oxon 0.012906242567647698 11 +cis-Cyfluthrin_isomer1 Chlorpyrifos oxon 0.011629610714520995 9 +trans-Cyfluthrin_isomer1 Chlorpyrifos oxon 0.009743807584707484 8 +cis-Cyfluthrin_isomer2 Chlorpyrifos oxon 0.0018028522795599583 3 +trans-Cyfluthrin_Isomer2 Chlorpyrifos oxon 0.003169787452203965 4 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Chlorpyrifos oxon 0.037133687686658895 19 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Chlorpyrifos oxon 0.05589526538908995 23 +Estragole Chlorpyrifos oxon 0.004333579390288365 4 +Benzyl benzoate Chlorpyrifos oxon 0.07526734055001803 5 +Benzyl cinnamate Chlorpyrifos oxon 0.06437236176125198 8 +Benzyl salicylate Chlorpyrifos oxon 0.14227278000514534 4 +Camphor Chlorpyrifos oxon 0.0004039377913455153 1 +Eucalyptol Chlorpyrifos oxon 0.008247101229764383 6 +Coumarin Chlorpyrifos oxon 0.06541442622614758 2 +Limonene Chlorpyrifos oxon 0.003479059660109711 3 +Isomethyl-alpha-ionone Chlorpyrifos oxon 0.0148367694599426 5 +delta-Iraldeine Chlorpyrifos oxon 0.007017578463332564 8 +Safrole Chlorpyrifos oxon 0.029070430108926185 7 +Cashmeran Chlorpyrifos oxon 0.02293794452773258 10 +Celestolide Chlorpyrifos oxon 0.0010871364358418685 2 +Phantolide Chlorpyrifos oxon 0.0037892505691323403 3 +Iprovalicarb isomer 2 Chlorpyrifos oxon 0.01254572558614548 10 +Propham Chlorpyrifos oxon 0.000329847513247497 1 +Propoxur Chlorpyrifos oxon 0.0075404534259823465 2 +Thiobencarb Chlorpyrifos oxon 0.010431870574067487 8 +Isoprocarb Chlorpyrifos oxon 0.004644072106743668 1 +Linuron Chlorpyrifos oxon 0.055048620907352346 30 +Metobromuron Chlorpyrifos oxon 0.017035326005392013 13 +Monolinuron Chlorpyrifos oxon 0.049283177272492276 17 +Pirimicarb Chlorpyrifos oxon 0.0032029926833771704 3 +Benzoximate Chlorpyrifos oxon 0.010651614574046574 5 +Boscalid Chlorpyrifos oxon 0.02420509319982581 16 +Butafenacil Chlorpyrifos oxon 0.0014028898238185345 1 +Myclobutanil Chlorpyrifos oxon 0.23681987237782184 21 +Oxadixyl Chlorpyrifos oxon 0.024327751094230042 15 +Picoxystrobin Chlorpyrifos oxon 0.1154395707974471 6 +Terbumeton Chlorpyrifos oxon 0.006693782390905344 5 +Rotenone Chlorpyrifos oxon 0.007071217122739253 2 +Enilconazole Chlorpyrifos oxon 0.02762920084145792 14 +Acibenzolar-S-methyl Chlorpyrifos oxon 0.007100956019166842 5 +Bupirimate Chlorpyrifos oxon 0.02578655696790902 6 +Buprofezin Chlorpyrifos oxon 0.010673281166499902 6 +Carboxin Chlorpyrifos oxon 0.0007804316819836678 3 +Ethofumesate Chlorpyrifos oxon 0.03008805733732632 10 +Fenamidone Chlorpyrifos oxon 0.008017165415374613 6 +Enzacamene lambda-Cyhalothrin 0.0006780390862420291 1 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol lambda-Cyhalothrin 0.01905890414395151 9 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane lambda-Cyhalothrin 0.001119830000304321 1 +Lindane lambda-Cyhalothrin 0.0011885006451296943 1 +delta-Hexachlorocyclohexane lambda-Cyhalothrin 0.0010786528627195564 1 +epsilon-Hexachlorocyclohexane lambda-Cyhalothrin 0.0013710973922912981 1 +2,4'-Dichlorodiphenyldichloroethane lambda-Cyhalothrin 0.0006839664947076233 1 +cis-Prallethrin lambda-Cyhalothrin 0.000234838316982406 1 +cis-Resmethrin lambda-Cyhalothrin 0.024189360640673858 7 +cis-Tetramethrin lambda-Cyhalothrin 0.003780384292726587 1 +trans-Tetramethrin lambda-Cyhalothrin 0.004308959844709 1 +Bifenthrin lambda-Cyhalothrin 0.0018080621871534247 1 +Fenpropathrin lambda-Cyhalothrin 0.0934730474240549 9 +cis-Phenothrin lambda-Cyhalothrin 0.04742246219179425 3 +trans-Phenothrin lambda-Cyhalothrin 0.031800257479710194 2 +cis-Cyphenothrin lambda-Cyhalothrin 0.19051568860204018 13 +Flucythrinate_isomer1 lambda-Cyhalothrin 0.13340760754117206 25 +Flucythrinate_isomer2 lambda-Cyhalothrin 0.13274612077345915 21 +cis-Fenvalerate lambda-Cyhalothrin 0.08806428597638487 17 +trans-Fenvalerate lambda-Cyhalothrin 0.08593832677163 19 +Deltamethrin lambda-Cyhalothrin 0.313086817070396 18 +Chlorpyrifos oxon lambda-Cyhalothrin 0.0004566482978041093 1 +lambda-Cyhalothrin lambda-Cyhalothrin 1.0 41 +Tefluthrin lambda-Cyhalothrin 0.010727495036416923 6 +Transfluthrin lambda-Cyhalothrin 0.001433023169742603 3 +cis-Permethrin lambda-Cyhalothrin 0.0023757944626587647 3 +trans-Permethrin lambda-Cyhalothrin 0.0019068330152279861 4 +cis-Allethrin lambda-Cyhalothrin 0.00021988895598564555 1 +trans-Allethrin lambda-Cyhalothrin 0.0026324888562874165 1 +cis-Cypermethrin_isomer1 lambda-Cyhalothrin 0.10321880963883408 17 +trans-Cypermethrin_isomer1 lambda-Cyhalothrin 0.0224430172940762 8 +cis-Cypermethrin_isomer2 lambda-Cyhalothrin 0.14774220773952265 17 +trans-Cypermethrin_isomer2 lambda-Cyhalothrin 0.2100465310793288 19 +cis-Cyfluthrin_isomer1 lambda-Cyhalothrin 0.02640287288114007 13 +trans-Cyfluthrin_isomer1 lambda-Cyhalothrin 0.06147440478875652 16 +cis-Cyfluthrin_isomer2 lambda-Cyhalothrin 0.30370605881410573 18 +trans-Cyfluthrin_Isomer2 lambda-Cyhalothrin 0.020044489469728224 16 +Benzyl benzoate lambda-Cyhalothrin 0.0029132334992115214 1 +Benzyl cinnamate lambda-Cyhalothrin 0.0038395227862731626 1 +Benzoximate lambda-Cyhalothrin 0.010623947333627712 2 +Boscalid lambda-Cyhalothrin 0.0010983227355045692 1 +Butafenacil lambda-Cyhalothrin 0.0029481799847099815 1 +Myclobutanil lambda-Cyhalothrin 0.0004914029172050592 1 +Picoxystrobin lambda-Cyhalothrin 0.059353397357156217 8 +Rotenone lambda-Cyhalothrin 0.0205485544517686 8 +Enilconazole lambda-Cyhalothrin 0.0011268249628564931 1 +Bupirimate lambda-Cyhalothrin 0.0002407900761955769 1 +Fenamidone lambda-Cyhalothrin 0.004129170239233964 2 +Triclosan Tefluthrin 0.01868576227399019 2 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Tefluthrin 0.009996365318416476 7 +Octrizole Tefluthrin 0.0019252706264926349 3 +beta-Hexachlorocyclohexane Tefluthrin 0.019451558854560687 3 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Tefluthrin 0.04001350558436775 4 +Lindane Tefluthrin 0.050036253893782516 5 +delta-Hexachlorocyclohexane Tefluthrin 0.03949130187180253 4 +epsilon-Hexachlorocyclohexane Tefluthrin 0.04534968552365445 5 +2,4'-Dichlorodiphenyldichloroethane Tefluthrin 0.0018819838549084514 2 +cis-Prallethrin Tefluthrin 0.0015368278642350036 3 +trans-Prallethrin Tefluthrin 0.08643066111742982 7 +cis-Resmethrin Tefluthrin 0.01021825246601301 10 +cis-Tetramethrin Tefluthrin 0.030500594766440865 5 +trans-Tetramethrin Tefluthrin 0.005097405542985425 3 +Bifenthrin Tefluthrin 0.00019867715319198104 1 +Fenpropathrin Tefluthrin 0.007261692485905319 10 +cis-Cyphenothrin Tefluthrin 0.05057427001524896 11 +Flucythrinate_isomer1 Tefluthrin 0.0241710910044508 7 +Flucythrinate_isomer2 Tefluthrin 0.021682293564811134 8 +cis-Fenvalerate Tefluthrin 0.015430765834368148 8 +trans-Fenvalerate Tefluthrin 0.01272336715555338 8 +Deltamethrin Tefluthrin 0.019019463297187296 10 +lambda-Cyhalothrin Tefluthrin 0.010727495036416923 6 +Tefluthrin Tefluthrin 1.0 26 +Transfluthrin Tefluthrin 0.0015250146498229395 3 +cis-Permethrin Tefluthrin 0.041588792442491654 6 +trans-Permethrin Tefluthrin 0.056161642754271275 7 +cis-Allethrin Tefluthrin 0.0002731785038054466 1 +trans-Allethrin Tefluthrin 0.18198836481137698 8 +cis-Cypermethrin_isomer1 Tefluthrin 0.053123767330243564 9 +trans-Cypermethrin_isomer1 Tefluthrin 0.012251604851816655 6 +cis-Cypermethrin_isomer2 Tefluthrin 0.042331494777083374 10 +trans-Cypermethrin_isomer2 Tefluthrin 0.018451258693572368 9 +cis-Cyfluthrin_isomer1 Tefluthrin 0.011689294939302715 9 +trans-Cyfluthrin_isomer1 Tefluthrin 0.027491336761631947 14 +cis-Cyfluthrin_isomer2 Tefluthrin 0.019241124849666592 8 +trans-Cyfluthrin_Isomer2 Tefluthrin 0.05138087988859834 12 +Thiobencarb Tefluthrin 0.007824477872099158 2 +Metobromuron Tefluthrin 0.0006903341955050081 1 +Benalaxyl Tefluthrin 0.003734436018720288 6 +Benzoximate Tefluthrin 0.0002165030836590117 1 +Boscalid Tefluthrin 0.00022425260060616122 2 +Butafenacil Tefluthrin 0.003248673231597303 1 +Myclobutanil Tefluthrin 0.08304184131521132 4 +Oxadixyl Tefluthrin 0.009256228764140203 2 +Picoxystrobin Tefluthrin 0.1169593139707502 10 +Piperonyl butoxide Tefluthrin 0.005394406091754931 5 +Rotenone Tefluthrin 0.00892206872283739 9 +Enilconazole Tefluthrin 0.0016549075596600327 3 +Bupirimate Tefluthrin 0.026685635926931756 4 +Buprofezin Tefluthrin 0.06369714605750054 8 +Ethofumesate Tefluthrin 0.010162821087072343 4 +Fenamidone Tefluthrin 0.048329475132303006 9 +Perylene Transfluthrin 0.018431113763733808 3 +Phenanthrene Transfluthrin 0.018837077981215172 3 +Anthracene Transfluthrin 0.01871176031725236 3 +Acenaphthene Transfluthrin 0.028718425079773246 3 +Fluoranthene Transfluthrin 0.025581676719200613 3 +Pyrene Transfluthrin 0.02612490271387808 3 +para-Terphenyl Transfluthrin 0.031368416094261026 3 +Benzo[b]naphtho[2,1-d]thiophene Transfluthrin 0.020137692346020197 4 +2,3-Benzofluorene Transfluthrin 0.03440939260097592 3 +Benzofluoranthene Transfluthrin 0.014718560473117825 2 +Benzo(k)fluoranthene Transfluthrin 0.018002716888237114 3 +Indeno[1,2,3-cd]pyrene Transfluthrin 0.017589466398759964 3 +Dibenzanthracene Transfluthrin 0.01678010561985669 3 +Benzophenone Transfluthrin 0.009338571415306751 2 +4-Methylbenzophenone Transfluthrin 0.000933355578042268 2 +1-Methylphenanthrene Transfluthrin 0.04765999796249942 3 +Triclosan Transfluthrin 0.039352490944969946 10 +Drometrizole Transfluthrin 0.008756382643367215 5 +Enzacamene Transfluthrin 0.04937794245441153 10 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Transfluthrin 0.0013073670109344758 4 +1,2,7,9-Tetrachlorodibenzofuran Transfluthrin 0.0007037332415435887 1 +2,2',3,4,5,5',6-Heptachlorobiphenyl Transfluthrin 0.0024112741019910117 1 +2,4,6-Trichlorobiphenyl Transfluthrin 0.0005379609685707929 3 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Transfluthrin 0.000468178872454746 1 +beta-Hexachlorocyclohexane Transfluthrin 0.02152324160337226 9 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Transfluthrin 0.0020730588625634057 6 +Lindane Transfluthrin 0.00238979574041193 6 +delta-Hexachlorocyclohexane Transfluthrin 0.00289795113645829 7 +epsilon-Hexachlorocyclohexane Transfluthrin 0.0019962854779939595 5 +Pentachlorobenzene Transfluthrin 0.012769330657808985 3 +Hexachlorobenzene Transfluthrin 0.0048509542848665065 2 +2,4'-Dichlorodiphenyldichloroethylene Transfluthrin 0.030450027928873028 6 +2,4'-Dichlorodiphenyldichloroethane Transfluthrin 0.0024086499995219033 5 +2,4'-Dichlorodiphenyltrichloroethane Transfluthrin 0.012884373028243133 3 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Transfluthrin 0.0006190041130333815 1 +2,4,4'-Trichlorobiphenyl Transfluthrin 0.0002850580399213345 1 +2,2',4,5,5'-Pentachlorobiphenyl Transfluthrin 0.0011612731172971284 1 +2,2',3,4,4',5'-Hexachlorobiphenyl Transfluthrin 0.0011386881532267864 1 +2,2',4,4',5,5'-Hexachlorobiphenyl Transfluthrin 0.0034393875528529873 5 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Transfluthrin 0.0014869043062233005 1 +2,2',5,5'-Tetrachlorobiphenyl Transfluthrin 0.0010779182776093825 2 +2,3',4,6-Tetrachlorobiphenyl Transfluthrin 0.0004303973461900819 2 +2,3',5',6-Tetrachlorobiphenyl Transfluthrin 0.00037585713422570054 1 +2,2',3,4',5-Pentachlorobiphenyl Transfluthrin 0.0016007921735569735 2 +2,3',4,4',5',6-Hexachlorobiphenyl Transfluthrin 0.0004879252618082492 1 +2,3,3',4,5,6-Hexachlorobiphenyl Transfluthrin 0.0003167665699966116 1 +2,3,3',4',5',6-Hexachlorobiphenyl Transfluthrin 0.0005337690124505558 2 +2,3,3',4',5,6-Hexachlorobiphenyl Transfluthrin 0.000113973513497417 1 +2,3,3',4',5,5',6-Heptachlorobiphenyl Transfluthrin 0.0004763610868651247 1 +cis-Prallethrin Transfluthrin 0.039346964365414246 8 +trans-Prallethrin Transfluthrin 0.07469520884073658 9 +cis-Resmethrin Transfluthrin 0.08931944275356023 20 +trans-Resmethrin Transfluthrin 0.018864203603068702 5 +cis-Tetramethrin Transfluthrin 0.01931456542346493 7 +trans-Tetramethrin Transfluthrin 0.019413538985502413 4 +Bifenthrin Transfluthrin 0.10385651335329095 7 +Fenpropathrin Transfluthrin 0.009681270623150719 12 +cis-Phenothrin Transfluthrin 0.000503295728401392 1 +trans-Phenothrin Transfluthrin 0.0004977225909238628 1 +cis-Cyphenothrin Transfluthrin 0.015603614855893427 9 +Flucythrinate_isomer1 Transfluthrin 0.004943615903291879 7 +Flucythrinate_isomer2 Transfluthrin 0.00362199294403584 4 +cis-Fenvalerate Transfluthrin 0.018285533126350298 11 +trans-Fenvalerate Transfluthrin 0.016392521176237115 10 +Deltamethrin Transfluthrin 0.0036645466954395352 9 +Chlorpyrifos oxon Transfluthrin 0.03657431304347759 12 +lambda-Cyhalothrin Transfluthrin 0.001433023169742603 3 +Tefluthrin Transfluthrin 0.0015250146498229395 3 +Transfluthrin Transfluthrin 1.0 55 +cis-Permethrin Transfluthrin 0.03394340580409532 9 +trans-Permethrin Transfluthrin 0.03807562552386917 10 +cis-Allethrin Transfluthrin 0.006053499979384882 5 +trans-Allethrin Transfluthrin 0.019982618404632533 8 +cis-Cypermethrin_isomer1 Transfluthrin 0.013185905439126686 10 +trans-Cypermethrin_isomer1 Transfluthrin 0.07985961728851523 13 +cis-Cypermethrin_isomer2 Transfluthrin 0.01943503339546452 10 +trans-Cypermethrin_isomer2 Transfluthrin 0.04241180928718443 16 +cis-Cyfluthrin_isomer1 Transfluthrin 0.11410822796892452 11 +trans-Cyfluthrin_isomer1 Transfluthrin 0.16729011059104631 13 +cis-Cyfluthrin_isomer2 Transfluthrin 0.021328391914682606 11 +trans-Cyfluthrin_Isomer2 Transfluthrin 0.01609180399012622 12 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Transfluthrin 0.005331692580455591 3 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Transfluthrin 0.010473476564025088 4 +Estragole Transfluthrin 0.019568910415366937 3 +Benzyl benzoate Transfluthrin 0.002556639285106625 1 +Benzyl cinnamate Transfluthrin 0.012200370493712554 4 +Benzyl salicylate Transfluthrin 0.00023780333158582027 1 +Camphor Transfluthrin 0.00013219397253318155 1 +Eucalyptol Transfluthrin 0.00039800881978734504 1 +Limonene Transfluthrin 0.007171306622310918 2 +Safrole Transfluthrin 0.011627837296948234 3 +Cashmeran Transfluthrin 0.0005880857448402635 2 +Phantolide Transfluthrin 0.00033761044008898713 2 +Iprovalicarb isomer 2 Transfluthrin 0.005300165406078345 5 +Thiobencarb Transfluthrin 0.010193428090700554 2 +Linuron Transfluthrin 0.04630044361999903 9 +Metobromuron Transfluthrin 0.0004206991830030622 2 +Monolinuron Transfluthrin 0.0008079311628893203 1 +Pirimicarb Transfluthrin 0.0004141659971184457 1 +Benalaxyl Transfluthrin 0.012578604487485058 3 +Benzoximate Transfluthrin 0.0322060175440023 6 +Boscalid Transfluthrin 0.11097198524493683 6 +Myclobutanil Transfluthrin 0.021731949154406873 12 +Oxadixyl Transfluthrin 0.11826660204524385 12 +Picoxystrobin Transfluthrin 0.022836706813010806 14 +Piperonyl butoxide Transfluthrin 0.007380588632258457 6 +Terbumeton Transfluthrin 0.00010403680575729749 1 +Rotenone Transfluthrin 0.025481737291677964 16 +Enilconazole Transfluthrin 0.016188150560685354 11 +Bupirimate Transfluthrin 0.008057382363051523 8 +Buprofezin Transfluthrin 0.024630112919304975 14 +Carboxin Transfluthrin 0.00033142364683485083 2 +Ethofumesate Transfluthrin 0.029157306058932218 12 +Fenamidone Transfluthrin 0.00434534268029665 5 +Triclosan cis-Permethrin 0.008639681889357124 6 +Drometrizole cis-Permethrin 0.001100478925201056 1 +Enzacamene cis-Permethrin 0.0002526167519650016 2 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol cis-Permethrin 0.0025584804069626803 2 +1,2,7,9-Tetrachlorodibenzofuran cis-Permethrin 0.0037106140284662898 3 +2,2',3,4,5,5',6-Heptachlorobiphenyl cis-Permethrin 0.0026606417247348408 2 +2,4,6-Trichlorobiphenyl cis-Permethrin 0.0006552491986347985 2 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl cis-Permethrin 0.004826323709637297 2 +beta-Hexachlorocyclohexane cis-Permethrin 0.0030068369114511937 4 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane cis-Permethrin 0.013362860676791289 6 +Lindane cis-Permethrin 0.015980568901767033 7 +delta-Hexachlorocyclohexane cis-Permethrin 0.01689428588670604 8 +epsilon-Hexachlorocyclohexane cis-Permethrin 0.015805886993887415 7 +2,4'-Dichlorodiphenyldichloroethylene cis-Permethrin 0.01610112605493746 6 +2,4'-Dichlorodiphenyldichloroethane cis-Permethrin 9.106590821866517e-05 1 +2,4'-Dichlorodiphenyltrichloroethane cis-Permethrin 0.0029789149816931994 4 +1,2,7,9-Tetrachlorodibenzo-p-dioxin cis-Permethrin 0.016873737479565134 4 +2,4,4'-Trichlorobiphenyl cis-Permethrin 0.000892922800605313 2 +2,2',4,5,5'-Pentachlorobiphenyl cis-Permethrin 0.009324481778226652 1 +2,3',4,4',5-Pentachlorobiphenyl cis-Permethrin 0.0027725494849998554 2 +2,2',3,4,4',5'-Hexachlorobiphenyl cis-Permethrin 0.0001943232454233891 1 +2,2',4,4',5,5'-Hexachlorobiphenyl cis-Permethrin 0.0007810244598898537 2 +2,2',3,4,4',5,5'-Heptachlorobiphenyl cis-Permethrin 0.0018447127680138705 2 +2,2',5,5'-Tetrachlorobiphenyl cis-Permethrin 0.04160498706143725 4 +2,3',4,6-Tetrachlorobiphenyl cis-Permethrin 0.05007966410072825 3 +2,3',5',6-Tetrachlorobiphenyl cis-Permethrin 0.04844290287391145 3 +2,2',3,4',5-Pentachlorobiphenyl cis-Permethrin 0.00997073631221497 2 +2,3,3',4,5-Pentachlorobiphenyl cis-Permethrin 0.019153223008371457 2 +3,3',4,5,5'-Pentachlorobiphenyl cis-Permethrin 0.00248137063936272 1 +2,3,3',4,5,6-Hexachlorobiphenyl cis-Permethrin 0.008921342968978641 3 +2,3,3',4',5,5',6-Heptachlorobiphenyl cis-Permethrin 0.0023032063624700873 2 +cis-Prallethrin cis-Permethrin 0.08156055344323465 10 +trans-Prallethrin cis-Permethrin 0.10884442362930746 12 +cis-Resmethrin cis-Permethrin 0.042409228421963124 4 +trans-Resmethrin cis-Permethrin 0.014078264798861985 11 +cis-Tetramethrin cis-Permethrin 0.12388161337898185 12 +trans-Tetramethrin cis-Permethrin 0.1727833846046423 13 +Bifenthrin cis-Permethrin 0.002235209438517411 1 +Fenpropathrin cis-Permethrin 0.005779361854300417 5 +cis-Phenothrin cis-Permethrin 0.14822284722327347 4 +trans-Phenothrin cis-Permethrin 0.14030880015086383 5 +cis-Cyphenothrin cis-Permethrin 0.0011836017872965587 3 +Flucythrinate_isomer1 cis-Permethrin 0.0024978144458729077 4 +Flucythrinate_isomer2 cis-Permethrin 0.0024712394803702857 4 +cis-Fenvalerate cis-Permethrin 0.04420432859290726 7 +trans-Fenvalerate cis-Permethrin 0.03567103339116201 8 +Deltamethrin cis-Permethrin 0.006287013227479103 5 +Chlorpyrifos oxon cis-Permethrin 0.014957258045055497 5 +lambda-Cyhalothrin cis-Permethrin 0.0023757944626587647 3 +Tefluthrin cis-Permethrin 0.041588792442491654 6 +Transfluthrin cis-Permethrin 0.03394340580409532 9 +cis-Permethrin cis-Permethrin 1.0 35 +trans-Permethrin cis-Permethrin 0.9954614581922383 31 +cis-Allethrin cis-Permethrin 0.16574396736189664 9 +trans-Allethrin cis-Permethrin 0.19594824592037824 14 +cis-Cypermethrin_isomer1 cis-Permethrin 0.0494045259636102 17 +trans-Cypermethrin_isomer1 cis-Permethrin 0.08264101793738429 15 +cis-Cypermethrin_isomer2 cis-Permethrin 0.06058070724621903 19 +trans-Cypermethrin_isomer2 cis-Permethrin 0.050799436148874534 19 +cis-Cyfluthrin_isomer1 cis-Permethrin 0.010948751834426562 5 +trans-Cyfluthrin_isomer1 cis-Permethrin 0.023210184940466352 10 +cis-Cyfluthrin_isomer2 cis-Permethrin 0.0364094799823164 11 +trans-Cyfluthrin_Isomer2 cis-Permethrin 0.06598064349199134 9 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin cis-Permethrin 0.0070109756476131055 5 +Benzyl benzoate cis-Permethrin 0.0004957415075768704 1 +Iprovalicarb isomer 2 cis-Permethrin 0.014591902178663197 4 +Thiobencarb cis-Permethrin 0.008207727649454462 3 +Linuron cis-Permethrin 0.0006017675605650905 3 +Metobromuron cis-Permethrin 0.0003343381387406058 1 +Benalaxyl cis-Permethrin 0.0027916776509177644 3 +Benzoximate cis-Permethrin 0.0018683000753154848 3 +Boscalid cis-Permethrin 0.018343416203481365 4 +Myclobutanil cis-Permethrin 0.002730513894031532 3 +Oxadixyl cis-Permethrin 0.00027812097579079287 2 +Picoxystrobin cis-Permethrin 0.13696911606571807 14 +Rotenone cis-Permethrin 0.009211856868497478 9 +Enilconazole cis-Permethrin 0.0076796774007265615 8 +Acibenzolar-S-methyl cis-Permethrin 0.0006711048949875755 1 +Bupirimate cis-Permethrin 0.021367364800463463 9 +Buprofezin cis-Permethrin 0.00789966362003755 8 +Carboxin cis-Permethrin 0.000355567455702137 1 +Ethofumesate cis-Permethrin 0.025355745529664703 10 +Fenamidone cis-Permethrin 0.0336080987239482 12 +Triclosan trans-Permethrin 0.009746719024092717 7 +Drometrizole trans-Permethrin 0.0009006881358405367 1 +Enzacamene trans-Permethrin 0.00013223591796117636 1 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol trans-Permethrin 0.0034646646447205665 3 +1,2,7,9-Tetrachlorodibenzofuran trans-Permethrin 0.0037663383176998 2 +2,2',3,4,5,5',6-Heptachlorobiphenyl trans-Permethrin 0.002746378638497283 2 +2,4,6-Trichlorobiphenyl trans-Permethrin 0.0004410443416258986 1 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl trans-Permethrin 0.005171795936402559 2 +beta-Hexachlorocyclohexane trans-Permethrin 0.002554628669037896 3 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane trans-Permethrin 0.014099387972510565 7 +Lindane trans-Permethrin 0.016617352565584248 6 +delta-Hexachlorocyclohexane trans-Permethrin 0.017297312039581698 6 +epsilon-Hexachlorocyclohexane trans-Permethrin 0.016493292021678232 7 +2,4'-Dichlorodiphenyldichloroethylene trans-Permethrin 0.016245052299085662 6 +2,4'-Dichlorodiphenyltrichloroethane trans-Permethrin 0.0036596768068566377 3 +1,2,7,9-Tetrachlorodibenzo-p-dioxin trans-Permethrin 0.018635659618236884 4 +2,4,4'-Trichlorobiphenyl trans-Permethrin 0.0005615218411471734 1 +2,2',4,5,5'-Pentachlorobiphenyl trans-Permethrin 0.008998105697185852 1 +2,3',4,4',5-Pentachlorobiphenyl trans-Permethrin 0.002635684500509727 2 +2,2',3,4,4',5'-Hexachlorobiphenyl trans-Permethrin 0.00015904406496371448 1 +2,2',4,4',5,5'-Hexachlorobiphenyl trans-Permethrin 0.0009490675482231752 2 +2,2',3,4,4',5,5'-Heptachlorobiphenyl trans-Permethrin 0.001910754651025184 2 +2,2',5,5'-Tetrachlorobiphenyl trans-Permethrin 0.040281073542247456 4 +2,3',4,6-Tetrachlorobiphenyl trans-Permethrin 0.04851043875218641 3 +2,3',5',6-Tetrachlorobiphenyl trans-Permethrin 0.04680365134770825 3 +2,2',3,4',5-Pentachlorobiphenyl trans-Permethrin 0.009651080113237193 2 +2,3,3',4,5-Pentachlorobiphenyl trans-Permethrin 0.018519704030065212 2 +3,3',4,5,5'-Pentachlorobiphenyl trans-Permethrin 0.002437018401469839 1 +2,3,3',4,5,6-Hexachlorobiphenyl trans-Permethrin 0.008611525482840377 3 +2,3,3',4',5,5',6-Heptachlorobiphenyl trans-Permethrin 0.0023715199521180583 2 +cis-Prallethrin trans-Permethrin 0.0865109104361334 10 +trans-Prallethrin trans-Permethrin 0.1106620836715216 12 +cis-Resmethrin trans-Permethrin 0.05338998044614797 4 +trans-Resmethrin trans-Permethrin 0.016086834166450747 11 +cis-Tetramethrin trans-Permethrin 0.12356067087729417 12 +trans-Tetramethrin trans-Permethrin 0.1810051570088992 13 +Bifenthrin trans-Permethrin 0.006615374367388468 2 +Fenpropathrin trans-Permethrin 0.007924225322756804 6 +cis-Phenothrin trans-Permethrin 0.1471215544838176 7 +trans-Phenothrin trans-Permethrin 0.13947426731818435 8 +cis-Cyphenothrin trans-Permethrin 0.0038903962999635136 5 +Flucythrinate_isomer1 trans-Permethrin 0.0031090595154610362 5 +Flucythrinate_isomer2 trans-Permethrin 0.0030458023149540895 5 +cis-Fenvalerate trans-Permethrin 0.04737590250465796 9 +trans-Fenvalerate trans-Permethrin 0.03812680466622751 11 +Deltamethrin trans-Permethrin 0.007274112225216022 7 +Chlorpyrifos oxon trans-Permethrin 0.015854270727641312 5 +lambda-Cyhalothrin trans-Permethrin 0.0019068330152279861 4 +Tefluthrin trans-Permethrin 0.056161642754271275 7 +Transfluthrin trans-Permethrin 0.03807562552386917 10 +cis-Permethrin trans-Permethrin 0.9954614581922383 31 +trans-Permethrin trans-Permethrin 1.0 39 +cis-Allethrin trans-Permethrin 0.16753712637696985 8 +trans-Allethrin trans-Permethrin 0.20428936032192316 15 +cis-Cypermethrin_isomer1 trans-Permethrin 0.06849281451868047 18 +trans-Cypermethrin_isomer1 trans-Permethrin 0.0888701074549413 15 +cis-Cypermethrin_isomer2 trans-Permethrin 0.07873077102314723 22 +trans-Cypermethrin_isomer2 trans-Permethrin 0.06983656229077853 23 +cis-Cyfluthrin_isomer1 trans-Permethrin 0.012677823475826928 7 +trans-Cyfluthrin_isomer1 trans-Permethrin 0.026884574660060372 14 +cis-Cyfluthrin_isomer2 trans-Permethrin 0.03778010139169549 12 +trans-Cyfluthrin_Isomer2 trans-Permethrin 0.07409325196128927 11 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin trans-Permethrin 0.0073070523245374035 5 +Benzyl benzoate trans-Permethrin 0.0004057401592098752 1 +Iprovalicarb isomer 2 trans-Permethrin 0.016049360905587902 4 +Thiobencarb trans-Permethrin 0.0005050643931102419 2 +Linuron trans-Permethrin 0.00025916682633223063 2 +Metobromuron trans-Permethrin 0.0004141521444118018 1 +Benalaxyl trans-Permethrin 0.0035267421994938856 3 +Benzoximate trans-Permethrin 0.001981534333270139 3 +Boscalid trans-Permethrin 0.021744727966444336 6 +Myclobutanil trans-Permethrin 0.003524004426607532 2 +Oxadixyl trans-Permethrin 0.00017942349902899028 1 +Picoxystrobin trans-Permethrin 0.14854553413550745 14 +Rotenone trans-Permethrin 0.010822664024278287 11 +Enilconazole trans-Permethrin 0.00750364918733405 7 +Acibenzolar-S-methyl trans-Permethrin 0.0005492665084062244 1 +Bupirimate trans-Permethrin 0.020983494743280397 8 +Buprofezin trans-Permethrin 0.008698905151640228 7 +Carboxin trans-Permethrin 0.00029101455875986924 1 +Ethofumesate trans-Permethrin 0.0265397848335148 9 +Fenamidone trans-Permethrin 0.037158313842249 12 +Benzo[b]naphtho[2,1-d]thiophene cis-Allethrin 0.006613273832794501 2 +Indeno[1,2,3-cd]pyrene cis-Allethrin 0.0006875027244596127 1 +Benzophenone cis-Allethrin 0.00015730914419347366 1 +4-Methylbenzophenone cis-Allethrin 5.3710308308118855e-05 1 +2,4,6-Tribromophenol cis-Allethrin 0.0018517432926059398 3 +2,6-Dichloro-4-nitroaniline cis-Allethrin 0.0012846629246096892 3 +Triclosan cis-Allethrin 0.02311927531981805 16 +Drometrizole cis-Allethrin 0.00041350468992789463 1 +Enzacamene cis-Allethrin 0.00048267622735147144 2 +1,2,7,9-Tetrachlorodibenzofuran cis-Allethrin 0.03231250200820369 14 +2,2',3,4,5,5',6-Heptachlorobiphenyl cis-Allethrin 0.010541933632292482 11 +2,4,6-Trichlorobiphenyl cis-Allethrin 0.014643944818285152 9 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl cis-Allethrin 0.005236492846702587 8 +Mirex cis-Allethrin 0.0014395548475809772 3 +beta-Hexachlorocyclohexane cis-Allethrin 0.0052216477204468145 3 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane cis-Allethrin 0.045236617303834 9 +Lindane cis-Allethrin 0.052464237580148294 8 +delta-Hexachlorocyclohexane cis-Allethrin 0.04583431932707315 10 +epsilon-Hexachlorocyclohexane cis-Allethrin 0.04933389088210487 10 +Pentachlorobenzene cis-Allethrin 0.00601974575241569 4 +Hexachlorobenzene cis-Allethrin 0.04072531757872615 10 +2,4'-Dichlorodiphenyldichloroethylene cis-Allethrin 0.014318785831794864 10 +2,4'-Dichlorodiphenyldichloroethane cis-Allethrin 0.004087926063099374 7 +2,4'-Dichlorodiphenyltrichloroethane cis-Allethrin 0.008566836909536572 8 +1,2,7,9-Tetrachlorodibenzo-p-dioxin cis-Allethrin 0.03309082812571389 9 +2,4,4'-Trichlorobiphenyl cis-Allethrin 0.01697642154404204 7 +2,2',4,5,5'-Pentachlorobiphenyl cis-Allethrin 0.021527612056832138 15 +2,3',4,4',5-Pentachlorobiphenyl cis-Allethrin 0.010094511258488016 10 +2,2',3,4,4',5'-Hexachlorobiphenyl cis-Allethrin 0.00675703669831969 7 +2,2',4,4',5,5'-Hexachlorobiphenyl cis-Allethrin 0.02254703150653595 17 +2,2',3,4,4',5,5'-Heptachlorobiphenyl cis-Allethrin 0.009336236988763902 11 +2,2',5,5'-Tetrachlorobiphenyl cis-Allethrin 0.04324432572790199 16 +2,3',4,6-Tetrachlorobiphenyl cis-Allethrin 0.050500587366503376 15 +2,3',5',6-Tetrachlorobiphenyl cis-Allethrin 0.045366902099611146 10 +2,2',3,4',5-Pentachlorobiphenyl cis-Allethrin 0.01771433872314348 18 +2,3,3',4,5-Pentachlorobiphenyl cis-Allethrin 0.012819459673217683 9 +3,3',4,5,5'-Pentachlorobiphenyl cis-Allethrin 0.010901621980501212 10 +2,3',4,4',5',6-Hexachlorobiphenyl cis-Allethrin 0.006661730223420549 9 +2,3,3',4,5,6-Hexachlorobiphenyl cis-Allethrin 0.007504811343178871 13 +2,3,3',4',5',6-Hexachlorobiphenyl cis-Allethrin 0.00792230481479735 11 +2,3,3',4',5,6-Hexachlorobiphenyl cis-Allethrin 0.0061949325248371965 6 +2,3,3',4',5,5',6-Heptachlorobiphenyl cis-Allethrin 0.010332904307179192 9 +cis-Prallethrin cis-Allethrin 0.12135892894859673 21 +trans-Prallethrin cis-Allethrin 0.2025012402937715 21 +trans-Resmethrin cis-Allethrin 0.24140260808906705 14 +cis-Tetramethrin cis-Allethrin 0.11909612478348428 9 +trans-Tetramethrin cis-Allethrin 0.2107016598057366 9 +Bifenthrin cis-Allethrin 0.10008276014671907 10 +Fenpropathrin cis-Allethrin 0.0001888183864046352 1 +cis-Phenothrin cis-Allethrin 0.4678555263034192 21 +trans-Phenothrin cis-Allethrin 0.4265180720131148 22 +cis-Fenvalerate cis-Allethrin 0.05770880467398058 1 +trans-Fenvalerate cis-Allethrin 0.03552079185797842 1 +Deltamethrin cis-Allethrin 0.0029783434185423284 2 +Chlorpyrifos oxon cis-Allethrin 0.012934593154034574 9 +lambda-Cyhalothrin cis-Allethrin 0.00021988895598564555 1 +Tefluthrin cis-Allethrin 0.0002731785038054466 1 +Transfluthrin cis-Allethrin 0.006053499979384882 5 +cis-Permethrin cis-Allethrin 0.16574396736189664 9 +trans-Permethrin cis-Allethrin 0.16753712637696985 8 +cis-Allethrin cis-Allethrin 1.0 47 +trans-Allethrin cis-Allethrin 0.14498028508724461 19 +cis-Cypermethrin_isomer1 cis-Allethrin 0.07661652234629969 10 +trans-Cypermethrin_isomer1 cis-Allethrin 0.010534435227141897 5 +cis-Cypermethrin_isomer2 cis-Allethrin 0.08256802458839416 9 +trans-Cypermethrin_isomer2 cis-Allethrin 0.12734906922107375 10 +cis-Cyfluthrin_isomer1 cis-Allethrin 0.034049130018089895 7 +trans-Cyfluthrin_isomer1 cis-Allethrin 0.027298101463198686 6 +cis-Cyfluthrin_isomer2 cis-Allethrin 0.01076493881509002 5 +trans-Cyfluthrin_Isomer2 cis-Allethrin 0.013066068596151758 2 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin cis-Allethrin 0.018561494202323243 10 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin cis-Allethrin 0.002752012711103064 7 +Estragole cis-Allethrin 0.0006807641208460909 1 +Benzyl benzoate cis-Allethrin 0.006297385548384457 2 +Benzyl cinnamate cis-Allethrin 0.00937626525776722 2 +Camphor cis-Allethrin 0.0006217448948139103 1 +Eucalyptol cis-Allethrin 0.0030967967172327625 1 +Isomethyl-alpha-ionone cis-Allethrin 0.00011059035300419629 1 +delta-Iraldeine cis-Allethrin 9.76740420999194e-05 1 +Safrole cis-Allethrin 8.554087546627002e-05 1 +Cashmeran cis-Allethrin 0.0009156798216768292 2 +Celestolide cis-Allethrin 0.0001539926643030452 1 +Phantolide cis-Allethrin 0.0001898849143950083 1 +Iprovalicarb isomer 2 cis-Allethrin 0.14281003679339788 11 +Thiobencarb cis-Allethrin 0.012744664974151634 3 +Linuron cis-Allethrin 0.05573590182859908 20 +Metobromuron cis-Allethrin 0.003919258939211482 8 +Monolinuron cis-Allethrin 0.0004953177734291933 1 +Benalaxyl cis-Allethrin 0.0009212666154839001 3 +Benzoximate cis-Allethrin 0.06522505921409599 13 +Boscalid cis-Allethrin 0.020707549264291976 8 +Oxadixyl cis-Allethrin 0.0003231473142421498 1 +Picoxystrobin cis-Allethrin 0.055113905687730745 9 +Terbumeton cis-Allethrin 9.959065528681057e-05 1 +Rotenone cis-Allethrin 0.0033361341861438375 4 +Enilconazole cis-Allethrin 0.008691571657334324 9 +Bupirimate cis-Allethrin 0.0008544447876733209 1 +Buprofezin cis-Allethrin 0.0006903539890942449 3 +Carboxin cis-Allethrin 0.010579586904047653 1 +Ethofumesate cis-Allethrin 0.015675867922882645 14 +Fenamidone cis-Allethrin 0.029034992247889045 6 +Phenanthrene trans-Allethrin 0.00022699883064574756 1 +Acenaphthene trans-Allethrin 9.864116951525121e-05 1 +2,4,6-Tribromophenol trans-Allethrin 0.0010749512368904385 2 +2,6-Dichloro-4-nitroaniline trans-Allethrin 0.0032895192632849475 4 +1-Methylphenanthrene trans-Allethrin 0.00047940964671800524 1 +Triclosan trans-Allethrin 0.012244440069829188 12 +Drometrizole trans-Allethrin 0.010598083206049025 4 +Enzacamene trans-Allethrin 0.000216313214990063 2 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol trans-Allethrin 0.007780749073308483 2 +Octrizole trans-Allethrin 0.00011999388891835105 1 +1,2,7,9-Tetrachlorodibenzofuran trans-Allethrin 0.019760976593406896 7 +2,2',3,4,5,5',6-Heptachlorobiphenyl trans-Allethrin 0.005792177591252715 7 +2,4,6-Trichlorobiphenyl trans-Allethrin 0.0022170475323126664 6 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl trans-Allethrin 0.000547962427270349 1 +Mirex trans-Allethrin 0.00151417606655783 1 +beta-Hexachlorocyclohexane trans-Allethrin 0.007672786445722313 9 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane trans-Allethrin 0.01989902467869259 9 +Lindane trans-Allethrin 0.022488695844132996 10 +delta-Hexachlorocyclohexane trans-Allethrin 0.021437034100228073 9 +epsilon-Hexachlorocyclohexane trans-Allethrin 0.02112440539362551 12 +Pentachlorobenzene trans-Allethrin 0.0011193064023982656 1 +Hexachlorobenzene trans-Allethrin 0.002135771711138655 3 +2,4'-Dichlorodiphenyldichloroethylene trans-Allethrin 0.011444069620016692 10 +2,4'-Dichlorodiphenyldichloroethane trans-Allethrin 0.005691901032074944 6 +2,4'-Dichlorodiphenyltrichloroethane trans-Allethrin 0.0011815293522303963 2 +1,2,7,9-Tetrachlorodibenzo-p-dioxin trans-Allethrin 0.030862513244955782 6 +2,4,4'-Trichlorobiphenyl trans-Allethrin 0.0022544170686873122 5 +2,2',4,5,5'-Pentachlorobiphenyl trans-Allethrin 0.028732790211173406 10 +2,3',4,4',5-Pentachlorobiphenyl trans-Allethrin 0.027395449925042427 7 +2,2',3,4,4',5'-Hexachlorobiphenyl trans-Allethrin 0.016901003779223354 5 +2,2',4,4',5,5'-Hexachlorobiphenyl trans-Allethrin 0.004544341027710966 7 +2,2',3,4,4',5,5'-Heptachlorobiphenyl trans-Allethrin 0.004758621353001777 6 +2,2',5,5'-Tetrachlorobiphenyl trans-Allethrin 0.014609797773140152 10 +2,3',4,6-Tetrachlorobiphenyl trans-Allethrin 0.010358161317682418 9 +2,3',5',6-Tetrachlorobiphenyl trans-Allethrin 0.0074035261027885265 7 +2,2',3,4',5-Pentachlorobiphenyl trans-Allethrin 0.030481054423627748 11 +2,3,3',4,5-Pentachlorobiphenyl trans-Allethrin 0.03419780669290696 8 +3,3',4,5,5'-Pentachlorobiphenyl trans-Allethrin 0.028728451681595036 7 +2,3',4,4',5',6-Hexachlorobiphenyl trans-Allethrin 0.012090261567195221 5 +2,3,3',4,5,6-Hexachlorobiphenyl trans-Allethrin 0.012564189843715143 8 +2,3,3',4',5',6-Hexachlorobiphenyl trans-Allethrin 0.02038886059018932 7 +2,3,3',4',5,6-Hexachlorobiphenyl trans-Allethrin 0.01664706213943831 4 +2,3,3',4',5,5',6-Heptachlorobiphenyl trans-Allethrin 0.005134382802425483 6 +cis-Prallethrin trans-Allethrin 0.05327675473759327 19 +trans-Prallethrin trans-Allethrin 0.3591598407089733 24 +cis-Resmethrin trans-Allethrin 5.7118696459397096e-05 1 +trans-Resmethrin trans-Allethrin 0.006606834139780123 4 +cis-Tetramethrin trans-Allethrin 0.06277490612259704 8 +trans-Tetramethrin trans-Allethrin 0.11060694114170153 7 +Bifenthrin trans-Allethrin 0.00852424272812267 4 +Fenpropathrin trans-Allethrin 0.016252782284300833 3 +cis-Phenothrin trans-Allethrin 0.03564076896650735 14 +trans-Phenothrin trans-Allethrin 0.03485760556106404 15 +cis-Cyphenothrin trans-Allethrin 0.005593487016106271 2 +cis-Fenvalerate trans-Allethrin 0.06803415359156818 7 +trans-Fenvalerate trans-Allethrin 0.039276629248889375 7 +Deltamethrin trans-Allethrin 0.019362675459160216 8 +Chlorpyrifos oxon trans-Allethrin 0.03225938899987587 8 +lambda-Cyhalothrin trans-Allethrin 0.0026324888562874165 1 +Tefluthrin trans-Allethrin 0.18198836481137698 8 +Transfluthrin trans-Allethrin 0.019982618404632533 8 +cis-Permethrin trans-Allethrin 0.19594824592037824 14 +trans-Permethrin trans-Allethrin 0.20428936032192316 15 +cis-Allethrin trans-Allethrin 0.14498028508724461 19 +trans-Allethrin trans-Allethrin 1.0 45 +cis-Cypermethrin_isomer1 trans-Allethrin 0.04425819055197043 12 +trans-Cypermethrin_isomer1 trans-Allethrin 0.12437859786457499 14 +cis-Cypermethrin_isomer2 trans-Allethrin 0.06060840130268189 15 +trans-Cypermethrin_isomer2 trans-Allethrin 0.04570719594017328 17 +cis-Cyfluthrin_isomer1 trans-Allethrin 0.050451824821608426 10 +trans-Cyfluthrin_isomer1 trans-Allethrin 0.0410698099052894 12 +cis-Cyfluthrin_isomer2 trans-Allethrin 0.04731224442380367 9 +trans-Cyfluthrin_Isomer2 trans-Allethrin 0.11355789834276933 9 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin trans-Allethrin 0.011788374129214742 8 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin trans-Allethrin 0.0029979805754820573 4 +Estragole trans-Allethrin 0.0005174405249266227 2 +Benzyl benzoate trans-Allethrin 0.0012340671392359337 2 +Benzyl cinnamate trans-Allethrin 0.005738654656113874 4 +Benzyl salicylate trans-Allethrin 0.0005813905513334882 1 +Camphor trans-Allethrin 9.378579172497095e-05 1 +Eucalyptol trans-Allethrin 0.00025064060278982587 1 +delta-Iraldeine trans-Allethrin 0.00016800259069440351 1 +Cashmeran trans-Allethrin 7.127462711615528e-05 1 +Celestolide trans-Allethrin 0.00021624363647179383 1 +Phantolide trans-Allethrin 0.00041341509712202606 2 +Iprovalicarb isomer 2 trans-Allethrin 0.04030579619937723 10 +Thiobencarb trans-Allethrin 0.002714555459674388 4 +Linuron trans-Allethrin 0.07990049449695555 12 +Metobromuron trans-Allethrin 0.004772695470138595 7 +Monolinuron trans-Allethrin 0.00011236985236929313 1 +Benalaxyl trans-Allethrin 0.007669392914252736 5 +Benzoximate trans-Allethrin 0.003911574680003258 9 +Boscalid trans-Allethrin 0.009001792969589981 5 +Myclobutanil trans-Allethrin 0.005368216565917811 8 +Oxadixyl trans-Allethrin 0.004325461853145841 5 +Picoxystrobin trans-Allethrin 0.3673662688752796 15 +Piperonyl butoxide trans-Allethrin 0.000659750488995098 1 +Rotenone trans-Allethrin 0.003922965704748034 4 +Enilconazole trans-Allethrin 0.005523121471858215 12 +Acibenzolar-S-methyl trans-Allethrin 7.283420804948281e-05 1 +Bupirimate trans-Allethrin 0.013129974118259877 13 +Buprofezin trans-Allethrin 0.12126135725540077 12 +Carboxin trans-Allethrin 0.008474075327663514 3 +Ethofumesate trans-Allethrin 0.01652021189677433 17 +Fenamidone trans-Allethrin 0.08565057856307288 16 +Fluoranthene cis-Cypermethrin_isomer1 0.001545091582173716 1 +Pyrene cis-Cypermethrin_isomer1 0.001229024364338331 1 +Benzo[b]naphtho[2,1-d]thiophene cis-Cypermethrin_isomer1 0.009737470266352887 1 +Triclosan cis-Cypermethrin_isomer1 0.014286808937016341 9 +Drometrizole cis-Cypermethrin_isomer1 0.006031783016351417 3 +Enzacamene cis-Cypermethrin_isomer1 0.0017738125471512358 3 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol cis-Cypermethrin_isomer1 0.00879351166374882 4 +1,2,7,9-Tetrachlorodibenzofuran cis-Cypermethrin_isomer1 0.009550979742081526 6 +2,2',3,4,5,5',6-Heptachlorobiphenyl cis-Cypermethrin_isomer1 0.001253892200817907 3 +2,4,6-Trichlorobiphenyl cis-Cypermethrin_isomer1 0.00043305974995434647 1 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl cis-Cypermethrin_isomer1 0.0020072613930341857 2 +beta-Hexachlorocyclohexane cis-Cypermethrin_isomer1 0.0019774018577870876 5 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane cis-Cypermethrin_isomer1 0.010077443949034003 7 +Lindane cis-Cypermethrin_isomer1 0.011936480472299999 6 +delta-Hexachlorocyclohexane cis-Cypermethrin_isomer1 0.010511332503620676 8 +epsilon-Hexachlorocyclohexane cis-Cypermethrin_isomer1 0.011028402632533218 8 +2,4'-Dichlorodiphenyldichloroethylene cis-Cypermethrin_isomer1 0.003653886279145451 5 +2,4'-Dichlorodiphenyldichloroethane cis-Cypermethrin_isomer1 0.0005304221597924453 3 +2,4'-Dichlorodiphenyltrichloroethane cis-Cypermethrin_isomer1 0.028788029315723614 4 +1,2,7,9-Tetrachlorodibenzo-p-dioxin cis-Cypermethrin_isomer1 0.009651797369672532 4 +2,4,4'-Trichlorobiphenyl cis-Cypermethrin_isomer1 0.00036212157793424286 1 +2,2',4,5,5'-Pentachlorobiphenyl cis-Cypermethrin_isomer1 0.0005261790197372163 2 +2,3',4,4',5-Pentachlorobiphenyl cis-Cypermethrin_isomer1 0.0005148460156805492 1 +2,2',3,4,4',5'-Hexachlorobiphenyl cis-Cypermethrin_isomer1 0.0013011547432173216 2 +2,2',4,4',5,5'-Hexachlorobiphenyl cis-Cypermethrin_isomer1 0.003083710444638721 6 +2,2',3,4,4',5,5'-Heptachlorobiphenyl cis-Cypermethrin_isomer1 0.0008847822750449954 3 +2,2',5,5'-Tetrachlorobiphenyl cis-Cypermethrin_isomer1 0.0009772844983703516 2 +2,3',4,6-Tetrachlorobiphenyl cis-Cypermethrin_isomer1 0.0011733633862205809 2 +2,3',5',6-Tetrachlorobiphenyl cis-Cypermethrin_isomer1 0.0011338683524547252 2 +2,2',3,4',5-Pentachlorobiphenyl cis-Cypermethrin_isomer1 0.0005581699209454029 3 +2,3,3',4,5-Pentachlorobiphenyl cis-Cypermethrin_isomer1 0.0006290372377731798 2 +3,3',4,5,5'-Pentachlorobiphenyl cis-Cypermethrin_isomer1 0.0005206458457239488 1 +2,3',4,4',5',6-Hexachlorobiphenyl cis-Cypermethrin_isomer1 0.0015756174177670623 2 +2,3,3',4,5,6-Hexachlorobiphenyl cis-Cypermethrin_isomer1 0.0021117536277365 4 +2,3,3',4',5',6-Hexachlorobiphenyl cis-Cypermethrin_isomer1 0.001813452720119308 3 +2,3,3',4',5,6-Hexachlorobiphenyl cis-Cypermethrin_isomer1 0.001288259196733961 2 +2,3,3',4',5,5',6-Heptachlorobiphenyl cis-Cypermethrin_isomer1 0.0002780669575866748 1 +cis-Prallethrin cis-Cypermethrin_isomer1 0.04698032223396041 8 +trans-Prallethrin cis-Cypermethrin_isomer1 0.041834751404026344 12 +cis-Resmethrin cis-Cypermethrin_isomer1 0.0023211547471781277 5 +trans-Resmethrin cis-Cypermethrin_isomer1 0.0536177315679022 10 +cis-Tetramethrin cis-Cypermethrin_isomer1 0.053484261802202004 11 +trans-Tetramethrin cis-Cypermethrin_isomer1 0.08051482572339703 12 +Bifenthrin cis-Cypermethrin_isomer1 0.011827853349302808 5 +Fenpropathrin cis-Cypermethrin_isomer1 0.03855576119681106 6 +cis-Phenothrin cis-Cypermethrin_isomer1 0.012943493049442287 9 +trans-Phenothrin cis-Cypermethrin_isomer1 0.010476920753788097 6 +cis-Cyphenothrin cis-Cypermethrin_isomer1 0.072431325067126 7 +Flucythrinate_isomer1 cis-Cypermethrin_isomer1 0.042597643409970916 6 +Flucythrinate_isomer2 cis-Cypermethrin_isomer1 0.043625960559729594 7 +cis-Fenvalerate cis-Cypermethrin_isomer1 0.030707128086817848 17 +trans-Fenvalerate cis-Cypermethrin_isomer1 0.0352671077034366 21 +Deltamethrin cis-Cypermethrin_isomer1 0.012856939798412358 19 +Chlorpyrifos oxon cis-Cypermethrin_isomer1 0.011496384697037084 5 +lambda-Cyhalothrin cis-Cypermethrin_isomer1 0.10321880963883408 17 +Tefluthrin cis-Cypermethrin_isomer1 0.053123767330243564 9 +Transfluthrin cis-Cypermethrin_isomer1 0.013185905439126686 10 +cis-Permethrin cis-Cypermethrin_isomer1 0.0494045259636102 17 +trans-Permethrin cis-Cypermethrin_isomer1 0.06849281451868047 18 +cis-Allethrin cis-Cypermethrin_isomer1 0.07661652234629969 10 +trans-Allethrin cis-Cypermethrin_isomer1 0.04425819055197043 12 +cis-Cypermethrin_isomer1 cis-Cypermethrin_isomer1 1.0 80 +trans-Cypermethrin_isomer1 cis-Cypermethrin_isomer1 0.08155175095616216 28 +cis-Cypermethrin_isomer2 cis-Cypermethrin_isomer1 0.842751104445194 47 +trans-Cypermethrin_isomer2 cis-Cypermethrin_isomer1 0.7027534026537225 57 +cis-Cyfluthrin_isomer1 cis-Cypermethrin_isomer1 0.057643008900523804 19 +trans-Cyfluthrin_isomer1 cis-Cypermethrin_isomer1 0.09656857621866136 32 +cis-Cyfluthrin_isomer2 cis-Cypermethrin_isomer1 0.028151185399461254 23 +trans-Cyfluthrin_Isomer2 cis-Cypermethrin_isomer1 0.04038332281460292 29 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin cis-Cypermethrin_isomer1 0.005227607498634747 9 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin cis-Cypermethrin_isomer1 0.00045891853050100646 4 +Benzyl benzoate cis-Cypermethrin_isomer1 0.000518143342820456 2 +Benzyl cinnamate cis-Cypermethrin_isomer1 0.002745608247623484 3 +Benzyl salicylate cis-Cypermethrin_isomer1 0.00011205350157213489 1 +Camphor cis-Cypermethrin_isomer1 7.002069019157023e-05 1 +Eucalyptol cis-Cypermethrin_isomer1 0.0006633666405394738 1 +Coumarin cis-Cypermethrin_isomer1 0.00011270297032798115 1 +delta-Iraldeine cis-Cypermethrin_isomer1 0.00010376951205395805 1 +Safrole cis-Cypermethrin_isomer1 0.0005671621783351787 1 +Cashmeran cis-Cypermethrin_isomer1 7.212906128136444e-05 1 +Iprovalicarb isomer 2 cis-Cypermethrin_isomer1 0.025449611860813792 3 +Propham cis-Cypermethrin_isomer1 0.0002594891510932822 1 +Thiobencarb cis-Cypermethrin_isomer1 0.009413177483846964 1 +Linuron cis-Cypermethrin_isomer1 0.0014547898623853096 4 +Metobromuron cis-Cypermethrin_isomer1 0.0007363948094985867 3 +Monolinuron cis-Cypermethrin_isomer1 0.0025399081072247794 3 +Pirimicarb cis-Cypermethrin_isomer1 0.00011326367457524984 1 +Benalaxyl cis-Cypermethrin_isomer1 0.0028418607496978753 4 +Benzoximate cis-Cypermethrin_isomer1 0.0016673811545776832 6 +Boscalid cis-Cypermethrin_isomer1 0.0034198429411842557 4 +Myclobutanil cis-Cypermethrin_isomer1 0.004208390810725811 5 +Oxadixyl cis-Cypermethrin_isomer1 0.003459820053095627 7 +Picoxystrobin cis-Cypermethrin_isomer1 0.06898198581034906 20 +Piperonyl butoxide cis-Cypermethrin_isomer1 0.0008172579088781533 1 +Rotenone cis-Cypermethrin_isomer1 0.020117244233448423 11 +Enilconazole cis-Cypermethrin_isomer1 0.0019194206611253598 5 +Acibenzolar-S-methyl cis-Cypermethrin_isomer1 0.0001365234518928281 1 +Bupirimate cis-Cypermethrin_isomer1 0.005075903567438036 5 +Buprofezin cis-Cypermethrin_isomer1 0.056859377896756935 9 +Carboxin cis-Cypermethrin_isomer1 8.987329544749785e-05 1 +Ethofumesate cis-Cypermethrin_isomer1 0.013583544672975737 9 +Fenamidone cis-Cypermethrin_isomer1 0.10145493598365102 13 +Phenanthrene trans-Cypermethrin_isomer1 0.0008681319473641794 1 +Anthracene trans-Cypermethrin_isomer1 0.0010549407307567284 1 +Fluoranthene trans-Cypermethrin_isomer1 0.0007607692378087123 1 +Pyrene trans-Cypermethrin_isomer1 0.0007991661404638861 1 +Benzo[b]naphtho[2,1-d]thiophene trans-Cypermethrin_isomer1 0.001931072187736854 1 +2,4,6-Tribromophenol trans-Cypermethrin_isomer1 0.0016225950688379372 1 +Triclosan trans-Cypermethrin_isomer1 0.00204537562868541 3 +Enzacamene trans-Cypermethrin_isomer1 0.004840257320542227 5 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol trans-Cypermethrin_isomer1 0.0002016845639238798 1 +1,2,7,9-Tetrachlorodibenzofuran trans-Cypermethrin_isomer1 0.004512313760857548 4 +2,2',3,4,5,5',6-Heptachlorobiphenyl trans-Cypermethrin_isomer1 0.003985196754837752 5 +2,4,6-Trichlorobiphenyl trans-Cypermethrin_isomer1 0.0001399749221443205 1 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl trans-Cypermethrin_isomer1 0.00014487849280589676 1 +beta-Hexachlorocyclohexane trans-Cypermethrin_isomer1 0.005678987902740648 6 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane trans-Cypermethrin_isomer1 0.005002349269585771 4 +Lindane trans-Cypermethrin_isomer1 0.005369414668354978 4 +delta-Hexachlorocyclohexane trans-Cypermethrin_isomer1 0.005674932928447298 4 +epsilon-Hexachlorocyclohexane trans-Cypermethrin_isomer1 0.00505926389224862 4 +Pentachlorobenzene trans-Cypermethrin_isomer1 0.002527554069235028 1 +Hexachlorobenzene trans-Cypermethrin_isomer1 0.002549745378345973 1 +2,4'-Dichlorodiphenyldichloroethylene trans-Cypermethrin_isomer1 0.0056932471577688035 7 +2,4'-Dichlorodiphenyldichloroethane trans-Cypermethrin_isomer1 0.004618193485620381 3 +2,4'-Dichlorodiphenyltrichloroethane trans-Cypermethrin_isomer1 0.002472623549685157 6 +1,2,7,9-Tetrachlorodibenzo-p-dioxin trans-Cypermethrin_isomer1 0.010734308539917258 4 +2,2',4,5,5'-Pentachlorobiphenyl trans-Cypermethrin_isomer1 0.005593518278442396 5 +2,3',4,4',5-Pentachlorobiphenyl trans-Cypermethrin_isomer1 0.0057903259093600055 4 +2,2',3,4,4',5'-Hexachlorobiphenyl trans-Cypermethrin_isomer1 0.001747965204443268 3 +2,2',4,4',5,5'-Hexachlorobiphenyl trans-Cypermethrin_isomer1 0.0070783174622781895 2 +2,2',3,4,4',5,5'-Heptachlorobiphenyl trans-Cypermethrin_isomer1 0.0034514891132074476 5 +2,2',5,5'-Tetrachlorobiphenyl trans-Cypermethrin_isomer1 0.002601887146768074 5 +2,3',4,6-Tetrachlorobiphenyl trans-Cypermethrin_isomer1 0.0031834682531052694 5 +2,3',5',6-Tetrachlorobiphenyl trans-Cypermethrin_isomer1 0.0014012176095961725 3 +2,2',3,4',5-Pentachlorobiphenyl trans-Cypermethrin_isomer1 0.0051295530498793734 5 +2,3,3',4,5-Pentachlorobiphenyl trans-Cypermethrin_isomer1 0.0057557300459130985 4 +3,3',4,5,5'-Pentachlorobiphenyl trans-Cypermethrin_isomer1 0.00646003444698469 4 +2,3',4,4',5',6-Hexachlorobiphenyl trans-Cypermethrin_isomer1 0.0023634449675131795 4 +2,3,3',4,5,6-Hexachlorobiphenyl trans-Cypermethrin_isomer1 0.0029957631222392637 5 +2,3,3',4',5',6-Hexachlorobiphenyl trans-Cypermethrin_isomer1 0.002639526001029236 4 +2,3,3',4',5,6-Hexachlorobiphenyl trans-Cypermethrin_isomer1 0.00253807053502134 3 +2,3,3',4',5,5',6-Heptachlorobiphenyl trans-Cypermethrin_isomer1 0.003814338413078803 5 +cis-Prallethrin trans-Cypermethrin_isomer1 0.023193120799134045 7 +trans-Prallethrin trans-Cypermethrin_isomer1 0.09492850973517843 10 +cis-Resmethrin trans-Cypermethrin_isomer1 0.0125184598981917 8 +trans-Resmethrin trans-Cypermethrin_isomer1 0.009833349142422258 13 +cis-Tetramethrin trans-Cypermethrin_isomer1 0.028236162408538004 11 +trans-Tetramethrin trans-Cypermethrin_isomer1 0.03247480402860132 9 +Bifenthrin trans-Cypermethrin_isomer1 0.003945373214593278 1 +Fenpropathrin trans-Cypermethrin_isomer1 0.005371261172099089 7 +cis-Phenothrin trans-Cypermethrin_isomer1 0.010813350900451674 7 +trans-Phenothrin trans-Cypermethrin_isomer1 0.009694167941719919 7 +cis-Cyphenothrin trans-Cypermethrin_isomer1 0.014090406120065952 8 +Flucythrinate_isomer1 trans-Cypermethrin_isomer1 0.008220027088598324 12 +Flucythrinate_isomer2 trans-Cypermethrin_isomer1 0.00601565159617741 7 +cis-Fenvalerate trans-Cypermethrin_isomer1 0.07003616609269755 19 +trans-Fenvalerate trans-Cypermethrin_isomer1 0.057771694899970465 22 +Deltamethrin trans-Cypermethrin_isomer1 0.0171900866221837 16 +Chlorpyrifos oxon trans-Cypermethrin_isomer1 0.004557880718896174 5 +lambda-Cyhalothrin trans-Cypermethrin_isomer1 0.0224430172940762 8 +Tefluthrin trans-Cypermethrin_isomer1 0.012251604851816655 6 +Transfluthrin trans-Cypermethrin_isomer1 0.07985961728851523 13 +cis-Permethrin trans-Cypermethrin_isomer1 0.08264101793738429 15 +trans-Permethrin trans-Cypermethrin_isomer1 0.0888701074549413 15 +cis-Allethrin trans-Cypermethrin_isomer1 0.010534435227141897 5 +trans-Allethrin trans-Cypermethrin_isomer1 0.12437859786457499 14 +cis-Cypermethrin_isomer1 trans-Cypermethrin_isomer1 0.08155175095616216 28 +trans-Cypermethrin_isomer1 trans-Cypermethrin_isomer1 1.0 72 +cis-Cypermethrin_isomer2 trans-Cypermethrin_isomer1 0.09283885915613452 29 +trans-Cypermethrin_isomer2 trans-Cypermethrin_isomer1 0.1058593102375058 36 +cis-Cyfluthrin_isomer1 trans-Cypermethrin_isomer1 0.07173890112586317 24 +trans-Cyfluthrin_isomer1 trans-Cypermethrin_isomer1 0.09174146313633634 24 +cis-Cyfluthrin_isomer2 trans-Cypermethrin_isomer1 0.013573335489337424 17 +trans-Cyfluthrin_Isomer2 trans-Cypermethrin_isomer1 0.052177680214801424 26 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin trans-Cypermethrin_isomer1 0.007639917052666798 7 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin trans-Cypermethrin_isomer1 0.0002767954146543584 3 +Benzyl benzoate trans-Cypermethrin_isomer1 0.00035152835469237425 1 +Benzyl cinnamate trans-Cypermethrin_isomer1 0.0024796719894555745 3 +Benzyl salicylate trans-Cypermethrin_isomer1 0.017395896556888474 2 +Camphor trans-Cypermethrin_isomer1 6.608724313260092e-05 1 +Eucalyptol trans-Cypermethrin_isomer1 0.0005210741560658802 1 +Safrole trans-Cypermethrin_isomer1 0.0003338761202953414 1 +Cashmeran trans-Cypermethrin_isomer1 0.00020656946113125472 2 +Iprovalicarb isomer 2 trans-Cypermethrin_isomer1 0.025773009657148845 7 +Thiobencarb trans-Cypermethrin_isomer1 0.00016324533040841012 1 +Isoprocarb trans-Cypermethrin_isomer1 0.00013636353499094247 1 +Linuron trans-Cypermethrin_isomer1 0.0045166283890998825 5 +Metobromuron trans-Cypermethrin_isomer1 0.0006999253634592499 3 +Monolinuron trans-Cypermethrin_isomer1 0.001042900087916203 3 +Benalaxyl trans-Cypermethrin_isomer1 0.0014806017389449194 3 +Benzoximate trans-Cypermethrin_isomer1 0.006386466914743852 5 +Boscalid trans-Cypermethrin_isomer1 0.011055915386458587 7 +Butafenacil trans-Cypermethrin_isomer1 0.0009799196545176617 3 +Myclobutanil trans-Cypermethrin_isomer1 0.01082516786502185 6 +Oxadixyl trans-Cypermethrin_isomer1 0.008368726372394034 2 +Picoxystrobin trans-Cypermethrin_isomer1 0.23341587780056738 22 +Piperonyl butoxide trans-Cypermethrin_isomer1 0.0002403410799239503 1 +Terbumeton trans-Cypermethrin_isomer1 5.6237879090197315e-05 1 +Rotenone trans-Cypermethrin_isomer1 0.021789713278899888 17 +Enilconazole trans-Cypermethrin_isomer1 0.015503606843063206 9 +Bupirimate trans-Cypermethrin_isomer1 0.006344892204618639 8 +Buprofezin trans-Cypermethrin_isomer1 0.002112479499827068 5 +Carboxin trans-Cypermethrin_isomer1 0.0006358427533817798 1 +Ethofumesate trans-Cypermethrin_isomer1 0.003910802994271649 7 +Fenamidone trans-Cypermethrin_isomer1 0.018538092241168595 9 +Fluoranthene cis-Cypermethrin_isomer2 0.0010905448159261714 1 +Pyrene cis-Cypermethrin_isomer2 0.0008674606506434471 1 +para-Terphenyl cis-Cypermethrin_isomer2 0.00040428373357894766 1 +Dibenzanthracene cis-Cypermethrin_isomer2 0.0006938344711849388 1 +2,4,6-Tribromophenol cis-Cypermethrin_isomer2 0.0004525991234747953 1 +2,6-Dichloro-4-nitroaniline cis-Cypermethrin_isomer2 0.002355761599899925 3 +Triclosan cis-Cypermethrin_isomer2 0.008882494285785667 6 +Drometrizole cis-Cypermethrin_isomer2 0.016220152031864242 5 +Enzacamene cis-Cypermethrin_isomer2 0.0033371439937317604 7 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol cis-Cypermethrin_isomer2 0.014285864291250833 2 +Octrizole cis-Cypermethrin_isomer2 0.0005806372852553512 1 +1,2,7,9-Tetrachlorodibenzofuran cis-Cypermethrin_isomer2 0.021121965155778553 8 +2,2',3,4,5,5',6-Heptachlorobiphenyl cis-Cypermethrin_isomer2 0.00017216859370685237 1 +2,4,6-Trichlorobiphenyl cis-Cypermethrin_isomer2 0.002189214850195541 2 +Mirex cis-Cypermethrin_isomer2 0.00013649268853311198 1 +beta-Hexachlorocyclohexane cis-Cypermethrin_isomer2 0.0012510541620767196 5 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane cis-Cypermethrin_isomer2 0.014270288062765049 7 +Lindane cis-Cypermethrin_isomer2 0.01673192668016519 7 +delta-Hexachlorocyclohexane cis-Cypermethrin_isomer2 0.01504241468703219 9 +epsilon-Hexachlorocyclohexane cis-Cypermethrin_isomer2 0.015344902276630037 7 +2,4'-Dichlorodiphenyldichloroethylene cis-Cypermethrin_isomer2 0.0037187709336517698 6 +2,4'-Dichlorodiphenyldichloroethane cis-Cypermethrin_isomer2 0.0007250881128479458 5 +2,4'-Dichlorodiphenyltrichloroethane cis-Cypermethrin_isomer2 0.02771697893134385 8 +1,2,7,9-Tetrachlorodibenzo-p-dioxin cis-Cypermethrin_isomer2 0.015017810699389691 6 +2,4,4'-Trichlorobiphenyl cis-Cypermethrin_isomer2 0.00199435654908225 2 +2,2',4,5,5'-Pentachlorobiphenyl cis-Cypermethrin_isomer2 0.0003835203861597084 2 +2,3',4,4',5-Pentachlorobiphenyl cis-Cypermethrin_isomer2 0.00022056825563079724 1 +2,2',3,4,4',5'-Hexachlorobiphenyl cis-Cypermethrin_isomer2 8.035164101568952e-05 1 +2,2',4,4',5,5'-Hexachlorobiphenyl cis-Cypermethrin_isomer2 0.0037440745208052895 7 +2,2',3,4,4',5,5'-Heptachlorobiphenyl cis-Cypermethrin_isomer2 0.0001303172735779344 1 +2,2',5,5'-Tetrachlorobiphenyl cis-Cypermethrin_isomer2 0.001601039807308576 6 +2,3',4,6-Tetrachlorobiphenyl cis-Cypermethrin_isomer2 0.0015872429619821517 4 +2,3',5',6-Tetrachlorobiphenyl cis-Cypermethrin_isomer2 0.0015051019236199217 4 +2,2',3,4',5-Pentachlorobiphenyl cis-Cypermethrin_isomer2 0.0003773019311374033 2 +2,3,3',4,5-Pentachlorobiphenyl cis-Cypermethrin_isomer2 0.0003165479528871584 1 +2,3,3',4,5,6-Hexachlorobiphenyl cis-Cypermethrin_isomer2 0.00029646607267017815 2 +2,3,3',4',5,5',6-Heptachlorobiphenyl cis-Cypermethrin_isomer2 0.00013924089428747123 1 +cis-Prallethrin cis-Cypermethrin_isomer2 0.03290479436964032 9 +trans-Prallethrin cis-Cypermethrin_isomer2 0.07562530534171241 14 +cis-Resmethrin cis-Cypermethrin_isomer2 0.007861544301904418 9 +trans-Resmethrin cis-Cypermethrin_isomer2 0.027431358286799296 10 +cis-Tetramethrin cis-Cypermethrin_isomer2 0.056662959694419944 12 +trans-Tetramethrin cis-Cypermethrin_isomer2 0.07506513125966004 12 +Bifenthrin cis-Cypermethrin_isomer2 0.00010504154640612201 1 +Fenpropathrin cis-Cypermethrin_isomer2 0.0986964933649479 10 +cis-Phenothrin cis-Cypermethrin_isomer2 0.012906312538415654 10 +trans-Phenothrin cis-Cypermethrin_isomer2 0.010960468846104573 8 +cis-Cyphenothrin cis-Cypermethrin_isomer2 0.1926642936580599 16 +Flucythrinate_isomer1 cis-Cypermethrin_isomer2 0.10781064334222915 13 +Flucythrinate_isomer2 cis-Cypermethrin_isomer2 0.11472571248847398 11 +cis-Fenvalerate cis-Cypermethrin_isomer2 0.0794519542755476 16 +trans-Fenvalerate cis-Cypermethrin_isomer2 0.08880045461147458 20 +Deltamethrin cis-Cypermethrin_isomer2 0.015371353151694099 29 +Chlorpyrifos oxon cis-Cypermethrin_isomer2 0.004089053689267867 4 +lambda-Cyhalothrin cis-Cypermethrin_isomer2 0.14774220773952265 17 +Tefluthrin cis-Cypermethrin_isomer2 0.042331494777083374 10 +Transfluthrin cis-Cypermethrin_isomer2 0.01943503339546452 10 +cis-Permethrin cis-Cypermethrin_isomer2 0.06058070724621903 19 +trans-Permethrin cis-Cypermethrin_isomer2 0.07873077102314723 22 +cis-Allethrin cis-Cypermethrin_isomer2 0.08256802458839416 9 +trans-Allethrin cis-Cypermethrin_isomer2 0.06060840130268189 15 +cis-Cypermethrin_isomer1 cis-Cypermethrin_isomer2 0.842751104445194 47 +trans-Cypermethrin_isomer1 cis-Cypermethrin_isomer2 0.09283885915613452 29 +cis-Cypermethrin_isomer2 cis-Cypermethrin_isomer2 1.0 89 +trans-Cypermethrin_isomer2 cis-Cypermethrin_isomer2 0.8125582160899207 55 +cis-Cyfluthrin_isomer1 cis-Cypermethrin_isomer2 0.028892512778765405 21 +trans-Cyfluthrin_isomer1 cis-Cypermethrin_isomer2 0.05410890138533013 30 +cis-Cyfluthrin_isomer2 cis-Cypermethrin_isomer2 0.03640781513376886 31 +trans-Cyfluthrin_Isomer2 cis-Cypermethrin_isomer2 0.053864187552201966 34 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin cis-Cypermethrin_isomer2 0.00457778529861721 9 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin cis-Cypermethrin_isomer2 0.0019970249719945977 8 +Estragole cis-Cypermethrin_isomer2 0.0006960669997992593 2 +Benzyl benzoate cis-Cypermethrin_isomer2 0.0029176544426268184 4 +Benzyl cinnamate cis-Cypermethrin_isomer2 0.007156939240799246 6 +Benzyl salicylate cis-Cypermethrin_isomer2 0.00011459196236067942 1 +Camphor cis-Cypermethrin_isomer2 0.0028116205436854104 3 +Eucalyptol cis-Cypermethrin_isomer2 0.0027515266467970263 3 +Coumarin cis-Cypermethrin_isomer2 0.00025232941806486753 2 +delta-Iraldeine cis-Cypermethrin_isomer2 0.0005626605043325035 2 +Safrole cis-Cypermethrin_isomer2 0.0050765399563874975 2 +Cashmeran cis-Cypermethrin_isomer2 0.0009566762480662227 3 +Phantolide cis-Cypermethrin_isomer2 0.0012101008089623738 2 +Iprovalicarb isomer 2 cis-Cypermethrin_isomer2 0.016390255554880984 6 +Propham cis-Cypermethrin_isomer2 0.0029180436888432606 2 +Isoprocarb cis-Cypermethrin_isomer2 0.0005944756553822271 1 +Linuron cis-Cypermethrin_isomer2 0.005942095064500172 9 +Metobromuron cis-Cypermethrin_isomer2 0.005155640255449663 5 +Monolinuron cis-Cypermethrin_isomer2 0.003712200887405521 4 +Pirimicarb cis-Cypermethrin_isomer2 0.00153031854275846 3 +Benalaxyl cis-Cypermethrin_isomer2 0.008866247902750823 7 +Benzoximate cis-Cypermethrin_isomer2 0.00423412684946186 5 +Boscalid cis-Cypermethrin_isomer2 0.0039322936139267175 5 +Butafenacil cis-Cypermethrin_isomer2 0.006698464113495687 1 +Myclobutanil cis-Cypermethrin_isomer2 0.008675212676395096 6 +Oxadixyl cis-Cypermethrin_isomer2 0.0064120914778903965 6 +Picoxystrobin cis-Cypermethrin_isomer2 0.11236045135728488 18 +Piperonyl butoxide cis-Cypermethrin_isomer2 0.0015693129777376517 2 +Rotenone cis-Cypermethrin_isomer2 0.02404751504363078 18 +Enilconazole cis-Cypermethrin_isomer2 0.0027017562427526873 8 +Acibenzolar-S-methyl cis-Cypermethrin_isomer2 0.0022996035046355186 2 +Bupirimate cis-Cypermethrin_isomer2 0.013222926626138847 12 +Buprofezin cis-Cypermethrin_isomer2 0.023290505865315968 11 +Carboxin cis-Cypermethrin_isomer2 0.0002719399874185579 2 +Ethofumesate cis-Cypermethrin_isomer2 0.011514274385631943 9 +Fenamidone cis-Cypermethrin_isomer2 0.09931273097453466 12 +Phenanthrene trans-Cypermethrin_isomer2 0.0026133208327934793 1 +Anthracene trans-Cypermethrin_isomer2 0.002524973892800016 1 +Acenaphthene trans-Cypermethrin_isomer2 0.0004933384100329666 1 +para-Terphenyl trans-Cypermethrin_isomer2 0.002010021145427756 3 +Benzo[b]naphtho[2,1-d]thiophene trans-Cypermethrin_isomer2 0.0020291387988972723 2 +Dibenzanthracene trans-Cypermethrin_isomer2 0.0019809102702171687 1 +Dicofol trans-Cypermethrin_isomer2 7.205934412291985e-05 1 +Benzophenone trans-Cypermethrin_isomer2 0.0008617151112408824 2 +4-Methylbenzophenone trans-Cypermethrin_isomer2 0.0016159930336601647 3 +2,4,6-Tribromophenol trans-Cypermethrin_isomer2 0.0019356714827925801 3 +2,6-Dichloro-4-nitroaniline trans-Cypermethrin_isomer2 0.01115655896991165 6 +Triclosan trans-Cypermethrin_isomer2 0.02561992485324013 11 +Drometrizole trans-Cypermethrin_isomer2 0.03348039826387395 10 +Enzacamene trans-Cypermethrin_isomer2 0.011208738523363255 12 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol trans-Cypermethrin_isomer2 0.015359771193126448 4 +Octrizole trans-Cypermethrin_isomer2 0.002828405081132914 2 +1,2,7,9-Tetrachlorodibenzofuran trans-Cypermethrin_isomer2 0.013612202131722371 4 +2,2',3,4,5,5',6-Heptachlorobiphenyl trans-Cypermethrin_isomer2 0.006870995018416467 8 +2,4,6-Trichlorobiphenyl trans-Cypermethrin_isomer2 0.004339172008657223 6 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl trans-Cypermethrin_isomer2 0.0033121499745499693 5 +Mirex trans-Cypermethrin_isomer2 0.0005190933487369059 4 +beta-Hexachlorocyclohexane trans-Cypermethrin_isomer2 0.026834877260504677 10 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane trans-Cypermethrin_isomer2 0.01449504911317908 9 +Lindane trans-Cypermethrin_isomer2 0.016576862485183728 8 +delta-Hexachlorocyclohexane trans-Cypermethrin_isomer2 0.01354231565841894 8 +epsilon-Hexachlorocyclohexane trans-Cypermethrin_isomer2 0.01588612438345521 9 +Pentachlorobenzene trans-Cypermethrin_isomer2 0.0016511464096730436 1 +Hexachlorobenzene trans-Cypermethrin_isomer2 0.00020052478888964197 1 +2,4'-Dichlorodiphenyldichloroethylene trans-Cypermethrin_isomer2 0.005969850919031922 6 +2,4'-Dichlorodiphenyldichloroethane trans-Cypermethrin_isomer2 0.0038240362981561 8 +2,4'-Dichlorodiphenyltrichloroethane trans-Cypermethrin_isomer2 0.020787192809675607 7 +1,2,7,9-Tetrachlorodibenzo-p-dioxin trans-Cypermethrin_isomer2 0.010622576131549093 6 +2,4,4'-Trichlorobiphenyl trans-Cypermethrin_isomer2 0.0037729457414650627 5 +2,2',4,5,5'-Pentachlorobiphenyl trans-Cypermethrin_isomer2 0.0028993805501201396 6 +2,3',4,4',5-Pentachlorobiphenyl trans-Cypermethrin_isomer2 0.004301774210808415 5 +2,2',3,4,4',5'-Hexachlorobiphenyl trans-Cypermethrin_isomer2 0.006279075717131612 8 +2,2',4,4',5,5'-Hexachlorobiphenyl trans-Cypermethrin_isomer2 0.006725812937401902 11 +2,2',3,4,4',5,5'-Heptachlorobiphenyl trans-Cypermethrin_isomer2 0.00645822093050123 9 +2,2',5,5'-Tetrachlorobiphenyl trans-Cypermethrin_isomer2 0.003701526252007989 6 +2,3',4,6-Tetrachlorobiphenyl trans-Cypermethrin_isomer2 0.003405585372489312 3 +2,3',5',6-Tetrachlorobiphenyl trans-Cypermethrin_isomer2 0.0031796058073165945 3 +2,2',3,4',5-Pentachlorobiphenyl trans-Cypermethrin_isomer2 0.0033618046707565427 9 +2,3,3',4,5-Pentachlorobiphenyl trans-Cypermethrin_isomer2 0.0034848127079394856 5 +3,3',4,5,5'-Pentachlorobiphenyl trans-Cypermethrin_isomer2 0.003753254494955211 6 +2,3',4,4',5',6-Hexachlorobiphenyl trans-Cypermethrin_isomer2 0.007190420090551083 8 +2,3,3',4,5,6-Hexachlorobiphenyl trans-Cypermethrin_isomer2 0.007980376224524821 10 +2,3,3',4',5',6-Hexachlorobiphenyl trans-Cypermethrin_isomer2 0.007646879454152594 8 +2,3,3',4',5,6-Hexachlorobiphenyl trans-Cypermethrin_isomer2 0.005728391762963188 7 +2,3,3',4',5,5',6-Heptachlorobiphenyl trans-Cypermethrin_isomer2 0.005081688289842749 6 +cis-Prallethrin trans-Cypermethrin_isomer2 0.04916999319976155 8 +trans-Prallethrin trans-Cypermethrin_isomer2 0.06983720325313171 16 +cis-Resmethrin trans-Cypermethrin_isomer2 0.009846256433076699 9 +trans-Resmethrin trans-Cypermethrin_isomer2 0.06848610077345639 11 +cis-Tetramethrin trans-Cypermethrin_isomer2 0.04212977232081893 11 +trans-Tetramethrin trans-Cypermethrin_isomer2 0.07357807016766678 10 +Bifenthrin trans-Cypermethrin_isomer2 0.09562449300666306 8 +Fenpropathrin trans-Cypermethrin_isomer2 0.07581389366846306 9 +cis-Phenothrin trans-Cypermethrin_isomer2 0.02644927435128866 19 +trans-Phenothrin trans-Cypermethrin_isomer2 0.022894219676013104 17 +cis-Cyphenothrin trans-Cypermethrin_isomer2 0.1612319474285985 9 +Flucythrinate_isomer1 trans-Cypermethrin_isomer2 0.08718629414540395 9 +Flucythrinate_isomer2 trans-Cypermethrin_isomer2 0.09066568205030741 8 +cis-Fenvalerate trans-Cypermethrin_isomer2 0.06043888357252171 18 +trans-Fenvalerate trans-Cypermethrin_isomer2 0.07204257828034336 23 +Deltamethrin trans-Cypermethrin_isomer2 0.12804917078465342 37 +Chlorpyrifos oxon trans-Cypermethrin_isomer2 0.012906242567647698 11 +lambda-Cyhalothrin trans-Cypermethrin_isomer2 0.2100465310793288 19 +Tefluthrin trans-Cypermethrin_isomer2 0.018451258693572368 9 +Transfluthrin trans-Cypermethrin_isomer2 0.04241180928718443 16 +cis-Permethrin trans-Cypermethrin_isomer2 0.050799436148874534 19 +trans-Permethrin trans-Cypermethrin_isomer2 0.06983656229077853 23 +cis-Allethrin trans-Cypermethrin_isomer2 0.12734906922107375 10 +trans-Allethrin trans-Cypermethrin_isomer2 0.04570719594017328 17 +cis-Cypermethrin_isomer1 trans-Cypermethrin_isomer2 0.7027534026537225 57 +trans-Cypermethrin_isomer1 trans-Cypermethrin_isomer2 0.1058593102375058 36 +cis-Cypermethrin_isomer2 trans-Cypermethrin_isomer2 0.8125582160899207 55 +trans-Cypermethrin_isomer2 trans-Cypermethrin_isomer2 1.0 138 +cis-Cyfluthrin_isomer1 trans-Cypermethrin_isomer2 0.1301472737090098 30 +trans-Cyfluthrin_isomer1 trans-Cypermethrin_isomer2 0.17317324142863907 35 +cis-Cyfluthrin_isomer2 trans-Cypermethrin_isomer2 0.04502700150326335 33 +trans-Cyfluthrin_Isomer2 trans-Cypermethrin_isomer2 0.07479144005129584 45 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin trans-Cypermethrin_isomer2 0.008655893296413131 11 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin trans-Cypermethrin_isomer2 0.004823454425853219 10 +Estragole trans-Cypermethrin_isomer2 0.0020005520630751814 4 +Benzyl benzoate trans-Cypermethrin_isomer2 0.0010927703324870638 2 +Benzyl cinnamate trans-Cypermethrin_isomer2 0.013564851386720755 8 +Benzyl salicylate trans-Cypermethrin_isomer2 0.0005614972256018095 2 +Camphor trans-Cypermethrin_isomer2 0.0042421076959056735 3 +Eucalyptol trans-Cypermethrin_isomer2 0.003586008897912118 3 +Coumarin trans-Cypermethrin_isomer2 0.013944471452496988 3 +Limonene trans-Cypermethrin_isomer2 0.0041255823137542995 2 +Isomethyl-alpha-ionone trans-Cypermethrin_isomer2 0.007431660699277229 3 +delta-Iraldeine trans-Cypermethrin_isomer2 0.015528696755503873 6 +Safrole trans-Cypermethrin_isomer2 0.012695695091614266 3 +Cashmeran trans-Cypermethrin_isomer2 0.0034063497505407193 7 +Celestolide trans-Cypermethrin_isomer2 0.003598990675220583 5 +Phantolide trans-Cypermethrin_isomer2 0.005871037877116501 7 +Iprovalicarb isomer 2 trans-Cypermethrin_isomer2 0.03805936841859941 4 +Propham trans-Cypermethrin_isomer2 0.0014031102598200073 3 +Propoxur trans-Cypermethrin_isomer2 0.046761844657101474 2 +Thiobencarb trans-Cypermethrin_isomer2 0.011807576290502145 5 +Linuron trans-Cypermethrin_isomer2 0.010569726845117594 9 +Metobromuron trans-Cypermethrin_isomer2 0.011515898016071729 4 +Monolinuron trans-Cypermethrin_isomer2 0.013735694105927784 6 +Pirimicarb trans-Cypermethrin_isomer2 0.016190566969562892 4 +Benalaxyl trans-Cypermethrin_isomer2 0.004029347426486155 6 +Benzoximate trans-Cypermethrin_isomer2 0.04722086684272756 15 +Boscalid trans-Cypermethrin_isomer2 0.0333430724566926 8 +Myclobutanil trans-Cypermethrin_isomer2 0.004779369055553855 10 +Oxadixyl trans-Cypermethrin_isomer2 0.043020688023729235 13 +Picoxystrobin trans-Cypermethrin_isomer2 0.10385670599095569 19 +Piperonyl butoxide trans-Cypermethrin_isomer2 0.002363616487124069 4 +Terbumeton trans-Cypermethrin_isomer2 0.030397034424603637 5 +Rotenone trans-Cypermethrin_isomer2 0.06805239163608003 30 +Enilconazole trans-Cypermethrin_isomer2 0.0043262454779690335 11 +Acibenzolar-S-methyl trans-Cypermethrin_isomer2 0.005496466884488894 1 +Bupirimate trans-Cypermethrin_isomer2 0.008396518708330792 10 +Buprofezin trans-Cypermethrin_isomer2 0.027944545464161544 17 +Carboxin trans-Cypermethrin_isomer2 0.007981188249487193 6 +Ethofumesate trans-Cypermethrin_isomer2 0.011392140739981982 7 +Fenamidone trans-Cypermethrin_isomer2 0.06070353397555056 14 +Acenaphthene cis-Cyfluthrin_isomer1 8.804981842426569e-05 1 +Fluoranthene cis-Cyfluthrin_isomer1 0.001347873125947508 1 +Pyrene cis-Cyfluthrin_isomer1 0.0015984461636635743 1 +Benzophenone cis-Cyfluthrin_isomer1 7.751934913468617e-05 1 +4-Methylbenzophenone cis-Cyfluthrin_isomer1 0.000331340325054666 1 +2,6-Dichloro-4-nitroaniline cis-Cyfluthrin_isomer1 0.0032599270227408597 4 +Triclosan cis-Cyfluthrin_isomer1 0.0708914666495079 7 +Drometrizole cis-Cyfluthrin_isomer1 0.004307382911419934 2 +Enzacamene cis-Cyfluthrin_isomer1 0.001473027568298317 3 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol cis-Cyfluthrin_isomer1 0.004098842958606397 3 +Octrizole cis-Cyfluthrin_isomer1 0.0009252978571941116 1 +1,2,7,9-Tetrachlorodibenzofuran cis-Cyfluthrin_isomer1 0.0019002010368141004 2 +2,2',3,4,5,5',6-Heptachlorobiphenyl cis-Cyfluthrin_isomer1 0.020787965116416247 4 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl cis-Cyfluthrin_isomer1 0.0003885565953906805 1 +Mirex cis-Cyfluthrin_isomer1 0.0002850950584613983 1 +beta-Hexachlorocyclohexane cis-Cyfluthrin_isomer1 0.006431652840650618 5 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane cis-Cyfluthrin_isomer1 0.007542414118343652 6 +Lindane cis-Cyfluthrin_isomer1 0.00809857936989508 6 +delta-Hexachlorocyclohexane cis-Cyfluthrin_isomer1 0.008010198275749631 4 +epsilon-Hexachlorocyclohexane cis-Cyfluthrin_isomer1 0.0072623710782211285 6 +Hexachlorobenzene cis-Cyfluthrin_isomer1 0.0004709107475091876 1 +2,4'-Dichlorodiphenyldichloroethylene cis-Cyfluthrin_isomer1 0.004240278316967024 6 +2,4'-Dichlorodiphenyldichloroethane cis-Cyfluthrin_isomer1 0.004829769286043489 4 +2,4'-Dichlorodiphenyltrichloroethane cis-Cyfluthrin_isomer1 0.0022259951758205336 6 +1,2,7,9-Tetrachlorodibenzo-p-dioxin cis-Cyfluthrin_isomer1 0.003037089974879912 2 +2,2',4,5,5'-Pentachlorobiphenyl cis-Cyfluthrin_isomer1 0.01873277308298508 2 +2,3',4,4',5-Pentachlorobiphenyl cis-Cyfluthrin_isomer1 0.016966586999522113 2 +2,2',3,4,4',5'-Hexachlorobiphenyl cis-Cyfluthrin_isomer1 0.001836790556671297 4 +2,2',4,4',5,5'-Hexachlorobiphenyl cis-Cyfluthrin_isomer1 0.00253623645644178 4 +2,2',3,4,4',5,5'-Heptachlorobiphenyl cis-Cyfluthrin_isomer1 0.017428736453765355 4 +2,2',5,5'-Tetrachlorobiphenyl cis-Cyfluthrin_isomer1 0.001104440279881497 3 +2,3',4,6-Tetrachlorobiphenyl cis-Cyfluthrin_isomer1 0.0006025013533831203 1 +2,2',3,4',5-Pentachlorobiphenyl cis-Cyfluthrin_isomer1 0.019555974680316543 6 +2,3,3',4,5-Pentachlorobiphenyl cis-Cyfluthrin_isomer1 0.02256825295999762 3 +3,3',4,5,5'-Pentachlorobiphenyl cis-Cyfluthrin_isomer1 0.02465044679009247 4 +2,3',4,4',5',6-Hexachlorobiphenyl cis-Cyfluthrin_isomer1 0.0084646213742446 5 +2,3,3',4,5,6-Hexachlorobiphenyl cis-Cyfluthrin_isomer1 0.013301262684449854 7 +2,3,3',4',5',6-Hexachlorobiphenyl cis-Cyfluthrin_isomer1 0.01041828670922557 5 +2,3,3',4',5,6-Hexachlorobiphenyl cis-Cyfluthrin_isomer1 0.0019013916163734045 4 +2,3,3',4',5,5',6-Heptachlorobiphenyl cis-Cyfluthrin_isomer1 0.019063188042600765 4 +cis-Prallethrin cis-Cyfluthrin_isomer1 0.08013774489001832 4 +trans-Prallethrin cis-Cyfluthrin_isomer1 0.04598018451735811 12 +cis-Resmethrin cis-Cyfluthrin_isomer1 0.00810431048532811 3 +trans-Resmethrin cis-Cyfluthrin_isomer1 0.0016451029146987738 7 +cis-Tetramethrin cis-Cyfluthrin_isomer1 0.01295578304473631 8 +trans-Tetramethrin cis-Cyfluthrin_isomer1 0.01289366456581464 4 +Bifenthrin cis-Cyfluthrin_isomer1 0.11885444957533296 9 +Fenpropathrin cis-Cyfluthrin_isomer1 0.02164402687673741 6 +cis-Phenothrin cis-Cyfluthrin_isomer1 0.009481244174697215 9 +trans-Phenothrin cis-Cyfluthrin_isomer1 0.00877948726007246 10 +cis-Cyphenothrin cis-Cyfluthrin_isomer1 0.06003471256177523 5 +Flucythrinate_isomer1 cis-Cyfluthrin_isomer1 0.023287212273563423 9 +Flucythrinate_isomer2 cis-Cyfluthrin_isomer1 0.022101508648616923 6 +cis-Fenvalerate cis-Cyfluthrin_isomer1 0.1423146687097737 15 +trans-Fenvalerate cis-Cyfluthrin_isomer1 0.13969830887422446 18 +Deltamethrin cis-Cyfluthrin_isomer1 0.0441204367336613 15 +Chlorpyrifos oxon cis-Cyfluthrin_isomer1 0.011629610714520995 9 +lambda-Cyhalothrin cis-Cyfluthrin_isomer1 0.02640287288114007 13 +Tefluthrin cis-Cyfluthrin_isomer1 0.011689294939302715 9 +Transfluthrin cis-Cyfluthrin_isomer1 0.11410822796892452 11 +cis-Permethrin cis-Cyfluthrin_isomer1 0.010948751834426562 5 +trans-Permethrin cis-Cyfluthrin_isomer1 0.012677823475826928 7 +cis-Allethrin cis-Cyfluthrin_isomer1 0.034049130018089895 7 +trans-Allethrin cis-Cyfluthrin_isomer1 0.050451824821608426 10 +cis-Cypermethrin_isomer1 cis-Cyfluthrin_isomer1 0.057643008900523804 19 +trans-Cypermethrin_isomer1 cis-Cyfluthrin_isomer1 0.07173890112586317 24 +cis-Cypermethrin_isomer2 cis-Cyfluthrin_isomer1 0.028892512778765405 21 +trans-Cypermethrin_isomer2 cis-Cyfluthrin_isomer1 0.1301472737090098 30 +cis-Cyfluthrin_isomer1 cis-Cyfluthrin_isomer1 1.0 66 +trans-Cyfluthrin_isomer1 cis-Cyfluthrin_isomer1 0.9697064639441062 45 +cis-Cyfluthrin_isomer2 cis-Cyfluthrin_isomer1 0.041350087249133395 19 +trans-Cyfluthrin_Isomer2 cis-Cyfluthrin_isomer1 0.05006241437606306 24 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin cis-Cyfluthrin_isomer1 0.04587905717248345 5 +Estragole cis-Cyfluthrin_isomer1 0.0003721822384763184 2 +Benzyl cinnamate cis-Cyfluthrin_isomer1 6.0121181944096734e-05 1 +Camphor cis-Cyfluthrin_isomer1 0.0006923737932676019 2 +Eucalyptol cis-Cyfluthrin_isomer1 0.0009665529730205312 1 +Coumarin cis-Cyfluthrin_isomer1 0.002421083169310287 1 +Limonene cis-Cyfluthrin_isomer1 0.0011572796286737825 2 +Isomethyl-alpha-ionone cis-Cyfluthrin_isomer1 0.0012430648360951763 1 +delta-Iraldeine cis-Cyfluthrin_isomer1 0.0006352745827380163 2 +Safrole cis-Cyfluthrin_isomer1 0.0042382407186927415 2 +Cashmeran cis-Cyfluthrin_isomer1 0.00029496935187832077 2 +Celestolide cis-Cyfluthrin_isomer1 0.00022571599815472107 2 +Phantolide cis-Cyfluthrin_isomer1 0.0005552094848142462 2 +Iprovalicarb isomer 2 cis-Cyfluthrin_isomer1 0.020371335237425736 10 +Propham cis-Cyfluthrin_isomer1 0.0002142132359326909 1 +Propoxur cis-Cyfluthrin_isomer1 0.008108460722096152 1 +Thiobencarb cis-Cyfluthrin_isomer1 0.005434694303004758 1 +Linuron cis-Cyfluthrin_isomer1 0.016169438492579864 9 +Metobromuron cis-Cyfluthrin_isomer1 0.006419300358621929 5 +Monolinuron cis-Cyfluthrin_isomer1 0.007261793569238668 4 +Pirimicarb cis-Cyfluthrin_isomer1 0.0006191237816246069 2 +Benalaxyl cis-Cyfluthrin_isomer1 0.01699756059465073 3 +Benzoximate cis-Cyfluthrin_isomer1 0.015097848372574928 10 +Boscalid cis-Cyfluthrin_isomer1 0.28053466643595654 10 +Butafenacil cis-Cyfluthrin_isomer1 0.006819958219577352 2 +Myclobutanil cis-Cyfluthrin_isomer1 0.005422887109621234 5 +Oxadixyl cis-Cyfluthrin_isomer1 0.01586118882752234 7 +Picoxystrobin cis-Cyfluthrin_isomer1 0.13863712480673074 20 +Piperonyl butoxide cis-Cyfluthrin_isomer1 0.001481213198538706 2 +Terbumeton cis-Cyfluthrin_isomer1 0.0052829602961670325 2 +Rotenone cis-Cyfluthrin_isomer1 0.2764484616751645 11 +Enilconazole cis-Cyfluthrin_isomer1 0.009933346131861564 7 +Bupirimate cis-Cyfluthrin_isomer1 0.019082769637682337 8 +Buprofezin cis-Cyfluthrin_isomer1 0.020809660700680608 8 +Ethofumesate cis-Cyfluthrin_isomer1 0.061345238857155066 4 +Fenamidone cis-Cyfluthrin_isomer1 0.002741342514267584 9 +Benzo[b]naphtho[2,1-d]thiophene trans-Cyfluthrin_isomer1 0.0013618263342986545 1 +4-Methylbenzophenone trans-Cyfluthrin_isomer1 0.00013530926180626098 1 +2,6-Dichloro-4-nitroaniline trans-Cyfluthrin_isomer1 0.0005722914499201111 1 +Triclosan trans-Cyfluthrin_isomer1 0.07645517083591466 8 +Drometrizole trans-Cyfluthrin_isomer1 0.00534888554573295 2 +Enzacamene trans-Cyfluthrin_isomer1 0.0005202490737397495 3 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol trans-Cyfluthrin_isomer1 0.004060755212972465 3 +Octrizole trans-Cyfluthrin_isomer1 0.0009032635780227953 1 +1,2,7,9-Tetrachlorodibenzofuran trans-Cyfluthrin_isomer1 0.0010934495591789061 1 +2,2',3,4,5,5',6-Heptachlorobiphenyl trans-Cyfluthrin_isomer1 0.018816303640700995 2 +beta-Hexachlorocyclohexane trans-Cyfluthrin_isomer1 0.00947427575296855 7 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane trans-Cyfluthrin_isomer1 0.007466422899956844 9 +Lindane trans-Cyfluthrin_isomer1 0.008416068132798105 9 +delta-Hexachlorocyclohexane trans-Cyfluthrin_isomer1 0.00798166968350657 7 +epsilon-Hexachlorocyclohexane trans-Cyfluthrin_isomer1 0.007749485783142571 10 +2,4'-Dichlorodiphenyldichloroethylene trans-Cyfluthrin_isomer1 0.0043982006299785655 6 +2,4'-Dichlorodiphenyldichloroethane trans-Cyfluthrin_isomer1 0.004499134692494162 3 +2,4'-Dichlorodiphenyltrichloroethane trans-Cyfluthrin_isomer1 0.0017838923718617701 3 +1,2,7,9-Tetrachlorodibenzo-p-dioxin trans-Cyfluthrin_isomer1 0.003326702912372865 2 +2,2',4,5,5'-Pentachlorobiphenyl trans-Cyfluthrin_isomer1 0.01596316155188344 3 +2,3',4,4',5-Pentachlorobiphenyl trans-Cyfluthrin_isomer1 0.01479803522602944 3 +2,2',3,4,4',5'-Hexachlorobiphenyl trans-Cyfluthrin_isomer1 0.0006996509103575553 3 +2,2',4,4',5,5'-Hexachlorobiphenyl trans-Cyfluthrin_isomer1 0.0009332022606898163 2 +2,2',3,4,4',5,5'-Heptachlorobiphenyl trans-Cyfluthrin_isomer1 0.015505363506760825 2 +2,2',5,5'-Tetrachlorobiphenyl trans-Cyfluthrin_isomer1 0.0004008809315960976 1 +2,3',4,6-Tetrachlorobiphenyl trans-Cyfluthrin_isomer1 0.0005495741893169517 1 +2,2',3,4',5-Pentachlorobiphenyl trans-Cyfluthrin_isomer1 0.01606884067429175 4 +2,3,3',4,5-Pentachlorobiphenyl trans-Cyfluthrin_isomer1 0.018440624788487247 2 +3,3',4,5,5'-Pentachlorobiphenyl trans-Cyfluthrin_isomer1 0.020150965371930257 2 +2,3',4,4',5',6-Hexachlorobiphenyl trans-Cyfluthrin_isomer1 0.006367031309624978 2 +2,3,3',4,5,6-Hexachlorobiphenyl trans-Cyfluthrin_isomer1 0.010043379061470237 2 +2,3,3',4',5',6-Hexachlorobiphenyl trans-Cyfluthrin_isomer1 0.007556154631441026 3 +2,3,3',4',5,6-Hexachlorobiphenyl trans-Cyfluthrin_isomer1 0.0005090842284250595 1 +2,3,3',4',5,5',6-Heptachlorobiphenyl trans-Cyfluthrin_isomer1 0.017171184271995543 2 +cis-Prallethrin trans-Cyfluthrin_isomer1 0.0677580258723514 5 +trans-Prallethrin trans-Cyfluthrin_isomer1 0.04913175479830969 12 +cis-Resmethrin trans-Cyfluthrin_isomer1 0.010412854397123392 9 +trans-Resmethrin trans-Cyfluthrin_isomer1 0.0007018494048468998 3 +cis-Tetramethrin trans-Cyfluthrin_isomer1 0.017630453898481453 9 +trans-Tetramethrin trans-Cyfluthrin_isomer1 0.020535408588656223 9 +Bifenthrin trans-Cyfluthrin_isomer1 0.09606788781740144 11 +Fenpropathrin trans-Cyfluthrin_isomer1 0.018465357705041735 8 +cis-Phenothrin trans-Cyfluthrin_isomer1 0.010827624064185729 11 +trans-Phenothrin trans-Cyfluthrin_isomer1 0.008623814964441841 11 +cis-Cyphenothrin trans-Cyfluthrin_isomer1 0.037738605001364986 8 +Flucythrinate_isomer1 trans-Cyfluthrin_isomer1 0.022576143621404542 12 +Flucythrinate_isomer2 trans-Cyfluthrin_isomer1 0.02134432263807131 11 +cis-Fenvalerate trans-Cyfluthrin_isomer1 0.14988245167749073 19 +trans-Fenvalerate trans-Cyfluthrin_isomer1 0.14192622503430288 21 +Deltamethrin trans-Cyfluthrin_isomer1 0.06082050281256534 19 +Chlorpyrifos oxon trans-Cyfluthrin_isomer1 0.009743807584707484 8 +lambda-Cyhalothrin trans-Cyfluthrin_isomer1 0.06147440478875652 16 +Tefluthrin trans-Cyfluthrin_isomer1 0.027491336761631947 14 +Transfluthrin trans-Cyfluthrin_isomer1 0.16729011059104631 13 +cis-Permethrin trans-Cyfluthrin_isomer1 0.023210184940466352 10 +trans-Permethrin trans-Cyfluthrin_isomer1 0.026884574660060372 14 +cis-Allethrin trans-Cyfluthrin_isomer1 0.027298101463198686 6 +trans-Allethrin trans-Cyfluthrin_isomer1 0.0410698099052894 12 +cis-Cypermethrin_isomer1 trans-Cyfluthrin_isomer1 0.09656857621866136 32 +trans-Cypermethrin_isomer1 trans-Cyfluthrin_isomer1 0.09174146313633634 24 +cis-Cypermethrin_isomer2 trans-Cyfluthrin_isomer1 0.05410890138533013 30 +trans-Cypermethrin_isomer2 trans-Cyfluthrin_isomer1 0.17317324142863907 35 +cis-Cyfluthrin_isomer1 trans-Cyfluthrin_isomer1 0.9697064639441062 45 +trans-Cyfluthrin_isomer1 trans-Cyfluthrin_isomer1 1.0 77 +cis-Cyfluthrin_isomer2 trans-Cyfluthrin_isomer1 0.06135143944831562 20 +trans-Cyfluthrin_Isomer2 trans-Cyfluthrin_isomer1 0.05390250680229035 30 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin trans-Cyfluthrin_isomer1 0.04120569807930349 3 +Benzyl benzoate trans-Cyfluthrin_isomer1 0.0003845615185196657 1 +Benzyl cinnamate trans-Cyfluthrin_isomer1 0.00018172720195627998 1 +Iprovalicarb isomer 2 trans-Cyfluthrin_isomer1 0.015333487640707131 8 +Thiobencarb trans-Cyfluthrin_isomer1 0.009958450870986735 2 +Linuron trans-Cyfluthrin_isomer1 0.010382820139861684 5 +Metobromuron trans-Cyfluthrin_isomer1 0.00010181826852271709 1 +Benalaxyl trans-Cyfluthrin_isomer1 0.022515201619533527 6 +Benzoximate trans-Cyfluthrin_isomer1 0.020443429901188647 9 +Boscalid trans-Cyfluthrin_isomer1 0.35915346440146323 13 +Butafenacil trans-Cyfluthrin_isomer1 0.005978635635842923 2 +Myclobutanil trans-Cyfluthrin_isomer1 0.006142110109969807 8 +Oxadixyl trans-Cyfluthrin_isomer1 0.025296735448969546 11 +Picoxystrobin trans-Cyfluthrin_isomer1 0.151384384167924 21 +Piperonyl butoxide trans-Cyfluthrin_isomer1 0.001790199654284696 4 +Rotenone trans-Cyfluthrin_isomer1 0.3409351359584072 14 +Enilconazole trans-Cyfluthrin_isomer1 0.009807240941263007 8 +Bupirimate trans-Cyfluthrin_isomer1 0.011690336403062607 11 +Buprofezin trans-Cyfluthrin_isomer1 0.027290666142612652 13 +Ethofumesate trans-Cyfluthrin_isomer1 0.05211529208643984 6 +Fenamidone trans-Cyfluthrin_isomer1 0.00460623189175496 6 +Perylene cis-Cyfluthrin_isomer2 0.015875450516702534 2 +Phenanthrene cis-Cyfluthrin_isomer2 0.015656157447186656 3 +Anthracene cis-Cyfluthrin_isomer2 0.01627220118565047 3 +Acenaphthene cis-Cyfluthrin_isomer2 0.007498355082473736 1 +Fluoranthene cis-Cyfluthrin_isomer2 0.014248267892251537 1 +Pyrene cis-Cyfluthrin_isomer2 0.01365964728514505 1 +para-Terphenyl cis-Cyfluthrin_isomer2 0.011963003489671777 2 +Benzo[b]naphtho[2,1-d]thiophene cis-Cyfluthrin_isomer2 0.01606791184055903 3 +2,3-Benzofluorene cis-Cyfluthrin_isomer2 0.0009384225559794164 1 +Benzofluoranthene cis-Cyfluthrin_isomer2 0.01567138060698104 2 +Benzo(k)fluoranthene cis-Cyfluthrin_isomer2 0.015564459811668157 2 +Indeno[1,2,3-cd]pyrene cis-Cyfluthrin_isomer2 0.012764090797328964 1 +Dibenzanthracene cis-Cyfluthrin_isomer2 0.015039317004137553 3 +Dicofol cis-Cyfluthrin_isomer2 0.00048806197903826775 1 +Benzophenone cis-Cyfluthrin_isomer2 0.0015536515685051799 3 +4-Methylbenzophenone cis-Cyfluthrin_isomer2 0.0008313835353004529 4 +2,4,6-Tribromophenol cis-Cyfluthrin_isomer2 0.0007538435822843642 1 +2,6-Dichloro-4-nitroaniline cis-Cyfluthrin_isomer2 0.0011056218380623164 1 +1-Methylphenanthrene cis-Cyfluthrin_isomer2 0.0044829556775236225 2 +Triclosan cis-Cyfluthrin_isomer2 0.00016856818152649955 1 +Drometrizole cis-Cyfluthrin_isomer2 0.0069299307652387464 4 +Enzacamene cis-Cyfluthrin_isomer2 0.008981344433003491 10 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol cis-Cyfluthrin_isomer2 0.015477346049463481 9 +Octrizole cis-Cyfluthrin_isomer2 0.01527981078331158 3 +1,2,7,9-Tetrachlorodibenzofuran cis-Cyfluthrin_isomer2 0.0013910508104265477 1 +beta-Hexachlorocyclohexane cis-Cyfluthrin_isomer2 0.022185626984465353 5 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane cis-Cyfluthrin_isomer2 0.0045924181637535585 7 +Lindane cis-Cyfluthrin_isomer2 0.005280372685118787 6 +delta-Hexachlorocyclohexane cis-Cyfluthrin_isomer2 0.004373544502134925 7 +epsilon-Hexachlorocyclohexane cis-Cyfluthrin_isomer2 0.004633806765960897 6 +2,4'-Dichlorodiphenyldichloroethylene cis-Cyfluthrin_isomer2 0.0016712480763170464 2 +2,4'-Dichlorodiphenyldichloroethane cis-Cyfluthrin_isomer2 0.002759543039115335 7 +2,4'-Dichlorodiphenyltrichloroethane cis-Cyfluthrin_isomer2 0.0018097687914850253 5 +1,2,7,9-Tetrachlorodibenzo-p-dioxin cis-Cyfluthrin_isomer2 0.000624882037830874 1 +2,2',4,5,5'-Pentachlorobiphenyl cis-Cyfluthrin_isomer2 0.00024288870715187194 1 +2,2',4,4',5,5'-Hexachlorobiphenyl cis-Cyfluthrin_isomer2 0.001375503454367576 3 +2,2',5,5'-Tetrachlorobiphenyl cis-Cyfluthrin_isomer2 0.0009519261875319616 1 +2,3',4,6-Tetrachlorobiphenyl cis-Cyfluthrin_isomer2 0.0014019456316427092 2 +2,3',5',6-Tetrachlorobiphenyl cis-Cyfluthrin_isomer2 0.001117296525683451 1 +2,2',3,4',5-Pentachlorobiphenyl cis-Cyfluthrin_isomer2 0.00021510173833741482 1 +2,3,3',4,5-Pentachlorobiphenyl cis-Cyfluthrin_isomer2 0.000442819897349872 1 +3,3',4,5,5'-Pentachlorobiphenyl cis-Cyfluthrin_isomer2 0.00028592572069745747 1 +2,3,3',4,5,6-Hexachlorobiphenyl cis-Cyfluthrin_isomer2 0.0004881431813506673 2 +cis-Prallethrin cis-Cyfluthrin_isomer2 0.002220123357369386 3 +trans-Prallethrin cis-Cyfluthrin_isomer2 0.037664824416538525 12 +cis-Resmethrin cis-Cyfluthrin_isomer2 0.02871807054081071 15 +trans-Resmethrin cis-Cyfluthrin_isomer2 0.0018429818698026978 2 +cis-Tetramethrin cis-Cyfluthrin_isomer2 0.0052033706454857175 6 +trans-Tetramethrin cis-Cyfluthrin_isomer2 0.0070342195242616605 5 +Bifenthrin cis-Cyfluthrin_isomer2 0.0031005624039978155 3 +Fenpropathrin cis-Cyfluthrin_isomer2 0.05501953687700172 14 +cis-Phenothrin cis-Cyfluthrin_isomer2 0.006311293619441566 5 +trans-Phenothrin cis-Cyfluthrin_isomer2 0.0059490173092945475 6 +cis-Cyphenothrin cis-Cyfluthrin_isomer2 0.04654290256255628 21 +Flucythrinate_isomer1 cis-Cyfluthrin_isomer2 0.0702301145006989 20 +Flucythrinate_isomer2 cis-Cyfluthrin_isomer2 0.07839268097708234 15 +cis-Fenvalerate cis-Cyfluthrin_isomer2 0.038647218794160755 19 +trans-Fenvalerate cis-Cyfluthrin_isomer2 0.04742634902104044 26 +Deltamethrin cis-Cyfluthrin_isomer2 0.06540034799529876 34 +Chlorpyrifos oxon cis-Cyfluthrin_isomer2 0.0018028522795599583 3 +lambda-Cyhalothrin cis-Cyfluthrin_isomer2 0.30370605881410573 18 +Tefluthrin cis-Cyfluthrin_isomer2 0.019241124849666592 8 +Transfluthrin cis-Cyfluthrin_isomer2 0.021328391914682606 11 +cis-Permethrin cis-Cyfluthrin_isomer2 0.0364094799823164 11 +trans-Permethrin cis-Cyfluthrin_isomer2 0.03778010139169549 12 +cis-Allethrin cis-Cyfluthrin_isomer2 0.01076493881509002 5 +trans-Allethrin cis-Cyfluthrin_isomer2 0.04731224442380367 9 +cis-Cypermethrin_isomer1 cis-Cyfluthrin_isomer2 0.028151185399461254 23 +trans-Cypermethrin_isomer1 cis-Cyfluthrin_isomer2 0.013573335489337424 17 +cis-Cypermethrin_isomer2 cis-Cyfluthrin_isomer2 0.03640781513376886 31 +trans-Cypermethrin_isomer2 cis-Cyfluthrin_isomer2 0.04502700150326335 33 +cis-Cyfluthrin_isomer1 cis-Cyfluthrin_isomer2 0.041350087249133395 19 +trans-Cyfluthrin_isomer1 cis-Cyfluthrin_isomer2 0.06135143944831562 20 +cis-Cyfluthrin_isomer2 cis-Cyfluthrin_isomer2 1.0 87 +trans-Cyfluthrin_Isomer2 cis-Cyfluthrin_isomer2 0.04510981963196916 29 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin cis-Cyfluthrin_isomer2 0.006913857077271984 1 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin cis-Cyfluthrin_isomer2 0.010706464078040564 2 +Estragole cis-Cyfluthrin_isomer2 0.004394783483099114 4 +Benzyl cinnamate cis-Cyfluthrin_isomer2 0.0015805911841243764 3 +Benzyl salicylate cis-Cyfluthrin_isomer2 0.00011227066087380491 1 +Camphor cis-Cyfluthrin_isomer2 0.005926319710424498 2 +Eucalyptol cis-Cyfluthrin_isomer2 0.0013469017496556932 2 +Limonene cis-Cyfluthrin_isomer2 0.00017192968811251708 1 +Isomethyl-alpha-ionone cis-Cyfluthrin_isomer2 0.01219956025219407 1 +delta-Iraldeine cis-Cyfluthrin_isomer2 0.002071621384774734 5 +Safrole cis-Cyfluthrin_isomer2 0.0060098286591947405 3 +Cashmeran cis-Cyfluthrin_isomer2 0.004106020651114194 6 +Celestolide cis-Cyfluthrin_isomer2 0.006301405228036396 2 +Phantolide cis-Cyfluthrin_isomer2 0.0016290762390850121 3 +Iprovalicarb isomer 2 cis-Cyfluthrin_isomer2 0.00016324475572054622 1 +Propham cis-Cyfluthrin_isomer2 0.021956193241937157 1 +Thiobencarb cis-Cyfluthrin_isomer2 0.0032549186166274517 2 +Isoprocarb cis-Cyfluthrin_isomer2 0.0023080099833259924 1 +Linuron cis-Cyfluthrin_isomer2 0.009448765707633443 4 +Metobromuron cis-Cyfluthrin_isomer2 0.014384271971332664 3 +Monolinuron cis-Cyfluthrin_isomer2 0.007039130696818202 3 +Pirimicarb cis-Cyfluthrin_isomer2 0.0037459159526316414 3 +Benalaxyl cis-Cyfluthrin_isomer2 0.015625415939106678 12 +Benzoximate cis-Cyfluthrin_isomer2 0.01321130021882756 5 +Boscalid cis-Cyfluthrin_isomer2 0.03552423579377475 7 +Butafenacil cis-Cyfluthrin_isomer2 0.007504582203693869 5 +Myclobutanil cis-Cyfluthrin_isomer2 0.005169226012402356 5 +Oxadixyl cis-Cyfluthrin_isomer2 0.021374067593272563 7 +Picoxystrobin cis-Cyfluthrin_isomer2 0.05479211712827363 16 +Piperonyl butoxide cis-Cyfluthrin_isomer2 0.005893492511007413 9 +Terbumeton cis-Cyfluthrin_isomer2 0.005922906480003147 3 +Rotenone cis-Cyfluthrin_isomer2 0.06386681554381111 20 +Enilconazole cis-Cyfluthrin_isomer2 0.002639460418143608 3 +Bupirimate cis-Cyfluthrin_isomer2 0.01841938311642168 11 +Buprofezin cis-Cyfluthrin_isomer2 0.062070820557049565 13 +Carboxin cis-Cyfluthrin_isomer2 0.0014272179770020378 2 +Ethofumesate cis-Cyfluthrin_isomer2 0.007261506514689489 6 +Fenamidone cis-Cyfluthrin_isomer2 0.013560322081058994 12 +Perylene trans-Cyfluthrin_Isomer2 0.0057284317883735565 1 +Phenanthrene trans-Cyfluthrin_Isomer2 0.0009152135399725158 1 +Anthracene trans-Cyfluthrin_Isomer2 0.0011121535655823926 1 +Acenaphthene trans-Cyfluthrin_Isomer2 0.00019766235664414814 1 +Fluoranthene trans-Cyfluthrin_Isomer2 0.0008020282047574759 1 +Pyrene trans-Cyfluthrin_Isomer2 0.0008425074951576481 1 +para-Terphenyl trans-Cyfluthrin_Isomer2 0.0022153615967675884 2 +Benzo[b]naphtho[2,1-d]thiophene trans-Cyfluthrin_Isomer2 0.0016989640305752015 1 +Benzofluoranthene trans-Cyfluthrin_Isomer2 0.007634945528995187 1 +Benzo(k)fluoranthene trans-Cyfluthrin_Isomer2 0.0045282892377611645 1 +Dicofol trans-Cyfluthrin_Isomer2 0.0006042208870608913 1 +4-Methylbenzophenone trans-Cyfluthrin_Isomer2 0.000979051677615082 1 +2,4,6-Tribromophenol trans-Cyfluthrin_Isomer2 0.0003460628759717886 1 +2,6-Dichloro-4-nitroaniline trans-Cyfluthrin_Isomer2 0.00125202945793276 2 +1-Methylphenanthrene trans-Cyfluthrin_Isomer2 0.000210299304749085 1 +Triclosan trans-Cyfluthrin_Isomer2 0.002993307844591993 3 +Drometrizole trans-Cyfluthrin_Isomer2 0.00833499984873347 2 +Enzacamene trans-Cyfluthrin_Isomer2 0.011907368942191063 13 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol trans-Cyfluthrin_Isomer2 0.019284132054496375 11 +Octrizole trans-Cyfluthrin_Isomer2 0.018488175920757015 5 +1,2,7,9-Tetrachlorodibenzofuran trans-Cyfluthrin_Isomer2 0.0007986290986987625 1 +2,4,6-Trichlorobiphenyl trans-Cyfluthrin_Isomer2 0.004456202297773032 4 +beta-Hexachlorocyclohexane trans-Cyfluthrin_Isomer2 0.015028584488675521 6 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane trans-Cyfluthrin_Isomer2 0.004002864823059021 6 +Lindane trans-Cyfluthrin_Isomer2 0.00482967219010524 6 +delta-Hexachlorocyclohexane trans-Cyfluthrin_Isomer2 0.0033256398037457284 5 +epsilon-Hexachlorocyclohexane trans-Cyfluthrin_Isomer2 0.003223025199908355 5 +Pentachlorobenzene trans-Cyfluthrin_Isomer2 0.002404315502196167 1 +2,4'-Dichlorodiphenyldichloroethylene trans-Cyfluthrin_Isomer2 0.0011562642251994628 4 +2,4'-Dichlorodiphenyldichloroethane trans-Cyfluthrin_Isomer2 0.0036316998623170246 8 +2,4'-Dichlorodiphenyltrichloroethane trans-Cyfluthrin_Isomer2 0.0011412833242307266 2 +1,2,7,9-Tetrachlorodibenzo-p-dioxin trans-Cyfluthrin_Isomer2 0.0014703361585723359 1 +2,4,4'-Trichlorobiphenyl trans-Cyfluthrin_Isomer2 0.004295429786916825 5 +2,2',4,5,5'-Pentachlorobiphenyl trans-Cyfluthrin_Isomer2 0.00012467903865016918 1 +2,2',4,4',5,5'-Hexachlorobiphenyl trans-Cyfluthrin_Isomer2 0.0007722778329138658 2 +2,2',5,5'-Tetrachlorobiphenyl trans-Cyfluthrin_Isomer2 0.0007032371569770416 3 +2,3',4,6-Tetrachlorobiphenyl trans-Cyfluthrin_Isomer2 0.0005748551931079619 2 +2,3',5',6-Tetrachlorobiphenyl trans-Cyfluthrin_Isomer2 0.0003801039424022657 1 +2,3,3',4,5,6-Hexachlorobiphenyl trans-Cyfluthrin_Isomer2 0.0003248798759879069 2 +cis-Prallethrin trans-Cyfluthrin_Isomer2 0.0013587727046320513 4 +trans-Prallethrin trans-Cyfluthrin_Isomer2 0.04684630597210184 11 +cis-Resmethrin trans-Cyfluthrin_Isomer2 0.020447594571578555 15 +trans-Resmethrin trans-Cyfluthrin_Isomer2 0.00034187486885096035 2 +cis-Tetramethrin trans-Cyfluthrin_Isomer2 0.016658813092193626 9 +trans-Tetramethrin trans-Cyfluthrin_Isomer2 0.017918024196362032 8 +Bifenthrin trans-Cyfluthrin_Isomer2 0.010356294439350579 6 +Fenpropathrin trans-Cyfluthrin_Isomer2 0.027533459158149903 9 +cis-Phenothrin trans-Cyfluthrin_Isomer2 0.00010295104276116972 1 +cis-Cyphenothrin trans-Cyfluthrin_Isomer2 0.1418605769240884 19 +Flucythrinate_isomer1 trans-Cyfluthrin_Isomer2 0.024730772499088966 21 +Flucythrinate_isomer2 trans-Cyfluthrin_Isomer2 0.015890973924154436 17 +cis-Fenvalerate trans-Cyfluthrin_Isomer2 0.04981204053756007 22 +trans-Fenvalerate trans-Cyfluthrin_Isomer2 0.055415214061762946 27 +Deltamethrin trans-Cyfluthrin_Isomer2 0.0682798425494421 40 +Chlorpyrifos oxon trans-Cyfluthrin_Isomer2 0.003169787452203965 4 +lambda-Cyhalothrin trans-Cyfluthrin_Isomer2 0.020044489469728224 16 +Tefluthrin trans-Cyfluthrin_Isomer2 0.05138087988859834 12 +Transfluthrin trans-Cyfluthrin_Isomer2 0.01609180399012622 12 +cis-Permethrin trans-Cyfluthrin_Isomer2 0.06598064349199134 9 +trans-Permethrin trans-Cyfluthrin_Isomer2 0.07409325196128927 11 +cis-Allethrin trans-Cyfluthrin_Isomer2 0.013066068596151758 2 +trans-Allethrin trans-Cyfluthrin_Isomer2 0.11355789834276933 9 +cis-Cypermethrin_isomer1 trans-Cyfluthrin_Isomer2 0.04038332281460292 29 +trans-Cypermethrin_isomer1 trans-Cyfluthrin_Isomer2 0.052177680214801424 26 +cis-Cypermethrin_isomer2 trans-Cyfluthrin_Isomer2 0.053864187552201966 34 +trans-Cypermethrin_isomer2 trans-Cyfluthrin_Isomer2 0.07479144005129584 45 +cis-Cyfluthrin_isomer1 trans-Cyfluthrin_Isomer2 0.05006241437606306 24 +trans-Cyfluthrin_isomer1 trans-Cyfluthrin_Isomer2 0.05390250680229035 30 +cis-Cyfluthrin_isomer2 trans-Cyfluthrin_Isomer2 0.04510981963196916 29 +trans-Cyfluthrin_Isomer2 trans-Cyfluthrin_Isomer2 1.0 102 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin trans-Cyfluthrin_Isomer2 0.0008218282353834337 3 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin trans-Cyfluthrin_Isomer2 0.0002369931366283095 2 +Estragole trans-Cyfluthrin_Isomer2 0.0027931430271667984 4 +Benzyl benzoate trans-Cyfluthrin_Isomer2 0.0006011090253625821 2 +Benzyl cinnamate trans-Cyfluthrin_Isomer2 0.004483552901167823 5 +Camphor trans-Cyfluthrin_Isomer2 0.006158105819397014 4 +Eucalyptol trans-Cyfluthrin_Isomer2 0.004150646348184239 6 +Coumarin trans-Cyfluthrin_Isomer2 0.00014194106651877533 1 +Limonene trans-Cyfluthrin_Isomer2 0.0036700469861672986 2 +Isomethyl-alpha-ionone trans-Cyfluthrin_Isomer2 0.01566965523740245 4 +delta-Iraldeine trans-Cyfluthrin_Isomer2 0.016547727933475524 7 +Safrole trans-Cyfluthrin_Isomer2 0.0020403919393158134 3 +Cashmeran trans-Cyfluthrin_Isomer2 0.008275359796901664 10 +Celestolide trans-Cyfluthrin_Isomer2 0.011611471103683147 6 +Phantolide trans-Cyfluthrin_Isomer2 0.007453065698396423 7 +Iprovalicarb isomer 2 trans-Cyfluthrin_Isomer2 0.001585013858550795 1 +Propham trans-Cyfluthrin_Isomer2 0.0065012055263816045 3 +Propoxur trans-Cyfluthrin_Isomer2 0.0016822518341005415 1 +Thiobencarb trans-Cyfluthrin_Isomer2 0.00016656479548227398 1 +Isoprocarb trans-Cyfluthrin_Isomer2 0.002455239429859913 2 +Linuron trans-Cyfluthrin_Isomer2 0.009641236628492419 7 +Metobromuron trans-Cyfluthrin_Isomer2 0.010632031996992088 4 +Monolinuron trans-Cyfluthrin_Isomer2 0.015199451421259842 6 +Pirimicarb trans-Cyfluthrin_Isomer2 0.004071313128892921 4 +Benalaxyl trans-Cyfluthrin_Isomer2 0.0029851373392987264 3 +Benzoximate trans-Cyfluthrin_Isomer2 0.03712867401059896 8 +Boscalid trans-Cyfluthrin_Isomer2 0.10624362004600992 8 +Butafenacil trans-Cyfluthrin_Isomer2 0.002965232890159789 3 +Myclobutanil trans-Cyfluthrin_Isomer2 0.007080838423572243 10 +Oxadixyl trans-Cyfluthrin_Isomer2 0.03146078786624524 6 +Picoxystrobin trans-Cyfluthrin_Isomer2 0.17058233412716656 21 +Piperonyl butoxide trans-Cyfluthrin_Isomer2 0.025247060247147478 8 +Terbumeton trans-Cyfluthrin_Isomer2 0.007835385354702 6 +Rotenone trans-Cyfluthrin_Isomer2 0.08097112950004505 18 +Enilconazole trans-Cyfluthrin_Isomer2 0.007016072933197281 4 +Acibenzolar-S-methyl trans-Cyfluthrin_Isomer2 0.0013558067554652583 3 +Bupirimate trans-Cyfluthrin_Isomer2 0.01363486486264033 9 +Buprofezin trans-Cyfluthrin_Isomer2 0.056379104540522106 19 +Carboxin trans-Cyfluthrin_Isomer2 0.001305985629147412 4 +Ethofumesate trans-Cyfluthrin_Isomer2 0.0010150525477232038 4 +Fenamidone trans-Cyfluthrin_Isomer2 0.012723588396856826 11 +Perylene 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.35713628898895355 2 +Phenanthrene 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.3078456928786904 4 +Anthracene 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.32217778463769564 4 +Acenaphthene 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.21540071873115538 2 +Fluoranthene 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.3462464409839881 2 +Pyrene 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.33532105935713186 2 +para-Terphenyl 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.26808111989800976 2 +Benzo[b]naphtho[2,1-d]thiophene 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.29226030712039286 8 +2,3-Benzofluorene 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.07061353935065755 2 +Benzofluoranthene 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.3373907641561572 1 +Benzo(k)fluoranthene 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.34948894433779115 2 +Indeno[1,2,3-cd]pyrene 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.3043586482249086 3 +Dibenzanthracene 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.3008604992737828 2 +Benzophenone 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.023057630203106614 2 +4-Methylbenzophenone 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.007030907391875099 4 +2,4,6-Tribromophenol 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.0010331134229019897 3 +2,6-Dichloro-4-nitroaniline 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.0076627523356734 9 +1-Methylphenanthrene 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.13999589515766786 2 +Triclosan 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.07056173720850335 17 +Drometrizole 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.024241921238725754 4 +Enzacamene 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.009550340054527822 8 +1,2,7,9-Tetrachlorodibenzofuran 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.33246608109606446 18 +2,2',3,4,5,5',6-Heptachlorobiphenyl 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.07049335012357077 28 +2,4,6-Trichlorobiphenyl 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.040993061247242876 13 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.056821615879514016 25 +Mirex 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.005812069727455969 8 +beta-Hexachlorocyclohexane 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.00415725835768884 3 +Pentachlorobenzene 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.08041278670337282 13 +Hexachlorobenzene 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.07609619232569965 9 +2,4'-Dichlorodiphenyldichloroethylene 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.03339073064906708 13 +2,4'-Dichlorodiphenyldichloroethane 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.05633869987590883 13 +2,4'-Dichlorodiphenyltrichloroethane 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.009561861464259776 11 +1,2,7,9-Tetrachlorodibenzo-p-dioxin 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.3868935163639903 21 +2,4,4'-Trichlorobiphenyl 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.0305475773577963 10 +2,2',4,5,5'-Pentachlorobiphenyl 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.06689970121855683 17 +2,3',4,4',5-Pentachlorobiphenyl 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.03517353654388164 13 +2,2',3,4,4',5'-Hexachlorobiphenyl 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.061669872535823615 23 +2,2',4,4',5,5'-Hexachlorobiphenyl 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.02505382806957085 23 +2,2',3,4,4',5,5'-Heptachlorobiphenyl 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.07253467161555568 37 +2,2',5,5'-Tetrachlorobiphenyl 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.07462912254091043 14 +2,3',4,6-Tetrachlorobiphenyl 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.03735099391664553 13 +2,3',5',6-Tetrachlorobiphenyl 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.04667868122047747 12 +2,2',3,4',5-Pentachlorobiphenyl 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.07647763411080956 16 +2,3,3',4,5-Pentachlorobiphenyl 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.0377613253418513 12 +3,3',4,5,5'-Pentachlorobiphenyl 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.035240647662392315 13 +2,3',4,4',5',6-Hexachlorobiphenyl 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.04663850347413299 25 +2,3,3',4,5,6-Hexachlorobiphenyl 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.04435076533361267 23 +2,3,3',4',5',6-Hexachlorobiphenyl 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.04475719591989892 25 +2,3,3',4',5,6-Hexachlorobiphenyl 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.03106024907262832 16 +2,3,3',4',5,5',6-Heptachlorobiphenyl 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.049076934209698615 34 +cis-Prallethrin 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.033080734203067105 13 +trans-Prallethrin 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.010505713463362515 5 +cis-Resmethrin 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.0007075549559427615 1 +trans-Resmethrin 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.019908021958920937 9 +cis-Tetramethrin 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.023170626916399335 6 +trans-Tetramethrin 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.026259410755151466 4 +Fenpropathrin 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.0007779203115539004 1 +cis-Phenothrin 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.014561731522190311 11 +trans-Phenothrin 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.012934865416991442 10 +Deltamethrin 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.0017413718567963015 4 +Chlorpyrifos oxon 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.037133687686658895 19 +Transfluthrin 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.005331692580455591 3 +cis-Permethrin 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.0070109756476131055 5 +trans-Permethrin 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.0073070523245374035 5 +cis-Allethrin 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.018561494202323243 10 +trans-Allethrin 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.011788374129214742 8 +cis-Cypermethrin_isomer1 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.005227607498634747 9 +trans-Cypermethrin_isomer1 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.007639917052666798 7 +cis-Cypermethrin_isomer2 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.00457778529861721 9 +trans-Cypermethrin_isomer2 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.008655893296413131 11 +cis-Cyfluthrin_isomer1 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.04587905717248345 5 +trans-Cyfluthrin_isomer1 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.04120569807930349 3 +cis-Cyfluthrin_isomer2 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.006913857077271984 1 +trans-Cyfluthrin_Isomer2 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.0008218282353834337 3 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 1.0 82 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.8675042695986278 49 +Estragole 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.06969744509526632 6 +Benzyl benzoate 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.0003434904781363489 1 +Benzyl cinnamate 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.007464567951620101 4 +Camphor 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.03620515461713775 4 +Eucalyptol 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.12821643645050124 5 +Coumarin 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.004351745209231564 3 +Limonene 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.002534926685280242 2 +Isomethyl-alpha-ionone 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.0018425595462554095 2 +delta-Iraldeine 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.0004654580603716261 2 +Safrole 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.05233527467847245 6 +Cashmeran 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.024557179728475733 7 +Celestolide 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.00041221298296885997 1 +Phantolide 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.005672245258511497 3 +Iprovalicarb isomer 2 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.009115505429007319 6 +Propham 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.018453613522648384 3 +Propoxur 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.00019829937533264724 1 +Pyraclostrobin 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.00010197346559943426 1 +Thiobencarb 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.005841860314191904 4 +Isoprocarb 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.004127686574085871 4 +Linuron 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.08835573997383238 15 +Metobromuron 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.05728050638525074 6 +Monolinuron 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.07313484543776518 11 +Benalaxyl 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.009671189100580535 3 +Benzoximate 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.006984621345711361 4 +Boscalid 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.014814933772277683 5 +Oxadixyl 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.00017884747635436152 1 +Picoxystrobin 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.0304238790904061 6 +Terbumeton 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.001553680121440443 3 +Rotenone 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.0006281384809134195 3 +Enilconazole 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.010073812974123507 9 +Bupirimate 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.012032231218809314 3 +Buprofezin 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.0010618340870860638 2 +Carboxin 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.0027330265356946366 2 +Ethofumesate 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.008162864613404874 3 +Fenamidone 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.0014932550806373572 2 +Perylene 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.6004738760543434 4 +Phenanthrene 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.4893991318739243 6 +Anthracene 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.5090290644035408 6 +Acenaphthene 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.3561244857685353 5 +Fluoranthene 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.5610970984892656 4 +Pyrene 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.5452884458309974 4 +para-Terphenyl 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.5077238491861176 4 +Benzo[b]naphtho[2,1-d]thiophene 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.43475733358338764 7 +2,3-Benzofluorene 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.12126645614408274 4 +Benzofluoranthene 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.5183088717983919 2 +Benzo(k)fluoranthene 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.5928069546592318 4 +Indeno[1,2,3-cd]pyrene 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.5238619570008933 5 +Dibenzanthracene 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.5396603811737175 4 +Benzophenone 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.03576124722204049 2 +4-Methylbenzophenone 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.005066700148817987 3 +2,4,6-Tribromophenol 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.004526226422486214 8 +2,6-Dichloro-4-nitroaniline 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.0065954876485367535 10 +1-Methylphenanthrene 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.24240399668235427 4 +Triclosan 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.06657999437666465 19 +Drometrizole 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.02545320781084804 4 +Enzacamene 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.003971484411813658 6 +1,2,7,9-Tetrachlorodibenzofuran 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.18665359484999702 15 +2,2',3,4,5,5',6-Heptachlorobiphenyl 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.0477057685468839 34 +2,4,6-Trichlorobiphenyl 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.030408367308178353 12 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.06746613451140089 38 +Mirex 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.02142149584974068 13 +Pentachlorobenzene 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.07110336505491692 14 +Hexachlorobenzene 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.03767910784656636 11 +2,4'-Dichlorodiphenyldichloroethylene 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.030245184309627166 9 +2,4'-Dichlorodiphenyldichloroethane 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.06625563425324443 13 +2,4'-Dichlorodiphenyltrichloroethane 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.015396936031453734 12 +1,2,7,9-Tetrachlorodibenzo-p-dioxin 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.21501365557792362 22 +2,4,4'-Trichlorobiphenyl 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.024413808367954034 10 +2,2',4,5,5'-Pentachlorobiphenyl 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.04949901377400534 20 +2,3',4,4',5-Pentachlorobiphenyl 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.04090533415224805 15 +2,2',3,4,4',5'-Hexachlorobiphenyl 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.07320290281702402 27 +2,2',4,4',5,5'-Hexachlorobiphenyl 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.07259426297081495 31 +2,2',3,4,4',5,5'-Heptachlorobiphenyl 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.06495039281321137 45 +2,2',5,5'-Tetrachlorobiphenyl 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.04867744180824613 14 +2,3',4,6-Tetrachlorobiphenyl 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.03391024813090513 13 +2,3',5',6-Tetrachlorobiphenyl 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.038279948011862706 12 +2,2',3,4',5-Pentachlorobiphenyl 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.055580812026557104 22 +2,3,3',4,5-Pentachlorobiphenyl 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.03958395513666824 15 +3,3',4,5,5'-Pentachlorobiphenyl 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.04172808047114822 15 +2,3',4,4',5',6-Hexachlorobiphenyl 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.07063830099739724 30 +2,3,3',4,5,6-Hexachlorobiphenyl 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.06802423009532912 32 +2,3,3',4',5',6-Hexachlorobiphenyl 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.06864908363137463 30 +2,3,3',4',5,6-Hexachlorobiphenyl 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.044798286026214995 20 +2,3,3',4',5,5',6-Heptachlorobiphenyl 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.04474656661838183 42 +cis-Prallethrin 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.02138550639731253 8 +trans-Prallethrin 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.0028467821723110616 4 +cis-Resmethrin 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.0002216785845048378 1 +trans-Resmethrin 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.015508469685591707 11 +cis-Tetramethrin 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.023507345894610412 7 +trans-Tetramethrin 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.020948622220987253 3 +Fenpropathrin 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.00024372421120711008 1 +cis-Phenothrin 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.006605648759194206 12 +trans-Phenothrin 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.0050928365384200315 9 +Deltamethrin 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.0009451531538015123 4 +Chlorpyrifos oxon 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.05589526538908995 23 +Transfluthrin 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.010473476564025088 4 +cis-Allethrin 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.002752012711103064 7 +trans-Allethrin 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.0029979805754820573 4 +cis-Cypermethrin_isomer1 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.00045891853050100646 4 +trans-Cypermethrin_isomer1 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.0002767954146543584 3 +cis-Cypermethrin_isomer2 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.0019970249719945977 8 +trans-Cypermethrin_isomer2 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.004823454425853219 10 +cis-Cyfluthrin_isomer2 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.010706464078040564 2 +trans-Cyfluthrin_Isomer2 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.0002369931366283095 2 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.8675042695986278 49 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 1.0 106 +Estragole 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.061590185984575004 4 +Benzyl benzoate 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.00014171545095188642 1 +Benzyl cinnamate 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.003262681508021608 4 +Camphor 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.011265975980535867 3 +Eucalyptol 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.057372697352236955 4 +Coumarin 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.0003830957909620951 2 +Limonene 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.001906002155352435 2 +Isomethyl-alpha-ionone 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.000727551602869824 1 +delta-Iraldeine 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.0002580350226233829 2 +Safrole 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.033360691942959285 5 +Cashmeran 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.009165219373309861 5 +Phantolide 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.0011980031015474811 1 +Iprovalicarb isomer 2 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.005166523195326205 4 +Propham 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.006334299939544428 3 +Pyraclostrobin 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.00012095022555101086 1 +Thiobencarb 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.002176489838322298 4 +Isoprocarb 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.0014810394684623687 2 +Linuron 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.046706192017792594 17 +Metobromuron 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.024773924964690643 9 +Monolinuron 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.0363576374983543 13 +Benalaxyl 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.004583193350796727 3 +Benzoximate 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.0039830029746825805 2 +Boscalid 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.0077230463940802675 5 +Oxadixyl 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.00802400935793164 2 +Picoxystrobin 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.022950068293858865 5 +Terbumeton 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.00014866576475458385 1 +Rotenone 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.002084805752517195 4 +Enilconazole 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.007838925833408134 7 +Bupirimate 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.0025098965498823495 1 +Buprofezin 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.00018202787782330818 1 +Carboxin 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.0018712398604648658 2 +Ethofumesate 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.0027788573537559235 1 +Fenamidone 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.007463259062288398 4 +Perylene Estragole 0.1274354945159494 3 +Phenanthrene Estragole 0.28560499224390545 3 +Anthracene Estragole 0.2692668195491772 4 +Acenaphthene Estragole 0.5902898198291777 2 +Fluoranthene Estragole 0.30542884395682834 2 +Pyrene Estragole 0.3354831298071579 1 +para-Terphenyl Estragole 0.31514837168960846 8 +Benzo[b]naphtho[2,1-d]thiophene Estragole 0.3817050271825772 10 +2,3-Benzofluorene Estragole 0.6573348069154292 4 +Benzofluoranthene Estragole 0.03009698662331253 4 +Benzo(k)fluoranthene Estragole 0.13023807237796825 4 +Indeno[1,2,3-cd]pyrene Estragole 0.1659372712237456 1 +Dibenzanthracene Estragole 0.09721314231717013 4 +Benzophenone Estragole 0.3058771997362749 6 +4-Methylbenzophenone Estragole 0.08983267238561103 9 +2,4,6-Tribromophenol Estragole 0.007652663038239494 1 +2,6-Dichloro-4-nitroaniline Estragole 0.05540582767889905 10 +1-Methylphenanthrene Estragole 0.6039565614236004 8 +Triclosan Estragole 0.0607080317891578 2 +Drometrizole Estragole 0.5038740221337515 10 +Enzacamene Estragole 0.17535858389750497 23 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Estragole 0.1334221384771872 8 +Octrizole Estragole 0.17426935219363457 4 +1,2,7,9-Tetrachlorodibenzofuran Estragole 0.02169677139199497 3 +2,2',3,4,5,5',6-Heptachlorobiphenyl Estragole 0.19678368419463088 6 +2,4,6-Trichlorobiphenyl Estragole 0.035106511898456455 5 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Estragole 0.04311864653920811 6 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Estragole 0.00033900973952177035 1 +Lindane Estragole 0.00042663643184484286 1 +delta-Hexachlorocyclohexane Estragole 0.0004496677134430681 1 +epsilon-Hexachlorocyclohexane Estragole 0.0004045318020243896 1 +Pentachlorobenzene Estragole 0.22492191585198343 6 +Hexachlorobenzene Estragole 0.2816264496832031 4 +2,4'-Dichlorodiphenyldichloroethylene Estragole 0.016550847055602343 2 +2,4'-Dichlorodiphenyldichloroethane Estragole 0.00010686292633445415 1 +2,4'-Dichlorodiphenyltrichloroethane Estragole 0.00018908101574454427 1 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Estragole 0.101953911963527 4 +2,4,4'-Trichlorobiphenyl Estragole 0.009184530319275795 1 +2,2',4,5,5'-Pentachlorobiphenyl Estragole 0.13016331545599624 5 +2,3',4,4',5-Pentachlorobiphenyl Estragole 0.008193672576698213 2 +2,2',3,4,4',5'-Hexachlorobiphenyl Estragole 0.10269885809881901 5 +2,2',4,4',5,5'-Hexachlorobiphenyl Estragole 0.04950556355527556 5 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Estragole 0.11923273736056167 6 +2,2',5,5'-Tetrachlorobiphenyl Estragole 0.13533567773045405 5 +2,3',4,6-Tetrachlorobiphenyl Estragole 0.03389042322507666 3 +2,3',5',6-Tetrachlorobiphenyl Estragole 0.05389864280461267 3 +2,2',3,4',5-Pentachlorobiphenyl Estragole 0.16266014868989426 5 +2,3,3',4,5-Pentachlorobiphenyl Estragole 0.010270043488002723 1 +3,3',4,5,5'-Pentachlorobiphenyl Estragole 0.0025911332351989565 1 +2,3',4,4',5',6-Hexachlorobiphenyl Estragole 0.044083628449331155 4 +2,3,3',4,5,6-Hexachlorobiphenyl Estragole 0.03075646633429548 5 +2,3,3',4',5',6-Hexachlorobiphenyl Estragole 0.03643049252258748 4 +2,3,3',4',5,6-Hexachlorobiphenyl Estragole 0.009696854894270624 2 +2,3,3',4',5,5',6-Heptachlorobiphenyl Estragole 0.03640356889093336 4 +trans-Prallethrin Estragole 0.002127049413862437 3 +cis-Resmethrin Estragole 0.0005396116797134583 1 +trans-Resmethrin Estragole 0.00012762274829160439 1 +cis-Tetramethrin Estragole 0.002025983271315934 2 +Fenpropathrin Estragole 0.006581196610616871 3 +Deltamethrin Estragole 0.005216282156917273 5 +Chlorpyrifos oxon Estragole 0.004333579390288365 4 +Transfluthrin Estragole 0.019568910415366937 3 +cis-Allethrin Estragole 0.0006807641208460909 1 +trans-Allethrin Estragole 0.0005174405249266227 2 +cis-Cypermethrin_isomer2 Estragole 0.0006960669997992593 2 +trans-Cypermethrin_isomer2 Estragole 0.0020005520630751814 4 +cis-Cyfluthrin_isomer1 Estragole 0.0003721822384763184 2 +cis-Cyfluthrin_isomer2 Estragole 0.004394783483099114 4 +trans-Cyfluthrin_Isomer2 Estragole 0.0027931430271667984 4 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Estragole 0.06969744509526632 6 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Estragole 0.061590185984575004 4 +Estragole Estragole 1.0 27 +Benzyl benzoate Estragole 0.025538418421461276 4 +Benzyl cinnamate Estragole 0.057527385507322594 6 +Camphor Estragole 0.40050229469228343 14 +Eucalyptol Estragole 0.1685514689423342 17 +Coumarin Estragole 0.17301995785953123 4 +Limonene Estragole 0.4044458925628895 16 +Isomethyl-alpha-ionone Estragole 0.16361540906657548 7 +delta-Iraldeine Estragole 0.028557191191956727 12 +Safrole Estragole 0.5499282370958044 15 +Cashmeran Estragole 0.2830354957610079 19 +Celestolide Estragole 0.18119902011139116 9 +Phantolide Estragole 0.17794653016188336 11 +Propham Estragole 0.02119445084130981 4 +Propoxur Estragole 0.039846256298910476 4 +Thiobencarb Estragole 0.029613826497610515 3 +Isoprocarb Estragole 0.059022956262036325 8 +Linuron Estragole 0.017925536945550394 8 +Metobromuron Estragole 0.011701742060946402 6 +Monolinuron Estragole 0.0033381013917487073 2 +Pirimicarb Estragole 0.028565421918861463 3 +Benalaxyl Estragole 0.007853956177196432 3 +Boscalid Estragole 0.014587021318553668 3 +Myclobutanil Estragole 0.030841359783548555 5 +Oxadixyl Estragole 0.019659736003692137 3 +Picoxystrobin Estragole 0.06239751474906481 2 +Terbumeton Estragole 0.1975667719653508 13 +Enilconazole Estragole 0.003361949692075206 2 +Acibenzolar-S-methyl Estragole 0.00034348138684641945 1 +Bupirimate Estragole 0.08714303215187369 4 +Buprofezin Estragole 0.03030136314390304 4 +Carboxin Estragole 0.00831638901819115 3 +Ethofumesate Estragole 0.0048181099895277975 1 +Fenamidone Estragole 0.1412047674540015 8 +para-Terphenyl Benzyl benzoate 0.003579270757676578 2 +Benzo[b]naphtho[2,1-d]thiophene Benzyl benzoate 0.08188946942656125 5 +2,3-Benzofluorene Benzyl benzoate 0.0044858758064082295 1 +Benzophenone Benzyl benzoate 0.020371889233062462 4 +4-Methylbenzophenone Benzyl benzoate 0.03909095251332548 4 +2,6-Dichloro-4-nitroaniline Benzyl benzoate 0.04314064798796677 4 +1-Methylphenanthrene Benzyl benzoate 0.00023952310072943773 1 +Drometrizole Benzyl benzoate 0.0253813652570225 6 +Enzacamene Benzyl benzoate 0.06640084948816362 15 +1,2,7,9-Tetrachlorodibenzofuran Benzyl benzoate 0.0010580259333000494 1 +2,4,6-Trichlorobiphenyl Benzyl benzoate 0.0012682294799322583 2 +beta-Hexachlorocyclohexane Benzyl benzoate 0.010180124890461084 4 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Benzyl benzoate 0.03471146256332136 6 +Lindane Benzyl benzoate 0.03681031919418442 7 +delta-Hexachlorocyclohexane Benzyl benzoate 0.0338116792934244 6 +epsilon-Hexachlorocyclohexane Benzyl benzoate 0.04155705405200201 6 +2,4'-Dichlorodiphenyldichloroethane Benzyl benzoate 0.017960900227330292 3 +2,4,4'-Trichlorobiphenyl Benzyl benzoate 0.0004844349645397291 1 +2,3',4,4',5-Pentachlorobiphenyl Benzyl benzoate 0.0005384750894438463 1 +2,2',3,4,4',5'-Hexachlorobiphenyl Benzyl benzoate 0.00019616311948038076 1 +2,2',4,4',5,5'-Hexachlorobiphenyl Benzyl benzoate 0.018630768924663473 2 +2,2',5,5'-Tetrachlorobiphenyl Benzyl benzoate 0.0002008400310938734 1 +2,3',5',6-Tetrachlorobiphenyl Benzyl benzoate 0.0002387426858543849 1 +2,3,3',4,5,6-Hexachlorobiphenyl Benzyl benzoate 0.0070274426367093815 1 +cis-Prallethrin Benzyl benzoate 0.005719636457352667 3 +trans-Prallethrin Benzyl benzoate 0.0047553076771636735 2 +trans-Resmethrin Benzyl benzoate 0.00020303789155360898 1 +cis-Tetramethrin Benzyl benzoate 0.0028042720985656474 3 +Fenpropathrin Benzyl benzoate 0.002878308744923155 1 +cis-Phenothrin Benzyl benzoate 0.0001361500807377192 1 +trans-Phenothrin Benzyl benzoate 0.00015211497223334677 1 +cis-Cyphenothrin Benzyl benzoate 0.0012012594463659133 1 +cis-Fenvalerate Benzyl benzoate 0.00017166234292211082 1 +Deltamethrin Benzyl benzoate 0.001069844020423667 2 +Chlorpyrifos oxon Benzyl benzoate 0.07526734055001803 5 +lambda-Cyhalothrin Benzyl benzoate 0.0029132334992115214 1 +Transfluthrin Benzyl benzoate 0.002556639285106625 1 +cis-Permethrin Benzyl benzoate 0.0004957415075768704 1 +trans-Permethrin Benzyl benzoate 0.0004057401592098752 1 +cis-Allethrin Benzyl benzoate 0.006297385548384457 2 +trans-Allethrin Benzyl benzoate 0.0012340671392359337 2 +cis-Cypermethrin_isomer1 Benzyl benzoate 0.000518143342820456 2 +trans-Cypermethrin_isomer1 Benzyl benzoate 0.00035152835469237425 1 +cis-Cypermethrin_isomer2 Benzyl benzoate 0.0029176544426268184 4 +trans-Cypermethrin_isomer2 Benzyl benzoate 0.0010927703324870638 2 +trans-Cyfluthrin_isomer1 Benzyl benzoate 0.0003845615185196657 1 +trans-Cyfluthrin_Isomer2 Benzyl benzoate 0.0006011090253625821 2 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Benzyl benzoate 0.0003434904781363489 1 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Benzyl benzoate 0.00014171545095188642 1 +Estragole Benzyl benzoate 0.025538418421461276 4 +Benzyl benzoate Benzyl benzoate 1.0 19 +Benzyl cinnamate Benzyl benzoate 0.5156456083781976 15 +Benzyl salicylate Benzyl benzoate 0.025534434752741305 2 +Camphor Benzyl benzoate 0.014814303536204047 4 +Eucalyptol Benzyl benzoate 0.03290688830393897 7 +Coumarin Benzyl benzoate 0.00018804389875327784 1 +Limonene Benzyl benzoate 0.08060522670607632 4 +delta-Iraldeine Benzyl benzoate 0.0019310377302942149 2 +Safrole Benzyl benzoate 0.004128196363972208 4 +Cashmeran Benzyl benzoate 0.012992930241527714 7 +Celestolide Benzyl benzoate 0.0003131094873878507 2 +Phantolide Benzyl benzoate 0.0021935441432074858 1 +Propham Benzyl benzoate 0.00043295532951578814 1 +Isoprocarb Benzyl benzoate 0.0007091132613572448 1 +Linuron Benzyl benzoate 0.081172800050816 8 +Metobromuron Benzyl benzoate 0.0015721567883624765 4 +Monolinuron Benzyl benzoate 0.006730879468682073 3 +Pirimicarb Benzyl benzoate 0.00458253827586321 1 +Benalaxyl Benzyl benzoate 0.04788150373556232 4 +Boscalid Benzyl benzoate 0.0015535765663039801 1 +Myclobutanil Benzyl benzoate 0.20317998923941138 9 +Oxadixyl Benzyl benzoate 0.02715056500430196 3 +Picoxystrobin Benzyl benzoate 0.0021030201372739797 3 +Terbumeton Benzyl benzoate 0.0011484851903641917 2 +Enilconazole Benzyl benzoate 0.2768448097404112 8 +Acibenzolar-S-methyl Benzyl benzoate 0.013564300480897833 2 +Bupirimate Benzyl benzoate 0.11176781714869997 4 +Buprofezin Benzyl benzoate 0.018308380986593067 3 +Carboxin Benzyl benzoate 0.008739485018691606 4 +Ethofumesate Benzyl benzoate 0.19986348315921174 5 +Fenamidone Benzyl benzoate 0.003501755080485208 3 +Phenanthrene Benzyl cinnamate 0.0022384718688130416 1 +Anthracene Benzyl cinnamate 0.0023993773533203004 1 +Acenaphthene Benzyl cinnamate 0.0006066495794362398 1 +para-Terphenyl Benzyl cinnamate 0.0020066180679928817 2 +Benzo[b]naphtho[2,1-d]thiophene Benzyl cinnamate 0.23906449841817182 5 +Benzophenone Benzyl cinnamate 0.0066721002114815495 3 +4-Methylbenzophenone Benzyl cinnamate 0.023917245329784755 4 +2,6-Dichloro-4-nitroaniline Benzyl cinnamate 0.1105082116018659 6 +Triclosan Benzyl cinnamate 0.0017936085201419464 2 +Drometrizole Benzyl cinnamate 0.09235215964851441 10 +Enzacamene Benzyl cinnamate 0.08847212248913404 26 +Octrizole Benzyl cinnamate 0.00020301989072542717 1 +1,2,7,9-Tetrachlorodibenzofuran Benzyl cinnamate 0.016431480353882092 3 +2,2',3,4,5,5',6-Heptachlorobiphenyl Benzyl cinnamate 0.0009030025319498322 1 +2,4,6-Trichlorobiphenyl Benzyl cinnamate 0.01307961580264265 6 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Benzyl cinnamate 0.00025062032554024527 1 +beta-Hexachlorocyclohexane Benzyl cinnamate 0.030336087661463704 13 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Benzyl cinnamate 0.04876585861853895 12 +Lindane Benzyl cinnamate 0.052818861929891534 13 +delta-Hexachlorocyclohexane Benzyl cinnamate 0.04509397502635373 11 +epsilon-Hexachlorocyclohexane Benzyl cinnamate 0.0539905256376643 11 +Pentachlorobenzene Benzyl cinnamate 0.0017896406744342629 1 +Hexachlorobenzene Benzyl cinnamate 0.0019381248885214453 1 +2,4'-Dichlorodiphenyldichloroethylene Benzyl cinnamate 0.0007410506314901752 2 +2,4'-Dichlorodiphenyldichloroethane Benzyl cinnamate 0.04939287877197562 8 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Benzyl cinnamate 0.014776084602451884 3 +2,4,4'-Trichlorobiphenyl Benzyl cinnamate 0.004240357040548474 3 +2,2',4,5,5'-Pentachlorobiphenyl Benzyl cinnamate 0.0012085908366448299 1 +2,2',3,4,4',5'-Hexachlorobiphenyl Benzyl cinnamate 0.0007122975877855243 1 +2,2',4,4',5,5'-Hexachlorobiphenyl Benzyl cinnamate 0.03489598752448985 2 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Benzyl cinnamate 0.0006618505531315114 1 +2,2',5,5'-Tetrachlorobiphenyl Benzyl cinnamate 0.0019800526919533192 1 +2,3',4,6-Tetrachlorobiphenyl Benzyl cinnamate 0.0004454620339514838 1 +2,3',5',6-Tetrachlorobiphenyl Benzyl cinnamate 0.0007758773030103196 1 +2,2',3,4',5-Pentachlorobiphenyl Benzyl cinnamate 0.0015785290851178318 1 +2,3,3',4,5-Pentachlorobiphenyl Benzyl cinnamate 0.0001465929769828378 1 +2,3',4,4',5',6-Hexachlorobiphenyl Benzyl cinnamate 0.00030606026765554696 1 +2,3,3',4,5,6-Hexachlorobiphenyl Benzyl cinnamate 0.003965155211963004 2 +2,3,3',4',5',6-Hexachlorobiphenyl Benzyl cinnamate 0.00024401640551521608 1 +2,3,3',4',5,5',6-Heptachlorobiphenyl Benzyl cinnamate 0.00015387539525127668 1 +cis-Prallethrin Benzyl cinnamate 0.007546322764997453 4 +trans-Prallethrin Benzyl cinnamate 0.004251734690992669 7 +cis-Resmethrin Benzyl cinnamate 0.0004898785674080695 1 +cis-Tetramethrin Benzyl cinnamate 0.013086050699327424 4 +Fenpropathrin Benzyl cinnamate 0.007540954613612457 4 +cis-Phenothrin Benzyl cinnamate 0.004202991247126265 2 +trans-Phenothrin Benzyl cinnamate 0.0003109479367216927 1 +cis-Cyphenothrin Benzyl cinnamate 0.003516130012951746 3 +cis-Fenvalerate Benzyl cinnamate 0.0005468388084258168 1 +trans-Fenvalerate Benzyl cinnamate 0.0015197117715599017 2 +Deltamethrin Benzyl cinnamate 0.018469199403906057 10 +Chlorpyrifos oxon Benzyl cinnamate 0.06437236176125198 8 +lambda-Cyhalothrin Benzyl cinnamate 0.0038395227862731626 1 +Transfluthrin Benzyl cinnamate 0.012200370493712554 4 +cis-Allethrin Benzyl cinnamate 0.00937626525776722 2 +trans-Allethrin Benzyl cinnamate 0.005738654656113874 4 +cis-Cypermethrin_isomer1 Benzyl cinnamate 0.002745608247623484 3 +trans-Cypermethrin_isomer1 Benzyl cinnamate 0.0024796719894555745 3 +cis-Cypermethrin_isomer2 Benzyl cinnamate 0.007156939240799246 6 +trans-Cypermethrin_isomer2 Benzyl cinnamate 0.013564851386720755 8 +cis-Cyfluthrin_isomer1 Benzyl cinnamate 6.0121181944096734e-05 1 +trans-Cyfluthrin_isomer1 Benzyl cinnamate 0.00018172720195627998 1 +cis-Cyfluthrin_isomer2 Benzyl cinnamate 0.0015805911841243764 3 +trans-Cyfluthrin_Isomer2 Benzyl cinnamate 0.004483552901167823 5 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Benzyl cinnamate 0.007464567951620101 4 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Benzyl cinnamate 0.003262681508021608 4 +Estragole Benzyl cinnamate 0.057527385507322594 6 +Benzyl benzoate Benzyl cinnamate 0.5156456083781976 15 +Benzyl cinnamate Benzyl cinnamate 1.0 35 +Benzyl salicylate Benzyl cinnamate 0.01554892576989545 4 +Camphor Benzyl cinnamate 0.032051677744829275 7 +Eucalyptol Benzyl cinnamate 0.13611918534915526 10 +Coumarin Benzyl cinnamate 0.0015419940746979892 1 +Limonene Benzyl cinnamate 0.15465143334303 6 +Isomethyl-alpha-ionone Benzyl cinnamate 0.000988865403332131 2 +delta-Iraldeine Benzyl cinnamate 0.003610918305619735 3 +Safrole Benzyl cinnamate 0.03708244655480545 7 +Cashmeran Benzyl cinnamate 0.021110366642513177 12 +Celestolide Benzyl cinnamate 0.0030981039744838214 4 +Phantolide Benzyl cinnamate 0.009775340035052642 6 +Propham Benzyl cinnamate 0.013674301459502118 3 +Thiobencarb Benzyl cinnamate 0.0011064671695496082 2 +Isoprocarb Benzyl cinnamate 0.0036361969728325363 2 +Linuron Benzyl cinnamate 0.10510882437336186 19 +Metobromuron Benzyl cinnamate 0.027890722016884202 6 +Monolinuron Benzyl cinnamate 0.026145497420337296 7 +Pirimicarb Benzyl cinnamate 0.008922914331430566 2 +Benalaxyl Benzyl cinnamate 0.027074675225030504 7 +Benzoximate Benzyl cinnamate 0.09021353451917846 7 +Boscalid Benzyl cinnamate 0.002314378899068057 3 +Butafenacil Benzyl cinnamate 0.017711560198769367 1 +Myclobutanil Benzyl cinnamate 0.17125748408091868 17 +Oxadixyl Benzyl cinnamate 0.13976218586807077 11 +Picoxystrobin Benzyl cinnamate 0.004067079221027039 5 +Piperonyl butoxide Benzyl cinnamate 0.05836718889127993 5 +Terbumeton Benzyl cinnamate 0.0009598912491303935 4 +Enilconazole Benzyl cinnamate 0.19107355658780645 14 +Acibenzolar-S-methyl Benzyl cinnamate 0.007227009231899024 2 +Bupirimate Benzyl cinnamate 0.1335448307686227 8 +Buprofezin Benzyl cinnamate 0.031112759381277583 5 +Carboxin Benzyl cinnamate 0.021593394995713014 8 +Ethofumesate Benzyl cinnamate 0.1491782060681677 12 +Fenamidone Benzyl cinnamate 0.01046473315565069 5 +Perylene Benzyl salicylate 0.0025487592367612172 1 +Benzofluoranthene Benzyl salicylate 0.004667584043223059 1 +Benzo(k)fluoranthene Benzyl salicylate 0.0038453117121254985 1 +Indeno[1,2,3-cd]pyrene Benzyl salicylate 0.007630798425324507 2 +Dibenzanthracene Benzyl salicylate 0.0064433590644587405 1 +Benzophenone Benzyl salicylate 0.0002817939013208297 1 +4-Methylbenzophenone Benzyl salicylate 0.0009458242185579494 1 +2,6-Dichloro-4-nitroaniline Benzyl salicylate 0.0009800317872075259 1 +Triclosan Benzyl salicylate 0.00020473858297044326 1 +Drometrizole Benzyl salicylate 0.00042089983974289634 1 +Enzacamene Benzyl salicylate 0.05102550152613601 7 +1,2,7,9-Tetrachlorodibenzofuran Benzyl salicylate 0.0007183512323559557 1 +beta-Hexachlorocyclohexane Benzyl salicylate 0.010232215061157913 3 +Lindane Benzyl salicylate 0.0008696503894601101 1 +delta-Hexachlorocyclohexane Benzyl salicylate 0.0002718787910471686 1 +epsilon-Hexachlorocyclohexane Benzyl salicylate 0.0009338660987187079 1 +2,4'-Dichlorodiphenyldichloroethane Benzyl salicylate 0.08352749959265457 3 +2,4'-Dichlorodiphenyltrichloroethane Benzyl salicylate 0.00024376432395188392 2 +2,3,3',4,5,6-Hexachlorobiphenyl Benzyl salicylate 0.00020574273025823902 1 +cis-Prallethrin Benzyl salicylate 0.0002201768530370416 1 +trans-Prallethrin Benzyl salicylate 0.00038855460944371635 2 +Fenpropathrin Benzyl salicylate 0.0024053985171634006 2 +trans-Phenothrin Benzyl salicylate 0.0005870569830487445 1 +trans-Fenvalerate Benzyl salicylate 0.0028075014615824003 2 +Chlorpyrifos oxon Benzyl salicylate 0.14227278000514534 4 +Transfluthrin Benzyl salicylate 0.00023780333158582027 1 +trans-Allethrin Benzyl salicylate 0.0005813905513334882 1 +cis-Cypermethrin_isomer1 Benzyl salicylate 0.00011205350157213489 1 +trans-Cypermethrin_isomer1 Benzyl salicylate 0.017395896556888474 2 +cis-Cypermethrin_isomer2 Benzyl salicylate 0.00011459196236067942 1 +trans-Cypermethrin_isomer2 Benzyl salicylate 0.0005614972256018095 2 +cis-Cyfluthrin_isomer2 Benzyl salicylate 0.00011227066087380491 1 +Benzyl benzoate Benzyl salicylate 0.025534434752741305 2 +Benzyl cinnamate Benzyl salicylate 0.01554892576989545 4 +Benzyl salicylate Benzyl salicylate 1.0 7 +Eucalyptol Benzyl salicylate 0.0013853011561064477 1 +Cashmeran Benzyl salicylate 0.0008377103263969 2 +Celestolide Benzyl salicylate 0.00045558418971648317 2 +Phantolide Benzyl salicylate 0.00020560953768547426 1 +Thiobencarb Benzyl salicylate 0.002618086134726101 2 +Linuron Benzyl salicylate 0.033548264674501525 6 +Metobromuron Benzyl salicylate 0.0012843596878092055 1 +Monolinuron Benzyl salicylate 0.019363576654487097 3 +Benalaxyl Benzyl salicylate 0.003136895062755154 2 +Boscalid Benzyl salicylate 0.01330498810299286 3 +Myclobutanil Benzyl salicylate 0.09418240873849489 6 +Oxadixyl Benzyl salicylate 0.00018451368884523172 1 +Terbumeton Benzyl salicylate 0.0002572836149663077 1 +Enilconazole Benzyl salicylate 0.15433876956472178 3 +Acibenzolar-S-methyl Benzyl salicylate 0.00037728859411303534 1 +Bupirimate Benzyl salicylate 0.005621622450354493 4 +Ethofumesate Benzyl salicylate 0.02612806912539224 6 +Fenamidone Benzyl salicylate 0.0003965607968942006 1 +Acenaphthene Camphor 0.0006362453622643581 1 +para-Terphenyl Camphor 0.009103621415793496 1 +Benzo[b]naphtho[2,1-d]thiophene Camphor 0.07978669423808198 6 +Dibenzanthracene Camphor 0.002495762365793623 1 +Benzophenone Camphor 0.0011389209442002933 2 +4-Methylbenzophenone Camphor 0.03307824451325605 3 +2,6-Dichloro-4-nitroaniline Camphor 0.08172251636293043 5 +1-Methylphenanthrene Camphor 0.0005664624766282621 1 +Triclosan Camphor 0.003302259113583476 1 +Drometrizole Camphor 0.6322507697195877 8 +Enzacamene Camphor 0.2204344576968257 19 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Camphor 0.10218546988416104 6 +Octrizole Camphor 0.3872883416474404 4 +1,2,7,9-Tetrachlorodibenzofuran Camphor 0.08343754293340078 3 +2,2',3,4,5,5',6-Heptachlorobiphenyl Camphor 0.0005885493150670781 1 +2,4,6-Trichlorobiphenyl Camphor 0.0068988813640669605 2 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Camphor 0.0014415205951373601 1 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Camphor 0.004046357399418615 4 +Lindane Camphor 0.0052927143083904985 4 +delta-Hexachlorocyclohexane Camphor 0.005518790058459809 4 +epsilon-Hexachlorocyclohexane Camphor 0.004851950351130801 4 +Pentachlorobenzene Camphor 0.005570245395978594 1 +2,4'-Dichlorodiphenyldichloroethylene Camphor 0.004079468825978652 1 +2,4'-Dichlorodiphenyldichloroethane Camphor 0.00014742694535641715 1 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Camphor 0.10587519255401223 3 +2,4,4'-Trichlorobiphenyl Camphor 0.003930850483779289 1 +2,2',4,5,5'-Pentachlorobiphenyl Camphor 0.0022462667289476117 1 +2,3',4,4',5-Pentachlorobiphenyl Camphor 0.003104131518751829 1 +2,2',3,4,4',5'-Hexachlorobiphenyl Camphor 0.0022973644439990295 1 +2,2',4,4',5,5'-Hexachlorobiphenyl Camphor 0.03874254570256041 4 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Camphor 0.0017448006266173465 1 +2,2',5,5'-Tetrachlorobiphenyl Camphor 0.003063978855995587 1 +2,3',4,6-Tetrachlorobiphenyl Camphor 0.003980208021195393 1 +2,3',5',6-Tetrachlorobiphenyl Camphor 0.0035496328806856403 1 +2,2',3,4',5-Pentachlorobiphenyl Camphor 0.0026631891004685027 1 +2,3,3',4,5-Pentachlorobiphenyl Camphor 0.0030965233322804617 1 +3,3',4,5,5'-Pentachlorobiphenyl Camphor 0.0030112796532182555 1 +2,3',4,4',5',6-Hexachlorobiphenyl Camphor 0.0023418305723389567 1 +2,3,3',4,5,6-Hexachlorobiphenyl Camphor 0.0026768295799112964 1 +2,3,3',4',5',6-Hexachlorobiphenyl Camphor 0.0022873287391689447 1 +2,3,3',4',5,5',6-Heptachlorobiphenyl Camphor 0.0009022896986470351 1 +trans-Prallethrin Camphor 0.0016166761350245743 3 +cis-Resmethrin Camphor 0.002541276054406618 1 +trans-Resmethrin Camphor 0.00019891992529800164 1 +cis-Tetramethrin Camphor 0.00029209017779100317 2 +Fenpropathrin Camphor 0.004196103106441936 3 +Deltamethrin Camphor 0.0153515043886044 6 +Chlorpyrifos oxon Camphor 0.0004039377913455153 1 +Transfluthrin Camphor 0.00013219397253318155 1 +cis-Allethrin Camphor 0.0006217448948139103 1 +trans-Allethrin Camphor 9.378579172497095e-05 1 +cis-Cypermethrin_isomer1 Camphor 7.002069019157023e-05 1 +trans-Cypermethrin_isomer1 Camphor 6.608724313260092e-05 1 +cis-Cypermethrin_isomer2 Camphor 0.0028116205436854104 3 +trans-Cypermethrin_isomer2 Camphor 0.0042421076959056735 3 +cis-Cyfluthrin_isomer1 Camphor 0.0006923737932676019 2 +cis-Cyfluthrin_isomer2 Camphor 0.005926319710424498 2 +trans-Cyfluthrin_Isomer2 Camphor 0.006158105819397014 4 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Camphor 0.03620515461713775 4 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Camphor 0.011265975980535867 3 +Estragole Camphor 0.40050229469228343 14 +Benzyl benzoate Camphor 0.014814303536204047 4 +Benzyl cinnamate Camphor 0.032051677744829275 7 +Camphor Camphor 1.0 19 +Eucalyptol Camphor 0.23246391291814936 17 +Coumarin Camphor 0.34209774003669774 4 +Limonene Camphor 0.5987164858034375 10 +Isomethyl-alpha-ionone Camphor 0.359838794693869 10 +delta-Iraldeine Camphor 0.026458213527753505 9 +Safrole Camphor 0.19683210738965515 11 +Cashmeran Camphor 0.2947750201183015 17 +Celestolide Camphor 0.2389211406307289 11 +Phantolide Camphor 0.2138084312700157 12 +Propham Camphor 0.06860444690345371 5 +Propoxur Camphor 0.07514534225879173 2 +Isoprocarb Camphor 0.086501172806786 7 +Linuron Camphor 0.07336538446123923 10 +Metobromuron Camphor 0.07484594524539298 9 +Monolinuron Camphor 0.03494961453834738 6 +Pirimicarb Camphor 0.11374264739332976 4 +Benalaxyl Camphor 0.02118717974581474 2 +Boscalid Camphor 0.0005985128473057187 1 +Myclobutanil Camphor 0.026989255139840403 4 +Oxadixyl Camphor 0.0023907574247689738 3 +Picoxystrobin Camphor 0.0015260302253765558 3 +Terbumeton Camphor 0.2953636827286846 10 +Enilconazole Camphor 0.007679692044956043 2 +Acibenzolar-S-methyl Camphor 0.0005353692247453231 1 +Bupirimate Camphor 0.07868451423587594 3 +Buprofezin Camphor 0.06572468606907257 5 +Carboxin Camphor 0.0001694241029121043 2 +Ethofumesate Camphor 0.0003202690777058269 1 +Fenamidone Camphor 0.20590013512001082 7 +Perylene Eucalyptol 0.0014044497521836833 1 +Phenanthrene Eucalyptol 0.0034148154612311833 1 +Anthracene Eucalyptol 0.010793886712320786 2 +Acenaphthene Eucalyptol 0.0004886753565018645 1 +Fluoranthene Eucalyptol 0.0018971366585618756 1 +Pyrene Eucalyptol 0.001565020822458037 1 +para-Terphenyl Eucalyptol 0.15572437045159315 6 +Benzo[b]naphtho[2,1-d]thiophene Eucalyptol 0.07798065307438311 8 +2,3-Benzofluorene Eucalyptol 0.009162233159775249 2 +Benzofluoranthene Eucalyptol 0.01523303378392369 2 +Benzo(k)fluoranthene Eucalyptol 0.002696537442822844 1 +Indeno[1,2,3-cd]pyrene Eucalyptol 0.0033438913959490304 2 +Dibenzanthracene Eucalyptol 0.002530635163215663 1 +Benzophenone Eucalyptol 0.06244559792134968 4 +4-Methylbenzophenone Eucalyptol 0.30755603820926647 6 +2,6-Dichloro-4-nitroaniline Eucalyptol 0.09465765321002464 8 +1-Methylphenanthrene Eucalyptol 0.013016664259561387 5 +Triclosan Eucalyptol 0.00945206204023371 1 +Drometrizole Eucalyptol 0.15933336428404382 10 +Enzacamene Eucalyptol 0.2576720702089164 27 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Eucalyptol 0.4829453567931205 6 +Octrizole Eucalyptol 0.08939250799934323 3 +1,2,7,9-Tetrachlorodibenzofuran Eucalyptol 0.3685418267923798 4 +2,2',3,4,5,5',6-Heptachlorobiphenyl Eucalyptol 0.031145536613949747 3 +2,4,6-Trichlorobiphenyl Eucalyptol 0.004851216121389935 2 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Eucalyptol 0.011531246368663171 2 +beta-Hexachlorocyclohexane Eucalyptol 0.0006986208693982762 3 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Eucalyptol 0.024022321734494624 5 +Lindane Eucalyptol 0.03252321654191833 5 +delta-Hexachlorocyclohexane Eucalyptol 0.03365130208426294 5 +epsilon-Hexachlorocyclohexane Eucalyptol 0.029944751617155718 5 +Pentachlorobenzene Eucalyptol 0.030788053316574332 2 +Hexachlorobenzene Eucalyptol 0.050171902804727914 2 +2,4'-Dichlorodiphenyldichloroethylene Eucalyptol 0.002372155333658704 1 +2,4'-Dichlorodiphenyldichloroethane Eucalyptol 0.006788230404504523 3 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Eucalyptol 0.2744330012375872 4 +2,4,4'-Trichlorobiphenyl Eucalyptol 0.0017766682708401104 1 +2,2',4,5,5'-Pentachlorobiphenyl Eucalyptol 0.021242064209790665 2 +2,3',4,4',5-Pentachlorobiphenyl Eucalyptol 0.0010122616231509646 1 +2,2',3,4,4',5'-Hexachlorobiphenyl Eucalyptol 0.017702236341128122 2 +2,2',4,4',5,5'-Hexachlorobiphenyl Eucalyptol 0.04572527642842376 3 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Eucalyptol 0.022466445239510684 3 +2,2',5,5'-Tetrachlorobiphenyl Eucalyptol 0.020467404444902 2 +2,3',4,6-Tetrachlorobiphenyl Eucalyptol 0.00457262721337809 1 +2,3',5',6-Tetrachlorobiphenyl Eucalyptol 0.007318608815431146 1 +2,2',3,4',5-Pentachlorobiphenyl Eucalyptol 0.025470555937760937 2 +2,3,3',4,5-Pentachlorobiphenyl Eucalyptol 0.0019866514422613693 1 +2,3',4,4',5',6-Hexachlorobiphenyl Eucalyptol 0.007478812381009165 2 +2,3,3',4,5,6-Hexachlorobiphenyl Eucalyptol 0.0049714559519479715 3 +2,3,3',4',5',6-Hexachlorobiphenyl Eucalyptol 0.006115697180732896 2 +2,3,3',4',5,6-Hexachlorobiphenyl Eucalyptol 0.0010621664195612913 1 +2,3,3',4',5,5',6-Heptachlorobiphenyl Eucalyptol 0.007506838582616811 2 +cis-Prallethrin Eucalyptol 0.0014581453949726567 1 +trans-Prallethrin Eucalyptol 0.00312146112580816 4 +cis-Resmethrin Eucalyptol 0.0013451642398587971 2 +trans-Resmethrin Eucalyptol 0.00010139452406488146 1 +cis-Tetramethrin Eucalyptol 0.004229818171338263 4 +Fenpropathrin Eucalyptol 0.02510722015448569 5 +Deltamethrin Eucalyptol 0.014221867458701727 7 +Chlorpyrifos oxon Eucalyptol 0.008247101229764383 6 +Transfluthrin Eucalyptol 0.00039800881978734504 1 +cis-Allethrin Eucalyptol 0.0030967967172327625 1 +trans-Allethrin Eucalyptol 0.00025064060278982587 1 +cis-Cypermethrin_isomer1 Eucalyptol 0.0006633666405394738 1 +trans-Cypermethrin_isomer1 Eucalyptol 0.0005210741560658802 1 +cis-Cypermethrin_isomer2 Eucalyptol 0.0027515266467970263 3 +trans-Cypermethrin_isomer2 Eucalyptol 0.003586008897912118 3 +cis-Cyfluthrin_isomer1 Eucalyptol 0.0009665529730205312 1 +cis-Cyfluthrin_isomer2 Eucalyptol 0.0013469017496556932 2 +trans-Cyfluthrin_Isomer2 Eucalyptol 0.004150646348184239 6 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Eucalyptol 0.12821643645050124 5 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Eucalyptol 0.057372697352236955 4 +Estragole Eucalyptol 0.1685514689423342 17 +Benzyl benzoate Eucalyptol 0.03290688830393897 7 +Benzyl cinnamate Eucalyptol 0.13611918534915526 10 +Benzyl salicylate Eucalyptol 0.0013853011561064477 1 +Camphor Eucalyptol 0.23246391291814936 17 +Eucalyptol Eucalyptol 1.0 31 +Coumarin Eucalyptol 0.02012542012364447 4 +Limonene Eucalyptol 0.29507912716050205 14 +Isomethyl-alpha-ionone Eucalyptol 0.12222780752916068 11 +delta-Iraldeine Eucalyptol 0.0838757289878341 12 +Safrole Eucalyptol 0.11957819444230214 14 +Cashmeran Eucalyptol 0.5570188215200769 26 +Celestolide Eucalyptol 0.5023960253684195 11 +Phantolide Eucalyptol 0.5204399691999482 12 +Propham Eucalyptol 0.047058028388612394 5 +Propoxur Eucalyptol 0.009259155580603565 4 +Thiobencarb Eucalyptol 0.00407046551906628 1 +Isoprocarb Eucalyptol 0.02434080923296158 6 +Linuron Eucalyptol 0.17699836766677965 13 +Metobromuron Eucalyptol 0.18938849313357664 12 +Monolinuron Eucalyptol 0.1543074888611477 8 +Pirimicarb Eucalyptol 0.027570508816693935 4 +Benalaxyl Eucalyptol 0.011778712583081741 2 +Boscalid Eucalyptol 0.011019689271253644 3 +Myclobutanil Eucalyptol 0.03691861028286213 3 +Oxadixyl Eucalyptol 0.00399231825713734 2 +Picoxystrobin Eucalyptol 0.01470411091208844 4 +Terbumeton Eucalyptol 0.3574613537679075 13 +Enilconazole Eucalyptol 0.004019859024488739 2 +Acibenzolar-S-methyl Eucalyptol 0.0015460728685949446 5 +Bupirimate Eucalyptol 0.1193262509026703 3 +Buprofezin Eucalyptol 0.008498571152159585 5 +Carboxin Eucalyptol 0.0019311932452006702 3 +Ethofumesate Eucalyptol 0.0009642642186282878 1 +Fenamidone Eucalyptol 0.35784239189966305 8 +Perylene Coumarin 0.06516422811768255 1 +Phenanthrene Coumarin 0.16687800337764866 2 +Anthracene Coumarin 0.17018058175558717 2 +Acenaphthene Coumarin 0.02584283794587948 2 +Fluoranthene Coumarin 0.08802411463758482 1 +Pyrene Coumarin 0.07261446963482437 1 +para-Terphenyl Coumarin 0.24695402941626252 3 +Benzo[b]naphtho[2,1-d]thiophene Coumarin 0.0005359476108744434 1 +2,3-Benzofluorene Coumarin 0.024226151251113836 2 +Benzofluoranthene Coumarin 0.18727398525199623 2 +Benzo(k)fluoranthene Coumarin 0.12912122386995087 2 +Indeno[1,2,3-cd]pyrene Coumarin 0.07528579108565205 1 +Dibenzanthracene Coumarin 0.11741743469427213 1 +Benzophenone Coumarin 0.02509161558062278 2 +2,4,6-Tribromophenol Coumarin 0.0022132099386291434 1 +2,6-Dichloro-4-nitroaniline Coumarin 0.34542929919277615 3 +1-Methylphenanthrene Coumarin 0.05282965550189521 2 +Drometrizole Coumarin 0.3319669609845781 3 +Enzacamene Coumarin 0.11791424572959883 7 +Octrizole Coumarin 0.00017420808332439163 1 +1,2,7,9-Tetrachlorodibenzofuran Coumarin 0.0009100282773628593 1 +2,2',3,4,5,5',6-Heptachlorobiphenyl Coumarin 0.011884137502336732 2 +2,4,6-Trichlorobiphenyl Coumarin 0.00024203745708831475 1 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Coumarin 0.0010201124095701821 1 +2,4'-Dichlorodiphenyldichloroethane Coumarin 0.00017403997362824 1 +2,4'-Dichlorodiphenyltrichloroethane Coumarin 0.0001571270677947029 1 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Coumarin 0.007504527478081813 1 +2,4,4'-Trichlorobiphenyl Coumarin 0.0002064804686579243 1 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Coumarin 0.0070232867321935325 2 +trans-Prallethrin Coumarin 0.00034880452255593817 2 +cis-Tetramethrin Coumarin 0.0002795208346979548 1 +Deltamethrin Coumarin 0.004799617494424538 2 +Chlorpyrifos oxon Coumarin 0.06541442622614758 2 +cis-Cypermethrin_isomer1 Coumarin 0.00011270297032798115 1 +cis-Cypermethrin_isomer2 Coumarin 0.00025232941806486753 2 +trans-Cypermethrin_isomer2 Coumarin 0.013944471452496988 3 +cis-Cyfluthrin_isomer1 Coumarin 0.002421083169310287 1 +trans-Cyfluthrin_Isomer2 Coumarin 0.00014194106651877533 1 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Coumarin 0.004351745209231564 3 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Coumarin 0.0003830957909620951 2 +Estragole Coumarin 0.17301995785953123 4 +Benzyl benzoate Coumarin 0.00018804389875327784 1 +Benzyl cinnamate Coumarin 0.0015419940746979892 1 +Camphor Coumarin 0.34209774003669774 4 +Eucalyptol Coumarin 0.02012542012364447 4 +Coumarin Coumarin 1.0 8 +Limonene Coumarin 0.2332381759064995 4 +Isomethyl-alpha-ionone Coumarin 0.056925175162597486 4 +delta-Iraldeine Coumarin 0.032860132979711264 5 +Safrole Coumarin 0.06767263293955952 5 +Cashmeran Coumarin 0.06278424833168465 5 +Celestolide Coumarin 0.022416744444455898 2 +Phantolide Coumarin 0.07785858154212927 3 +Propham Coumarin 0.0003723931335647001 1 +Propoxur Coumarin 0.30209501609607653 3 +Isoprocarb Coumarin 0.004422717378034927 2 +Linuron Coumarin 0.01281145759743263 4 +Metobromuron Coumarin 0.000881045232078138 2 +Monolinuron Coumarin 0.0009306408109897881 1 +Pirimicarb Coumarin 0.01124426499569187 1 +Oxadixyl Coumarin 0.00013064353747668173 1 +Terbumeton Coumarin 0.2374250074307001 4 +Enilconazole Coumarin 0.00754411573339368 2 +Acibenzolar-S-methyl Coumarin 0.003301558804813864 1 +Buprofezin Coumarin 0.0874543725961517 5 +Carboxin Coumarin 0.00012897725386387557 1 +Fenamidone Coumarin 0.04127530460264906 3 +Perylene Limonene 0.00249747607765285 2 +Phenanthrene Limonene 0.005787114626351641 2 +Anthracene Limonene 0.01093670096409236 3 +Acenaphthene Limonene 0.0016202242666612187 2 +Fluoranthene Limonene 0.002693676833616449 1 +Pyrene Limonene 0.002222117375971353 1 +para-Terphenyl Limonene 0.06356370043482942 7 +Benzo[b]naphtho[2,1-d]thiophene Limonene 0.18769287276573177 5 +2,3-Benzofluorene Limonene 0.006912364451006439 3 +Benzofluoranthene Limonene 0.014281554138284778 3 +Benzo(k)fluoranthene Limonene 0.004320716656971214 2 +Indeno[1,2,3-cd]pyrene Limonene 0.002303864028429755 1 +Dibenzanthracene Limonene 0.0047012901948587866 2 +Benzophenone Limonene 0.009930108262664564 7 +4-Methylbenzophenone Limonene 0.09948257522786408 7 +2,4,6-Tribromophenol Limonene 0.0005098374779564526 1 +2,6-Dichloro-4-nitroaniline Limonene 0.05588256379251382 7 +1-Methylphenanthrene Limonene 0.016185528682241962 6 +Triclosan Limonene 0.002516406177492762 1 +Drometrizole Limonene 0.4002907724415139 8 +Enzacamene Limonene 0.24956013958993103 18 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Limonene 0.15972656645779465 5 +1,2,7,9-Tetrachlorodibenzofuran Limonene 0.00046676055048790573 1 +2,2',3,4,5,5',6-Heptachlorobiphenyl Limonene 0.03134317844497248 5 +2,4,6-Trichlorobiphenyl Limonene 0.0023762794925219887 3 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Limonene 0.010088183644133228 4 +beta-Hexachlorocyclohexane Limonene 0.00014625262378380698 1 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Limonene 0.0023401368826550593 2 +Lindane Limonene 0.0026862337982163104 2 +delta-Hexachlorocyclohexane Limonene 0.0028867440185146205 2 +epsilon-Hexachlorocyclohexane Limonene 0.002296806505824019 2 +Pentachlorobenzene Limonene 0.024295477027958496 3 +Hexachlorobenzene Limonene 0.04408374865328258 3 +2,4'-Dichlorodiphenyldichloroethylene Limonene 0.0014495683401846615 2 +2,4'-Dichlorodiphenyldichloroethane Limonene 0.0004836733796732545 2 +2,4'-Dichlorodiphenyltrichloroethane Limonene 0.0023336411394963234 2 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Limonene 0.007428299620503219 2 +2,4,4'-Trichlorobiphenyl Limonene 0.00047299932999454714 1 +2,2',4,5,5'-Pentachlorobiphenyl Limonene 0.016255266353638925 4 +2,3',4,4',5-Pentachlorobiphenyl Limonene 0.0002694926663508183 1 +2,2',3,4,4',5'-Hexachlorobiphenyl Limonene 0.01581473933834885 4 +2,2',4,4',5,5'-Hexachlorobiphenyl Limonene 0.12410274387160589 4 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Limonene 0.02203114739569096 5 +2,2',5,5'-Tetrachlorobiphenyl Limonene 0.013065675403132656 4 +2,3',4,6-Tetrachlorobiphenyl Limonene 0.0027717033690489007 2 +2,3',5',6-Tetrachlorobiphenyl Limonene 0.004594526261245356 2 +2,2',3,4',5-Pentachlorobiphenyl Limonene 0.02036089211877609 4 +2,3,3',4,5-Pentachlorobiphenyl Limonene 0.000528902787619431 1 +2,3',4,4',5',6-Hexachlorobiphenyl Limonene 0.006716224205659256 3 +2,3,3',4,5,6-Hexachlorobiphenyl Limonene 0.004574012715270384 4 +2,3,3',4',5',6-Hexachlorobiphenyl Limonene 0.005425801277913351 3 +2,3,3',4',5,6-Hexachlorobiphenyl Limonene 0.001085173929987277 2 +2,3,3',4',5,5',6-Heptachlorobiphenyl Limonene 0.007383322058394294 4 +cis-Prallethrin Limonene 0.00011102776667432498 1 +cis-Resmethrin Limonene 0.009553026804786426 4 +trans-Resmethrin Limonene 0.00216265003343912 1 +cis-Tetramethrin Limonene 0.005756563767548278 1 +Fenpropathrin Limonene 0.015016899328999907 3 +Deltamethrin Limonene 0.009074319228753784 4 +Chlorpyrifos oxon Limonene 0.003479059660109711 3 +Transfluthrin Limonene 0.007171306622310918 2 +trans-Cypermethrin_isomer2 Limonene 0.0041255823137542995 2 +cis-Cyfluthrin_isomer1 Limonene 0.0011572796286737825 2 +cis-Cyfluthrin_isomer2 Limonene 0.00017192968811251708 1 +trans-Cyfluthrin_Isomer2 Limonene 0.0036700469861672986 2 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Limonene 0.002534926685280242 2 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Limonene 0.001906002155352435 2 +Estragole Limonene 0.4044458925628895 16 +Benzyl benzoate Limonene 0.08060522670607632 4 +Benzyl cinnamate Limonene 0.15465143334303 6 +Camphor Limonene 0.5987164858034375 10 +Eucalyptol Limonene 0.29507912716050205 14 +Coumarin Limonene 0.2332381759064995 4 +Limonene Limonene 1.0 23 +Isomethyl-alpha-ionone Limonene 0.046453228521215834 5 +delta-Iraldeine Limonene 0.05562176283719076 9 +Safrole Limonene 0.1971505743717161 11 +Cashmeran Limonene 0.47916927701557566 16 +Celestolide Limonene 0.1688722889003018 7 +Phantolide Limonene 0.23684990814952742 8 +Propham Limonene 0.20934474300045622 4 +Propoxur Limonene 0.10136199819580152 5 +Thiobencarb Limonene 0.0025235353002728547 2 +Isoprocarb Limonene 0.10435125181248102 7 +Linuron Limonene 0.04129307423916237 6 +Metobromuron Limonene 0.04425886296909089 4 +Monolinuron Limonene 0.01409302157650144 3 +Pirimicarb Limonene 0.011517472203246696 1 +Benalaxyl Limonene 0.01874905473700994 2 +Boscalid Limonene 0.003564059696348536 3 +Myclobutanil Limonene 0.09786415464002726 3 +Oxadixyl Limonene 0.06147531103934845 1 +Picoxystrobin Limonene 0.004677684841905001 2 +Terbumeton Limonene 0.2193878299825564 11 +Rotenone Limonene 0.0006363250130608658 2 +Enilconazole Limonene 0.002160516024136232 1 +Acibenzolar-S-methyl Limonene 0.007166408111466832 3 +Bupirimate Limonene 0.2844485523990927 4 +Buprofezin Limonene 0.0494976047646462 6 +Carboxin Limonene 0.006095515438480696 2 +Ethofumesate Limonene 0.015567679611989524 1 +Fenamidone Limonene 0.4549680796955883 5 +Perylene Isomethyl-alpha-ionone 0.029962167865351642 2 +Phenanthrene Isomethyl-alpha-ionone 0.00453135373056752 3 +Anthracene Isomethyl-alpha-ionone 0.0071759990369378475 4 +Acenaphthene Isomethyl-alpha-ionone 0.0016271118359050807 1 +Fluoranthene Isomethyl-alpha-ionone 0.047746989325868454 5 +Pyrene Isomethyl-alpha-ionone 0.04042396138879106 4 +para-Terphenyl Isomethyl-alpha-ionone 0.06363618342931258 3 +Benzo[b]naphtho[2,1-d]thiophene Isomethyl-alpha-ionone 0.09954096122074316 3 +Benzofluoranthene Isomethyl-alpha-ionone 0.0018342570962363335 1 +Benzo(k)fluoranthene Isomethyl-alpha-ionone 0.023071349061237728 2 +Benzophenone Isomethyl-alpha-ionone 0.004648027564729531 3 +4-Methylbenzophenone Isomethyl-alpha-ionone 0.04665634767601388 6 +2,6-Dichloro-4-nitroaniline Isomethyl-alpha-ionone 0.07992764582706312 4 +1-Methylphenanthrene Isomethyl-alpha-ionone 0.001074067705971129 2 +Drometrizole Isomethyl-alpha-ionone 0.32153815297355554 7 +Enzacamene Isomethyl-alpha-ionone 0.4608850399327907 28 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Isomethyl-alpha-ionone 0.19959358647067046 7 +Octrizole Isomethyl-alpha-ionone 0.8332661945073115 4 +1,2,7,9-Tetrachlorodibenzofuran Isomethyl-alpha-ionone 0.004684858650329907 1 +2,4,6-Trichlorobiphenyl Isomethyl-alpha-ionone 0.0002599047838910927 1 +beta-Hexachlorocyclohexane Isomethyl-alpha-ionone 0.011852743898520568 12 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Isomethyl-alpha-ionone 0.06120505922309892 7 +Lindane Isomethyl-alpha-ionone 0.0613276605557105 7 +delta-Hexachlorocyclohexane Isomethyl-alpha-ionone 0.06056681360967292 7 +epsilon-Hexachlorocyclohexane Isomethyl-alpha-ionone 0.06372264784156287 7 +2,4'-Dichlorodiphenyldichloroethane Isomethyl-alpha-ionone 0.04362739694978785 7 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Isomethyl-alpha-ionone 0.00368623504549515 2 +2,2',4,4',5,5'-Hexachlorobiphenyl Isomethyl-alpha-ionone 0.0026085367531235803 1 +2,3,3',4,5,6-Hexachlorobiphenyl Isomethyl-alpha-ionone 8.031825338967273e-05 1 +trans-Prallethrin Isomethyl-alpha-ionone 0.0007360793815587808 3 +cis-Resmethrin Isomethyl-alpha-ionone 0.011559536024508018 4 +cis-Tetramethrin Isomethyl-alpha-ionone 0.0010594474705737892 2 +Fenpropathrin Isomethyl-alpha-ionone 0.009340341012530019 3 +Deltamethrin Isomethyl-alpha-ionone 0.0007616611896011901 3 +Chlorpyrifos oxon Isomethyl-alpha-ionone 0.0148367694599426 5 +cis-Allethrin Isomethyl-alpha-ionone 0.00011059035300419629 1 +trans-Cypermethrin_isomer2 Isomethyl-alpha-ionone 0.007431660699277229 3 +cis-Cyfluthrin_isomer1 Isomethyl-alpha-ionone 0.0012430648360951763 1 +cis-Cyfluthrin_isomer2 Isomethyl-alpha-ionone 0.01219956025219407 1 +trans-Cyfluthrin_Isomer2 Isomethyl-alpha-ionone 0.01566965523740245 4 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Isomethyl-alpha-ionone 0.0018425595462554095 2 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Isomethyl-alpha-ionone 0.000727551602869824 1 +Estragole Isomethyl-alpha-ionone 0.16361540906657548 7 +Benzyl cinnamate Isomethyl-alpha-ionone 0.000988865403332131 2 +Camphor Isomethyl-alpha-ionone 0.359838794693869 10 +Eucalyptol Isomethyl-alpha-ionone 0.12222780752916068 11 +Coumarin Isomethyl-alpha-ionone 0.056925175162597486 4 +Limonene Isomethyl-alpha-ionone 0.046453228521215834 5 +Isomethyl-alpha-ionone Isomethyl-alpha-ionone 1.0 31 +delta-Iraldeine Isomethyl-alpha-ionone 0.01827945132073218 9 +Safrole Isomethyl-alpha-ionone 0.07343955738100041 9 +Cashmeran Isomethyl-alpha-ionone 0.4503307526410866 30 +Celestolide Isomethyl-alpha-ionone 0.45269550344188864 22 +Phantolide Isomethyl-alpha-ionone 0.20413477625866278 22 +Propham Isomethyl-alpha-ionone 0.0034401680846644768 3 +Propoxur Isomethyl-alpha-ionone 0.15299792417286204 5 +Thiobencarb Isomethyl-alpha-ionone 0.0015890768262119854 3 +Isoprocarb Isomethyl-alpha-ionone 0.13062584481443734 6 +Linuron Isomethyl-alpha-ionone 0.09591527749656596 15 +Metobromuron Isomethyl-alpha-ionone 0.05811515039753967 12 +Monolinuron Isomethyl-alpha-ionone 0.13803916586095968 13 +Pirimicarb Isomethyl-alpha-ionone 0.11351714026470461 10 +Benalaxyl Isomethyl-alpha-ionone 0.0021279666440754993 1 +Boscalid Isomethyl-alpha-ionone 0.0013316619253776194 1 +Myclobutanil Isomethyl-alpha-ionone 0.004360643454039125 5 +Oxadixyl Isomethyl-alpha-ionone 0.06142058531767093 7 +Picoxystrobin Isomethyl-alpha-ionone 0.0027879246819686133 5 +Terbumeton Isomethyl-alpha-ionone 0.4919624941645526 23 +Rotenone Isomethyl-alpha-ionone 0.0012796172183009988 1 +Enilconazole Isomethyl-alpha-ionone 0.0040289315756113315 2 +Acibenzolar-S-methyl Isomethyl-alpha-ionone 0.0023837683409130904 3 +Bupirimate Isomethyl-alpha-ionone 0.009298307472542119 4 +Buprofezin Isomethyl-alpha-ionone 0.0482711146582623 12 +Carboxin Isomethyl-alpha-ionone 0.002006042449542631 2 +Ethofumesate Isomethyl-alpha-ionone 0.007556052698811984 2 +Fenamidone Isomethyl-alpha-ionone 0.023153444567903744 5 +Perylene delta-Iraldeine 0.010722361197213872 4 +Phenanthrene delta-Iraldeine 0.005219350726824032 2 +Anthracene delta-Iraldeine 0.00929187418841471 3 +Acenaphthene delta-Iraldeine 0.0011973816223036873 3 +Fluoranthene delta-Iraldeine 0.01462107707357017 2 +Pyrene delta-Iraldeine 0.01167786214890189 2 +para-Terphenyl delta-Iraldeine 0.05880028187876725 5 +Benzo[b]naphtho[2,1-d]thiophene delta-Iraldeine 0.011880756270630516 4 +2,3-Benzofluorene delta-Iraldeine 0.005252644616519294 2 +Benzofluoranthene delta-Iraldeine 0.022539360638401017 5 +Benzo(k)fluoranthene delta-Iraldeine 0.012132513018795733 4 +Indeno[1,2,3-cd]pyrene delta-Iraldeine 0.0013830372949880398 1 +Dibenzanthracene delta-Iraldeine 0.007604309129300225 3 +Benzophenone delta-Iraldeine 0.016973226060843633 7 +4-Methylbenzophenone delta-Iraldeine 0.07835595970555077 8 +2,6-Dichloro-4-nitroaniline delta-Iraldeine 0.050744863993523334 8 +1-Methylphenanthrene delta-Iraldeine 0.008772610108348941 7 +Drometrizole delta-Iraldeine 0.057515537146320905 7 +Enzacamene delta-Iraldeine 0.08786626422001198 27 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol delta-Iraldeine 0.21704491482794938 4 +Octrizole delta-Iraldeine 0.008099355058451182 3 +1,2,7,9-Tetrachlorodibenzofuran delta-Iraldeine 0.001458618741317179 2 +2,2',3,4,5,5',6-Heptachlorobiphenyl delta-Iraldeine 0.008238703279785868 4 +2,4,6-Trichlorobiphenyl delta-Iraldeine 0.0002401095561174158 1 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl delta-Iraldeine 0.0050773692170626794 3 +beta-Hexachlorocyclohexane delta-Iraldeine 0.03577314564235172 11 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane delta-Iraldeine 0.07062704615114215 4 +Lindane delta-Iraldeine 0.06952896150135277 4 +delta-Hexachlorocyclohexane delta-Iraldeine 0.06878690741332821 4 +epsilon-Hexachlorocyclohexane delta-Iraldeine 0.07111635705814925 4 +Pentachlorobenzene delta-Iraldeine 0.005114756248684424 2 +Hexachlorobenzene delta-Iraldeine 0.011414889562135318 2 +2,4'-Dichlorodiphenyldichloroethane delta-Iraldeine 0.006659450360981843 5 +2,2',4,5,5'-Pentachlorobiphenyl delta-Iraldeine 0.003603622802270704 3 +2,3',4,4',5-Pentachlorobiphenyl delta-Iraldeine 0.000424801347989434 1 +2,2',3,4,4',5'-Hexachlorobiphenyl delta-Iraldeine 0.004269053129277965 3 +2,2',4,4',5,5'-Hexachlorobiphenyl delta-Iraldeine 0.0005863564378650098 1 +2,2',3,4,4',5,5'-Heptachlorobiphenyl delta-Iraldeine 0.007728647144635443 4 +2,2',5,5'-Tetrachlorobiphenyl delta-Iraldeine 0.0019882810285677386 3 +2,3',4,6-Tetrachlorobiphenyl delta-Iraldeine 0.00030196763288807863 1 +2,3',5',6-Tetrachlorobiphenyl delta-Iraldeine 0.0003148856195354372 1 +2,2',3,4',5-Pentachlorobiphenyl delta-Iraldeine 0.004562540945982812 3 +3,3',4,5,5'-Pentachlorobiphenyl delta-Iraldeine 0.0003717682071534169 1 +2,3',4,4',5',6-Hexachlorobiphenyl delta-Iraldeine 0.0019115476193699975 2 +2,3,3',4,5,6-Hexachlorobiphenyl delta-Iraldeine 0.002296448359759096 4 +2,3,3',4',5',6-Hexachlorobiphenyl delta-Iraldeine 0.001446500016362333 2 +2,3,3',4',5,5',6-Heptachlorobiphenyl delta-Iraldeine 0.0027543075398976757 2 +trans-Prallethrin delta-Iraldeine 0.0011013791304466778 4 +cis-Resmethrin delta-Iraldeine 0.00021922877374864208 1 +trans-Resmethrin delta-Iraldeine 0.00017328742335678477 1 +cis-Tetramethrin delta-Iraldeine 0.0021055910742523026 3 +Fenpropathrin delta-Iraldeine 0.009722542749863929 2 +Deltamethrin delta-Iraldeine 0.02949764859549533 6 +Chlorpyrifos oxon delta-Iraldeine 0.007017578463332564 8 +cis-Allethrin delta-Iraldeine 9.76740420999194e-05 1 +trans-Allethrin delta-Iraldeine 0.00016800259069440351 1 +cis-Cypermethrin_isomer1 delta-Iraldeine 0.00010376951205395805 1 +cis-Cypermethrin_isomer2 delta-Iraldeine 0.0005626605043325035 2 +trans-Cypermethrin_isomer2 delta-Iraldeine 0.015528696755503873 6 +cis-Cyfluthrin_isomer1 delta-Iraldeine 0.0006352745827380163 2 +cis-Cyfluthrin_isomer2 delta-Iraldeine 0.002071621384774734 5 +trans-Cyfluthrin_Isomer2 delta-Iraldeine 0.016547727933475524 7 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin delta-Iraldeine 0.0004654580603716261 2 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin delta-Iraldeine 0.0002580350226233829 2 +Estragole delta-Iraldeine 0.028557191191956727 12 +Benzyl benzoate delta-Iraldeine 0.0019310377302942149 2 +Benzyl cinnamate delta-Iraldeine 0.003610918305619735 3 +Camphor delta-Iraldeine 0.026458213527753505 9 +Eucalyptol delta-Iraldeine 0.0838757289878341 12 +Coumarin delta-Iraldeine 0.032860132979711264 5 +Limonene delta-Iraldeine 0.05562176283719076 9 +Isomethyl-alpha-ionone delta-Iraldeine 0.01827945132073218 9 +delta-Iraldeine delta-Iraldeine 1.0 31 +Safrole delta-Iraldeine 0.030228299699309867 10 +Cashmeran delta-Iraldeine 0.1118100438926125 23 +Celestolide delta-Iraldeine 0.15584275138081455 10 +Phantolide delta-Iraldeine 0.16558642224453468 11 +Propham delta-Iraldeine 0.03627862526587976 5 +Propoxur delta-Iraldeine 0.17809111034893568 5 +Thiobencarb delta-Iraldeine 0.001029057032908518 2 +Isoprocarb delta-Iraldeine 0.006179771732548211 4 +Linuron delta-Iraldeine 0.022069574460263232 9 +Metobromuron delta-Iraldeine 0.0270941874456185 9 +Monolinuron delta-Iraldeine 0.024582666786458957 8 +Pirimicarb delta-Iraldeine 0.023894968604305514 6 +Benalaxyl delta-Iraldeine 0.0011718090427803854 4 +Boscalid delta-Iraldeine 0.0025539183560305398 2 +Myclobutanil delta-Iraldeine 0.007503840466078456 8 +Oxadixyl delta-Iraldeine 0.007716598291118097 9 +Picoxystrobin delta-Iraldeine 0.005511161793787555 1 +Terbumeton delta-Iraldeine 0.12823902198419956 15 +Rotenone delta-Iraldeine 0.0002354461660337641 1 +Enilconazole delta-Iraldeine 0.0020047702069968987 2 +Acibenzolar-S-methyl delta-Iraldeine 0.012974459484260445 7 +Bupirimate delta-Iraldeine 0.00373662357381458 4 +Buprofezin delta-Iraldeine 0.01121134743565558 6 +Carboxin delta-Iraldeine 0.0011315089004701677 2 +Fenamidone delta-Iraldeine 0.014791952326994103 7 +Perylene Safrole 0.0653442903989148 4 +Phenanthrene Safrole 0.14311155415314497 4 +Anthracene Safrole 0.1374943546662394 6 +Acenaphthene Safrole 0.2434476039636459 4 +Fluoranthene Safrole 0.12743652827447005 3 +Pyrene Safrole 0.13898151187108904 2 +para-Terphenyl Safrole 0.15637487877344586 5 +Benzo[b]naphtho[2,1-d]thiophene Safrole 0.1481290129408056 7 +2,3-Benzofluorene Safrole 0.282291706819227 5 +Benzofluoranthene Safrole 0.0491042196633561 5 +Benzo(k)fluoranthene Safrole 0.07603179843403607 5 +Indeno[1,2,3-cd]pyrene Safrole 0.06928839118929304 2 +Dibenzanthracene Safrole 0.06576906138909897 4 +Benzophenone Safrole 0.15285086128742875 8 +4-Methylbenzophenone Safrole 0.0408674722335682 6 +2,4,6-Tribromophenol Safrole 0.008002659507285176 1 +2,6-Dichloro-4-nitroaniline Safrole 0.27781610677984525 9 +1-Methylphenanthrene Safrole 0.28857714964988884 8 +Triclosan Safrole 0.01649949498733437 5 +Drometrizole Safrole 0.3200389815263925 12 +Enzacamene Safrole 0.2018024010217051 22 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Safrole 0.011527889582838551 3 +Octrizole Safrole 0.07457417810802602 2 +1,2,7,9-Tetrachlorodibenzofuran Safrole 0.07271086257793902 3 +2,2',3,4,5,5',6-Heptachlorobiphenyl Safrole 0.15665439605694173 7 +2,4,6-Trichlorobiphenyl Safrole 0.020054781488235834 5 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Safrole 0.041889909725314506 6 +beta-Hexachlorocyclohexane Safrole 0.021041307521405046 5 +Pentachlorobenzene Safrole 0.1275818122909468 6 +Hexachlorobenzene Safrole 0.1831302267668988 4 +2,4'-Dichlorodiphenyldichloroethylene Safrole 0.0183309625495068 4 +2,4'-Dichlorodiphenyldichloroethane Safrole 0.00047499439373142817 2 +2,4'-Dichlorodiphenyltrichloroethane Safrole 0.00023675396980489866 1 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Safrole 0.14341700241743927 3 +2,4,4'-Trichlorobiphenyl Safrole 0.012273942453657831 3 +2,2',4,5,5'-Pentachlorobiphenyl Safrole 0.07762092207731093 5 +2,3',4,4',5-Pentachlorobiphenyl Safrole 0.009589256060502387 2 +2,2',3,4,4',5'-Hexachlorobiphenyl Safrole 0.07691875042014486 5 +2,2',4,4',5,5'-Hexachlorobiphenyl Safrole 0.004475266007985015 3 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Safrole 0.1017665223346488 7 +2,2',5,5'-Tetrachlorobiphenyl Safrole 0.06550497678945129 5 +2,3',4,6-Tetrachlorobiphenyl Safrole 0.023573077299828236 4 +2,3',5',6-Tetrachlorobiphenyl Safrole 0.031306725812855825 3 +2,2',3,4',5-Pentachlorobiphenyl Safrole 0.09992794587764317 5 +2,3,3',4,5-Pentachlorobiphenyl Safrole 0.008752033043937478 2 +3,3',4,5,5'-Pentachlorobiphenyl Safrole 0.009240315556596164 2 +2,3',4,4',5',6-Hexachlorobiphenyl Safrole 0.03583555665449088 4 +2,3,3',4,5,6-Hexachlorobiphenyl Safrole 0.03306897060246328 7 +2,3,3',4',5',6-Hexachlorobiphenyl Safrole 0.030501945079011175 4 +2,3,3',4',5,6-Hexachlorobiphenyl Safrole 0.012595058910778395 2 +2,3,3',4',5,5',6-Heptachlorobiphenyl Safrole 0.03698021425150724 5 +trans-Prallethrin Safrole 0.001122677398640478 3 +cis-Resmethrin Safrole 0.004392932474603762 1 +cis-Tetramethrin Safrole 0.0015989009716308525 3 +Fenpropathrin Safrole 0.0525921659025565 3 +cis-Phenothrin Safrole 6.247281844854003e-05 1 +Deltamethrin Safrole 0.01709955440089592 7 +Chlorpyrifos oxon Safrole 0.029070430108926185 7 +Transfluthrin Safrole 0.011627837296948234 3 +cis-Allethrin Safrole 8.554087546627002e-05 1 +cis-Cypermethrin_isomer1 Safrole 0.0005671621783351787 1 +trans-Cypermethrin_isomer1 Safrole 0.0003338761202953414 1 +cis-Cypermethrin_isomer2 Safrole 0.0050765399563874975 2 +trans-Cypermethrin_isomer2 Safrole 0.012695695091614266 3 +cis-Cyfluthrin_isomer1 Safrole 0.0042382407186927415 2 +cis-Cyfluthrin_isomer2 Safrole 0.0060098286591947405 3 +trans-Cyfluthrin_Isomer2 Safrole 0.0020403919393158134 3 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Safrole 0.05233527467847245 6 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Safrole 0.033360691942959285 5 +Estragole Safrole 0.5499282370958044 15 +Benzyl benzoate Safrole 0.004128196363972208 4 +Benzyl cinnamate Safrole 0.03708244655480545 7 +Camphor Safrole 0.19683210738965515 11 +Eucalyptol Safrole 0.11957819444230214 14 +Coumarin Safrole 0.06767263293955952 5 +Limonene Safrole 0.1971505743717161 11 +Isomethyl-alpha-ionone Safrole 0.07343955738100041 9 +delta-Iraldeine Safrole 0.030228299699309867 10 +Safrole Safrole 1.0 26 +Cashmeran Safrole 0.15022366881315388 20 +Celestolide Safrole 0.05701104687088794 11 +Phantolide Safrole 0.07090095507959823 11 +Propham Safrole 0.13740114864539127 7 +Propoxur Safrole 0.03465062851114289 5 +Thiobencarb Safrole 0.011368688779142929 1 +Isoprocarb Safrole 0.05381973390967904 9 +Linuron Safrole 0.1188253677225583 14 +Metobromuron Safrole 0.15970719790948743 11 +Monolinuron Safrole 0.06667573240637532 8 +Pirimicarb Safrole 0.008671189566536881 5 +Benalaxyl Safrole 0.04340101210801542 3 +Boscalid Safrole 0.0011666309044032974 1 +Myclobutanil Safrole 0.0030228172309239285 2 +Oxadixyl Safrole 0.002892814715262726 3 +Picoxystrobin Safrole 0.03672480395791079 2 +Terbumeton Safrole 0.08876187205097429 12 +Enilconazole Safrole 0.0014316537639813935 2 +Acibenzolar-S-methyl Safrole 0.0026693329130568796 2 +Bupirimate Safrole 0.011031410553469147 3 +Buprofezin Safrole 0.007684052801681994 4 +Carboxin Safrole 0.0007286648695300582 2 +Ethofumesate Safrole 0.004007333370239634 2 +Fenamidone Safrole 0.033972430110607105 7 +Perylene Cashmeran 0.029760402289703447 5 +Phenanthrene Cashmeran 0.012978254866646147 6 +Anthracene Cashmeran 0.02351750667529902 8 +Acenaphthene Cashmeran 0.0018124121453615989 3 +Fluoranthene Cashmeran 0.06624636048404206 7 +Pyrene Cashmeran 0.058230686811971966 6 +para-Terphenyl Cashmeran 0.23715794736745072 11 +Benzo[b]naphtho[2,1-d]thiophene Cashmeran 0.054752849264991764 8 +2,3-Benzofluorene Cashmeran 0.0028461921372079113 3 +Benzofluoranthene Cashmeran 0.012203765482451048 5 +Benzo(k)fluoranthene Cashmeran 0.024879465358600656 5 +Indeno[1,2,3-cd]pyrene Cashmeran 0.0008663716176821001 1 +Dibenzanthracene Cashmeran 0.0034990544926896128 2 +Benzophenone Cashmeran 0.03577016437997416 10 +4-Methylbenzophenone Cashmeran 0.3560840010563466 13 +2,6-Dichloro-4-nitroaniline Cashmeran 0.05052257158133107 9 +1-Methylphenanthrene Cashmeran 0.006806100888599047 8 +Triclosan Cashmeran 0.020158179380140116 1 +Drometrizole Cashmeran 0.19085097246014968 12 +Enzacamene Cashmeran 0.5786460730471003 56 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Cashmeran 0.6408958967468743 9 +Octrizole Cashmeran 0.18808373330582287 4 +1,2,7,9-Tetrachlorodibenzofuran Cashmeran 0.046984864735661366 5 +2,2',3,4,5,5',6-Heptachlorobiphenyl Cashmeran 0.04695373268688373 6 +2,4,6-Trichlorobiphenyl Cashmeran 0.010582048428683825 3 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Cashmeran 0.011228613748248522 5 +beta-Hexachlorocyclohexane Cashmeran 0.039837054671217106 23 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Cashmeran 0.04394540646821708 14 +Lindane Cashmeran 0.04488785801915005 15 +delta-Hexachlorocyclohexane Cashmeran 0.04452492376017398 14 +epsilon-Hexachlorocyclohexane Cashmeran 0.04648766014935115 14 +Pentachlorobenzene Cashmeran 0.05419275341235388 4 +Hexachlorobenzene Cashmeran 0.075057297331641 4 +2,4'-Dichlorodiphenyldichloroethylene Cashmeran 0.005188309243823991 2 +2,4'-Dichlorodiphenyldichloroethane Cashmeran 0.045290601355912834 11 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Cashmeran 0.06553979249569547 5 +2,4,4'-Trichlorobiphenyl Cashmeran 0.0037890565624887464 1 +2,2',4,5,5'-Pentachlorobiphenyl Cashmeran 0.03774959950650695 5 +2,3',4,4',5-Pentachlorobiphenyl Cashmeran 0.0026788760200147956 2 +2,2',3,4,4',5'-Hexachlorobiphenyl Cashmeran 0.02738262462581359 5 +2,2',4,4',5,5'-Hexachlorobiphenyl Cashmeran 0.07971916446514556 2 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Cashmeran 0.029032798749006508 6 +2,2',5,5'-Tetrachlorobiphenyl Cashmeran 0.04206115431474483 5 +2,3',4,6-Tetrachlorobiphenyl Cashmeran 0.010367233440568249 3 +2,3',5',6-Tetrachlorobiphenyl Cashmeran 0.016411864410886587 3 +2,2',3,4',5-Pentachlorobiphenyl Cashmeran 0.04602554128113853 5 +2,3,3',4,5-Pentachlorobiphenyl Cashmeran 0.00423688248854623 1 +3,3',4,5,5'-Pentachlorobiphenyl Cashmeran 0.00045512637099305554 1 +2,3',4,4',5',6-Hexachlorobiphenyl Cashmeran 0.011440402720621941 4 +2,3,3',4,5,6-Hexachlorobiphenyl Cashmeran 0.008154203135924886 6 +2,3,3',4',5',6-Hexachlorobiphenyl Cashmeran 0.009560555376124952 4 +2,3,3',4',5,6-Hexachlorobiphenyl Cashmeran 0.0023920569340033474 2 +2,3,3',4',5,5',6-Heptachlorobiphenyl Cashmeran 0.009230910547695094 4 +cis-Prallethrin Cashmeran 0.00038936244362004616 1 +trans-Prallethrin Cashmeran 0.0010135312700468373 6 +cis-Resmethrin Cashmeran 0.011300713642774286 5 +trans-Resmethrin Cashmeran 0.0006379074671617262 1 +cis-Tetramethrin Cashmeran 0.001310514492975328 4 +Fenpropathrin Cashmeran 0.03174155691830008 7 +cis-Cyphenothrin Cashmeran 0.00015941070914326225 1 +trans-Fenvalerate Cashmeran 0.0003636990743944108 2 +Deltamethrin Cashmeran 0.008786572006104356 11 +Chlorpyrifos oxon Cashmeran 0.02293794452773258 10 +Transfluthrin Cashmeran 0.0005880857448402635 2 +cis-Allethrin Cashmeran 0.0009156798216768292 2 +trans-Allethrin Cashmeran 7.127462711615528e-05 1 +cis-Cypermethrin_isomer1 Cashmeran 7.212906128136444e-05 1 +trans-Cypermethrin_isomer1 Cashmeran 0.00020656946113125472 2 +cis-Cypermethrin_isomer2 Cashmeran 0.0009566762480662227 3 +trans-Cypermethrin_isomer2 Cashmeran 0.0034063497505407193 7 +cis-Cyfluthrin_isomer1 Cashmeran 0.00029496935187832077 2 +cis-Cyfluthrin_isomer2 Cashmeran 0.004106020651114194 6 +trans-Cyfluthrin_Isomer2 Cashmeran 0.008275359796901664 10 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Cashmeran 0.024557179728475733 7 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Cashmeran 0.009165219373309861 5 +Estragole Cashmeran 0.2830354957610079 19 +Benzyl benzoate Cashmeran 0.012992930241527714 7 +Benzyl cinnamate Cashmeran 0.021110366642513177 12 +Benzyl salicylate Cashmeran 0.0008377103263969 2 +Camphor Cashmeran 0.2947750201183015 17 +Eucalyptol Cashmeran 0.5570188215200769 26 +Coumarin Cashmeran 0.06278424833168465 5 +Limonene Cashmeran 0.47916927701557566 16 +Isomethyl-alpha-ionone Cashmeran 0.4503307526410866 30 +delta-Iraldeine Cashmeran 0.1118100438926125 23 +Safrole Cashmeran 0.15022366881315388 20 +Cashmeran Cashmeran 1.0 63 +Celestolide Cashmeran 0.7225826470156327 29 +Phantolide Cashmeran 0.726802616122364 31 +Propham Cashmeran 0.10549406907409759 11 +Propoxur Cashmeran 0.04999354950582217 6 +Thiobencarb Cashmeran 0.011861997045967661 8 +Isoprocarb Cashmeran 0.057735853789417466 8 +Linuron Cashmeran 0.19256255215253187 28 +Metobromuron Cashmeran 0.15965203637335912 22 +Monolinuron Cashmeran 0.22332375918419792 25 +Pirimicarb Cashmeran 0.06125056214055917 13 +Benalaxyl Cashmeran 0.01212178946915655 8 +Boscalid Cashmeran 0.01626432138041687 4 +Myclobutanil Cashmeran 0.07338669138721796 12 +Oxadixyl Cashmeran 0.07915706357072157 10 +Picoxystrobin Cashmeran 0.013632408003560506 9 +Terbumeton Cashmeran 0.5696289247333745 29 +Rotenone Cashmeran 0.0011684112150088645 2 +Enilconazole Cashmeran 0.013179631806597349 8 +Acibenzolar-S-methyl Cashmeran 0.0038738238834194927 6 +Bupirimate Cashmeran 0.22291138309203856 11 +Buprofezin Cashmeran 0.051419794804441456 14 +Carboxin Cashmeran 0.0050845328373032555 5 +Ethofumesate Cashmeran 0.021883793502946777 6 +Fenamidone Cashmeran 0.3711542904483082 10 +Perylene Celestolide 0.00632853603000457 3 +Phenanthrene Celestolide 0.015617832218151328 5 +Anthracene Celestolide 0.02149724179520257 6 +Acenaphthene Celestolide 0.000572989047214884 2 +Fluoranthene Celestolide 0.02398860290462488 6 +Pyrene Celestolide 0.024098777092301165 5 +para-Terphenyl Celestolide 0.2582302120906676 7 +Benzo[b]naphtho[2,1-d]thiophene Celestolide 0.049211064855440835 2 +Benzofluoranthene Celestolide 0.005493136090491417 2 +Benzo(k)fluoranthene Celestolide 0.006004462707254613 3 +Indeno[1,2,3-cd]pyrene Celestolide 0.011258167798730892 3 +Dibenzanthracene Celestolide 0.009331819642982717 2 +Benzophenone Celestolide 0.007621170312573415 5 +4-Methylbenzophenone Celestolide 0.4377855442214253 8 +2,6-Dichloro-4-nitroaniline Celestolide 0.038314934985391444 7 +1-Methylphenanthrene Celestolide 0.00014029804856139052 1 +Drometrizole Celestolide 0.17481858806491257 8 +Enzacamene Celestolide 0.35476271953388594 31 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Celestolide 0.8877057276740841 8 +Octrizole Celestolide 0.3997597288735445 3 +beta-Hexachlorocyclohexane Celestolide 0.03141254543018021 12 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Celestolide 0.003642899008746294 6 +Lindane Celestolide 0.004347303417232428 6 +delta-Hexachlorocyclohexane Celestolide 0.004092658381560529 6 +epsilon-Hexachlorocyclohexane Celestolide 0.004268030760358243 6 +2,4'-Dichlorodiphenyldichloroethane Celestolide 0.018199646205964776 7 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Celestolide 0.0007979170730360665 1 +2,2',4,4',5,5'-Hexachlorobiphenyl Celestolide 0.0032892217073651935 1 +trans-Prallethrin Celestolide 0.0008439436383566043 2 +cis-Resmethrin Celestolide 0.003981512561481752 5 +cis-Tetramethrin Celestolide 0.0015094788683293829 1 +Fenpropathrin Celestolide 0.03654511658292366 7 +cis-Cyphenothrin Celestolide 0.00017063599986238544 1 +trans-Cyphenothrin Celestolide 9.158409840507357e-05 1 +Flucythrinate_isomer2 Celestolide 0.0005671570008392006 1 +trans-Fenvalerate Celestolide 0.00015240186748111532 1 +Deltamethrin Celestolide 0.007447455119252671 9 +Chlorpyrifos oxon Celestolide 0.0010871364358418685 2 +cis-Allethrin Celestolide 0.0001539926643030452 1 +trans-Allethrin Celestolide 0.00021624363647179383 1 +trans-Cypermethrin_isomer2 Celestolide 0.003598990675220583 5 +cis-Cyfluthrin_isomer1 Celestolide 0.00022571599815472107 2 +cis-Cyfluthrin_isomer2 Celestolide 0.006301405228036396 2 +trans-Cyfluthrin_Isomer2 Celestolide 0.011611471103683147 6 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Celestolide 0.00041221298296885997 1 +Estragole Celestolide 0.18119902011139116 9 +Benzyl benzoate Celestolide 0.0003131094873878507 2 +Benzyl cinnamate Celestolide 0.0030981039744838214 4 +Benzyl salicylate Celestolide 0.00045558418971648317 2 +Camphor Celestolide 0.2389211406307289 11 +Eucalyptol Celestolide 0.5023960253684195 11 +Coumarin Celestolide 0.022416744444455898 2 +Limonene Celestolide 0.1688722889003018 7 +Isomethyl-alpha-ionone Celestolide 0.45269550344188864 22 +delta-Iraldeine Celestolide 0.15584275138081455 10 +Safrole Celestolide 0.05701104687088794 11 +Cashmeran Celestolide 0.7225826470156327 29 +Celestolide Celestolide 1.0 40 +Phantolide Celestolide 0.9186250923821146 32 +Propham Celestolide 0.012825133909953419 7 +Propoxur Celestolide 0.03248661646806102 4 +Thiobencarb Celestolide 0.0015541663077136302 3 +Isoprocarb Celestolide 0.06657223395299919 6 +Linuron Celestolide 0.07538370423659022 18 +Metobromuron Celestolide 0.06800832937863181 16 +Monolinuron Celestolide 0.0926282698072325 16 +Pirimicarb Celestolide 0.049816390938421266 10 +Benalaxyl Celestolide 0.0072099893350873545 6 +Boscalid Celestolide 0.015799567808816483 2 +Myclobutanil Celestolide 0.006816458499313545 6 +Oxadixyl Celestolide 0.020532864834200627 6 +Picoxystrobin Celestolide 0.0025634739087471397 5 +Terbumeton Celestolide 0.7390353697534838 19 +Rotenone Celestolide 0.0001235319712562559 1 +Enilconazole Celestolide 0.004669382939401067 3 +Acibenzolar-S-methyl Celestolide 0.0005245389884687943 3 +Bupirimate Celestolide 0.041003184051977164 9 +Buprofezin Celestolide 0.025974813048559094 13 +Carboxin Celestolide 0.03035927045106904 4 +Ethofumesate Celestolide 0.0004947004137277796 2 +Fenamidone Celestolide 0.03604508634054142 6 +Perylene Phantolide 0.005171685189631448 3 +Phenanthrene Phantolide 0.0209203473911097 5 +Anthracene Phantolide 0.029224094052561725 6 +Acenaphthene Phantolide 0.0005388916785523289 2 +Fluoranthene Phantolide 0.024521233062896247 6 +Pyrene Phantolide 0.026674032513100604 5 +para-Terphenyl Phantolide 0.2719478029234525 6 +Benzo[b]naphtho[2,1-d]thiophene Phantolide 0.013399748934871208 4 +Benzofluoranthene Phantolide 0.004020663331880282 2 +Benzo(k)fluoranthene Phantolide 0.004863264592279183 3 +Indeno[1,2,3-cd]pyrene Phantolide 0.0031809865558351516 1 +Dibenzanthracene Phantolide 0.0029237236298542434 1 +Benzophenone Phantolide 0.004980641877311987 5 +4-Methylbenzophenone Phantolide 0.4719952650174602 7 +2,6-Dichloro-4-nitroaniline Phantolide 0.020681133172007583 6 +Drometrizole Phantolide 0.13702213614908568 6 +Enzacamene Phantolide 0.31738263450453064 31 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Phantolide 0.9071379443537972 6 +Octrizole Phantolide 0.06442309753796287 3 +1,2,7,9-Tetrachlorodibenzofuran Phantolide 0.010661804037661034 1 +2,2',3,4,5,5',6-Heptachlorobiphenyl Phantolide 0.003172921127343096 1 +2,4,6-Trichlorobiphenyl Phantolide 0.00017275983787112727 1 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Phantolide 0.0006160621202544933 1 +beta-Hexachlorocyclohexane Phantolide 0.049454118090091065 13 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Phantolide 0.013988257868290792 6 +Lindane Phantolide 0.014277951468245146 6 +delta-Hexachlorocyclohexane Phantolide 0.014232952376927972 6 +epsilon-Hexachlorocyclohexane Phantolide 0.014803849671912951 6 +Pentachlorobenzene Phantolide 0.002365468119727195 1 +Hexachlorobenzene Phantolide 0.004131401501585832 1 +2,4'-Dichlorodiphenyldichloroethylene Phantolide 0.00015289715681271175 1 +2,4'-Dichlorodiphenyldichloroethane Phantolide 0.028597314161327922 9 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Phantolide 0.02080654045145495 3 +2,2',4,5,5'-Pentachlorobiphenyl Phantolide 0.0015280834333372569 1 +2,2',3,4,4',5'-Hexachlorobiphenyl Phantolide 0.0014983645765719049 1 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Phantolide 0.00195657145890539 1 +2,2',5,5'-Tetrachlorobiphenyl Phantolide 0.0012362152392252823 1 +2,3',4,6-Tetrachlorobiphenyl Phantolide 0.00029051899551840743 1 +2,3',5',6-Tetrachlorobiphenyl Phantolide 0.0004945787959413834 1 +2,2',3,4',5-Pentachlorobiphenyl Phantolide 0.001992321442842121 1 +2,3',4,4',5',6-Hexachlorobiphenyl Phantolide 0.0006420457842090555 1 +2,3,3',4,5,6-Hexachlorobiphenyl Phantolide 0.0004168233472703723 1 +2,3,3',4',5',6-Hexachlorobiphenyl Phantolide 0.0005240147912740286 1 +2,3,3',4',5,6-Hexachlorobiphenyl Phantolide 0.00014997422675210484 1 +2,3,3',4',5,5',6-Heptachlorobiphenyl Phantolide 0.0006268288435190551 1 +trans-Prallethrin Phantolide 0.0011865931212605295 2 +cis-Resmethrin Phantolide 0.004966838998240474 5 +cis-Tetramethrin Phantolide 0.001470115819155093 3 +Fenpropathrin Phantolide 0.03829858074546033 7 +cis-Cyphenothrin Phantolide 0.00014654245796741342 1 +Deltamethrin Phantolide 0.012118181607899015 10 +Chlorpyrifos oxon Phantolide 0.0037892505691323403 3 +Transfluthrin Phantolide 0.00033761044008898713 2 +cis-Allethrin Phantolide 0.0001898849143950083 1 +trans-Allethrin Phantolide 0.00041341509712202606 2 +cis-Cypermethrin_isomer2 Phantolide 0.0012101008089623738 2 +trans-Cypermethrin_isomer2 Phantolide 0.005871037877116501 7 +cis-Cyfluthrin_isomer1 Phantolide 0.0005552094848142462 2 +cis-Cyfluthrin_isomer2 Phantolide 0.0016290762390850121 3 +trans-Cyfluthrin_Isomer2 Phantolide 0.007453065698396423 7 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Phantolide 0.005672245258511497 3 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Phantolide 0.0011980031015474811 1 +Estragole Phantolide 0.17794653016188336 11 +Benzyl benzoate Phantolide 0.0021935441432074858 1 +Benzyl cinnamate Phantolide 0.009775340035052642 6 +Benzyl salicylate Phantolide 0.00020560953768547426 1 +Camphor Phantolide 0.2138084312700157 12 +Eucalyptol Phantolide 0.5204399691999482 12 +Coumarin Phantolide 0.07785858154212927 3 +Limonene Phantolide 0.23684990814952742 8 +Isomethyl-alpha-ionone Phantolide 0.20413477625866278 22 +delta-Iraldeine Phantolide 0.16558642224453468 11 +Safrole Phantolide 0.07090095507959823 11 +Cashmeran Phantolide 0.726802616122364 31 +Celestolide Phantolide 0.9186250923821146 32 +Phantolide Phantolide 1.0 38 +Propham Phantolide 0.023182361480699618 7 +Propoxur Phantolide 0.0478353265209511 4 +Thiobencarb Phantolide 0.002079090099229754 4 +Isoprocarb Phantolide 0.015340968407862136 4 +Linuron Phantolide 0.07920691502704903 19 +Metobromuron Phantolide 0.08281724856940796 17 +Monolinuron Phantolide 0.09558797226093148 16 +Pirimicarb Phantolide 0.025335957533872633 11 +Benalaxyl Phantolide 0.009882111068225407 4 +Benzoximate Phantolide 0.000994855137074681 1 +Boscalid Phantolide 0.016374521066695118 1 +Myclobutanil Phantolide 0.000660478288644686 2 +Oxadixyl Phantolide 0.014045990588407284 8 +Picoxystrobin Phantolide 0.0035687103985012686 6 +Terbumeton Phantolide 0.6927646020756858 19 +Rotenone Phantolide 0.00011583002830611777 1 +Enilconazole Phantolide 0.0040855124094469845 4 +Acibenzolar-S-methyl Phantolide 0.00024405791142903522 2 +Bupirimate Phantolide 0.025605078677037915 6 +Buprofezin Phantolide 0.031259727793914165 12 +Carboxin Phantolide 0.029915461215431267 5 +Ethofumesate Phantolide 0.0010110333887924853 3 +Fenamidone Phantolide 0.04706388584812521 6 +2,4,6-Tribromophenol Iprovalicarb isomer 2 0.2855556607075043 6 +2,6-Dichloro-4-nitroaniline Iprovalicarb isomer 2 0.0004059032086177284 1 +Triclosan Iprovalicarb isomer 2 0.126870866956668 8 +1,2,7,9-Tetrachlorodibenzofuran Iprovalicarb isomer 2 0.0029770449785842964 4 +2,2',3,4,5,5',6-Heptachlorobiphenyl Iprovalicarb isomer 2 0.03066703269719427 7 +2,4,6-Trichlorobiphenyl Iprovalicarb isomer 2 0.0039446148379098074 5 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Iprovalicarb isomer 2 0.010980498052872012 4 +Mirex Iprovalicarb isomer 2 0.010869095117342097 5 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Iprovalicarb isomer 2 0.00037123701414590245 1 +Lindane Iprovalicarb isomer 2 0.000415815309215799 1 +epsilon-Hexachlorocyclohexane Iprovalicarb isomer 2 0.0005612075461178024 2 +Pentachlorobenzene Iprovalicarb isomer 2 0.0020982126515290255 2 +Hexachlorobenzene Iprovalicarb isomer 2 0.036643728075818886 4 +2,4'-Dichlorodiphenyldichloroethylene Iprovalicarb isomer 2 0.01107163288836354 9 +2,4'-Dichlorodiphenyltrichloroethane Iprovalicarb isomer 2 0.007674152063764952 6 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Iprovalicarb isomer 2 0.06688721891348379 9 +2,4,4'-Trichlorobiphenyl Iprovalicarb isomer 2 0.004921252215459988 3 +2,2',4,5,5'-Pentachlorobiphenyl Iprovalicarb isomer 2 0.02232444705250089 13 +2,3',4,4',5-Pentachlorobiphenyl Iprovalicarb isomer 2 0.01700004136378831 8 +2,2',3,4,4',5'-Hexachlorobiphenyl Iprovalicarb isomer 2 0.019390320912912165 8 +2,2',4,4',5,5'-Hexachlorobiphenyl Iprovalicarb isomer 2 0.04773131000266582 11 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Iprovalicarb isomer 2 0.036579891522938335 10 +2,2',5,5'-Tetrachlorobiphenyl Iprovalicarb isomer 2 0.013765578651878779 10 +2,3',4,6-Tetrachlorobiphenyl Iprovalicarb isomer 2 0.01601012575908806 8 +2,3',5',6-Tetrachlorobiphenyl Iprovalicarb isomer 2 0.014676448176067603 6 +2,2',3,4',5-Pentachlorobiphenyl Iprovalicarb isomer 2 0.022835433872259506 12 +2,3,3',4,5-Pentachlorobiphenyl Iprovalicarb isomer 2 0.018846430839962566 8 +3,3',4,5,5'-Pentachlorobiphenyl Iprovalicarb isomer 2 0.016241021607748173 8 +2,3',4,4',5',6-Hexachlorobiphenyl Iprovalicarb isomer 2 0.017971148425555524 7 +2,3,3',4,5,6-Hexachlorobiphenyl Iprovalicarb isomer 2 0.02254171027122866 10 +2,3,3',4',5',6-Hexachlorobiphenyl Iprovalicarb isomer 2 0.02381426066150231 9 +2,3,3',4',5,6-Hexachlorobiphenyl Iprovalicarb isomer 2 0.025600691864268575 9 +2,3,3',4',5,5',6-Heptachlorobiphenyl Iprovalicarb isomer 2 0.02915522452253817 7 +cis-Prallethrin Iprovalicarb isomer 2 0.4013442810183225 8 +trans-Prallethrin Iprovalicarb isomer 2 0.039143215618800055 8 +trans-Resmethrin Iprovalicarb isomer 2 0.07229969669967486 16 +cis-Tetramethrin Iprovalicarb isomer 2 0.008418898918826878 6 +trans-Tetramethrin Iprovalicarb isomer 2 0.026669767764726494 5 +Bifenthrin Iprovalicarb isomer 2 0.0057273082142889785 5 +cis-Phenothrin Iprovalicarb isomer 2 0.03966553191502812 15 +trans-Phenothrin Iprovalicarb isomer 2 0.03797538297427303 16 +Chlorpyrifos oxon Iprovalicarb isomer 2 0.01254572558614548 10 +Transfluthrin Iprovalicarb isomer 2 0.005300165406078345 5 +cis-Permethrin Iprovalicarb isomer 2 0.014591902178663197 4 +trans-Permethrin Iprovalicarb isomer 2 0.016049360905587902 4 +cis-Allethrin Iprovalicarb isomer 2 0.14281003679339788 11 +trans-Allethrin Iprovalicarb isomer 2 0.04030579619937723 10 +cis-Cypermethrin_isomer1 Iprovalicarb isomer 2 0.025449611860813792 3 +trans-Cypermethrin_isomer1 Iprovalicarb isomer 2 0.025773009657148845 7 +cis-Cypermethrin_isomer2 Iprovalicarb isomer 2 0.016390255554880984 6 +trans-Cypermethrin_isomer2 Iprovalicarb isomer 2 0.03805936841859941 4 +cis-Cyfluthrin_isomer1 Iprovalicarb isomer 2 0.020371335237425736 10 +trans-Cyfluthrin_isomer1 Iprovalicarb isomer 2 0.015333487640707131 8 +cis-Cyfluthrin_isomer2 Iprovalicarb isomer 2 0.00016324475572054622 1 +trans-Cyfluthrin_Isomer2 Iprovalicarb isomer 2 0.001585013858550795 1 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Iprovalicarb isomer 2 0.009115505429007319 6 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Iprovalicarb isomer 2 0.005166523195326205 4 +Iprovalicarb isomer 2 Iprovalicarb isomer 2 1.0 32 +Linuron Iprovalicarb isomer 2 0.020262797243814083 8 +Metobromuron Iprovalicarb isomer 2 0.004421497098125223 4 +Benzoximate Iprovalicarb isomer 2 0.010591744237084892 8 +Boscalid Iprovalicarb isomer 2 0.025990654834343332 6 +Rotenone Iprovalicarb isomer 2 0.008011022880546666 6 +Enilconazole Iprovalicarb isomer 2 0.019467392220231593 5 +Ethofumesate Iprovalicarb isomer 2 0.0007152441327478331 1 +Phenanthrene Propham 0.004599279556903754 1 +Anthracene Propham 0.009725603617193735 2 +Fluoranthene Propham 0.0055571270763585985 1 +Pyrene Propham 0.007202600031149625 1 +para-Terphenyl Propham 0.006003862804976353 2 +Benzophenone Propham 0.01681233459405117 3 +4-Methylbenzophenone Propham 0.0055786005777489055 2 +2,6-Dichloro-4-nitroaniline Propham 0.002897699502998529 1 +1-Methylphenanthrene Propham 0.010147180127301272 2 +Triclosan Propham 0.0010512419946371707 1 +Drometrizole Propham 0.014552613191127304 2 +Enzacamene Propham 0.12804981878578214 12 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Propham 0.00043156817820983763 1 +1,2,7,9-Tetrachlorodibenzofuran Propham 0.0522260752345435 3 +beta-Hexachlorocyclohexane Propham 0.18169215585436302 5 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Propham 0.003057028467211949 1 +Lindane Propham 0.003012859765327273 1 +delta-Hexachlorocyclohexane Propham 0.0033786426194745613 1 +epsilon-Hexachlorocyclohexane Propham 0.0022870879504797064 1 +2,4'-Dichlorodiphenyldichloroethane Propham 0.010281559435755233 4 +2,4'-Dichlorodiphenyltrichloroethane Propham 0.0006677452262033285 1 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Propham 0.07076814046855412 2 +2,2',4,4',5,5'-Hexachlorobiphenyl Propham 0.016136412006411936 2 +trans-Prallethrin Propham 0.0011097969371713298 2 +cis-Resmethrin Propham 0.002619814295698977 1 +trans-Resmethrin Propham 0.00340905273676748 1 +cis-Tetramethrin Propham 0.0023505820166090444 2 +Fenpropathrin Propham 0.0032346294854861683 2 +cis-Cyphenothrin Propham 6.484046542422443e-05 1 +Deltamethrin Propham 0.006779689502563448 7 +Chlorpyrifos oxon Propham 0.000329847513247497 1 +cis-Cypermethrin_isomer1 Propham 0.0002594891510932822 1 +cis-Cypermethrin_isomer2 Propham 0.0029180436888432606 2 +trans-Cypermethrin_isomer2 Propham 0.0014031102598200073 3 +cis-Cyfluthrin_isomer1 Propham 0.0002142132359326909 1 +cis-Cyfluthrin_isomer2 Propham 0.021956193241937157 1 +trans-Cyfluthrin_Isomer2 Propham 0.0065012055263816045 3 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Propham 0.018453613522648384 3 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Propham 0.006334299939544428 3 +Estragole Propham 0.02119445084130981 4 +Benzyl benzoate Propham 0.00043295532951578814 1 +Benzyl cinnamate Propham 0.013674301459502118 3 +Camphor Propham 0.06860444690345371 5 +Eucalyptol Propham 0.047058028388612394 5 +Coumarin Propham 0.0003723931335647001 1 +Limonene Propham 0.20934474300045622 4 +Isomethyl-alpha-ionone Propham 0.0034401680846644768 3 +delta-Iraldeine Propham 0.03627862526587976 5 +Safrole Propham 0.13740114864539127 7 +Cashmeran Propham 0.10549406907409759 11 +Celestolide Propham 0.012825133909953419 7 +Phantolide Propham 0.023182361480699618 7 +Propham Propham 1.0 12 +Propoxur Propham 0.003133124237008714 1 +Thiobencarb Propham 0.0006407433682759162 1 +Isoprocarb Propham 0.055519692885148346 3 +Linuron Propham 0.31274896975998434 8 +Metobromuron Propham 0.5369579716390854 8 +Monolinuron Propham 0.2634770162538483 8 +Pirimicarb Propham 0.021061774583001684 2 +Benalaxyl Propham 0.029785103947420417 3 +Myclobutanil Propham 0.01141438375576847 2 +Oxadixyl Propham 0.007169905401452645 1 +Picoxystrobin Propham 0.00013174932893552217 1 +Terbumeton Propham 0.02370067716792286 5 +Acibenzolar-S-methyl Propham 0.009175058346040224 1 +Bupirimate Propham 0.08264881024505241 4 +Buprofezin Propham 0.006377595614562137 2 +Carboxin Propham 0.00029695932607705686 1 +Ethofumesate Propham 0.0008694461863730297 1 +Fenamidone Propham 0.058857146107057945 5 +Anthracene Propoxur 0.00047608128260374807 1 +Acenaphthene Propoxur 0.010613583482369493 1 +para-Terphenyl Propoxur 0.006097473635023685 2 +2,3-Benzofluorene Propoxur 0.0005690748238380372 1 +Benzofluoranthene Propoxur 0.0007381042063479557 1 +Benzophenone Propoxur 0.009894376496558685 2 +4-Methylbenzophenone Propoxur 0.007928192648778276 2 +2,6-Dichloro-4-nitroaniline Propoxur 0.10524025428157635 3 +1-Methylphenanthrene Propoxur 0.0012438414274785023 2 +Drometrizole Propoxur 0.13150596792001693 4 +Enzacamene Propoxur 0.08593684773433127 7 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Propoxur 0.021255204190202 2 +2,2',3,4,5,5',6-Heptachlorobiphenyl Propoxur 0.0008094965434958008 1 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Propoxur 0.0005134140217742418 1 +beta-Hexachlorocyclohexane Propoxur 0.001452268359375257 2 +Pentachlorobenzene Propoxur 0.0005085189687026225 1 +Hexachlorobenzene Propoxur 0.0012735178566126947 1 +2,4'-Dichlorodiphenyldichloroethane Propoxur 0.0005352015001673031 1 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Propoxur 0.00038384636992925387 1 +2,2',4,5,5'-Pentachlorobiphenyl Propoxur 0.00033926047723555595 1 +2,2',3,4,4',5'-Hexachlorobiphenyl Propoxur 0.00043155055557953686 1 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Propoxur 0.0007583505199632853 1 +2,2',5,5'-Tetrachlorobiphenyl Propoxur 0.00012806780891039157 1 +2,2',3,4',5-Pentachlorobiphenyl Propoxur 0.00039673312390345414 1 +2,3',4,4',5',6-Hexachlorobiphenyl Propoxur 0.00019053545640983666 1 +2,3,3',4,5,6-Hexachlorobiphenyl Propoxur 0.0004622621338176702 2 +2,3,3',4',5',6-Hexachlorobiphenyl Propoxur 0.00014681332152572781 1 +2,3,3',4',5,5',6-Heptachlorobiphenyl Propoxur 0.00027164900978667055 1 +cis-Resmethrin Propoxur 0.0003076680300638027 1 +Fenpropathrin Propoxur 0.008771132440125388 1 +Deltamethrin Propoxur 0.003573020494907154 2 +Chlorpyrifos oxon Propoxur 0.0075404534259823465 2 +trans-Cypermethrin_isomer2 Propoxur 0.046761844657101474 2 +cis-Cyfluthrin_isomer1 Propoxur 0.008108460722096152 1 +trans-Cyfluthrin_Isomer2 Propoxur 0.0016822518341005415 1 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Propoxur 0.00019829937533264724 1 +Estragole Propoxur 0.039846256298910476 4 +Camphor Propoxur 0.07514534225879173 2 +Eucalyptol Propoxur 0.009259155580603565 4 +Coumarin Propoxur 0.30209501609607653 3 +Limonene Propoxur 0.10136199819580152 5 +Isomethyl-alpha-ionone Propoxur 0.15299792417286204 5 +delta-Iraldeine Propoxur 0.17809111034893568 5 +Safrole Propoxur 0.03465062851114289 5 +Cashmeran Propoxur 0.04999354950582217 6 +Celestolide Propoxur 0.03248661646806102 4 +Phantolide Propoxur 0.0478353265209511 4 +Propham Propoxur 0.003133124237008714 1 +Propoxur Propoxur 1.0 7 +Isoprocarb Propoxur 0.004739893189506727 3 +Linuron Propoxur 0.014022791946475889 4 +Metobromuron Propoxur 0.004522690537421012 1 +Monolinuron Propoxur 0.002110658511031734 1 +Terbumeton Propoxur 0.6389006348331874 6 +Enilconazole Propoxur 0.024753370290001225 1 +Acibenzolar-S-methyl Propoxur 0.000447316438986001 1 +Buprofezin Propoxur 0.13158342982426277 3 +Ethofumesate Propoxur 0.0007975915751840642 1 +2,2',3,4,5,5',6-Heptachlorobiphenyl Pyraclostrobin 0.001632041442735337 1 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Pyraclostrobin 0.0012669104290044166 2 +Hexachlorobenzene Pyraclostrobin 0.0003225690976420435 1 +2,2',3,4,4',5'-Hexachlorobiphenyl Pyraclostrobin 0.0005147836106825928 1 +2,2',4,4',5,5'-Hexachlorobiphenyl Pyraclostrobin 0.0023398715198902687 3 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Pyraclostrobin 0.001302688567500359 1 +2,3',4,4',5',6-Hexachlorobiphenyl Pyraclostrobin 0.0007412739587516518 2 +2,3,3',4,5,6-Hexachlorobiphenyl Pyraclostrobin 0.0005338002783421106 2 +2,3,3',4',5',6-Hexachlorobiphenyl Pyraclostrobin 0.0006212192804646839 2 +2,3,3',4',5,6-Hexachlorobiphenyl Pyraclostrobin 0.0004986683415853897 1 +2,3,3',4',5,5',6-Heptachlorobiphenyl Pyraclostrobin 0.0013888462618293046 1 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Pyraclostrobin 0.00010197346559943426 1 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Pyraclostrobin 0.00012095022555101086 1 +Pyraclostrobin Pyraclostrobin 0.9999999999999999 16 +Perylene Thiobencarb 0.005102702742696307 1 +Phenanthrene Thiobencarb 0.002339509465907968 1 +Anthracene Thiobencarb 0.003358972100715945 1 +Fluoranthene Thiobencarb 0.002826736500258898 1 +Pyrene Thiobencarb 0.0036637370578463824 1 +para-Terphenyl Thiobencarb 0.0017948446936762912 2 +Benzo[b]naphtho[2,1-d]thiophene Thiobencarb 0.02035250890589712 4 +Benzofluoranthene Thiobencarb 0.009344662122494218 1 +Benzo(k)fluoranthene Thiobencarb 0.007698444928410972 1 +Indeno[1,2,3-cd]pyrene Thiobencarb 0.01864947530105639 2 +Dibenzanthracene Thiobencarb 0.012899824156074642 1 +Benzophenone Thiobencarb 0.00025956040548330713 1 +4-Methylbenzophenone Thiobencarb 0.001364163714248915 3 +2,4,6-Tribromophenol Thiobencarb 0.00013844181553947203 1 +Triclosan Thiobencarb 0.012075854912623788 4 +Drometrizole Thiobencarb 0.09855073778488946 3 +Enzacamene Thiobencarb 0.028859639540963867 11 +Octrizole Thiobencarb 0.0001445700037341617 1 +1,2,7,9-Tetrachlorodibenzofuran Thiobencarb 0.0021862886882060293 2 +2,2',3,4,5,5',6-Heptachlorobiphenyl Thiobencarb 0.023880126691468134 3 +2,4,6-Trichlorobiphenyl Thiobencarb 0.030091964500474317 5 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Thiobencarb 0.004730424925667997 3 +beta-Hexachlorocyclohexane Thiobencarb 0.022819899479996093 11 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Thiobencarb 0.027469060641662473 8 +Lindane Thiobencarb 0.04313588707950394 9 +delta-Hexachlorocyclohexane Thiobencarb 0.03876063615095414 9 +epsilon-Hexachlorocyclohexane Thiobencarb 0.03598940897091405 9 +Pentachlorobenzene Thiobencarb 0.02754939735832128 3 +Hexachlorobenzene Thiobencarb 0.03781781576863265 3 +2,4'-Dichlorodiphenyldichloroethylene Thiobencarb 0.002662543027776359 2 +2,4'-Dichlorodiphenyldichloroethane Thiobencarb 0.01971601457714733 5 +2,4'-Dichlorodiphenyltrichloroethane Thiobencarb 0.0004138398326976174 2 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Thiobencarb 0.013049191628799068 2 +2,4,4'-Trichlorobiphenyl Thiobencarb 0.03821200454618725 3 +2,2',4,5,5'-Pentachlorobiphenyl Thiobencarb 0.01910644862981957 4 +2,3',4,4',5-Pentachlorobiphenyl Thiobencarb 0.0015258405069180927 3 +2,2',3,4,4',5'-Hexachlorobiphenyl Thiobencarb 0.013707046385252318 3 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Thiobencarb 0.01413713943865387 3 +2,2',5,5'-Tetrachlorobiphenyl Thiobencarb 0.022107291984304726 4 +2,3',4,6-Tetrachlorobiphenyl Thiobencarb 0.00623299893557882 4 +2,3',5',6-Tetrachlorobiphenyl Thiobencarb 0.00912921463042318 4 +2,2',3,4',5-Pentachlorobiphenyl Thiobencarb 0.023452863944571647 4 +2,3,3',4,5-Pentachlorobiphenyl Thiobencarb 0.0024107790930365555 2 +3,3',4,5,5'-Pentachlorobiphenyl Thiobencarb 0.0005659769601568018 2 +2,3',4,4',5',6-Hexachlorobiphenyl Thiobencarb 0.00579095087060221 3 +2,3,3',4,5,6-Hexachlorobiphenyl Thiobencarb 0.0042989020712495985 4 +2,3,3',4',5',6-Hexachlorobiphenyl Thiobencarb 0.004851623531567849 3 +2,3,3',4',5,6-Hexachlorobiphenyl Thiobencarb 0.0013118168342909292 2 +2,3,3',4',5,5',6-Heptachlorobiphenyl Thiobencarb 0.004347744790959241 2 +cis-Prallethrin Thiobencarb 0.0015301107312435994 5 +trans-Prallethrin Thiobencarb 0.006054431893508146 7 +cis-Resmethrin Thiobencarb 0.01299847496995097 3 +trans-Resmethrin Thiobencarb 0.014716176516125926 2 +cis-Tetramethrin Thiobencarb 0.0011231392012895198 2 +Fenpropathrin Thiobencarb 0.11770556723116142 9 +cis-Phenothrin Thiobencarb 0.0003233192513650606 1 +trans-Phenothrin Thiobencarb 0.00012041858015873807 1 +cis-Cyphenothrin Thiobencarb 0.00831426272062015 2 +trans-Fenvalerate Thiobencarb 0.0017317865912897655 2 +Deltamethrin Thiobencarb 0.012005687845590425 2 +Chlorpyrifos oxon Thiobencarb 0.010431870574067487 8 +Tefluthrin Thiobencarb 0.007824477872099158 2 +Transfluthrin Thiobencarb 0.010193428090700554 2 +cis-Permethrin Thiobencarb 0.008207727649454462 3 +trans-Permethrin Thiobencarb 0.0005050643931102419 2 +cis-Allethrin Thiobencarb 0.012744664974151634 3 +trans-Allethrin Thiobencarb 0.002714555459674388 4 +cis-Cypermethrin_isomer1 Thiobencarb 0.009413177483846964 1 +trans-Cypermethrin_isomer1 Thiobencarb 0.00016324533040841012 1 +trans-Cypermethrin_isomer2 Thiobencarb 0.011807576290502145 5 +cis-Cyfluthrin_isomer1 Thiobencarb 0.005434694303004758 1 +trans-Cyfluthrin_isomer1 Thiobencarb 0.009958450870986735 2 +cis-Cyfluthrin_isomer2 Thiobencarb 0.0032549186166274517 2 +trans-Cyfluthrin_Isomer2 Thiobencarb 0.00016656479548227398 1 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Thiobencarb 0.005841860314191904 4 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Thiobencarb 0.002176489838322298 4 +Estragole Thiobencarb 0.029613826497610515 3 +Benzyl cinnamate Thiobencarb 0.0011064671695496082 2 +Benzyl salicylate Thiobencarb 0.002618086134726101 2 +Eucalyptol Thiobencarb 0.00407046551906628 1 +Limonene Thiobencarb 0.0025235353002728547 2 +Isomethyl-alpha-ionone Thiobencarb 0.0015890768262119854 3 +delta-Iraldeine Thiobencarb 0.001029057032908518 2 +Safrole Thiobencarb 0.011368688779142929 1 +Cashmeran Thiobencarb 0.011861997045967661 8 +Celestolide Thiobencarb 0.0015541663077136302 3 +Phantolide Thiobencarb 0.002079090099229754 4 +Propham Thiobencarb 0.0006407433682759162 1 +Thiobencarb Thiobencarb 0.9999999999999997 24 +Linuron Thiobencarb 0.007657232554608608 6 +Metobromuron Thiobencarb 0.03619277378204091 6 +Monolinuron Thiobencarb 0.007902791893818631 6 +Pirimicarb Thiobencarb 0.0008878221176441853 2 +Benalaxyl Thiobencarb 0.0002867353790898464 1 +Benzoximate Thiobencarb 0.005802177578551486 1 +Boscalid Thiobencarb 0.005587212219473427 4 +Myclobutanil Thiobencarb 0.02499027618480757 6 +Oxadixyl Thiobencarb 0.04603320089457661 6 +Picoxystrobin Thiobencarb 0.004667008435923405 2 +Terbumeton Thiobencarb 0.004565861491745177 7 +Enilconazole Thiobencarb 0.02838143341922324 7 +Bupirimate Thiobencarb 0.0053280179295475735 6 +Buprofezin Thiobencarb 0.07046990151033236 6 +Carboxin Thiobencarb 0.0008018324386801216 1 +Ethofumesate Thiobencarb 0.041373446740237185 6 +Fenamidone Thiobencarb 0.001747548159513367 5 +Perylene Isoprocarb 0.012488960236250022 1 +Phenanthrene Isoprocarb 0.11963245191431938 2 +Anthracene Isoprocarb 0.09949584135612875 2 +Acenaphthene Isoprocarb 8.609325148524863e-05 1 +Fluoranthene Isoprocarb 0.01439080959524547 1 +para-Terphenyl Isoprocarb 0.08375937637965038 1 +Benzo[b]naphtho[2,1-d]thiophene Isoprocarb 0.023448282901474875 3 +2,3-Benzofluorene Isoprocarb 0.002448194491620848 1 +Benzofluoranthene Isoprocarb 0.03581993193046165 1 +Benzo(k)fluoranthene Isoprocarb 0.01668384629729298 1 +Dibenzanthracene Isoprocarb 0.028587676600910845 2 +4-Methylbenzophenone Isoprocarb 0.0002431872613026578 1 +2,4,6-Tribromophenol Isoprocarb 0.0007536088454168457 1 +2,6-Dichloro-4-nitroaniline Isoprocarb 0.02172702730312946 2 +1-Methylphenanthrene Isoprocarb 0.01841129888070921 3 +Triclosan Isoprocarb 0.038366885936451996 4 +Drometrizole Isoprocarb 0.06361265630244999 5 +Enzacamene Isoprocarb 0.0728002259017943 10 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Isoprocarb 0.038172457800110665 5 +Octrizole Isoprocarb 0.15748578064908683 3 +1,2,7,9-Tetrachlorodibenzofuran Isoprocarb 0.010668224740750992 2 +2,2',3,4,5,5',6-Heptachlorobiphenyl Isoprocarb 0.01662989491846959 3 +2,4,6-Trichlorobiphenyl Isoprocarb 0.04459910548161299 5 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Isoprocarb 0.014646123610476645 3 +beta-Hexachlorocyclohexane Isoprocarb 0.0006978362103397597 1 +Pentachlorobenzene Isoprocarb 0.053403545846292914 4 +Hexachlorobenzene Isoprocarb 0.011001037474665212 2 +2,4'-Dichlorodiphenyldichloroethylene Isoprocarb 0.04371569947390398 4 +2,4'-Dichlorodiphenyldichloroethane Isoprocarb 0.00018851079407627977 1 +2,4'-Dichlorodiphenyltrichloroethane Isoprocarb 0.01705319394105965 2 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Isoprocarb 0.015073531487155269 2 +2,4,4'-Trichlorobiphenyl Isoprocarb 0.0448185055317059 4 +2,2',4,5,5'-Pentachlorobiphenyl Isoprocarb 0.03129117924400375 3 +2,3',4,4',5-Pentachlorobiphenyl Isoprocarb 0.03528322290247131 3 +2,2',3,4,4',5'-Hexachlorobiphenyl Isoprocarb 0.028853788487893585 3 +2,2',4,4',5,5'-Hexachlorobiphenyl Isoprocarb 0.10604122756839224 3 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Isoprocarb 0.023377269888168975 3 +2,2',5,5'-Tetrachlorobiphenyl Isoprocarb 0.03524584936001017 3 +2,3',4,6-Tetrachlorobiphenyl Isoprocarb 0.04217049655135773 4 +2,3',5',6-Tetrachlorobiphenyl Isoprocarb 0.03914406677688857 3 +2,2',3,4',5-Pentachlorobiphenyl Isoprocarb 0.03157499427651214 3 +2,3,3',4,5-Pentachlorobiphenyl Isoprocarb 0.035040869247972666 3 +3,3',4,5,5'-Pentachlorobiphenyl Isoprocarb 0.03449030377628916 3 +2,3',4,4',5',6-Hexachlorobiphenyl Isoprocarb 0.028856496833763075 3 +2,3,3',4,5,6-Hexachlorobiphenyl Isoprocarb 0.03167328967368472 4 +2,3,3',4',5',6-Hexachlorobiphenyl Isoprocarb 0.028488459266357652 3 +2,3,3',4',5,6-Hexachlorobiphenyl Isoprocarb 0.022287444835818924 2 +2,3,3',4',5,5',6-Heptachlorobiphenyl Isoprocarb 0.020238514940510065 3 +trans-Prallethrin Isoprocarb 0.00019878922390569468 1 +cis-Resmethrin Isoprocarb 0.0006089887598040269 1 +Fenpropathrin Isoprocarb 0.0006695518443911461 1 +Deltamethrin Isoprocarb 0.0009583247464189829 2 +Chlorpyrifos oxon Isoprocarb 0.004644072106743668 1 +trans-Cypermethrin_isomer1 Isoprocarb 0.00013636353499094247 1 +cis-Cypermethrin_isomer2 Isoprocarb 0.0005944756553822271 1 +cis-Cyfluthrin_isomer2 Isoprocarb 0.0023080099833259924 1 +trans-Cyfluthrin_Isomer2 Isoprocarb 0.002455239429859913 2 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Isoprocarb 0.004127686574085871 4 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Isoprocarb 0.0014810394684623687 2 +Estragole Isoprocarb 0.059022956262036325 8 +Benzyl benzoate Isoprocarb 0.0007091132613572448 1 +Benzyl cinnamate Isoprocarb 0.0036361969728325363 2 +Camphor Isoprocarb 0.086501172806786 7 +Eucalyptol Isoprocarb 0.02434080923296158 6 +Coumarin Isoprocarb 0.004422717378034927 2 +Limonene Isoprocarb 0.10435125181248102 7 +Isomethyl-alpha-ionone Isoprocarb 0.13062584481443734 6 +delta-Iraldeine Isoprocarb 0.006179771732548211 4 +Safrole Isoprocarb 0.05381973390967904 9 +Cashmeran Isoprocarb 0.057735853789417466 8 +Celestolide Isoprocarb 0.06657223395299919 6 +Phantolide Isoprocarb 0.015340968407862136 4 +Propham Isoprocarb 0.055519692885148346 3 +Propoxur Isoprocarb 0.004739893189506727 3 +Isoprocarb Isoprocarb 0.9999999999999999 14 +Linuron Isoprocarb 0.01156875489372876 4 +Metobromuron Isoprocarb 0.016447384304225633 3 +Monolinuron Isoprocarb 0.005964224475744719 3 +Pirimicarb Isoprocarb 0.015086458279527194 1 +Benalaxyl Isoprocarb 0.004992538610166923 1 +Boscalid Isoprocarb 0.0024292533728764287 1 +Myclobutanil Isoprocarb 0.04848462056726402 5 +Oxadixyl Isoprocarb 7.849525238555396e-05 1 +Picoxystrobin Isoprocarb 0.000242805121390597 1 +Terbumeton Isoprocarb 0.060013855132069 7 +Enilconazole Isoprocarb 0.0024708556209686316 1 +Acibenzolar-S-methyl Isoprocarb 0.0025004537341434332 2 +Bupirimate Isoprocarb 0.02497918124819649 2 +Buprofezin Isoprocarb 0.0011562401860819814 2 +Ethofumesate Isoprocarb 0.000849016367431184 1 +Fenamidone Isoprocarb 0.044272293314883686 3 +Perylene Linuron 0.010317618084000975 1 +Phenanthrene Linuron 0.01008669582871677 5 +Anthracene Linuron 0.02070053140643627 6 +Acenaphthene Linuron 8.369136893103023e-05 1 +Fluoranthene Linuron 0.025743491171773363 4 +Pyrene Linuron 0.020506544251923407 4 +para-Terphenyl Linuron 0.042371331866731754 1 +Benzo[b]naphtho[2,1-d]thiophene Linuron 0.004252501389339706 3 +2,3-Benzofluorene Linuron 0.0017579415949041455 3 +Benzofluoranthene Linuron 0.019332594819788655 2 +Benzo(k)fluoranthene Linuron 0.01596752237072134 2 +Indeno[1,2,3-cd]pyrene Linuron 0.04233728793705003 7 +Dibenzanthracene Linuron 0.03246871478787902 4 +Benzophenone Linuron 0.021886692422782194 7 +4-Methylbenzophenone Linuron 0.0098587377580896 3 +2,4,6-Tribromophenol Linuron 0.0030145134913660016 4 +2,6-Dichloro-4-nitroaniline Linuron 0.015688697116478374 19 +1-Methylphenanthrene Linuron 0.00218881657837205 2 +Triclosan Linuron 0.0589305229070079 24 +Drometrizole Linuron 0.03690883046106556 12 +Enzacamene Linuron 0.21456324448434813 50 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Linuron 0.00021742556087881725 1 +1,2,7,9-Tetrachlorodibenzofuran Linuron 0.1627925237698808 13 +2,2',3,4,5,5',6-Heptachlorobiphenyl Linuron 0.02839761186139692 14 +2,4,6-Trichlorobiphenyl Linuron 0.027154490951158645 18 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Linuron 0.024067575579163808 12 +Mirex Linuron 0.004488696849470855 8 +beta-Hexachlorocyclohexane Linuron 0.4044704911578546 32 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Linuron 0.013132746724895774 15 +Lindane Linuron 0.019188917633993774 17 +delta-Hexachlorocyclohexane Linuron 0.02015581955149134 17 +epsilon-Hexachlorocyclohexane Linuron 0.014748543845768661 15 +Pentachlorobenzene Linuron 0.06398630297857756 12 +Hexachlorobenzene Linuron 0.034811348479296685 12 +2,4'-Dichlorodiphenyldichloroethylene Linuron 0.011511876548123483 13 +2,4'-Dichlorodiphenyldichloroethane Linuron 0.08171107310082915 21 +2,4'-Dichlorodiphenyltrichloroethane Linuron 0.02518513298384009 18 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Linuron 0.24922961643077501 17 +2,4,4'-Trichlorobiphenyl Linuron 0.03004317275338744 10 +2,2',4,5,5'-Pentachlorobiphenyl Linuron 0.025338088600625096 15 +2,3',4,4',5-Pentachlorobiphenyl Linuron 0.02667316725358254 11 +2,2',3,4,4',5'-Hexachlorobiphenyl Linuron 0.02564622125543614 13 +2,2',4,4',5,5'-Hexachlorobiphenyl Linuron 0.008922076603808959 16 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Linuron 0.028779674544305 12 +2,2',5,5'-Tetrachlorobiphenyl Linuron 0.02842282944191421 18 +2,3',4,6-Tetrachlorobiphenyl Linuron 0.03224080681903614 17 +2,3',5',6-Tetrachlorobiphenyl Linuron 0.027313251250188752 13 +2,2',3,4',5-Pentachlorobiphenyl Linuron 0.02618309823350622 16 +2,3,3',4,5-Pentachlorobiphenyl Linuron 0.02944725655755576 9 +3,3',4,5,5'-Pentachlorobiphenyl Linuron 0.028464144416020767 10 +2,3',4,4',5',6-Hexachlorobiphenyl Linuron 0.026821348996836913 11 +2,3,3',4,5,6-Hexachlorobiphenyl Linuron 0.030894265429550885 17 +2,3,3',4',5',6-Hexachlorobiphenyl Linuron 0.031277411566755876 13 +2,3,3',4',5,6-Hexachlorobiphenyl Linuron 0.02445141076628298 9 +2,3,3',4',5,5',6-Heptachlorobiphenyl Linuron 0.029899646220785284 12 +cis-Prallethrin Linuron 0.20611862545431398 19 +trans-Prallethrin Linuron 0.03557504466901974 18 +cis-Resmethrin Linuron 0.005768712958645829 3 +trans-Resmethrin Linuron 0.0037174825292786593 11 +cis-Tetramethrin Linuron 0.26951751611744595 10 +trans-Tetramethrin Linuron 0.248936802285926 3 +Bifenthrin Linuron 0.040839790784562964 6 +Fenpropathrin Linuron 0.025904242672084774 8 +cis-Phenothrin Linuron 0.06671355289887124 9 +trans-Phenothrin Linuron 0.061002227716305264 10 +cis-Cyphenothrin Linuron 0.005894779652474159 3 +Flucythrinate_isomer2 Linuron 4.73872724487879e-05 1 +trans-Fenvalerate Linuron 0.00017951925867344787 1 +Deltamethrin Linuron 0.010013938181820756 11 +Chlorpyrifos oxon Linuron 0.055048620907352346 30 +Transfluthrin Linuron 0.04630044361999903 9 +cis-Permethrin Linuron 0.0006017675605650905 3 +trans-Permethrin Linuron 0.00025916682633223063 2 +cis-Allethrin Linuron 0.05573590182859908 20 +trans-Allethrin Linuron 0.07990049449695555 12 +cis-Cypermethrin_isomer1 Linuron 0.0014547898623853096 4 +trans-Cypermethrin_isomer1 Linuron 0.0045166283890998825 5 +cis-Cypermethrin_isomer2 Linuron 0.005942095064500172 9 +trans-Cypermethrin_isomer2 Linuron 0.010569726845117594 9 +cis-Cyfluthrin_isomer1 Linuron 0.016169438492579864 9 +trans-Cyfluthrin_isomer1 Linuron 0.010382820139861684 5 +cis-Cyfluthrin_isomer2 Linuron 0.009448765707633443 4 +trans-Cyfluthrin_Isomer2 Linuron 0.009641236628492419 7 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Linuron 0.08835573997383238 15 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Linuron 0.046706192017792594 17 +Estragole Linuron 0.017925536945550394 8 +Benzyl benzoate Linuron 0.081172800050816 8 +Benzyl cinnamate Linuron 0.10510882437336186 19 +Benzyl salicylate Linuron 0.033548264674501525 6 +Camphor Linuron 0.07336538446123923 10 +Eucalyptol Linuron 0.17699836766677965 13 +Coumarin Linuron 0.01281145759743263 4 +Limonene Linuron 0.04129307423916237 6 +Isomethyl-alpha-ionone Linuron 0.09591527749656596 15 +delta-Iraldeine Linuron 0.022069574460263232 9 +Safrole Linuron 0.1188253677225583 14 +Cashmeran Linuron 0.19256255215253187 28 +Celestolide Linuron 0.07538370423659022 18 +Phantolide Linuron 0.07920691502704903 19 +Iprovalicarb isomer 2 Linuron 0.020262797243814083 8 +Propham Linuron 0.31274896975998434 8 +Propoxur Linuron 0.014022791946475889 4 +Thiobencarb Linuron 0.007657232554608608 6 +Isoprocarb Linuron 0.01156875489372876 4 +Linuron Linuron 1.0 126 +Metobromuron Linuron 0.6193499679340118 37 +Monolinuron Linuron 0.7666705483392919 32 +Pirimicarb Linuron 0.028604268248833394 8 +Benalaxyl Linuron 0.06208206210330023 10 +Benzoximate Linuron 0.02124634795772395 11 +Boscalid Linuron 0.013639259688898848 12 +Butafenacil Linuron 0.006574361584404939 1 +Myclobutanil Linuron 0.09478988038380835 30 +Oxadixyl Linuron 0.11421815635116618 21 +Picoxystrobin Linuron 0.007138918021013171 8 +Piperonyl butoxide Linuron 0.012539647869591388 3 +Terbumeton Linuron 0.03790832168544808 12 +Rotenone Linuron 0.0030460069036164937 4 +Enilconazole Linuron 0.3426511514359769 20 +Acibenzolar-S-methyl Linuron 0.0013359603869192334 6 +Bupirimate Linuron 0.2352467783639487 18 +Buprofezin Linuron 0.05152306966785904 19 +Carboxin Linuron 0.005072509722351495 9 +Ethofumesate Linuron 0.1164944277710488 27 +Fenamidone Linuron 0.04061042591948574 11 +Perylene Metobromuron 0.007456310296289823 2 +Phenanthrene Metobromuron 0.012059246124089654 2 +Anthracene Metobromuron 0.025629565676368357 3 +Fluoranthene Metobromuron 0.019749188040993945 4 +Pyrene Metobromuron 0.018410088962934577 4 +para-Terphenyl Metobromuron 0.020984181305198225 3 +Benzo[b]naphtho[2,1-d]thiophene Metobromuron 0.005565357476633588 5 +Benzofluoranthene Metobromuron 0.013567389571225438 2 +Benzo(k)fluoranthene Metobromuron 0.01112608068685151 2 +Indeno[1,2,3-cd]pyrene Metobromuron 0.02074453715226917 2 +Dibenzanthracene Metobromuron 0.029385061735434596 3 +Benzophenone Metobromuron 0.028341866817288522 5 +4-Methylbenzophenone Metobromuron 0.01318363063567062 3 +2,4,6-Tribromophenol Metobromuron 0.00343497390741371 3 +2,6-Dichloro-4-nitroaniline Metobromuron 0.02286462409388302 8 +1-Methylphenanthrene Metobromuron 7.622711136902015e-05 1 +Triclosan Metobromuron 0.025125070914837 11 +Drometrizole Metobromuron 0.02895252294883865 3 +Enzacamene Metobromuron 0.17155253084847463 23 +Octrizole Metobromuron 0.000102076939645865 1 +1,2,7,9-Tetrachlorodibenzofuran Metobromuron 0.16557460257727052 6 +2,2',3,4,5,5',6-Heptachlorobiphenyl Metobromuron 0.004030421024839044 8 +2,4,6-Trichlorobiphenyl Metobromuron 0.0018022139004969784 6 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Metobromuron 0.0031537071497631172 5 +Mirex Metobromuron 0.0008065454157890009 4 +beta-Hexachlorocyclohexane Metobromuron 0.42796926620458153 14 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Metobromuron 0.01374100729901456 8 +Lindane Metobromuron 0.018687149897416017 9 +delta-Hexachlorocyclohexane Metobromuron 0.018953564227267378 8 +epsilon-Hexachlorocyclohexane Metobromuron 0.015991659635976888 9 +Pentachlorobenzene Metobromuron 0.004663929852637134 5 +Hexachlorobenzene Metobromuron 0.007090789483853524 6 +2,4'-Dichlorodiphenyldichloroethylene Metobromuron 0.010140520675356382 5 +2,4'-Dichlorodiphenyldichloroethane Metobromuron 0.029509793034788664 7 +2,4'-Dichlorodiphenyltrichloroethane Metobromuron 0.004942836510410456 7 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Metobromuron 0.15072784309403164 3 +2,4,4'-Trichlorobiphenyl Metobromuron 0.001887675653137606 4 +2,2',4,5,5'-Pentachlorobiphenyl Metobromuron 0.003176234545645459 8 +2,3',4,4',5-Pentachlorobiphenyl Metobromuron 0.0035826023315290436 5 +2,2',3,4,4',5'-Hexachlorobiphenyl Metobromuron 0.004009685475384059 8 +2,2',4,4',5,5'-Hexachlorobiphenyl Metobromuron 0.0011300410175280353 9 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Metobromuron 0.004928117013561577 9 +2,2',5,5'-Tetrachlorobiphenyl Metobromuron 0.02251519817276072 8 +2,3',4,6-Tetrachlorobiphenyl Metobromuron 0.026953594820054216 7 +2,3',5',6-Tetrachlorobiphenyl Metobromuron 0.022827242709792906 5 +2,2',3,4',5-Pentachlorobiphenyl Metobromuron 0.0033797844771960013 10 +2,3,3',4,5-Pentachlorobiphenyl Metobromuron 0.003056908086860228 4 +3,3',4,5,5'-Pentachlorobiphenyl Metobromuron 0.003360787856046029 5 +2,3',4,4',5',6-Hexachlorobiphenyl Metobromuron 0.004318906836136513 7 +2,3,3',4,5,6-Hexachlorobiphenyl Metobromuron 0.004608213127362392 7 +2,3,3',4',5',6-Hexachlorobiphenyl Metobromuron 0.004305762294687494 6 +2,3,3',4',5,6-Hexachlorobiphenyl Metobromuron 0.002571588153407742 3 +2,3,3',4',5,5',6-Heptachlorobiphenyl Metobromuron 0.0046086158962365025 6 +cis-Prallethrin Metobromuron 0.015074991726170276 9 +trans-Prallethrin Metobromuron 0.024779281420645814 11 +cis-Resmethrin Metobromuron 0.004251016141452469 2 +trans-Resmethrin Metobromuron 0.004317261931294845 6 +cis-Tetramethrin Metobromuron 0.0075675652247256045 4 +Bifenthrin Metobromuron 0.00805786020579944 5 +Fenpropathrin Metobromuron 0.012100889258251571 3 +cis-Phenothrin Metobromuron 0.0033373743854540456 7 +trans-Phenothrin Metobromuron 0.003024272837396158 5 +Deltamethrin Metobromuron 0.013755744055382055 7 +Chlorpyrifos oxon Metobromuron 0.017035326005392013 13 +Tefluthrin Metobromuron 0.0006903341955050081 1 +Transfluthrin Metobromuron 0.0004206991830030622 2 +cis-Permethrin Metobromuron 0.0003343381387406058 1 +trans-Permethrin Metobromuron 0.0004141521444118018 1 +cis-Allethrin Metobromuron 0.003919258939211482 8 +trans-Allethrin Metobromuron 0.004772695470138595 7 +cis-Cypermethrin_isomer1 Metobromuron 0.0007363948094985867 3 +trans-Cypermethrin_isomer1 Metobromuron 0.0006999253634592499 3 +cis-Cypermethrin_isomer2 Metobromuron 0.005155640255449663 5 +trans-Cypermethrin_isomer2 Metobromuron 0.011515898016071729 4 +cis-Cyfluthrin_isomer1 Metobromuron 0.006419300358621929 5 +trans-Cyfluthrin_isomer1 Metobromuron 0.00010181826852271709 1 +cis-Cyfluthrin_isomer2 Metobromuron 0.014384271971332664 3 +trans-Cyfluthrin_Isomer2 Metobromuron 0.010632031996992088 4 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Metobromuron 0.05728050638525074 6 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Metobromuron 0.024773924964690643 9 +Estragole Metobromuron 0.011701742060946402 6 +Benzyl benzoate Metobromuron 0.0015721567883624765 4 +Benzyl cinnamate Metobromuron 0.027890722016884202 6 +Benzyl salicylate Metobromuron 0.0012843596878092055 1 +Camphor Metobromuron 0.07484594524539298 9 +Eucalyptol Metobromuron 0.18938849313357664 12 +Coumarin Metobromuron 0.000881045232078138 2 +Limonene Metobromuron 0.04425886296909089 4 +Isomethyl-alpha-ionone Metobromuron 0.05811515039753967 12 +delta-Iraldeine Metobromuron 0.0270941874456185 9 +Safrole Metobromuron 0.15970719790948743 11 +Cashmeran Metobromuron 0.15965203637335912 22 +Celestolide Metobromuron 0.06800832937863181 16 +Phantolide Metobromuron 0.08281724856940796 17 +Iprovalicarb isomer 2 Metobromuron 0.004421497098125223 4 +Propham Metobromuron 0.5369579716390854 8 +Propoxur Metobromuron 0.004522690537421012 1 +Thiobencarb Metobromuron 0.03619277378204091 6 +Isoprocarb Metobromuron 0.016447384304225633 3 +Linuron Metobromuron 0.6193499679340118 37 +Metobromuron Metobromuron 1.0 53 +Monolinuron Metobromuron 0.7249600183515649 20 +Pirimicarb Metobromuron 0.03755129142924364 8 +Benalaxyl Metobromuron 0.02628127058527895 4 +Benzoximate Metobromuron 0.005447459430871628 5 +Boscalid Metobromuron 0.004486623084080125 7 +Butafenacil Metobromuron 0.01625957481844332 1 +Myclobutanil Metobromuron 0.0012386705068442104 3 +Oxadixyl Metobromuron 0.03576289629944373 7 +Picoxystrobin Metobromuron 0.0029775965222948297 4 +Terbumeton Metobromuron 0.029678955704750355 11 +Rotenone Metobromuron 0.0003303955065981577 4 +Enilconazole Metobromuron 0.007293639258303489 6 +Acibenzolar-S-methyl Metobromuron 0.00042776050842028554 4 +Bupirimate Metobromuron 0.050710701439935356 5 +Buprofezin Metobromuron 0.021168832217863164 9 +Carboxin Metobromuron 0.0024276706943108114 3 +Ethofumesate Metobromuron 0.013509973424897055 10 +Fenamidone Metobromuron 0.052801064317870655 8 +Perylene Monolinuron 0.015775168176517546 3 +Phenanthrene Monolinuron 0.018633702411655677 3 +Anthracene Monolinuron 0.03420478498976025 4 +Acenaphthene Monolinuron 0.0002048239156450122 1 +Fluoranthene Monolinuron 0.04384691351695491 4 +Pyrene Monolinuron 0.035862541325707306 4 +para-Terphenyl Monolinuron 0.06633514556784773 2 +Benzo[b]naphtho[2,1-d]thiophene Monolinuron 0.001908384788913328 1 +2,3-Benzofluorene Monolinuron 0.001502729562408394 3 +Benzofluoranthene Monolinuron 0.029414258061731473 3 +Benzo(k)fluoranthene Monolinuron 0.02339518395643066 3 +Indeno[1,2,3-cd]pyrene Monolinuron 0.03790188864361993 2 +Dibenzanthracene Monolinuron 0.05371039403279586 3 +Benzophenone Monolinuron 0.021832026442691537 5 +4-Methylbenzophenone Monolinuron 0.010580008009848983 3 +2,4,6-Tribromophenol Monolinuron 0.001543096953656982 2 +2,6-Dichloro-4-nitroaniline Monolinuron 0.015512166176950499 7 +1-Methylphenanthrene Monolinuron 0.001041810100763989 3 +Triclosan Monolinuron 0.03249603248231046 11 +Drometrizole Monolinuron 0.0117486240344846 5 +Enzacamene Monolinuron 0.17814970864995014 27 +1,2,7,9-Tetrachlorodibenzofuran Monolinuron 0.13779618382341757 5 +2,2',3,4,5,5',6-Heptachlorobiphenyl Monolinuron 0.027660841679901838 2 +2,4,6-Trichlorobiphenyl Monolinuron 0.007562544901679574 4 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Monolinuron 0.018825634961797913 3 +Mirex Monolinuron 0.0011975009597364244 1 +beta-Hexachlorocyclohexane Monolinuron 0.5172816435067169 20 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Monolinuron 0.013759072718268234 7 +Lindane Monolinuron 0.018343836935627432 9 +delta-Hexachlorocyclohexane Monolinuron 0.0184746461219171 8 +epsilon-Hexachlorocyclohexane Monolinuron 0.014602093567624614 8 +Pentachlorobenzene Monolinuron 0.02707131584421272 7 +Hexachlorobenzene Monolinuron 0.014051083593867732 3 +2,4'-Dichlorodiphenyldichloroethylene Monolinuron 0.014820274764330567 2 +2,4'-Dichlorodiphenyldichloroethane Monolinuron 0.08096843634401947 11 +2,4'-Dichlorodiphenyltrichloroethane Monolinuron 0.012337658514621052 6 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Monolinuron 0.199664823675561 5 +2,4,4'-Trichlorobiphenyl Monolinuron 0.006857751302727663 2 +2,2',4,5,5'-Pentachlorobiphenyl Monolinuron 0.020516351402520352 3 +2,3',4,4',5-Pentachlorobiphenyl Monolinuron 0.020086614320366514 2 +2,2',3,4,4',5'-Hexachlorobiphenyl Monolinuron 0.02479608576504312 4 +2,2',4,4',5,5'-Hexachlorobiphenyl Monolinuron 0.0014770807946401826 5 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Monolinuron 0.02787377874606952 4 +2,2',5,5'-Tetrachlorobiphenyl Monolinuron 0.013411921343990739 4 +2,3',4,6-Tetrachlorobiphenyl Monolinuron 0.014040328275677446 4 +2,3',5',6-Tetrachlorobiphenyl Monolinuron 0.014533311750232467 2 +2,2',3,4',5-Pentachlorobiphenyl Monolinuron 0.019643898999420425 3 +2,3,3',4,5-Pentachlorobiphenyl Monolinuron 0.021116511063135213 3 +3,3',4,5,5'-Pentachlorobiphenyl Monolinuron 0.020837177564105525 2 +2,3',4,4',5',6-Hexachlorobiphenyl Monolinuron 0.026243645246822322 4 +2,3,3',4,5,6-Hexachlorobiphenyl Monolinuron 0.025796469064046073 4 +2,3,3',4',5',6-Hexachlorobiphenyl Monolinuron 0.02637001168024004 4 +2,3,3',4',5,6-Hexachlorobiphenyl Monolinuron 0.02517421773392762 3 +2,3,3',4',5,5',6-Heptachlorobiphenyl Monolinuron 0.02986353741517431 3 +cis-Prallethrin Monolinuron 0.0016705890153462064 2 +trans-Prallethrin Monolinuron 0.014204905128439953 2 +cis-Resmethrin Monolinuron 0.006675381988716861 2 +cis-Tetramethrin Monolinuron 0.009432451240729929 4 +Fenpropathrin Monolinuron 0.02007788331039619 5 +cis-Phenothrin Monolinuron 0.0002691515664655817 1 +trans-Phenothrin Monolinuron 0.0004302521582483246 2 +trans-Fenvalerate Monolinuron 0.0005272180282351812 1 +Deltamethrin Monolinuron 0.009810422644112467 6 +Chlorpyrifos oxon Monolinuron 0.049283177272492276 17 +Transfluthrin Monolinuron 0.0008079311628893203 1 +cis-Allethrin Monolinuron 0.0004953177734291933 1 +trans-Allethrin Monolinuron 0.00011236985236929313 1 +cis-Cypermethrin_isomer1 Monolinuron 0.0025399081072247794 3 +trans-Cypermethrin_isomer1 Monolinuron 0.001042900087916203 3 +cis-Cypermethrin_isomer2 Monolinuron 0.003712200887405521 4 +trans-Cypermethrin_isomer2 Monolinuron 0.013735694105927784 6 +cis-Cyfluthrin_isomer1 Monolinuron 0.007261793569238668 4 +cis-Cyfluthrin_isomer2 Monolinuron 0.007039130696818202 3 +trans-Cyfluthrin_Isomer2 Monolinuron 0.015199451421259842 6 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Monolinuron 0.07313484543776518 11 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Monolinuron 0.0363576374983543 13 +Estragole Monolinuron 0.0033381013917487073 2 +Benzyl benzoate Monolinuron 0.006730879468682073 3 +Benzyl cinnamate Monolinuron 0.026145497420337296 7 +Benzyl salicylate Monolinuron 0.019363576654487097 3 +Camphor Monolinuron 0.03494961453834738 6 +Eucalyptol Monolinuron 0.1543074888611477 8 +Coumarin Monolinuron 0.0009306408109897881 1 +Limonene Monolinuron 0.01409302157650144 3 +Isomethyl-alpha-ionone Monolinuron 0.13803916586095968 13 +delta-Iraldeine Monolinuron 0.024582666786458957 8 +Safrole Monolinuron 0.06667573240637532 8 +Cashmeran Monolinuron 0.22332375918419792 25 +Celestolide Monolinuron 0.0926282698072325 16 +Phantolide Monolinuron 0.09558797226093148 16 +Propham Monolinuron 0.2634770162538483 8 +Propoxur Monolinuron 0.002110658511031734 1 +Thiobencarb Monolinuron 0.007902791893818631 6 +Isoprocarb Monolinuron 0.005964224475744719 3 +Linuron Monolinuron 0.7666705483392919 32 +Metobromuron Monolinuron 0.7249600183515649 20 +Monolinuron Monolinuron 1.0 49 +Pirimicarb Monolinuron 0.03787882126232982 8 +Benalaxyl Monolinuron 0.011911370881903489 5 +Boscalid Monolinuron 0.005196217378431075 5 +Butafenacil Monolinuron 0.022631493480589016 2 +Myclobutanil Monolinuron 0.04673624859378705 11 +Oxadixyl Monolinuron 0.10233511304834889 10 +Picoxystrobin Monolinuron 0.0025174963496894403 3 +Terbumeton Monolinuron 0.028521883972673405 14 +Rotenone Monolinuron 0.00011512419350625265 1 +Enilconazole Monolinuron 0.07635196737175576 8 +Acibenzolar-S-methyl Monolinuron 0.0044533557839981875 6 +Bupirimate Monolinuron 0.0984755286224409 9 +Buprofezin Monolinuron 0.04405808356882292 8 +Carboxin Monolinuron 0.0035846784505456394 4 +Ethofumesate Monolinuron 0.03985367849716299 8 +Fenamidone Monolinuron 0.03570076858640123 5 +Perylene Pirimicarb 0.005765295246724256 1 +Fluoranthene Pirimicarb 0.013861316399325375 3 +Pyrene Pirimicarb 0.014483289299887037 3 +para-Terphenyl Pirimicarb 0.010210863787264246 3 +Benzo[b]naphtho[2,1-d]thiophene Pirimicarb 0.06801626017441399 3 +Benzofluoranthene Pirimicarb 0.00768407773601373 1 +Benzo(k)fluoranthene Pirimicarb 0.0045574295693358415 1 +Dibenzanthracene Pirimicarb 0.006445798274068568 1 +Benzophenone Pirimicarb 0.00020320825945838042 1 +4-Methylbenzophenone Pirimicarb 0.003078902073190011 2 +2,6-Dichloro-4-nitroaniline Pirimicarb 0.008645399658938355 2 +Triclosan Pirimicarb 0.0050301528187423625 2 +Drometrizole Pirimicarb 0.03422398201594821 2 +Enzacamene Pirimicarb 0.06314741819852944 11 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Pirimicarb 0.01398580030683267 1 +Octrizole Pirimicarb 0.11012292210120955 2 +2,4,6-Trichlorobiphenyl Pirimicarb 0.022999000052650157 2 +beta-Hexachlorocyclohexane Pirimicarb 0.0157238896495793 8 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Pirimicarb 0.03151376355050493 4 +Lindane Pirimicarb 0.031348353490019444 4 +delta-Hexachlorocyclohexane Pirimicarb 0.0302782984374705 4 +epsilon-Hexachlorocyclohexane Pirimicarb 0.03202608005394522 4 +Pentachlorobenzene Pirimicarb 0.016149668647465084 1 +2,4'-Dichlorodiphenyldichloroethylene Pirimicarb 0.0013548840078011967 1 +2,4'-Dichlorodiphenyldichloroethane Pirimicarb 0.01230225873971615 3 +2,4,4'-Trichlorobiphenyl Pirimicarb 0.019977855920246722 2 +2,3',4,6-Tetrachlorobiphenyl Pirimicarb 0.001241461819593499 1 +2,3,3',4,5,6-Hexachlorobiphenyl Pirimicarb 0.0009654194762753057 1 +trans-Prallethrin Pirimicarb 0.017644649262157384 3 +cis-Resmethrin Pirimicarb 0.009846931099877181 3 +cis-Tetramethrin Pirimicarb 0.002291361263508933 4 +Fenpropathrin Pirimicarb 0.005489313304412324 4 +cis-Cyphenothrin Pirimicarb 0.007766235984838824 2 +Flucythrinate_isomer2 Pirimicarb 0.0015007656184141316 1 +Deltamethrin Pirimicarb 0.002291105965288626 2 +Chlorpyrifos oxon Pirimicarb 0.0032029926833771704 3 +Transfluthrin Pirimicarb 0.0004141659971184457 1 +cis-Cypermethrin_isomer1 Pirimicarb 0.00011326367457524984 1 +cis-Cypermethrin_isomer2 Pirimicarb 0.00153031854275846 3 +trans-Cypermethrin_isomer2 Pirimicarb 0.016190566969562892 4 +cis-Cyfluthrin_isomer1 Pirimicarb 0.0006191237816246069 2 +cis-Cyfluthrin_isomer2 Pirimicarb 0.0037459159526316414 3 +trans-Cyfluthrin_Isomer2 Pirimicarb 0.004071313128892921 4 +Estragole Pirimicarb 0.028565421918861463 3 +Benzyl benzoate Pirimicarb 0.00458253827586321 1 +Benzyl cinnamate Pirimicarb 0.008922914331430566 2 +Camphor Pirimicarb 0.11374264739332976 4 +Eucalyptol Pirimicarb 0.027570508816693935 4 +Coumarin Pirimicarb 0.01124426499569187 1 +Limonene Pirimicarb 0.011517472203246696 1 +Isomethyl-alpha-ionone Pirimicarb 0.11351714026470461 10 +delta-Iraldeine Pirimicarb 0.023894968604305514 6 +Safrole Pirimicarb 0.008671189566536881 5 +Cashmeran Pirimicarb 0.06125056214055917 13 +Celestolide Pirimicarb 0.049816390938421266 10 +Phantolide Pirimicarb 0.025335957533872633 11 +Propham Pirimicarb 0.021061774583001684 2 +Thiobencarb Pirimicarb 0.0008878221176441853 2 +Isoprocarb Pirimicarb 0.015086458279527194 1 +Linuron Pirimicarb 0.028604268248833394 8 +Metobromuron Pirimicarb 0.03755129142924364 8 +Monolinuron Pirimicarb 0.03787882126232982 8 +Pirimicarb Pirimicarb 0.9999999999999998 18 +Benalaxyl Pirimicarb 0.0002397945855258544 1 +Boscalid Pirimicarb 0.0015262856315098124 1 +Butafenacil Pirimicarb 0.004012067234873539 1 +Oxadixyl Pirimicarb 0.024973939356522378 6 +Picoxystrobin Pirimicarb 0.0007044079244473491 1 +Terbumeton Pirimicarb 0.05687302807900165 10 +Rotenone Pirimicarb 0.00023482926304827507 1 +Enilconazole Pirimicarb 0.0015524240797304071 1 +Acibenzolar-S-methyl Pirimicarb 0.00015157986094048714 1 +Bupirimate Pirimicarb 0.01763576266075145 4 +Buprofezin Pirimicarb 0.009412328169609475 6 +Carboxin Pirimicarb 0.0011872192389577802 2 +Ethofumesate Pirimicarb 0.0012060403391046337 3 +Fenamidone Pirimicarb 0.09776996663893509 6 +Phenanthrene Benalaxyl 0.007115971263981665 2 +Anthracene Benalaxyl 0.0074967938234605045 2 +para-Terphenyl Benalaxyl 0.001400184285482171 1 +Benzo[b]naphtho[2,1-d]thiophene Benalaxyl 0.022152418613725227 3 +2,3-Benzofluorene Benalaxyl 0.0012307452192194589 1 +Indeno[1,2,3-cd]pyrene Benalaxyl 0.00281828068463243 1 +Benzophenone Benalaxyl 7.88350181013205e-05 1 +4-Methylbenzophenone Benalaxyl 0.03436731446866057 5 +2,6-Dichloro-4-nitroaniline Benalaxyl 0.0027275292811651157 1 +Triclosan Benalaxyl 0.002517368280237758 3 +Drometrizole Benalaxyl 0.020226895623845446 5 +Enzacamene Benalaxyl 0.09622504755636599 16 +Octrizole Benalaxyl 0.000860364712220325 2 +1,2,7,9-Tetrachlorodibenzofuran Benalaxyl 0.017385042866890847 2 +2,2',3,4,5,5',6-Heptachlorobiphenyl Benalaxyl 0.0006770770512204228 1 +2,4,6-Trichlorobiphenyl Benalaxyl 0.0016193147597556225 2 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Benalaxyl 0.0002467267592021937 1 +beta-Hexachlorocyclohexane Benalaxyl 0.01860892492806084 7 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Benalaxyl 0.006068306836302125 8 +Lindane Benalaxyl 0.006382304538757226 8 +delta-Hexachlorocyclohexane Benalaxyl 0.006018216655174427 8 +epsilon-Hexachlorocyclohexane Benalaxyl 0.008721344167854087 9 +Pentachlorobenzene Benalaxyl 0.0014501108432495634 1 +Hexachlorobenzene Benalaxyl 0.0009105051601250171 1 +2,4'-Dichlorodiphenyldichloroethylene Benalaxyl 0.0010467369179248426 1 +2,4'-Dichlorodiphenyldichloroethane Benalaxyl 0.0028592907684475864 3 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Benalaxyl 0.029730651023019788 2 +2,4,4'-Trichlorobiphenyl Benalaxyl 0.0016012536860183643 1 +2,2',4,5,5'-Pentachlorobiphenyl Benalaxyl 0.0018012430827600778 2 +2,3',4,4',5-Pentachlorobiphenyl Benalaxyl 0.0032196806551611505 2 +2,2',3,4,4',5'-Hexachlorobiphenyl Benalaxyl 0.001841463147867013 2 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Benalaxyl 0.0008979617719859008 1 +2,2',5,5'-Tetrachlorobiphenyl Benalaxyl 0.0017129146483228432 2 +2,3',4,6-Tetrachlorobiphenyl Benalaxyl 0.0013758037282516028 2 +2,3',5',6-Tetrachlorobiphenyl Benalaxyl 0.001279296066754329 2 +2,2',3,4',5-Pentachlorobiphenyl Benalaxyl 0.00187131798906763 2 +3,3',4,5,5'-Pentachlorobiphenyl Benalaxyl 0.0007255216601874955 1 +2,3',4,4',5',6-Hexachlorobiphenyl Benalaxyl 0.0005338041252609093 1 +2,3,3',4,5,6-Hexachlorobiphenyl Benalaxyl 0.0034940090981825777 2 +2,3,3',4',5',6-Hexachlorobiphenyl Benalaxyl 0.00035978143677749963 1 +cis-Prallethrin Benalaxyl 0.0005550138122744786 2 +trans-Prallethrin Benalaxyl 0.018914018261736408 7 +cis-Resmethrin Benalaxyl 0.004338878516638552 8 +cis-Tetramethrin Benalaxyl 0.023864483144651186 5 +trans-Tetramethrin Benalaxyl 0.021858803165012205 2 +Bifenthrin Benalaxyl 0.06306003095968411 3 +Fenpropathrin Benalaxyl 0.020797907472978355 9 +trans-Phenothrin Benalaxyl 0.0007405360275394202 1 +cis-Cyphenothrin Benalaxyl 0.026516861021745115 12 +cis-Fenvalerate Benalaxyl 0.0035342381965097524 3 +trans-Fenvalerate Benalaxyl 0.005929155149840509 5 +Deltamethrin Benalaxyl 0.009467909343296024 8 +Tefluthrin Benalaxyl 0.003734436018720288 6 +Transfluthrin Benalaxyl 0.012578604487485058 3 +cis-Permethrin Benalaxyl 0.0027916776509177644 3 +trans-Permethrin Benalaxyl 0.0035267421994938856 3 +cis-Allethrin Benalaxyl 0.0009212666154839001 3 +trans-Allethrin Benalaxyl 0.007669392914252736 5 +cis-Cypermethrin_isomer1 Benalaxyl 0.0028418607496978753 4 +trans-Cypermethrin_isomer1 Benalaxyl 0.0014806017389449194 3 +cis-Cypermethrin_isomer2 Benalaxyl 0.008866247902750823 7 +trans-Cypermethrin_isomer2 Benalaxyl 0.004029347426486155 6 +cis-Cyfluthrin_isomer1 Benalaxyl 0.01699756059465073 3 +trans-Cyfluthrin_isomer1 Benalaxyl 0.022515201619533527 6 +cis-Cyfluthrin_isomer2 Benalaxyl 0.015625415939106678 12 +trans-Cyfluthrin_Isomer2 Benalaxyl 0.0029851373392987264 3 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Benalaxyl 0.009671189100580535 3 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Benalaxyl 0.004583193350796727 3 +Estragole Benalaxyl 0.007853956177196432 3 +Benzyl benzoate Benalaxyl 0.04788150373556232 4 +Benzyl cinnamate Benalaxyl 0.027074675225030504 7 +Benzyl salicylate Benalaxyl 0.003136895062755154 2 +Camphor Benalaxyl 0.02118717974581474 2 +Eucalyptol Benalaxyl 0.011778712583081741 2 +Limonene Benalaxyl 0.01874905473700994 2 +Isomethyl-alpha-ionone Benalaxyl 0.0021279666440754993 1 +delta-Iraldeine Benalaxyl 0.0011718090427803854 4 +Safrole Benalaxyl 0.04340101210801542 3 +Cashmeran Benalaxyl 0.01212178946915655 8 +Celestolide Benalaxyl 0.0072099893350873545 6 +Phantolide Benalaxyl 0.009882111068225407 4 +Propham Benalaxyl 0.029785103947420417 3 +Thiobencarb Benalaxyl 0.0002867353790898464 1 +Isoprocarb Benalaxyl 0.004992538610166923 1 +Linuron Benalaxyl 0.06208206210330023 10 +Metobromuron Benalaxyl 0.02628127058527895 4 +Monolinuron Benalaxyl 0.011911370881903489 5 +Pirimicarb Benalaxyl 0.0002397945855258544 1 +Benalaxyl Benalaxyl 1.0 32 +Benzoximate Benalaxyl 0.00526041350674481 3 +Boscalid Benalaxyl 0.010860013807069687 4 +Myclobutanil Benalaxyl 0.024884068771567815 9 +Oxadixyl Benalaxyl 0.012709571377942075 8 +Picoxystrobin Benalaxyl 0.046798960965175385 12 +Piperonyl butoxide Benalaxyl 0.12277972322277153 9 +Terbumeton Benalaxyl 0.0009584015898713639 3 +Rotenone Benalaxyl 0.00044611660777967504 1 +Enilconazole Benalaxyl 0.10670045780240522 7 +Acibenzolar-S-methyl Benalaxyl 0.0004238918588736443 1 +Bupirimate Benalaxyl 0.08019477778972495 15 +Buprofezin Benalaxyl 0.010270629545162361 10 +Carboxin Benalaxyl 0.012639834188143148 4 +Ethofumesate Benalaxyl 0.11935916738712983 12 +Fenamidone Benalaxyl 0.04001833146441783 15 +Benzo[b]naphtho[2,1-d]thiophene Benzoximate 0.0013327015549893992 1 +Dibenzanthracene Benzoximate 0.003007844067592539 1 +Triclosan Benzoximate 0.013871445089488586 5 +Drometrizole Benzoximate 0.008662831766228314 3 +Enzacamene Benzoximate 0.008546594936683046 4 +1,2,7,9-Tetrachlorodibenzofuran Benzoximate 0.0030592019438880663 4 +2,2',3,4,5,5',6-Heptachlorobiphenyl Benzoximate 0.001848676723160002 3 +2,4,6-Trichlorobiphenyl Benzoximate 0.07094855159516404 5 +beta-Hexachlorocyclohexane Benzoximate 0.016317561370300878 12 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Benzoximate 0.005890634214785531 8 +Lindane Benzoximate 0.0067591183162215174 7 +delta-Hexachlorocyclohexane Benzoximate 0.0059650474902470775 6 +epsilon-Hexachlorocyclohexane Benzoximate 0.006771664210380946 7 +2,4'-Dichlorodiphenyldichloroethylene Benzoximate 0.0160368083876215 9 +2,4'-Dichlorodiphenyldichloroethane Benzoximate 0.000705535034193587 3 +2,4'-Dichlorodiphenyltrichloroethane Benzoximate 0.000626611432481046 3 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Benzoximate 0.009286815402292542 3 +2,4,4'-Trichlorobiphenyl Benzoximate 0.06071398423224621 3 +2,2',4,5,5'-Pentachlorobiphenyl Benzoximate 0.006118909631085401 5 +2,3',4,4',5-Pentachlorobiphenyl Benzoximate 0.007721702432947349 4 +2,2',3,4,4',5'-Hexachlorobiphenyl Benzoximate 0.00045989782231789706 3 +2,2',4,4',5,5'-Hexachlorobiphenyl Benzoximate 0.00027683606708356736 2 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Benzoximate 0.0015111663311204334 2 +2,2',5,5'-Tetrachlorobiphenyl Benzoximate 0.008610557703666215 8 +2,3',4,6-Tetrachlorobiphenyl Benzoximate 0.01108356448697125 6 +2,3',5',6-Tetrachlorobiphenyl Benzoximate 0.005131009018763247 4 +2,2',3,4',5-Pentachlorobiphenyl Benzoximate 0.005709189030118837 9 +2,3,3',4,5-Pentachlorobiphenyl Benzoximate 0.0017234207749020276 3 +3,3',4,5,5'-Pentachlorobiphenyl Benzoximate 0.006819468348648617 4 +2,3',4,4',5',6-Hexachlorobiphenyl Benzoximate 0.00026890739538112056 2 +2,3,3',4,5,6-Hexachlorobiphenyl Benzoximate 0.0012328519978618228 6 +2,3,3',4',5',6-Hexachlorobiphenyl Benzoximate 0.000985745768790445 5 +2,3,3',4',5,6-Hexachlorobiphenyl Benzoximate 0.0005853111415666565 3 +2,3,3',4',5,5',6-Heptachlorobiphenyl Benzoximate 0.0012422634679599299 2 +cis-Prallethrin Benzoximate 0.009629000344144953 4 +trans-Prallethrin Benzoximate 0.0825283934910909 18 +trans-Resmethrin Benzoximate 0.0009623968644113033 3 +cis-Tetramethrin Benzoximate 0.020804372696754416 6 +trans-Tetramethrin Benzoximate 0.01900705429550748 7 +Bifenthrin Benzoximate 0.030475240898806398 8 +cis-Phenothrin Benzoximate 0.005946421680212224 9 +trans-Phenothrin Benzoximate 0.005925039921300944 11 +Deltamethrin Benzoximate 0.006255003890685787 6 +Chlorpyrifos oxon Benzoximate 0.010651614574046574 5 +lambda-Cyhalothrin Benzoximate 0.010623947333627712 2 +Tefluthrin Benzoximate 0.0002165030836590117 1 +Transfluthrin Benzoximate 0.0322060175440023 6 +cis-Permethrin Benzoximate 0.0018683000753154848 3 +trans-Permethrin Benzoximate 0.001981534333270139 3 +cis-Allethrin Benzoximate 0.06522505921409599 13 +trans-Allethrin Benzoximate 0.003911574680003258 9 +cis-Cypermethrin_isomer1 Benzoximate 0.0016673811545776832 6 +trans-Cypermethrin_isomer1 Benzoximate 0.006386466914743852 5 +cis-Cypermethrin_isomer2 Benzoximate 0.00423412684946186 5 +trans-Cypermethrin_isomer2 Benzoximate 0.04722086684272756 15 +cis-Cyfluthrin_isomer1 Benzoximate 0.015097848372574928 10 +trans-Cyfluthrin_isomer1 Benzoximate 0.020443429901188647 9 +cis-Cyfluthrin_isomer2 Benzoximate 0.01321130021882756 5 +trans-Cyfluthrin_Isomer2 Benzoximate 0.03712867401059896 8 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Benzoximate 0.006984621345711361 4 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Benzoximate 0.0039830029746825805 2 +Benzyl cinnamate Benzoximate 0.09021353451917846 7 +Phantolide Benzoximate 0.000994855137074681 1 +Iprovalicarb isomer 2 Benzoximate 0.010591744237084892 8 +Thiobencarb Benzoximate 0.005802177578551486 1 +Linuron Benzoximate 0.02124634795772395 11 +Metobromuron Benzoximate 0.005447459430871628 5 +Benalaxyl Benzoximate 0.00526041350674481 3 +Benzoximate Benzoximate 1.0 35 +Boscalid Benzoximate 0.046071388639431256 8 +Myclobutanil Benzoximate 0.03605520404533714 8 +Oxadixyl Benzoximate 0.7395950593898715 14 +Picoxystrobin Benzoximate 0.0006584963497945016 2 +Rotenone Benzoximate 0.04813018028447851 9 +Enilconazole Benzoximate 0.00854608065995736 6 +Bupirimate Benzoximate 0.013161125771438948 3 +Buprofezin Benzoximate 0.005724512691352124 6 +Carboxin Benzoximate 0.008372547562059214 4 +Ethofumesate Benzoximate 0.0019639190156446325 4 +Fenamidone Benzoximate 0.0014714555648693989 4 +Perylene Boscalid 0.00321731217654157 2 +para-Terphenyl Boscalid 0.006479345910657672 2 +Benzo[b]naphtho[2,1-d]thiophene Boscalid 0.0067118760322313785 3 +Benzofluoranthene Boscalid 0.007073494471099673 2 +Benzo(k)fluoranthene Boscalid 0.004865752369934937 2 +Indeno[1,2,3-cd]pyrene Boscalid 0.02644016329777656 4 +Dibenzanthracene Boscalid 0.017556713889013604 3 +Benzophenone Boscalid 0.000761287118673183 2 +4-Methylbenzophenone Boscalid 0.008394110491725145 1 +2,4,6-Tribromophenol Boscalid 0.0006277168551256998 1 +2,6-Dichloro-4-nitroaniline Boscalid 0.00389291351811689 2 +Triclosan Boscalid 0.16942009406996802 10 +Drometrizole Boscalid 0.006347655923617255 2 +Enzacamene Boscalid 0.013726519010270081 6 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Boscalid 0.021704989487397273 5 +1,2,7,9-Tetrachlorodibenzofuran Boscalid 0.006258150565093489 4 +2,2',3,4,5,5',6-Heptachlorobiphenyl Boscalid 0.028161523044464024 4 +2,4,6-Trichlorobiphenyl Boscalid 0.018668620318933942 5 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Boscalid 0.007389608811648863 3 +Mirex Boscalid 0.0003155264898951811 1 +beta-Hexachlorocyclohexane Boscalid 0.003728764863261144 4 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Boscalid 0.0012492813608944605 5 +Lindane Boscalid 0.001672948026586969 5 +delta-Hexachlorocyclohexane Boscalid 0.0005790789108366001 3 +epsilon-Hexachlorocyclohexane Boscalid 0.006185086567249116 7 +Pentachlorobenzene Boscalid 0.052069171538724396 5 +Hexachlorobenzene Boscalid 0.07558367956100656 7 +2,4'-Dichlorodiphenyldichloroethylene Boscalid 0.009529471522585408 8 +2,4'-Dichlorodiphenyldichloroethane Boscalid 0.02711258349312493 8 +2,4'-Dichlorodiphenyltrichloroethane Boscalid 0.0027294319579167815 5 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Boscalid 0.029854441726565335 2 +2,4,4'-Trichlorobiphenyl Boscalid 0.007302300895033556 4 +2,2',4,5,5'-Pentachlorobiphenyl Boscalid 0.032441164938633395 6 +2,3',4,4',5-Pentachlorobiphenyl Boscalid 0.0016785034342207906 3 +2,2',3,4,4',5'-Hexachlorobiphenyl Boscalid 0.021294738556547507 6 +2,2',4,4',5,5'-Hexachlorobiphenyl Boscalid 0.0027705954199799495 7 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Boscalid 0.01977478686567503 5 +2,2',5,5'-Tetrachlorobiphenyl Boscalid 0.04973993620269476 7 +2,3',4,6-Tetrachlorobiphenyl Boscalid 0.020483912370552228 8 +2,3',5',6-Tetrachlorobiphenyl Boscalid 0.020032172709812453 5 +2,2',3,4',5-Pentachlorobiphenyl Boscalid 0.04240191361955959 9 +2,3,3',4,5-Pentachlorobiphenyl Boscalid 0.005098235125700376 6 +3,3',4,5,5'-Pentachlorobiphenyl Boscalid 0.0012081485664747961 3 +2,3',4,4',5',6-Hexachlorobiphenyl Boscalid 0.009416992966699855 6 +2,3,3',4,5,6-Hexachlorobiphenyl Boscalid 0.00673683182839067 8 +2,3,3',4',5',6-Hexachlorobiphenyl Boscalid 0.00901003576546339 7 +2,3,3',4',5,6-Hexachlorobiphenyl Boscalid 0.00127970275727569 4 +2,3,3',4',5,5',6-Heptachlorobiphenyl Boscalid 0.0064980387651689215 5 +cis-Prallethrin Boscalid 0.0008968183313549648 4 +trans-Prallethrin Boscalid 0.08155552167578792 8 +cis-Resmethrin Boscalid 0.009450725784639307 6 +trans-Resmethrin Boscalid 0.006823020404139998 5 +cis-Tetramethrin Boscalid 0.0029890245234380276 7 +trans-Tetramethrin Boscalid 0.011722421778214583 5 +Bifenthrin Boscalid 0.08001335481254711 8 +Fenpropathrin Boscalid 0.007307620201949657 5 +cis-Phenothrin Boscalid 0.01670756339399865 9 +trans-Phenothrin Boscalid 0.017128783201031974 8 +cis-Cyphenothrin Boscalid 0.0013913572512660318 1 +cis-Fenvalerate Boscalid 0.0038135491774937006 3 +trans-Fenvalerate Boscalid 0.005816920476173457 4 +Deltamethrin Boscalid 0.016337846071632148 3 +Chlorpyrifos oxon Boscalid 0.02420509319982581 16 +lambda-Cyhalothrin Boscalid 0.0010983227355045692 1 +Tefluthrin Boscalid 0.00022425260060616122 2 +Transfluthrin Boscalid 0.11097198524493683 6 +cis-Permethrin Boscalid 0.018343416203481365 4 +trans-Permethrin Boscalid 0.021744727966444336 6 +cis-Allethrin Boscalid 0.020707549264291976 8 +trans-Allethrin Boscalid 0.009001792969589981 5 +cis-Cypermethrin_isomer1 Boscalid 0.0034198429411842557 4 +trans-Cypermethrin_isomer1 Boscalid 0.011055915386458587 7 +cis-Cypermethrin_isomer2 Boscalid 0.0039322936139267175 5 +trans-Cypermethrin_isomer2 Boscalid 0.0333430724566926 8 +cis-Cyfluthrin_isomer1 Boscalid 0.28053466643595654 10 +trans-Cyfluthrin_isomer1 Boscalid 0.35915346440146323 13 +cis-Cyfluthrin_isomer2 Boscalid 0.03552423579377475 7 +trans-Cyfluthrin_Isomer2 Boscalid 0.10624362004600992 8 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Boscalid 0.014814933772277683 5 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Boscalid 0.0077230463940802675 5 +Estragole Boscalid 0.014587021318553668 3 +Benzyl benzoate Boscalid 0.0015535765663039801 1 +Benzyl cinnamate Boscalid 0.002314378899068057 3 +Benzyl salicylate Boscalid 0.01330498810299286 3 +Camphor Boscalid 0.0005985128473057187 1 +Eucalyptol Boscalid 0.011019689271253644 3 +Limonene Boscalid 0.003564059696348536 3 +Isomethyl-alpha-ionone Boscalid 0.0013316619253776194 1 +delta-Iraldeine Boscalid 0.0025539183560305398 2 +Safrole Boscalid 0.0011666309044032974 1 +Cashmeran Boscalid 0.01626432138041687 4 +Celestolide Boscalid 0.015799567808816483 2 +Phantolide Boscalid 0.016374521066695118 1 +Iprovalicarb isomer 2 Boscalid 0.025990654834343332 6 +Thiobencarb Boscalid 0.005587212219473427 4 +Isoprocarb Boscalid 0.0024292533728764287 1 +Linuron Boscalid 0.013639259688898848 12 +Metobromuron Boscalid 0.004486623084080125 7 +Monolinuron Boscalid 0.005196217378431075 5 +Pirimicarb Boscalid 0.0015262856315098124 1 +Benalaxyl Boscalid 0.010860013807069687 4 +Benzoximate Boscalid 0.046071388639431256 8 +Boscalid Boscalid 0.9999999999999994 41 +Butafenacil Boscalid 0.009987235961459576 2 +Myclobutanil Boscalid 0.013318966318796985 7 +Oxadixyl Boscalid 0.01776292213595945 6 +Picoxystrobin Boscalid 0.002405172142296382 4 +Terbumeton Boscalid 0.012834637447319728 4 +Rotenone Boscalid 0.7591952673792465 6 +Enilconazole Boscalid 0.006477733769105821 5 +Acibenzolar-S-methyl Boscalid 0.0006559498125107062 1 +Bupirimate Boscalid 0.007343546411244261 6 +Buprofezin Boscalid 0.16077339897947077 7 +Carboxin Boscalid 0.004609653039224778 1 +Ethofumesate Boscalid 0.0013748628337669718 5 +Fenamidone Boscalid 0.0004504195432699507 4 +Perylene Butafenacil 0.002533257463670457 1 +para-Terphenyl Butafenacil 0.006247740616908604 1 +Benzo[b]naphtho[2,1-d]thiophene Butafenacil 0.03725219241346146 1 +Benzofluoranthene Butafenacil 0.006748587422060225 1 +Benzo(k)fluoranthene Butafenacil 0.003842981348972544 1 +Indeno[1,2,3-cd]pyrene Butafenacil 0.0056199970047521594 1 +Dibenzanthracene Butafenacil 0.06489132663333422 2 +Triclosan Butafenacil 0.05659431075174911 2 +Enzacamene Butafenacil 0.0013760815030575198 1 +Octrizole Butafenacil 0.00892632886117316 1 +beta-Hexachlorocyclohexane Butafenacil 0.009300396546751709 2 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Butafenacil 0.0034447490015295013 2 +Lindane Butafenacil 0.004939428525712676 2 +delta-Hexachlorocyclohexane Butafenacil 0.0031259640778275276 2 +epsilon-Hexachlorocyclohexane Butafenacil 0.0036277227678194065 2 +Fenpropathrin Butafenacil 0.06807596657798429 4 +cis-Cyphenothrin Butafenacil 0.19434102920883606 3 +Flucythrinate_isomer1 Butafenacil 0.24346807772853415 3 +Flucythrinate_isomer2 Butafenacil 0.26532744957046417 3 +cis-Fenvalerate Butafenacil 0.2499134668286549 4 +trans-Fenvalerate Butafenacil 0.2740635704254977 5 +Deltamethrin Butafenacil 0.02388523473476229 6 +Chlorpyrifos oxon Butafenacil 0.0014028898238185345 1 +lambda-Cyhalothrin Butafenacil 0.0029481799847099815 1 +Tefluthrin Butafenacil 0.003248673231597303 1 +trans-Cypermethrin_isomer1 Butafenacil 0.0009799196545176617 3 +cis-Cypermethrin_isomer2 Butafenacil 0.006698464113495687 1 +cis-Cyfluthrin_isomer1 Butafenacil 0.006819958219577352 2 +trans-Cyfluthrin_isomer1 Butafenacil 0.005978635635842923 2 +cis-Cyfluthrin_isomer2 Butafenacil 0.007504582203693869 5 +trans-Cyfluthrin_Isomer2 Butafenacil 0.002965232890159789 3 +Benzyl cinnamate Butafenacil 0.017711560198769367 1 +Linuron Butafenacil 0.006574361584404939 1 +Metobromuron Butafenacil 0.01625957481844332 1 +Monolinuron Butafenacil 0.022631493480589016 2 +Pirimicarb Butafenacil 0.004012067234873539 1 +Boscalid Butafenacil 0.009987235961459576 2 +Butafenacil Butafenacil 1.0 12 +Oxadixyl Butafenacil 0.008028602192810905 1 +Picoxystrobin Butafenacil 0.0014206382356036149 3 +Terbumeton Butafenacil 0.024393228079247323 4 +Rotenone Butafenacil 0.0012446098611169616 2 +Carboxin Butafenacil 0.01926867908587934 2 +Ethofumesate Butafenacil 0.0317854774013463 1 +Perylene Myclobutanil 0.0015717545649436182 1 +Phenanthrene Myclobutanil 0.0016022159986141514 2 +Anthracene Myclobutanil 0.001050009674826782 1 +Acenaphthene Myclobutanil 0.00037335851785033457 2 +para-Terphenyl Myclobutanil 0.007386151805771959 2 +Benzo[b]naphtho[2,1-d]thiophene Myclobutanil 0.004711424540694093 3 +2,3-Benzofluorene Myclobutanil 0.01333878895250785 3 +Benzofluoranthene Myclobutanil 0.0028783795744145215 1 +Benzo(k)fluoranthene Myclobutanil 0.002371305280621388 1 +Indeno[1,2,3-cd]pyrene Myclobutanil 0.08129516973473505 4 +Dibenzanthracene Myclobutanil 0.009366116704298485 4 +Benzophenone Myclobutanil 0.006500612589461042 5 +4-Methylbenzophenone Myclobutanil 0.01363436973167736 6 +2,4,6-Tribromophenol Myclobutanil 0.0018187639829627521 1 +2,6-Dichloro-4-nitroaniline Myclobutanil 0.09449641128887559 8 +1-Methylphenanthrene Myclobutanil 0.0012353728502870435 4 +Triclosan Myclobutanil 0.01313117444690353 7 +Drometrizole Myclobutanil 0.03568662039977754 10 +Enzacamene Myclobutanil 0.20538469664160885 47 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Myclobutanil 0.005991591231533233 5 +Octrizole Myclobutanil 0.0015252546923490069 2 +2,2',3,4,5,5',6-Heptachlorobiphenyl Myclobutanil 0.005119177941808639 3 +2,4,6-Trichlorobiphenyl Myclobutanil 0.013277441337149476 10 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Myclobutanil 0.00472291171990982 3 +beta-Hexachlorocyclohexane Myclobutanil 0.07025604508143335 28 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Myclobutanil 0.045933985022029354 24 +Lindane Myclobutanil 0.05228737935630691 26 +delta-Hexachlorocyclohexane Myclobutanil 0.04995275427513287 23 +epsilon-Hexachlorocyclohexane Myclobutanil 0.0543201889492157 23 +Pentachlorobenzene Myclobutanil 0.009825012524736167 3 +Hexachlorobenzene Myclobutanil 0.0024229756631842427 1 +2,4'-Dichlorodiphenyldichloroethylene Myclobutanil 0.008014205537949615 5 +2,4'-Dichlorodiphenyldichloroethane Myclobutanil 0.17581641893029246 14 +2,4'-Dichlorodiphenyltrichloroethane Myclobutanil 0.0007383518716050359 1 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Myclobutanil 0.0033085439719520806 1 +2,4,4'-Trichlorobiphenyl Myclobutanil 0.009066738915769862 7 +2,2',4,5,5'-Pentachlorobiphenyl Myclobutanil 0.007511853303689218 4 +2,3',4,4',5-Pentachlorobiphenyl Myclobutanil 0.009057391511289111 4 +2,2',3,4,4',5'-Hexachlorobiphenyl Myclobutanil 0.00804477260666153 4 +2,2',4,4',5,5'-Hexachlorobiphenyl Myclobutanil 0.031222762842416714 3 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Myclobutanil 0.007315438328449783 3 +2,2',5,5'-Tetrachlorobiphenyl Myclobutanil 0.007494822436846223 5 +2,3',4,6-Tetrachlorobiphenyl Myclobutanil 0.007599120501794586 3 +2,3',5',6-Tetrachlorobiphenyl Myclobutanil 0.007925809276885284 4 +2,2',3,4',5-Pentachlorobiphenyl Myclobutanil 0.007555551655475711 4 +2,3,3',4,5-Pentachlorobiphenyl Myclobutanil 0.008815847185326965 3 +3,3',4,5,5'-Pentachlorobiphenyl Myclobutanil 0.008913324451007542 3 +2,3',4,4',5',6-Hexachlorobiphenyl Myclobutanil 0.00837366836015235 3 +2,3,3',4,5,6-Hexachlorobiphenyl Myclobutanil 0.009072894910546189 4 +2,3,3',4',5',6-Hexachlorobiphenyl Myclobutanil 0.00832116740070797 3 +2,3,3',4',5,6-Hexachlorobiphenyl Myclobutanil 0.005681012681537781 2 +2,3,3',4',5,5',6-Heptachlorobiphenyl Myclobutanil 0.007028641831974191 3 +cis-Prallethrin Myclobutanil 0.0022579591872726778 6 +trans-Prallethrin Myclobutanil 0.010006326746326679 15 +cis-Resmethrin Myclobutanil 0.002139789802152238 9 +trans-Resmethrin Myclobutanil 0.00012768960291600575 1 +cis-Tetramethrin Myclobutanil 0.0037682576444781255 3 +trans-Tetramethrin Myclobutanil 0.0005308654039047354 1 +Bifenthrin Myclobutanil 0.009432268701458173 5 +Fenpropathrin Myclobutanil 0.015740898019041237 10 +trans-Phenothrin Myclobutanil 0.00010705446715014444 1 +cis-Cyphenothrin Myclobutanil 0.004975388470488123 7 +Flucythrinate_isomer2 Myclobutanil 0.00011232026097046154 1 +cis-Fenvalerate Myclobutanil 0.0013995924047393894 4 +trans-Fenvalerate Myclobutanil 0.011462413454438838 5 +Deltamethrin Myclobutanil 0.0063816659200735485 9 +Chlorpyrifos oxon Myclobutanil 0.23681987237782184 21 +lambda-Cyhalothrin Myclobutanil 0.0004914029172050592 1 +Tefluthrin Myclobutanil 0.08304184131521132 4 +Transfluthrin Myclobutanil 0.021731949154406873 12 +cis-Permethrin Myclobutanil 0.002730513894031532 3 +trans-Permethrin Myclobutanil 0.003524004426607532 2 +trans-Allethrin Myclobutanil 0.005368216565917811 8 +cis-Cypermethrin_isomer1 Myclobutanil 0.004208390810725811 5 +trans-Cypermethrin_isomer1 Myclobutanil 0.01082516786502185 6 +cis-Cypermethrin_isomer2 Myclobutanil 0.008675212676395096 6 +trans-Cypermethrin_isomer2 Myclobutanil 0.004779369055553855 10 +cis-Cyfluthrin_isomer1 Myclobutanil 0.005422887109621234 5 +trans-Cyfluthrin_isomer1 Myclobutanil 0.006142110109969807 8 +cis-Cyfluthrin_isomer2 Myclobutanil 0.005169226012402356 5 +trans-Cyfluthrin_Isomer2 Myclobutanil 0.007080838423572243 10 +Estragole Myclobutanil 0.030841359783548555 5 +Benzyl benzoate Myclobutanil 0.20317998923941138 9 +Benzyl cinnamate Myclobutanil 0.17125748408091868 17 +Benzyl salicylate Myclobutanil 0.09418240873849489 6 +Camphor Myclobutanil 0.026989255139840403 4 +Eucalyptol Myclobutanil 0.03691861028286213 3 +Limonene Myclobutanil 0.09786415464002726 3 +Isomethyl-alpha-ionone Myclobutanil 0.004360643454039125 5 +delta-Iraldeine Myclobutanil 0.007503840466078456 8 +Safrole Myclobutanil 0.0030228172309239285 2 +Cashmeran Myclobutanil 0.07338669138721796 12 +Celestolide Myclobutanil 0.006816458499313545 6 +Phantolide Myclobutanil 0.000660478288644686 2 +Propham Myclobutanil 0.01141438375576847 2 +Thiobencarb Myclobutanil 0.02499027618480757 6 +Isoprocarb Myclobutanil 0.04848462056726402 5 +Linuron Myclobutanil 0.09478988038380835 30 +Metobromuron Myclobutanil 0.0012386705068442104 3 +Monolinuron Myclobutanil 0.04673624859378705 11 +Benalaxyl Myclobutanil 0.024884068771567815 9 +Benzoximate Myclobutanil 0.03605520404533714 8 +Boscalid Myclobutanil 0.013318966318796985 7 +Myclobutanil Myclobutanil 1.0 69 +Oxadixyl Myclobutanil 0.08259660293923002 30 +Picoxystrobin Myclobutanil 0.030833423044135683 6 +Piperonyl butoxide Myclobutanil 0.05951744220115491 13 +Terbumeton Myclobutanil 0.0073027021723564385 7 +Rotenone Myclobutanil 0.0007462983918969561 3 +Enilconazole Myclobutanil 0.07726756552900872 23 +Acibenzolar-S-methyl Myclobutanil 0.02941092953203582 9 +Bupirimate Myclobutanil 0.2102072941771961 22 +Buprofezin Myclobutanil 0.050248212191555675 23 +Carboxin Myclobutanil 0.006786611550508951 5 +Ethofumesate Myclobutanil 0.1558977110222132 19 +Fenamidone Myclobutanil 0.11173292584219889 10 +Acenaphthene Oxadixyl 0.0009987059590504147 2 +Fluoranthene Oxadixyl 0.025791628242785018 2 +Pyrene Oxadixyl 0.020042771621261418 2 +para-Terphenyl Oxadixyl 0.03407338442294108 2 +Benzo[b]naphtho[2,1-d]thiophene Oxadixyl 0.061143252195432846 6 +Dibenzanthracene Oxadixyl 0.0006112163321522216 1 +Benzophenone Oxadixyl 0.000572823937051084 2 +4-Methylbenzophenone Oxadixyl 0.0020610186038353194 2 +2,6-Dichloro-4-nitroaniline Oxadixyl 0.004584953765445794 4 +1-Methylphenanthrene Oxadixyl 0.0015891780559058116 2 +Triclosan Oxadixyl 0.07454204554768966 7 +Drometrizole Oxadixyl 0.048084230366012455 10 +Enzacamene Oxadixyl 0.09836210723342978 27 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Oxadixyl 0.0008811196129975992 3 +Octrizole Oxadixyl 0.0003609753568001607 3 +1,2,7,9-Tetrachlorodibenzofuran Oxadixyl 0.002547961948859184 1 +2,4,6-Trichlorobiphenyl Oxadixyl 0.0637492026350957 5 +beta-Hexachlorocyclohexane Oxadixyl 0.06893358806960832 27 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Oxadixyl 0.052627675832995865 16 +Lindane Oxadixyl 0.05801081079680525 17 +delta-Hexachlorocyclohexane Oxadixyl 0.05632093059761968 16 +epsilon-Hexachlorocyclohexane Oxadixyl 0.055543657890425334 17 +Pentachlorobenzene Oxadixyl 0.0005653669280898165 1 +2,4'-Dichlorodiphenyldichloroethylene Oxadixyl 0.009846232885556087 2 +2,4'-Dichlorodiphenyldichloroethane Oxadixyl 0.001527268319641317 5 +2,4'-Dichlorodiphenyltrichloroethane Oxadixyl 0.00015666170499274078 1 +2,4,4'-Trichlorobiphenyl Oxadixyl 0.05512590333586936 4 +2,2',4,5,5'-Pentachlorobiphenyl Oxadixyl 0.00010762114806085754 1 +2,3',4,4',5-Pentachlorobiphenyl Oxadixyl 0.00025640740572540125 1 +2,2',3,4,4',5'-Hexachlorobiphenyl Oxadixyl 0.00015518012913508065 1 +2,2',4,4',5,5'-Hexachlorobiphenyl Oxadixyl 0.01551951347660607 1 +2,2',5,5'-Tetrachlorobiphenyl Oxadixyl 0.002382208071674563 3 +2,3',4,6-Tetrachlorobiphenyl Oxadixyl 0.0004251471175286938 1 +2,2',3,4',5-Pentachlorobiphenyl Oxadixyl 6.67395426586992e-05 1 +2,3,3',4,5,6-Hexachlorobiphenyl Oxadixyl 0.00030439694731344553 2 +cis-Prallethrin Oxadixyl 0.00203109124366647 2 +trans-Prallethrin Oxadixyl 0.03423536247357543 11 +cis-Resmethrin Oxadixyl 0.013184720087478377 11 +cis-Tetramethrin Oxadixyl 0.008483766102857325 7 +Bifenthrin Oxadixyl 0.08037571629166441 9 +Fenpropathrin Oxadixyl 0.006269963288773368 8 +cis-Phenothrin Oxadixyl 0.0004618277221377722 1 +trans-Phenothrin Oxadixyl 7.942522990044245e-05 1 +cis-Cyphenothrin Oxadixyl 0.0006879805530664086 3 +cis-Fenvalerate Oxadixyl 0.0001129317371718266 1 +trans-Fenvalerate Oxadixyl 0.0001916805500823575 2 +Deltamethrin Oxadixyl 0.012805021795001235 8 +Chlorpyrifos oxon Oxadixyl 0.024327751094230042 15 +Tefluthrin Oxadixyl 0.009256228764140203 2 +Transfluthrin Oxadixyl 0.11826660204524385 12 +cis-Permethrin Oxadixyl 0.00027812097579079287 2 +trans-Permethrin Oxadixyl 0.00017942349902899028 1 +cis-Allethrin Oxadixyl 0.0003231473142421498 1 +trans-Allethrin Oxadixyl 0.004325461853145841 5 +cis-Cypermethrin_isomer1 Oxadixyl 0.003459820053095627 7 +trans-Cypermethrin_isomer1 Oxadixyl 0.008368726372394034 2 +cis-Cypermethrin_isomer2 Oxadixyl 0.0064120914778903965 6 +trans-Cypermethrin_isomer2 Oxadixyl 0.043020688023729235 13 +cis-Cyfluthrin_isomer1 Oxadixyl 0.01586118882752234 7 +trans-Cyfluthrin_isomer1 Oxadixyl 0.025296735448969546 11 +cis-Cyfluthrin_isomer2 Oxadixyl 0.021374067593272563 7 +trans-Cyfluthrin_Isomer2 Oxadixyl 0.03146078786624524 6 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Oxadixyl 0.00017884747635436152 1 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Oxadixyl 0.00802400935793164 2 +Estragole Oxadixyl 0.019659736003692137 3 +Benzyl benzoate Oxadixyl 0.02715056500430196 3 +Benzyl cinnamate Oxadixyl 0.13976218586807077 11 +Benzyl salicylate Oxadixyl 0.00018451368884523172 1 +Camphor Oxadixyl 0.0023907574247689738 3 +Eucalyptol Oxadixyl 0.00399231825713734 2 +Coumarin Oxadixyl 0.00013064353747668173 1 +Limonene Oxadixyl 0.06147531103934845 1 +Isomethyl-alpha-ionone Oxadixyl 0.06142058531767093 7 +delta-Iraldeine Oxadixyl 0.007716598291118097 9 +Safrole Oxadixyl 0.002892814715262726 3 +Cashmeran Oxadixyl 0.07915706357072157 10 +Celestolide Oxadixyl 0.020532864834200627 6 +Phantolide Oxadixyl 0.014045990588407284 8 +Propham Oxadixyl 0.007169905401452645 1 +Thiobencarb Oxadixyl 0.04603320089457661 6 +Isoprocarb Oxadixyl 7.849525238555396e-05 1 +Linuron Oxadixyl 0.11421815635116618 21 +Metobromuron Oxadixyl 0.03576289629944373 7 +Monolinuron Oxadixyl 0.10233511304834889 10 +Pirimicarb Oxadixyl 0.024973939356522378 6 +Benalaxyl Oxadixyl 0.012709571377942075 8 +Benzoximate Oxadixyl 0.7395950593898715 14 +Boscalid Oxadixyl 0.01776292213595945 6 +Butafenacil Oxadixyl 0.008028602192810905 1 +Myclobutanil Oxadixyl 0.08259660293923002 30 +Oxadixyl Oxadixyl 1.0 52 +Picoxystrobin Oxadixyl 0.0057832834626124225 5 +Piperonyl butoxide Oxadixyl 0.051924000971677174 12 +Terbumeton Oxadixyl 0.007203279203157505 9 +Rotenone Oxadixyl 0.010090690249993877 3 +Enilconazole Oxadixyl 0.01767577634021273 11 +Acibenzolar-S-methyl Oxadixyl 0.005059917891576251 6 +Bupirimate Oxadixyl 0.006685024772002079 11 +Buprofezin Oxadixyl 0.13950999548122273 28 +Carboxin Oxadixyl 0.03024599846819319 7 +Ethofumesate Oxadixyl 0.014345386694957156 8 +Fenamidone Oxadixyl 0.00309658302518114 7 +Phenanthrene Picoxystrobin 0.001676851078442368 1 +Anthracene Picoxystrobin 0.0017973862252013747 1 +Fluoranthene Picoxystrobin 0.001955803504610645 1 +Pyrene Picoxystrobin 0.002319392343865463 1 +Benzo[b]naphtho[2,1-d]thiophene Picoxystrobin 0.13800223538436046 3 +Indeno[1,2,3-cd]pyrene Picoxystrobin 0.0027356868832836678 1 +Dicofol Picoxystrobin 0.00023850245122666072 1 +Benzophenone Picoxystrobin 0.0015957816567687348 3 +4-Methylbenzophenone Picoxystrobin 0.011174013722438276 5 +2,6-Dichloro-4-nitroaniline Picoxystrobin 0.00882075609758709 2 +Triclosan Picoxystrobin 0.0035452014917462414 5 +Drometrizole Picoxystrobin 0.005443962376951828 2 +Enzacamene Picoxystrobin 0.02857365016611664 15 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Picoxystrobin 0.011956824385677385 7 +Octrizole Picoxystrobin 0.0005602802625824411 2 +1,2,7,9-Tetrachlorodibenzofuran Picoxystrobin 0.04857693556673057 3 +2,2',3,4,5,5',6-Heptachlorobiphenyl Picoxystrobin 0.022855002614273486 2 +2,4,6-Trichlorobiphenyl Picoxystrobin 0.01406736062518855 4 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Picoxystrobin 0.005809088541339089 2 +beta-Hexachlorocyclohexane Picoxystrobin 0.011816285440812214 5 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Picoxystrobin 0.061976809393788135 6 +Lindane Picoxystrobin 0.06373739443933811 5 +delta-Hexachlorocyclohexane Picoxystrobin 0.07163638359673621 5 +epsilon-Hexachlorocyclohexane Picoxystrobin 0.05190360574749115 6 +Pentachlorobenzene Picoxystrobin 0.028287226677084252 2 +Hexachlorobenzene Picoxystrobin 0.030102898925255923 2 +2,4'-Dichlorodiphenyldichloroethylene Picoxystrobin 0.005573521868421809 3 +2,4'-Dichlorodiphenyldichloroethane Picoxystrobin 0.1405577005918383 5 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Picoxystrobin 0.03185344383226311 5 +2,4,4'-Trichlorobiphenyl Picoxystrobin 0.010625886875912044 2 +2,2',4,5,5'-Pentachlorobiphenyl Picoxystrobin 0.016981553561694167 3 +2,3',4,4',5-Pentachlorobiphenyl Picoxystrobin 0.010191761663924905 2 +2,2',3,4,4',5'-Hexachlorobiphenyl Picoxystrobin 0.011803103790890645 3 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Picoxystrobin 0.019810192271744353 2 +2,2',5,5'-Tetrachlorobiphenyl Picoxystrobin 0.023916454345042 5 +2,3',4,6-Tetrachlorobiphenyl Picoxystrobin 0.014364818172697432 4 +2,3',5',6-Tetrachlorobiphenyl Picoxystrobin 0.014979687387616016 5 +2,2',3,4',5-Pentachlorobiphenyl Picoxystrobin 0.024154583545242733 2 +3,3',4,5,5'-Pentachlorobiphenyl Picoxystrobin 0.008632863486942428 1 +2,3',4,4',5',6-Hexachlorobiphenyl Picoxystrobin 0.009346163511052013 2 +2,3,3',4,5,6-Hexachlorobiphenyl Picoxystrobin 0.013086473273414995 3 +2,3,3',4',5',6-Hexachlorobiphenyl Picoxystrobin 0.006724996888424432 2 +2,3,3',4',5,6-Hexachlorobiphenyl Picoxystrobin 0.0006994830768493508 1 +2,3,3',4',5,5',6-Heptachlorobiphenyl Picoxystrobin 0.0029235434488844615 1 +cis-Prallethrin Picoxystrobin 0.0171617556214202 6 +trans-Prallethrin Picoxystrobin 0.1802212152517794 11 +cis-Resmethrin Picoxystrobin 0.11960967998065795 17 +cis-Tetramethrin Picoxystrobin 0.18103539491344753 11 +trans-Tetramethrin Picoxystrobin 0.16286072719571115 8 +Bifenthrin Picoxystrobin 0.009777569375111095 5 +Fenpropathrin Picoxystrobin 0.07290758241068004 14 +cis-Phenothrin Picoxystrobin 0.00025409053197696053 1 +cis-Cyphenothrin Picoxystrobin 0.26455148779703125 22 +Flucythrinate_isomer1 Picoxystrobin 0.0668361325265884 8 +Flucythrinate_isomer2 Picoxystrobin 0.06957046896181288 7 +cis-Fenvalerate Picoxystrobin 0.1765027229557705 23 +trans-Fenvalerate Picoxystrobin 0.1635062005743589 21 +Deltamethrin Picoxystrobin 0.0946136066052509 17 +Chlorpyrifos oxon Picoxystrobin 0.1154395707974471 6 +lambda-Cyhalothrin Picoxystrobin 0.059353397357156217 8 +Tefluthrin Picoxystrobin 0.1169593139707502 10 +Transfluthrin Picoxystrobin 0.022836706813010806 14 +cis-Permethrin Picoxystrobin 0.13696911606571807 14 +trans-Permethrin Picoxystrobin 0.14854553413550745 14 +cis-Allethrin Picoxystrobin 0.055113905687730745 9 +trans-Allethrin Picoxystrobin 0.3673662688752796 15 +cis-Cypermethrin_isomer1 Picoxystrobin 0.06898198581034906 20 +trans-Cypermethrin_isomer1 Picoxystrobin 0.23341587780056738 22 +cis-Cypermethrin_isomer2 Picoxystrobin 0.11236045135728488 18 +trans-Cypermethrin_isomer2 Picoxystrobin 0.10385670599095569 19 +cis-Cyfluthrin_isomer1 Picoxystrobin 0.13863712480673074 20 +trans-Cyfluthrin_isomer1 Picoxystrobin 0.151384384167924 21 +cis-Cyfluthrin_isomer2 Picoxystrobin 0.05479211712827363 16 +trans-Cyfluthrin_Isomer2 Picoxystrobin 0.17058233412716656 21 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Picoxystrobin 0.0304238790904061 6 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Picoxystrobin 0.022950068293858865 5 +Estragole Picoxystrobin 0.06239751474906481 2 +Benzyl benzoate Picoxystrobin 0.0021030201372739797 3 +Benzyl cinnamate Picoxystrobin 0.004067079221027039 5 +Camphor Picoxystrobin 0.0015260302253765558 3 +Eucalyptol Picoxystrobin 0.01470411091208844 4 +Limonene Picoxystrobin 0.004677684841905001 2 +Isomethyl-alpha-ionone Picoxystrobin 0.0027879246819686133 5 +delta-Iraldeine Picoxystrobin 0.005511161793787555 1 +Safrole Picoxystrobin 0.03672480395791079 2 +Cashmeran Picoxystrobin 0.013632408003560506 9 +Celestolide Picoxystrobin 0.0025634739087471397 5 +Phantolide Picoxystrobin 0.0035687103985012686 6 +Propham Picoxystrobin 0.00013174932893552217 1 +Thiobencarb Picoxystrobin 0.004667008435923405 2 +Isoprocarb Picoxystrobin 0.000242805121390597 1 +Linuron Picoxystrobin 0.007138918021013171 8 +Metobromuron Picoxystrobin 0.0029775965222948297 4 +Monolinuron Picoxystrobin 0.0025174963496894403 3 +Pirimicarb Picoxystrobin 0.0007044079244473491 1 +Benalaxyl Picoxystrobin 0.046798960965175385 12 +Benzoximate Picoxystrobin 0.0006584963497945016 2 +Boscalid Picoxystrobin 0.002405172142296382 4 +Butafenacil Picoxystrobin 0.0014206382356036149 3 +Myclobutanil Picoxystrobin 0.030833423044135683 6 +Oxadixyl Picoxystrobin 0.0057832834626124225 5 +Picoxystrobin Picoxystrobin 0.9999999999999989 61 +Piperonyl butoxide Picoxystrobin 0.003143102577769976 4 +Terbumeton Picoxystrobin 0.006357939506369411 3 +Rotenone Picoxystrobin 0.004328725451400759 9 +Enilconazole Picoxystrobin 0.013222809843030613 8 +Acibenzolar-S-methyl Picoxystrobin 0.00048688062754743624 2 +Bupirimate Picoxystrobin 0.02834437899704071 14 +Buprofezin Picoxystrobin 0.19876674669894973 12 +Carboxin Picoxystrobin 0.03915475632899445 3 +Ethofumesate Picoxystrobin 0.015208293160793463 7 +Fenamidone Picoxystrobin 0.011345966685709261 11 +Drometrizole Piperonyl butoxide 0.00247405794721349 1 +Enzacamene Piperonyl butoxide 0.05780962407221181 10 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Piperonyl butoxide 0.0009470408067295464 2 +Octrizole Piperonyl butoxide 0.005109332228707947 5 +beta-Hexachlorocyclohexane Piperonyl butoxide 0.18012831853270558 7 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Piperonyl butoxide 0.001997173062670292 3 +Lindane Piperonyl butoxide 0.0023195781977258492 3 +delta-Hexachlorocyclohexane Piperonyl butoxide 0.0023963246817632323 2 +epsilon-Hexachlorocyclohexane Piperonyl butoxide 0.0022880899452876347 2 +2,4'-Dichlorodiphenyldichloroethane Piperonyl butoxide 0.0009166569995982953 2 +cis-Prallethrin Piperonyl butoxide 0.001685403281690399 2 +trans-Prallethrin Piperonyl butoxide 0.0012798898629783316 3 +cis-Resmethrin Piperonyl butoxide 0.022575745595055773 16 +cis-Tetramethrin Piperonyl butoxide 0.0001206559828145881 1 +Fenpropathrin Piperonyl butoxide 0.0033755513857469254 6 +cis-Cyphenothrin Piperonyl butoxide 0.014761036130368048 13 +trans-Cyphenothrin Piperonyl butoxide 0.00031449444256698297 1 +Flucythrinate_isomer1 Piperonyl butoxide 0.0007216679360165856 3 +Flucythrinate_isomer2 Piperonyl butoxide 0.00022616289544982656 1 +cis-Fenvalerate Piperonyl butoxide 0.006300669040355558 4 +trans-Fenvalerate Piperonyl butoxide 0.013925684629071214 7 +Deltamethrin Piperonyl butoxide 0.01774509583980739 10 +Tefluthrin Piperonyl butoxide 0.005394406091754931 5 +Transfluthrin Piperonyl butoxide 0.007380588632258457 6 +trans-Allethrin Piperonyl butoxide 0.000659750488995098 1 +cis-Cypermethrin_isomer1 Piperonyl butoxide 0.0008172579088781533 1 +trans-Cypermethrin_isomer1 Piperonyl butoxide 0.0002403410799239503 1 +cis-Cypermethrin_isomer2 Piperonyl butoxide 0.0015693129777376517 2 +trans-Cypermethrin_isomer2 Piperonyl butoxide 0.002363616487124069 4 +cis-Cyfluthrin_isomer1 Piperonyl butoxide 0.001481213198538706 2 +trans-Cyfluthrin_isomer1 Piperonyl butoxide 0.001790199654284696 4 +cis-Cyfluthrin_isomer2 Piperonyl butoxide 0.005893492511007413 9 +trans-Cyfluthrin_Isomer2 Piperonyl butoxide 0.025247060247147478 8 +Benzyl cinnamate Piperonyl butoxide 0.05836718889127993 5 +Linuron Piperonyl butoxide 0.012539647869591388 3 +Benalaxyl Piperonyl butoxide 0.12277972322277153 9 +Myclobutanil Piperonyl butoxide 0.05951744220115491 13 +Oxadixyl Piperonyl butoxide 0.051924000971677174 12 +Picoxystrobin Piperonyl butoxide 0.003143102577769976 4 +Piperonyl butoxide Piperonyl butoxide 0.9999999999999998 37 +Rotenone Piperonyl butoxide 0.040141558292623926 7 +Enilconazole Piperonyl butoxide 0.0006990098576558243 2 +Bupirimate Piperonyl butoxide 0.02903175663906652 14 +Buprofezin Piperonyl butoxide 0.036017468235979164 21 +Carboxin Piperonyl butoxide 0.00043402402950425476 1 +Ethofumesate Piperonyl butoxide 0.004975840661608583 4 +Fenamidone Piperonyl butoxide 0.015934410043558587 7 +Perylene Terbumeton 0.012379273705355584 5 +Phenanthrene Terbumeton 0.0024903390286440696 1 +Anthracene Terbumeton 0.004246569245783989 2 +Acenaphthene Terbumeton 0.006697651227826404 1 +Fluoranthene Terbumeton 0.013883082769055373 2 +Pyrene Terbumeton 0.010330797656572563 1 +para-Terphenyl Terbumeton 0.17944935510122464 5 +Benzo[b]naphtho[2,1-d]thiophene Terbumeton 0.050889568196442726 6 +Benzofluoranthene Terbumeton 0.01269485079401876 3 +Benzo(k)fluoranthene Terbumeton 0.011595927369505446 4 +Indeno[1,2,3-cd]pyrene Terbumeton 0.009350507581034532 2 +Dibenzanthracene Terbumeton 0.02289609479470422 4 +Benzophenone Terbumeton 0.007354928102602901 5 +4-Methylbenzophenone Terbumeton 0.3159398854040644 7 +2,6-Dichloro-4-nitroaniline Terbumeton 0.0946845790285612 5 +1-Methylphenanthrene Terbumeton 0.0020835684673449163 3 +Triclosan Terbumeton 0.010891382336672403 2 +Drometrizole Terbumeton 0.27832731586409665 9 +Enzacamene Terbumeton 0.36964002028552556 31 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Terbumeton 0.6577250366511905 8 +Octrizole Terbumeton 0.35080224808304517 6 +1,2,7,9-Tetrachlorodibenzofuran Terbumeton 0.0006329045085180636 1 +2,2',3,4,5,5',6-Heptachlorobiphenyl Terbumeton 0.00272244629780432 2 +2,4,6-Trichlorobiphenyl Terbumeton 0.0006428363365698525 3 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Terbumeton 0.0005888187077142226 2 +beta-Hexachlorocyclohexane Terbumeton 0.016150703975085678 13 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Terbumeton 0.0249441911558561 10 +Lindane Terbumeton 0.025717206503641458 11 +delta-Hexachlorocyclohexane Terbumeton 0.024726786572897473 11 +epsilon-Hexachlorocyclohexane Terbumeton 0.025864679515413186 11 +Pentachlorobenzene Terbumeton 0.0025235419766635706 2 +Hexachlorobenzene Terbumeton 0.0035599437730328264 2 +2,4'-Dichlorodiphenyldichloroethylene Terbumeton 0.00011414294547612265 1 +2,4'-Dichlorodiphenyldichloroethane Terbumeton 0.009559171026588298 6 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Terbumeton 0.0028345132880177788 2 +2,2',4,5,5'-Pentachlorobiphenyl Terbumeton 0.0015576018823027454 2 +2,3',4,4',5-Pentachlorobiphenyl Terbumeton 0.0004331370311234728 1 +2,2',3,4,4',5'-Hexachlorobiphenyl Terbumeton 0.001324753248891383 2 +2,2',4,4',5,5'-Hexachlorobiphenyl Terbumeton 0.002502937744957565 2 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Terbumeton 0.001929805382808392 2 +2,2',5,5'-Tetrachlorobiphenyl Terbumeton 0.0015257921311260967 2 +2,3',4,6-Tetrachlorobiphenyl Terbumeton 0.0005247753507303723 2 +2,3',5',6-Tetrachlorobiphenyl Terbumeton 0.0006902844260956325 2 +2,2',3,4',5-Pentachlorobiphenyl Terbumeton 0.0021399318878243187 2 +3,3',4,5,5'-Pentachlorobiphenyl Terbumeton 0.0003790632451489593 1 +2,3',4,4',5',6-Hexachlorobiphenyl Terbumeton 0.0007582056886293213 2 +2,3,3',4,5,6-Hexachlorobiphenyl Terbumeton 0.0016425755484550592 3 +2,3,3',4',5',6-Hexachlorobiphenyl Terbumeton 0.0005791699039000111 2 +2,3,3',4',5,6-Hexachlorobiphenyl Terbumeton 0.00011196087843515702 1 +2,3,3',4',5,5',6-Heptachlorobiphenyl Terbumeton 0.0004679491234509868 1 +trans-Prallethrin Terbumeton 0.001051516209969378 4 +cis-Resmethrin Terbumeton 0.004001282247350807 5 +trans-Resmethrin Terbumeton 4.407551285903645e-05 1 +cis-Tetramethrin Terbumeton 0.0004423900423122561 2 +Fenpropathrin Terbumeton 0.05600429013149966 9 +cis-Phenothrin Terbumeton 0.00012780776261723674 1 +trans-Cyphenothrin Terbumeton 0.0015867713448949766 1 +trans-Fenvalerate Terbumeton 0.0002802418495033189 1 +Deltamethrin Terbumeton 0.004071249913410797 5 +Chlorpyrifos oxon Terbumeton 0.006693782390905344 5 +Transfluthrin Terbumeton 0.00010403680575729749 1 +cis-Allethrin Terbumeton 9.959065528681057e-05 1 +trans-Cypermethrin_isomer1 Terbumeton 5.6237879090197315e-05 1 +trans-Cypermethrin_isomer2 Terbumeton 0.030397034424603637 5 +cis-Cyfluthrin_isomer1 Terbumeton 0.0052829602961670325 2 +cis-Cyfluthrin_isomer2 Terbumeton 0.005922906480003147 3 +trans-Cyfluthrin_Isomer2 Terbumeton 0.007835385354702 6 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Terbumeton 0.001553680121440443 3 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Terbumeton 0.00014866576475458385 1 +Estragole Terbumeton 0.1975667719653508 13 +Benzyl benzoate Terbumeton 0.0011484851903641917 2 +Benzyl cinnamate Terbumeton 0.0009598912491303935 4 +Benzyl salicylate Terbumeton 0.0002572836149663077 1 +Camphor Terbumeton 0.2953636827286846 10 +Eucalyptol Terbumeton 0.3574613537679075 13 +Coumarin Terbumeton 0.2374250074307001 4 +Limonene Terbumeton 0.2193878299825564 11 +Isomethyl-alpha-ionone Terbumeton 0.4919624941645526 23 +delta-Iraldeine Terbumeton 0.12823902198419956 15 +Safrole Terbumeton 0.08876187205097429 12 +Cashmeran Terbumeton 0.5696289247333745 29 +Celestolide Terbumeton 0.7390353697534838 19 +Phantolide Terbumeton 0.6927646020756858 19 +Propham Terbumeton 0.02370067716792286 5 +Propoxur Terbumeton 0.6389006348331874 6 +Thiobencarb Terbumeton 0.004565861491745177 7 +Isoprocarb Terbumeton 0.060013855132069 7 +Linuron Terbumeton 0.03790832168544808 12 +Metobromuron Terbumeton 0.029678955704750355 11 +Monolinuron Terbumeton 0.028521883972673405 14 +Pirimicarb Terbumeton 0.05687302807900165 10 +Benalaxyl Terbumeton 0.0009584015898713639 3 +Boscalid Terbumeton 0.012834637447319728 4 +Butafenacil Terbumeton 0.024393228079247323 4 +Myclobutanil Terbumeton 0.0073027021723564385 7 +Oxadixyl Terbumeton 0.007203279203157505 9 +Picoxystrobin Terbumeton 0.006357939506369411 3 +Terbumeton Terbumeton 0.9999999999999986 48 +Rotenone Terbumeton 0.00020999304993606638 1 +Enilconazole Terbumeton 0.017140299806106995 5 +Acibenzolar-S-methyl Terbumeton 0.0025722019924966726 4 +Bupirimate Terbumeton 0.024081777120139848 6 +Buprofezin Terbumeton 0.10010519786837618 11 +Carboxin Terbumeton 0.003625081313329933 2 +Ethofumesate Terbumeton 0.028830083229516423 5 +Fenamidone Terbumeton 0.014135762445538736 5 +Perylene Rotenone 0.0044024783401794935 2 +Fluoranthene Rotenone 0.0005140285550301043 1 +2,3-Benzofluorene Rotenone 0.0002092586238647318 1 +Benzofluoranthene Rotenone 0.002295156562722461 1 +Benzo(k)fluoranthene Rotenone 0.004225173112119303 2 +Dicofol Rotenone 0.000406980087738081 1 +Benzophenone Rotenone 9.93118015167888e-05 1 +2,4,6-Tribromophenol Rotenone 0.010209596812650898 3 +2,6-Dichloro-4-nitroaniline Rotenone 0.000583509299150419 2 +1-Methylphenanthrene Rotenone 0.00021309104067321281 1 +Triclosan Rotenone 0.005804258960791783 5 +Enzacamene Rotenone 0.004153900223612849 2 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Rotenone 0.005933726911623588 2 +Octrizole Rotenone 0.007489799435074817 3 +1,2,7,9-Tetrachlorodibenzofuran Rotenone 0.0008853967642598795 2 +2,2',3,4,5,5',6-Heptachlorobiphenyl Rotenone 0.00044365585068678826 3 +2,4,6-Trichlorobiphenyl Rotenone 0.0009658085143997028 3 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Rotenone 0.0008420362502280296 3 +Mirex Rotenone 8.887020406744576e-05 1 +beta-Hexachlorocyclohexane Rotenone 0.0018653731003138753 4 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Rotenone 0.003941052883331868 3 +Lindane Rotenone 0.004498139847495575 3 +delta-Hexachlorocyclohexane Rotenone 0.0007225387129842059 2 +epsilon-Hexachlorocyclohexane Rotenone 0.0006212593913236758 2 +Pentachlorobenzene Rotenone 0.0007256544478019893 1 +Hexachlorobenzene Rotenone 0.0009683018366295808 2 +2,4'-Dichlorodiphenyldichloroethane Rotenone 0.013481712819154796 5 +2,4'-Dichlorodiphenyltrichloroethane Rotenone 0.0015152179978423397 4 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Rotenone 0.001153097240826598 1 +2,4,4'-Trichlorobiphenyl Rotenone 0.0005411160728897096 1 +2,2',4,5,5'-Pentachlorobiphenyl Rotenone 0.002210126443145651 6 +2,3',4,4',5-Pentachlorobiphenyl Rotenone 0.0019006830494641097 3 +2,2',3,4,4',5'-Hexachlorobiphenyl Rotenone 0.0027835257631809458 3 +2,2',4,4',5,5'-Hexachlorobiphenyl Rotenone 0.0007319350158746077 3 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Rotenone 0.0006136710655687963 5 +2,2',5,5'-Tetrachlorobiphenyl Rotenone 0.0011418381248196302 4 +2,3',4,6-Tetrachlorobiphenyl Rotenone 0.0012457425836655796 3 +2,3',5',6-Tetrachlorobiphenyl Rotenone 0.0008087022979127222 2 +2,2',3,4',5-Pentachlorobiphenyl Rotenone 0.0020324203463354708 6 +2,3,3',4,5-Pentachlorobiphenyl Rotenone 0.00146986192207487 2 +3,3',4,5,5'-Pentachlorobiphenyl Rotenone 0.002358563231982689 4 +2,3',4,4',5',6-Hexachlorobiphenyl Rotenone 0.002678161303796691 2 +2,3,3',4,5,6-Hexachlorobiphenyl Rotenone 0.002139742142308696 3 +2,3,3',4',5',6-Hexachlorobiphenyl Rotenone 0.0027295502197703467 2 +2,3,3',4',5,6-Hexachlorobiphenyl Rotenone 0.0024171274347191967 2 +2,3,3',4',5,5',6-Heptachlorobiphenyl Rotenone 0.0003928994998273911 2 +cis-Prallethrin Rotenone 0.0010475293607288046 7 +trans-Prallethrin Rotenone 0.008010396793296681 5 +cis-Resmethrin Rotenone 0.018296198674142228 12 +trans-Resmethrin Rotenone 0.004778336991663091 4 +cis-Tetramethrin Rotenone 0.004436235853227986 6 +trans-Tetramethrin Rotenone 0.00367417146348745 6 +Bifenthrin Rotenone 0.06395453494347596 5 +Fenpropathrin Rotenone 0.006275919602770099 11 +cis-Phenothrin Rotenone 0.0066969582598036025 6 +trans-Phenothrin Rotenone 0.005786635530402757 5 +cis-Cyphenothrin Rotenone 0.009579930304603775 15 +Flucythrinate_isomer1 Rotenone 0.020071852954268568 15 +Flucythrinate_isomer2 Rotenone 0.008354048288985644 11 +cis-Fenvalerate Rotenone 0.00520922246203024 11 +trans-Fenvalerate Rotenone 0.005425816359744786 11 +Deltamethrin Rotenone 0.04373942531162456 17 +Chlorpyrifos oxon Rotenone 0.007071217122739253 2 +lambda-Cyhalothrin Rotenone 0.0205485544517686 8 +Tefluthrin Rotenone 0.00892206872283739 9 +Transfluthrin Rotenone 0.025481737291677964 16 +cis-Permethrin Rotenone 0.009211856868497478 9 +trans-Permethrin Rotenone 0.010822664024278287 11 +cis-Allethrin Rotenone 0.0033361341861438375 4 +trans-Allethrin Rotenone 0.003922965704748034 4 +cis-Cypermethrin_isomer1 Rotenone 0.020117244233448423 11 +trans-Cypermethrin_isomer1 Rotenone 0.021789713278899888 17 +cis-Cypermethrin_isomer2 Rotenone 0.02404751504363078 18 +trans-Cypermethrin_isomer2 Rotenone 0.06805239163608003 30 +cis-Cyfluthrin_isomer1 Rotenone 0.2764484616751645 11 +trans-Cyfluthrin_isomer1 Rotenone 0.3409351359584072 14 +cis-Cyfluthrin_isomer2 Rotenone 0.06386681554381111 20 +trans-Cyfluthrin_Isomer2 Rotenone 0.08097112950004505 18 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Rotenone 0.0006281384809134195 3 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Rotenone 0.002084805752517195 4 +Limonene Rotenone 0.0006363250130608658 2 +Isomethyl-alpha-ionone Rotenone 0.0012796172183009988 1 +delta-Iraldeine Rotenone 0.0002354461660337641 1 +Cashmeran Rotenone 0.0011684112150088645 2 +Celestolide Rotenone 0.0001235319712562559 1 +Phantolide Rotenone 0.00011583002830611777 1 +Iprovalicarb isomer 2 Rotenone 0.008011022880546666 6 +Linuron Rotenone 0.0030460069036164937 4 +Metobromuron Rotenone 0.0003303955065981577 4 +Monolinuron Rotenone 0.00011512419350625265 1 +Pirimicarb Rotenone 0.00023482926304827507 1 +Benalaxyl Rotenone 0.00044611660777967504 1 +Benzoximate Rotenone 0.04813018028447851 9 +Boscalid Rotenone 0.7591952673792465 6 +Butafenacil Rotenone 0.0012446098611169616 2 +Myclobutanil Rotenone 0.0007462983918969561 3 +Oxadixyl Rotenone 0.010090690249993877 3 +Picoxystrobin Rotenone 0.004328725451400759 9 +Piperonyl butoxide Rotenone 0.040141558292623926 7 +Terbumeton Rotenone 0.00020999304993606638 1 +Rotenone Rotenone 1.0 70 +Enilconazole Rotenone 0.0013847638927767456 5 +Acibenzolar-S-methyl Rotenone 0.00187080542261103 1 +Bupirimate Rotenone 0.0011973077904351979 2 +Buprofezin Rotenone 0.05864174832615211 11 +Ethofumesate Rotenone 0.0012552816488229767 4 +Fenamidone Rotenone 0.001702586530993099 3 +Perylene Enilconazole 0.002087916382540429 1 +Phenanthrene Enilconazole 0.004982128723689303 3 +Anthracene Enilconazole 0.004797896560907601 2 +Acenaphthene Enilconazole 0.00759634368043441 4 +para-Terphenyl Enilconazole 0.021607267552859733 4 +Benzo[b]naphtho[2,1-d]thiophene Enilconazole 0.0018690306217309899 1 +2,3-Benzofluorene Enilconazole 0.005241842281840359 1 +Benzofluoranthene Enilconazole 0.0027828083564069 1 +Benzo(k)fluoranthene Enilconazole 0.0016504847458587732 1 +Indeno[1,2,3-cd]pyrene Enilconazole 0.0020332400822848924 1 +Benzophenone Enilconazole 0.032089510161029976 3 +4-Methylbenzophenone Enilconazole 0.052959950174165306 5 +2,6-Dichloro-4-nitroaniline Enilconazole 0.02290300093473022 7 +1-Methylphenanthrene Enilconazole 0.0005209844179711861 1 +Triclosan Enilconazole 0.019167716280827182 13 +Drometrizole Enilconazole 0.019235631024311937 6 +Enzacamene Enilconazole 0.0763820144841373 20 +1,2,7,9-Tetrachlorodibenzofuran Enilconazole 0.0012021493093755102 3 +2,2',3,4,5,5',6-Heptachlorobiphenyl Enilconazole 0.003893961240978133 3 +2,4,6-Trichlorobiphenyl Enilconazole 0.007368474196300345 10 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Enilconazole 0.0011003680142211475 3 +beta-Hexachlorocyclohexane Enilconazole 0.07011313000404837 20 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Enilconazole 0.03814894346901983 13 +Lindane Enilconazole 0.04183798827258589 16 +delta-Hexachlorocyclohexane Enilconazole 0.03808400418712284 15 +epsilon-Hexachlorocyclohexane Enilconazole 0.043466552620225786 13 +Pentachlorobenzene Enilconazole 0.009586728923266185 4 +Hexachlorobenzene Enilconazole 0.005784936034075776 1 +2,4'-Dichlorodiphenyldichloroethylene Enilconazole 0.002401667914862534 6 +2,4'-Dichlorodiphenyldichloroethane Enilconazole 0.021368804954253615 7 +2,4'-Dichlorodiphenyltrichloroethane Enilconazole 7.073150285629683e-05 1 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Enilconazole 0.012561231015541643 7 +2,4,4'-Trichlorobiphenyl Enilconazole 0.00531842688342545 6 +2,2',4,5,5'-Pentachlorobiphenyl Enilconazole 0.008333890489527492 7 +2,3',4,4',5-Pentachlorobiphenyl Enilconazole 0.006217251112858462 6 +2,2',3,4,4',5'-Hexachlorobiphenyl Enilconazole 0.0024755448821427175 3 +2,2',4,4',5,5'-Hexachlorobiphenyl Enilconazole 0.0005270119392198691 4 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Enilconazole 0.0029792101611572906 4 +2,2',5,5'-Tetrachlorobiphenyl Enilconazole 0.010065682323320349 9 +2,3',4,6-Tetrachlorobiphenyl Enilconazole 0.0060161446391237584 9 +2,3',5',6-Tetrachlorobiphenyl Enilconazole 0.006353080511695715 8 +2,2',3,4',5-Pentachlorobiphenyl Enilconazole 0.00928018933749883 8 +2,3,3',4,5-Pentachlorobiphenyl Enilconazole 0.005610981542424676 5 +3,3',4,5,5'-Pentachlorobiphenyl Enilconazole 0.006209083725527417 5 +2,3',4,4',5',6-Hexachlorobiphenyl Enilconazole 0.001138770634459495 3 +2,3,3',4,5,6-Hexachlorobiphenyl Enilconazole 0.001866321958955362 7 +2,3,3',4',5',6-Hexachlorobiphenyl Enilconazole 0.0012601785070781553 5 +2,3,3',4',5,5',6-Heptachlorobiphenyl Enilconazole 0.001661072643986318 4 +cis-Prallethrin Enilconazole 0.02400902079801226 15 +trans-Prallethrin Enilconazole 0.00883612840842191 11 +cis-Resmethrin Enilconazole 0.017734356186473028 7 +trans-Resmethrin Enilconazole 0.0009206912390522997 4 +cis-Tetramethrin Enilconazole 0.00041941564558454754 2 +trans-Tetramethrin Enilconazole 0.0004363676228922826 2 +Bifenthrin Enilconazole 0.006811295544058474 4 +Fenpropathrin Enilconazole 0.009711380362506643 8 +cis-Phenothrin Enilconazole 0.002930822916119273 4 +trans-Phenothrin Enilconazole 0.0028911921773319567 4 +cis-Cyphenothrin Enilconazole 0.013034593035876195 4 +cis-Fenvalerate Enilconazole 0.013428740966787181 3 +trans-Fenvalerate Enilconazole 0.014186049232797069 4 +Deltamethrin Enilconazole 0.0018257487067111931 6 +Chlorpyrifos oxon Enilconazole 0.02762920084145792 14 +lambda-Cyhalothrin Enilconazole 0.0011268249628564931 1 +Tefluthrin Enilconazole 0.0016549075596600327 3 +Transfluthrin Enilconazole 0.016188150560685354 11 +cis-Permethrin Enilconazole 0.0076796774007265615 8 +trans-Permethrin Enilconazole 0.00750364918733405 7 +cis-Allethrin Enilconazole 0.008691571657334324 9 +trans-Allethrin Enilconazole 0.005523121471858215 12 +cis-Cypermethrin_isomer1 Enilconazole 0.0019194206611253598 5 +trans-Cypermethrin_isomer1 Enilconazole 0.015503606843063206 9 +cis-Cypermethrin_isomer2 Enilconazole 0.0027017562427526873 8 +trans-Cypermethrin_isomer2 Enilconazole 0.0043262454779690335 11 +cis-Cyfluthrin_isomer1 Enilconazole 0.009933346131861564 7 +trans-Cyfluthrin_isomer1 Enilconazole 0.009807240941263007 8 +cis-Cyfluthrin_isomer2 Enilconazole 0.002639460418143608 3 +trans-Cyfluthrin_Isomer2 Enilconazole 0.007016072933197281 4 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Enilconazole 0.010073812974123507 9 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Enilconazole 0.007838925833408134 7 +Estragole Enilconazole 0.003361949692075206 2 +Benzyl benzoate Enilconazole 0.2768448097404112 8 +Benzyl cinnamate Enilconazole 0.19107355658780645 14 +Benzyl salicylate Enilconazole 0.15433876956472178 3 +Camphor Enilconazole 0.007679692044956043 2 +Eucalyptol Enilconazole 0.004019859024488739 2 +Coumarin Enilconazole 0.00754411573339368 2 +Limonene Enilconazole 0.002160516024136232 1 +Isomethyl-alpha-ionone Enilconazole 0.0040289315756113315 2 +delta-Iraldeine Enilconazole 0.0020047702069968987 2 +Safrole Enilconazole 0.0014316537639813935 2 +Cashmeran Enilconazole 0.013179631806597349 8 +Celestolide Enilconazole 0.004669382939401067 3 +Phantolide Enilconazole 0.0040855124094469845 4 +Iprovalicarb isomer 2 Enilconazole 0.019467392220231593 5 +Propoxur Enilconazole 0.024753370290001225 1 +Thiobencarb Enilconazole 0.02838143341922324 7 +Isoprocarb Enilconazole 0.0024708556209686316 1 +Linuron Enilconazole 0.3426511514359769 20 +Metobromuron Enilconazole 0.007293639258303489 6 +Monolinuron Enilconazole 0.07635196737175576 8 +Pirimicarb Enilconazole 0.0015524240797304071 1 +Benalaxyl Enilconazole 0.10670045780240522 7 +Benzoximate Enilconazole 0.00854608065995736 6 +Boscalid Enilconazole 0.006477733769105821 5 +Myclobutanil Enilconazole 0.07726756552900872 23 +Oxadixyl Enilconazole 0.01767577634021273 11 +Picoxystrobin Enilconazole 0.013222809843030613 8 +Piperonyl butoxide Enilconazole 0.0006990098576558243 2 +Terbumeton Enilconazole 0.017140299806106995 5 +Rotenone Enilconazole 0.0013847638927767456 5 +Enilconazole Enilconazole 1.0 57 +Acibenzolar-S-methyl Enilconazole 0.03565340976021997 6 +Bupirimate Enilconazole 0.3574903996460703 11 +Buprofezin Enilconazole 0.017040577457214903 15 +Carboxin Enilconazole 0.005271884306580018 4 +Ethofumesate Enilconazole 0.21426428394497732 19 +Fenamidone Enilconazole 0.0021231289122006507 7 +Perylene Acibenzolar-S-methyl 0.003087426600635205 1 +Phenanthrene Acibenzolar-S-methyl 0.0005761849276703691 1 +Anthracene Acibenzolar-S-methyl 0.0009425507741683684 1 +Acenaphthene Acibenzolar-S-methyl 0.0008149041511684863 3 +Fluoranthene Acibenzolar-S-methyl 0.002962474334234431 2 +Pyrene Acibenzolar-S-methyl 0.00244877187310337 2 +para-Terphenyl Acibenzolar-S-methyl 0.01831928693478192 3 +2,3-Benzofluorene Acibenzolar-S-methyl 0.00560766581052044 3 +Indeno[1,2,3-cd]pyrene Acibenzolar-S-methyl 0.004549444761642005 2 +Benzophenone Acibenzolar-S-methyl 0.001537237467333919 2 +4-Methylbenzophenone Acibenzolar-S-methyl 0.0016320011848117604 2 +2,4,6-Tribromophenol Acibenzolar-S-methyl 0.001036705587909716 1 +2,6-Dichloro-4-nitroaniline Acibenzolar-S-methyl 0.004570661510158922 4 +1-Methylphenanthrene Acibenzolar-S-methyl 0.006098771769399388 6 +Triclosan Acibenzolar-S-methyl 0.0003917830308259068 2 +Drometrizole Acibenzolar-S-methyl 0.0020305200104206887 2 +Enzacamene Acibenzolar-S-methyl 0.02833543062114457 11 +beta-Hexachlorocyclohexane Acibenzolar-S-methyl 0.09637206749655673 13 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Acibenzolar-S-methyl 0.008506476884365188 3 +Lindane Acibenzolar-S-methyl 0.008582949942155528 3 +delta-Hexachlorocyclohexane Acibenzolar-S-methyl 0.007996645046101985 3 +epsilon-Hexachlorocyclohexane Acibenzolar-S-methyl 0.009593287369012753 3 +2,4'-Dichlorodiphenyldichloroethane Acibenzolar-S-methyl 0.0015354298747379226 1 +2,2',4,4',5,5'-Hexachlorobiphenyl Acibenzolar-S-methyl 0.004160508007713025 2 +2,3,3',4,5,6-Hexachlorobiphenyl Acibenzolar-S-methyl 8.828868467117462e-05 1 +cis-Resmethrin Acibenzolar-S-methyl 0.0012158163309396387 1 +trans-Resmethrin Acibenzolar-S-methyl 0.00012396508159524317 1 +Fenpropathrin Acibenzolar-S-methyl 0.009340073963653732 3 +trans-Fenvalerate Acibenzolar-S-methyl 0.0006699593041477823 1 +Chlorpyrifos oxon Acibenzolar-S-methyl 0.007100956019166842 5 +cis-Permethrin Acibenzolar-S-methyl 0.0006711048949875755 1 +trans-Permethrin Acibenzolar-S-methyl 0.0005492665084062244 1 +trans-Allethrin Acibenzolar-S-methyl 7.283420804948281e-05 1 +cis-Cypermethrin_isomer1 Acibenzolar-S-methyl 0.0001365234518928281 1 +cis-Cypermethrin_isomer2 Acibenzolar-S-methyl 0.0022996035046355186 2 +trans-Cypermethrin_isomer2 Acibenzolar-S-methyl 0.005496466884488894 1 +trans-Cyfluthrin_Isomer2 Acibenzolar-S-methyl 0.0013558067554652583 3 +Estragole Acibenzolar-S-methyl 0.00034348138684641945 1 +Benzyl benzoate Acibenzolar-S-methyl 0.013564300480897833 2 +Benzyl cinnamate Acibenzolar-S-methyl 0.007227009231899024 2 +Benzyl salicylate Acibenzolar-S-methyl 0.00037728859411303534 1 +Camphor Acibenzolar-S-methyl 0.0005353692247453231 1 +Eucalyptol Acibenzolar-S-methyl 0.0015460728685949446 5 +Coumarin Acibenzolar-S-methyl 0.003301558804813864 1 +Limonene Acibenzolar-S-methyl 0.007166408111466832 3 +Isomethyl-alpha-ionone Acibenzolar-S-methyl 0.0023837683409130904 3 +delta-Iraldeine Acibenzolar-S-methyl 0.012974459484260445 7 +Safrole Acibenzolar-S-methyl 0.0026693329130568796 2 +Cashmeran Acibenzolar-S-methyl 0.0038738238834194927 6 +Celestolide Acibenzolar-S-methyl 0.0005245389884687943 3 +Phantolide Acibenzolar-S-methyl 0.00024405791142903522 2 +Propham Acibenzolar-S-methyl 0.009175058346040224 1 +Propoxur Acibenzolar-S-methyl 0.000447316438986001 1 +Isoprocarb Acibenzolar-S-methyl 0.0025004537341434332 2 +Linuron Acibenzolar-S-methyl 0.0013359603869192334 6 +Metobromuron Acibenzolar-S-methyl 0.00042776050842028554 4 +Monolinuron Acibenzolar-S-methyl 0.0044533557839981875 6 +Pirimicarb Acibenzolar-S-methyl 0.00015157986094048714 1 +Benalaxyl Acibenzolar-S-methyl 0.0004238918588736443 1 +Boscalid Acibenzolar-S-methyl 0.0006559498125107062 1 +Myclobutanil Acibenzolar-S-methyl 0.02941092953203582 9 +Oxadixyl Acibenzolar-S-methyl 0.005059917891576251 6 +Picoxystrobin Acibenzolar-S-methyl 0.00048688062754743624 2 +Terbumeton Acibenzolar-S-methyl 0.0025722019924966726 4 +Rotenone Acibenzolar-S-methyl 0.00187080542261103 1 +Enilconazole Acibenzolar-S-methyl 0.03565340976021997 6 +Acibenzolar-S-methyl Acibenzolar-S-methyl 1.0 34 +Bupirimate Acibenzolar-S-methyl 0.04266647318045118 3 +Buprofezin Acibenzolar-S-methyl 0.003816697858011043 5 +Carboxin Acibenzolar-S-methyl 0.000485903169206333 1 +Ethofumesate Acibenzolar-S-methyl 0.009096654439736741 2 +Fenamidone Acibenzolar-S-methyl 0.0022815011051092924 2 +Phenanthrene Bupirimate 0.0011408022608690373 2 +Anthracene Bupirimate 0.0013675869390337787 2 +Fluoranthene Bupirimate 0.0005822991384068592 1 +Pyrene Bupirimate 0.0006116884488868677 1 +para-Terphenyl Bupirimate 0.00820426876559726 2 +2,3-Benzofluorene Bupirimate 0.01643616085664876 1 +Indeno[1,2,3-cd]pyrene Bupirimate 0.019566520426608218 3 +Dibenzanthracene Bupirimate 0.01895236821118636 3 +Benzophenone Bupirimate 0.015822689504649805 5 +4-Methylbenzophenone Bupirimate 0.02513401812314624 5 +2,4,6-Tribromophenol Bupirimate 0.04942958580494405 3 +2,6-Dichloro-4-nitroaniline Bupirimate 0.004067451192005054 1 +1-Methylphenanthrene Bupirimate 0.0010899262431745616 2 +Triclosan Bupirimate 0.007645076092678377 6 +Drometrizole Bupirimate 0.03389915256929906 5 +Enzacamene Bupirimate 0.17065144056273399 31 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Bupirimate 0.03513807422649266 4 +Octrizole Bupirimate 0.001773230889001396 2 +2,2',3,4,5,5',6-Heptachlorobiphenyl Bupirimate 0.00016244970849700938 1 +2,4,6-Trichlorobiphenyl Bupirimate 0.00580666810495485 2 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Bupirimate 0.000109079039185685 1 +beta-Hexachlorocyclohexane Bupirimate 0.08219851677297808 17 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Bupirimate 0.05366525414076457 13 +Lindane Bupirimate 0.05417349428284349 13 +delta-Hexachlorocyclohexane Bupirimate 0.05057107452676657 15 +epsilon-Hexachlorocyclohexane Bupirimate 0.06250999344549128 14 +Pentachlorobenzene Bupirimate 0.03725963560659005 4 +2,4'-Dichlorodiphenyldichloroethylene Bupirimate 0.0008406629501247175 2 +2,4'-Dichlorodiphenyldichloroethane Bupirimate 0.04401457066348426 12 +2,4'-Dichlorodiphenyltrichloroethane Bupirimate 0.002517007879098467 2 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Bupirimate 0.042560001154847905 3 +2,4,4'-Trichlorobiphenyl Bupirimate 0.005783080642084959 2 +2,2',4,5,5'-Pentachlorobiphenyl Bupirimate 0.00046005505016307146 1 +2,3',4,4',5-Pentachlorobiphenyl Bupirimate 0.0007111027168279183 1 +2,2',3,4,4',5'-Hexachlorobiphenyl Bupirimate 0.00035438681116158397 1 +2,2',4,4',5,5'-Hexachlorobiphenyl Bupirimate 0.08080468626921994 3 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Bupirimate 0.0002323416281407549 1 +2,2',5,5'-Tetrachlorobiphenyl Bupirimate 0.0005450513313345102 1 +2,3',4,6-Tetrachlorobiphenyl Bupirimate 0.0018633733723772024 2 +2,3',5',6-Tetrachlorobiphenyl Bupirimate 0.0007093028538553828 1 +2,2',3,4',5-Pentachlorobiphenyl Bupirimate 0.00042854999502191357 1 +2,3,3',4,5-Pentachlorobiphenyl Bupirimate 0.0006039078618544999 1 +3,3',4,5,5'-Pentachlorobiphenyl Bupirimate 0.0007286930874892002 1 +2,3',4,4',5',6-Hexachlorobiphenyl Bupirimate 0.00041088478431685824 1 +2,3,3',4,5,6-Hexachlorobiphenyl Bupirimate 0.0012509662919911277 2 +2,3,3',4',5',6-Hexachlorobiphenyl Bupirimate 0.0004034451895576494 1 +2,3,3',4',5,6-Hexachlorobiphenyl Bupirimate 0.00042417025397102767 1 +2,3,3',4',5,5',6-Heptachlorobiphenyl Bupirimate 0.0002637480952731694 1 +cis-Prallethrin Bupirimate 0.0013499037018827116 1 +trans-Prallethrin Bupirimate 0.029832153926562608 17 +cis-Resmethrin Bupirimate 0.025451170594617205 14 +trans-Resmethrin Bupirimate 0.0003054262734405695 1 +cis-Tetramethrin Bupirimate 7.272948542411912e-05 1 +trans-Tetramethrin Bupirimate 0.00028660210775283905 1 +Bifenthrin Bupirimate 0.0034254461099470722 4 +Fenpropathrin Bupirimate 0.030873895064866968 20 +trans-Phenothrin Bupirimate 0.00014547523904264391 1 +cis-Cyphenothrin Bupirimate 0.043870912401929245 22 +Flucythrinate_isomer1 Bupirimate 0.0002998516431823665 1 +Flucythrinate_isomer2 Bupirimate 0.003377362729258015 5 +cis-Fenvalerate Bupirimate 0.011682496181461832 4 +trans-Fenvalerate Bupirimate 0.01525524249487704 9 +Deltamethrin Bupirimate 0.016223236536714012 11 +Chlorpyrifos oxon Bupirimate 0.02578655696790902 6 +lambda-Cyhalothrin Bupirimate 0.0002407900761955769 1 +Tefluthrin Bupirimate 0.026685635926931756 4 +Transfluthrin Bupirimate 0.008057382363051523 8 +cis-Permethrin Bupirimate 0.021367364800463463 9 +trans-Permethrin Bupirimate 0.020983494743280397 8 +cis-Allethrin Bupirimate 0.0008544447876733209 1 +trans-Allethrin Bupirimate 0.013129974118259877 13 +cis-Cypermethrin_isomer1 Bupirimate 0.005075903567438036 5 +trans-Cypermethrin_isomer1 Bupirimate 0.006344892204618639 8 +cis-Cypermethrin_isomer2 Bupirimate 0.013222926626138847 12 +trans-Cypermethrin_isomer2 Bupirimate 0.008396518708330792 10 +cis-Cyfluthrin_isomer1 Bupirimate 0.019082769637682337 8 +trans-Cyfluthrin_isomer1 Bupirimate 0.011690336403062607 11 +cis-Cyfluthrin_isomer2 Bupirimate 0.01841938311642168 11 +trans-Cyfluthrin_Isomer2 Bupirimate 0.01363486486264033 9 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Bupirimate 0.012032231218809314 3 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Bupirimate 0.0025098965498823495 1 +Estragole Bupirimate 0.08714303215187369 4 +Benzyl benzoate Bupirimate 0.11176781714869997 4 +Benzyl cinnamate Bupirimate 0.1335448307686227 8 +Benzyl salicylate Bupirimate 0.005621622450354493 4 +Camphor Bupirimate 0.07868451423587594 3 +Eucalyptol Bupirimate 0.1193262509026703 3 +Limonene Bupirimate 0.2844485523990927 4 +Isomethyl-alpha-ionone Bupirimate 0.009298307472542119 4 +delta-Iraldeine Bupirimate 0.00373662357381458 4 +Safrole Bupirimate 0.011031410553469147 3 +Cashmeran Bupirimate 0.22291138309203856 11 +Celestolide Bupirimate 0.041003184051977164 9 +Phantolide Bupirimate 0.025605078677037915 6 +Propham Bupirimate 0.08264881024505241 4 +Thiobencarb Bupirimate 0.0053280179295475735 6 +Isoprocarb Bupirimate 0.02497918124819649 2 +Linuron Bupirimate 0.2352467783639487 18 +Metobromuron Bupirimate 0.050710701439935356 5 +Monolinuron Bupirimate 0.0984755286224409 9 +Pirimicarb Bupirimate 0.01763576266075145 4 +Benalaxyl Bupirimate 0.08019477778972495 15 +Benzoximate Bupirimate 0.013161125771438948 3 +Boscalid Bupirimate 0.007343546411244261 6 +Myclobutanil Bupirimate 0.2102072941771961 22 +Oxadixyl Bupirimate 0.006685024772002079 11 +Picoxystrobin Bupirimate 0.02834437899704071 14 +Piperonyl butoxide Bupirimate 0.02903175663906652 14 +Terbumeton Bupirimate 0.024081777120139848 6 +Rotenone Bupirimate 0.0011973077904351979 2 +Enilconazole Bupirimate 0.3574903996460703 11 +Acibenzolar-S-methyl Bupirimate 0.04266647318045118 3 +Bupirimate Bupirimate 1.0 57 +Buprofezin Bupirimate 0.014674676618761708 19 +Carboxin Bupirimate 0.011536577877768999 2 +Ethofumesate Bupirimate 0.1079410688788675 23 +Fenamidone Bupirimate 0.3391095176584686 16 +Perylene Buprofezin 0.0016122911027146008 1 +Phenanthrene Buprofezin 0.005482078217434605 2 +Anthracene Buprofezin 0.00680636360303587 3 +Acenaphthene Buprofezin 0.001958578817948621 2 +Fluoranthene Buprofezin 0.009432792832204157 3 +Pyrene Buprofezin 0.007400285815343239 3 +para-Terphenyl Buprofezin 0.023644008937163653 5 +Benzo[b]naphtho[2,1-d]thiophene Buprofezin 0.05357111767162448 1 +2,3-Benzofluorene Buprofezin 0.0004853348891188344 1 +Benzofluoranthene Buprofezin 0.004474549407931861 1 +Benzo(k)fluoranthene Buprofezin 0.003095591935874004 1 +Indeno[1,2,3-cd]pyrene Buprofezin 0.0018627184673931463 1 +Dibenzanthracene Buprofezin 0.010331218772150185 3 +Benzophenone Buprofezin 0.003020648798786029 4 +4-Methylbenzophenone Buprofezin 0.0033367996063027694 2 +2,6-Dichloro-4-nitroaniline Buprofezin 0.04065283493039296 5 +1-Methylphenanthrene Buprofezin 0.0011725563522778407 2 +Triclosan Buprofezin 0.002883319018340263 7 +Drometrizole Buprofezin 0.1830886276643104 11 +Enzacamene Buprofezin 0.05200002008940655 23 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Buprofezin 0.009394254135985929 8 +Octrizole Buprofezin 0.014730534234454081 4 +2,2',3,4,5,5',6-Heptachlorobiphenyl Buprofezin 0.0002520419101409707 1 +beta-Hexachlorocyclohexane Buprofezin 0.033010012158286195 21 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Buprofezin 0.03544177698289223 15 +Lindane Buprofezin 0.04154416877352015 15 +delta-Hexachlorocyclohexane Buprofezin 0.03787430822224006 13 +epsilon-Hexachlorocyclohexane Buprofezin 0.0384063377464426 13 +2,4'-Dichlorodiphenyldichloroethylene Buprofezin 5.08439531198571e-05 1 +2,4'-Dichlorodiphenyldichloroethane Buprofezin 0.010227055999553793 10 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Buprofezin 0.00313722221881542 2 +2,3',4,4',5-Pentachlorobiphenyl Buprofezin 0.0010668458433127643 1 +2,2',3,4,4',5'-Hexachlorobiphenyl Buprofezin 0.00038864529247779303 1 +2,2',4,4',5,5'-Hexachlorobiphenyl Buprofezin 0.00025988672930554003 1 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Buprofezin 0.00015680051055230344 1 +2,2',5,5'-Tetrachlorobiphenyl Buprofezin 0.0004624734892415036 2 +2,3',5',6-Tetrachlorobiphenyl Buprofezin 0.0004730054314827068 1 +cis-Prallethrin Buprofezin 0.005383288119288846 4 +trans-Prallethrin Buprofezin 0.05794797972382112 15 +cis-Resmethrin Buprofezin 0.03535835570179961 27 +trans-Resmethrin Buprofezin 7.680499228414228e-05 1 +cis-Tetramethrin Buprofezin 0.0009284355178310872 3 +trans-Tetramethrin Buprofezin 0.0018722091075352389 2 +Bifenthrin Buprofezin 0.004245627396559782 3 +Fenpropathrin Buprofezin 0.023087610645620156 17 +cis-Cyphenothrin Buprofezin 0.030159481842583578 21 +trans-Cyphenothrin Buprofezin 7.539842266288533e-05 1 +Flucythrinate_isomer1 Buprofezin 0.0037686495328358794 1 +Flucythrinate_isomer2 Buprofezin 0.0032430317530297488 1 +cis-Fenvalerate Buprofezin 0.016072999615875296 9 +trans-Fenvalerate Buprofezin 0.017389659432501883 14 +Deltamethrin Buprofezin 0.05006851646920116 21 +Chlorpyrifos oxon Buprofezin 0.010673281166499902 6 +Tefluthrin Buprofezin 0.06369714605750054 8 +Transfluthrin Buprofezin 0.024630112919304975 14 +cis-Permethrin Buprofezin 0.00789966362003755 8 +trans-Permethrin Buprofezin 0.008698905151640228 7 +cis-Allethrin Buprofezin 0.0006903539890942449 3 +trans-Allethrin Buprofezin 0.12126135725540077 12 +cis-Cypermethrin_isomer1 Buprofezin 0.056859377896756935 9 +trans-Cypermethrin_isomer1 Buprofezin 0.002112479499827068 5 +cis-Cypermethrin_isomer2 Buprofezin 0.023290505865315968 11 +trans-Cypermethrin_isomer2 Buprofezin 0.027944545464161544 17 +cis-Cyfluthrin_isomer1 Buprofezin 0.020809660700680608 8 +trans-Cyfluthrin_isomer1 Buprofezin 0.027290666142612652 13 +cis-Cyfluthrin_isomer2 Buprofezin 0.062070820557049565 13 +trans-Cyfluthrin_Isomer2 Buprofezin 0.056379104540522106 19 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Buprofezin 0.0010618340870860638 2 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Buprofezin 0.00018202787782330818 1 +Estragole Buprofezin 0.03030136314390304 4 +Benzyl benzoate Buprofezin 0.018308380986593067 3 +Benzyl cinnamate Buprofezin 0.031112759381277583 5 +Camphor Buprofezin 0.06572468606907257 5 +Eucalyptol Buprofezin 0.008498571152159585 5 +Coumarin Buprofezin 0.0874543725961517 5 +Limonene Buprofezin 0.0494976047646462 6 +Isomethyl-alpha-ionone Buprofezin 0.0482711146582623 12 +delta-Iraldeine Buprofezin 0.01121134743565558 6 +Safrole Buprofezin 0.007684052801681994 4 +Cashmeran Buprofezin 0.051419794804441456 14 +Celestolide Buprofezin 0.025974813048559094 13 +Phantolide Buprofezin 0.031259727793914165 12 +Propham Buprofezin 0.006377595614562137 2 +Propoxur Buprofezin 0.13158342982426277 3 +Thiobencarb Buprofezin 0.07046990151033236 6 +Isoprocarb Buprofezin 0.0011562401860819814 2 +Linuron Buprofezin 0.05152306966785904 19 +Metobromuron Buprofezin 0.021168832217863164 9 +Monolinuron Buprofezin 0.04405808356882292 8 +Pirimicarb Buprofezin 0.009412328169609475 6 +Benalaxyl Buprofezin 0.010270629545162361 10 +Benzoximate Buprofezin 0.005724512691352124 6 +Boscalid Buprofezin 0.16077339897947077 7 +Myclobutanil Buprofezin 0.050248212191555675 23 +Oxadixyl Buprofezin 0.13950999548122273 28 +Picoxystrobin Buprofezin 0.19876674669894973 12 +Piperonyl butoxide Buprofezin 0.036017468235979164 21 +Terbumeton Buprofezin 0.10010519786837618 11 +Rotenone Buprofezin 0.05864174832615211 11 +Enilconazole Buprofezin 0.017040577457214903 15 +Acibenzolar-S-methyl Buprofezin 0.003816697858011043 5 +Bupirimate Buprofezin 0.014674676618761708 19 +Buprofezin Buprofezin 1.0 81 +Carboxin Buprofezin 0.019264087889285814 4 +Ethofumesate Buprofezin 0.006130350456356002 8 +Fenamidone Buprofezin 0.0166891482966783 15 +Phenanthrene Carboxin 0.011701311096170848 3 +Anthracene Carboxin 0.01239267758228088 3 +Fluoranthene Carboxin 0.0022619165313401746 1 +Pyrene Carboxin 0.0023760780727796753 1 +para-Terphenyl Carboxin 0.009160998651685487 2 +Benzo[b]naphtho[2,1-d]thiophene Carboxin 0.004757859005231351 2 +Benzophenone Carboxin 0.0019384975260878115 1 +4-Methylbenzophenone Carboxin 0.008703642638199748 2 +2,6-Dichloro-4-nitroaniline Carboxin 0.0006060760445635622 1 +1-Methylphenanthrene Carboxin 0.0005445103697426082 1 +Triclosan Carboxin 0.02158480576043328 3 +Drometrizole Carboxin 0.021231669873993095 4 +Enzacamene Carboxin 0.028287493609696374 9 +1,2,7,9-Tetrachlorodibenzofuran Carboxin 0.0007256884179627001 1 +2,4,6-Trichlorobiphenyl Carboxin 0.0034831001628819825 3 +beta-Hexachlorocyclohexane Carboxin 0.03668777462782617 8 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Carboxin 0.005534816688639103 5 +Lindane Carboxin 0.006604266412839221 5 +delta-Hexachlorocyclohexane Carboxin 0.005895091833996928 4 +epsilon-Hexachlorocyclohexane Carboxin 0.005468895487496987 4 +Pentachlorobenzene Carboxin 0.0011964134521663269 1 +2,4'-Dichlorodiphenyldichloroethylene Carboxin 9.72027230594894e-05 1 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Carboxin 0.036589928563197024 2 +2,4,4'-Trichlorobiphenyl Carboxin 0.0009787719577494058 1 +2,3',4,4',5-Pentachlorobiphenyl Carboxin 0.0003862178465716639 1 +2,2',3,4,4',5'-Hexachlorobiphenyl Carboxin 0.00014069675472033757 1 +2,2',5,5'-Tetrachlorobiphenyl Carboxin 0.0004999688427652801 3 +2,3',5',6-Tetrachlorobiphenyl Carboxin 0.00038347994221797545 2 +cis-Prallethrin Carboxin 0.0009399953876080616 3 +trans-Prallethrin Carboxin 0.0027450427367034 4 +trans-Resmethrin Carboxin 0.00014562764143700175 1 +cis-Tetramethrin Carboxin 0.000936832958897251 3 +Fenpropathrin Carboxin 0.0018227410732616783 3 +trans-Phenothrin Carboxin 0.0001091035001599609 1 +Deltamethrin Carboxin 0.011437232049976065 4 +Chlorpyrifos oxon Carboxin 0.0007804316819836678 3 +Transfluthrin Carboxin 0.00033142364683485083 2 +cis-Permethrin Carboxin 0.000355567455702137 1 +trans-Permethrin Carboxin 0.00029101455875986924 1 +cis-Allethrin Carboxin 0.010579586904047653 1 +trans-Allethrin Carboxin 0.008474075327663514 3 +cis-Cypermethrin_isomer1 Carboxin 8.987329544749785e-05 1 +trans-Cypermethrin_isomer1 Carboxin 0.0006358427533817798 1 +cis-Cypermethrin_isomer2 Carboxin 0.0002719399874185579 2 +trans-Cypermethrin_isomer2 Carboxin 0.007981188249487193 6 +cis-Cyfluthrin_isomer2 Carboxin 0.0014272179770020378 2 +trans-Cyfluthrin_Isomer2 Carboxin 0.001305985629147412 4 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Carboxin 0.0027330265356946366 2 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Carboxin 0.0018712398604648658 2 +Estragole Carboxin 0.00831638901819115 3 +Benzyl benzoate Carboxin 0.008739485018691606 4 +Benzyl cinnamate Carboxin 0.021593394995713014 8 +Camphor Carboxin 0.0001694241029121043 2 +Eucalyptol Carboxin 0.0019311932452006702 3 +Coumarin Carboxin 0.00012897725386387557 1 +Limonene Carboxin 0.006095515438480696 2 +Isomethyl-alpha-ionone Carboxin 0.002006042449542631 2 +delta-Iraldeine Carboxin 0.0011315089004701677 2 +Safrole Carboxin 0.0007286648695300582 2 +Cashmeran Carboxin 0.0050845328373032555 5 +Celestolide Carboxin 0.03035927045106904 4 +Phantolide Carboxin 0.029915461215431267 5 +Propham Carboxin 0.00029695932607705686 1 +Thiobencarb Carboxin 0.0008018324386801216 1 +Linuron Carboxin 0.005072509722351495 9 +Metobromuron Carboxin 0.0024276706943108114 3 +Monolinuron Carboxin 0.0035846784505456394 4 +Pirimicarb Carboxin 0.0011872192389577802 2 +Benalaxyl Carboxin 0.012639834188143148 4 +Benzoximate Carboxin 0.008372547562059214 4 +Boscalid Carboxin 0.004609653039224778 1 +Butafenacil Carboxin 0.01926867908587934 2 +Myclobutanil Carboxin 0.006786611550508951 5 +Oxadixyl Carboxin 0.03024599846819319 7 +Picoxystrobin Carboxin 0.03915475632899445 3 +Piperonyl butoxide Carboxin 0.00043402402950425476 1 +Terbumeton Carboxin 0.003625081313329933 2 +Enilconazole Carboxin 0.005271884306580018 4 +Acibenzolar-S-methyl Carboxin 0.000485903169206333 1 +Bupirimate Carboxin 0.011536577877768999 2 +Buprofezin Carboxin 0.019264087889285814 4 +Carboxin Carboxin 0.9999999999999996 17 +Ethofumesate Carboxin 0.007640564541242704 3 +Fenamidone Carboxin 0.002867840748348977 2 +Perylene Ethofumesate 0.002652615111824328 1 +Acenaphthene Ethofumesate 0.019061064319223945 2 +para-Terphenyl Ethofumesate 0.047702185996013995 2 +Benzo[b]naphtho[2,1-d]thiophene Ethofumesate 0.015865557769227955 2 +Benzofluoranthene Ethofumesate 0.004857776988185384 1 +Benzo(k)fluoranthene Ethofumesate 0.004001999015890093 1 +Indeno[1,2,3-cd]pyrene Ethofumesate 0.026853097806534283 4 +Dibenzanthracene Ethofumesate 0.046937164657672496 4 +Benzophenone Ethofumesate 0.003577411274444052 2 +4-Methylbenzophenone Ethofumesate 0.009870967110749751 2 +2,4,6-Tribromophenol Ethofumesate 0.040875113166139176 3 +2,6-Dichloro-4-nitroaniline Ethofumesate 0.01504617664864533 2 +Triclosan Ethofumesate 0.017624773431759708 11 +Drometrizole Ethofumesate 0.016982450075953583 4 +Enzacamene Ethofumesate 0.18675414784563574 15 +Octrizole Ethofumesate 0.00036434306612498395 1 +1,2,7,9-Tetrachlorodibenzofuran Ethofumesate 0.004789924311349197 3 +2,2',3,4,5,5',6-Heptachlorobiphenyl Ethofumesate 0.0005636395815701312 1 +2,4,6-Trichlorobiphenyl Ethofumesate 0.03384369964968796 9 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Ethofumesate 0.0010214355576870077 2 +beta-Hexachlorocyclohexane Ethofumesate 0.07922514426146929 16 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Ethofumesate 0.02549601122828108 14 +Lindane Ethofumesate 0.0271854837654889 16 +delta-Hexachlorocyclohexane Ethofumesate 0.033012143587009386 18 +epsilon-Hexachlorocyclohexane Ethofumesate 0.02779875521831152 15 +Pentachlorobenzene Ethofumesate 0.043250559493766515 5 +2,4'-Dichlorodiphenyldichloroethylene Ethofumesate 0.003095616709458623 5 +2,4'-Dichlorodiphenyldichloroethane Ethofumesate 0.07507276547873777 13 +2,4'-Dichlorodiphenyltrichloroethane Ethofumesate 0.0046951388622044924 4 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Ethofumesate 0.032963799076938756 3 +2,4,4'-Trichlorobiphenyl Ethofumesate 0.038488124321124424 9 +2,2',4,5,5'-Pentachlorobiphenyl Ethofumesate 0.0018189246683110586 2 +2,3',4,4',5-Pentachlorobiphenyl Ethofumesate 0.0028402681909919765 2 +2,2',3,4,4',5'-Hexachlorobiphenyl Ethofumesate 0.0038984881095892186 3 +2,2',4,4',5,5'-Hexachlorobiphenyl Ethofumesate 0.0663460024179697 3 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Ethofumesate 0.0008061383383091081 1 +2,2',5,5'-Tetrachlorobiphenyl Ethofumesate 0.007959497486693518 5 +2,3',4,6-Tetrachlorobiphenyl Ethofumesate 0.012907605412617965 6 +2,3',5',6-Tetrachlorobiphenyl Ethofumesate 0.006855340958446637 4 +2,2',3,4',5-Pentachlorobiphenyl Ethofumesate 0.001848819859420678 2 +2,3,3',4,5-Pentachlorobiphenyl Ethofumesate 0.0027138858900585504 2 +3,3',4,5,5'-Pentachlorobiphenyl Ethofumesate 0.0030914565931732373 2 +2,3',4,4',5',6-Hexachlorobiphenyl Ethofumesate 0.0028843126221772047 3 +2,3,3',4,5,6-Hexachlorobiphenyl Ethofumesate 0.0037623721073201757 3 +2,3,3',4',5',6-Hexachlorobiphenyl Ethofumesate 0.0028659464666977367 3 +2,3,3',4',5,6-Hexachlorobiphenyl Ethofumesate 0.002469763900585462 2 +2,3,3',4',5,5',6-Heptachlorobiphenyl Ethofumesate 0.0009151070041004416 1 +cis-Prallethrin Ethofumesate 0.1107515398999193 21 +trans-Prallethrin Ethofumesate 0.019419082590888044 20 +cis-Resmethrin Ethofumesate 0.05709016637373399 9 +trans-Resmethrin Ethofumesate 7.229946821543246e-05 1 +cis-Tetramethrin Ethofumesate 0.03214626486385592 4 +trans-Tetramethrin Ethofumesate 0.03139181669471074 5 +Bifenthrin Ethofumesate 0.0024520565737196796 4 +Fenpropathrin Ethofumesate 0.023345001211028622 19 +cis-Phenothrin Ethofumesate 0.0009623574180419156 2 +trans-Phenothrin Ethofumesate 6.829930089123796e-05 1 +cis-Cyphenothrin Ethofumesate 0.015416116200632587 11 +Flucythrinate_isomer2 Ethofumesate 0.00048226623966979396 2 +cis-Fenvalerate Ethofumesate 0.004238945942819365 3 +trans-Fenvalerate Ethofumesate 0.00528990458242641 6 +Deltamethrin Ethofumesate 0.0016532132300030049 3 +Chlorpyrifos oxon Ethofumesate 0.03008805733732632 10 +Tefluthrin Ethofumesate 0.010162821087072343 4 +Transfluthrin Ethofumesate 0.029157306058932218 12 +cis-Permethrin Ethofumesate 0.025355745529664703 10 +trans-Permethrin Ethofumesate 0.0265397848335148 9 +cis-Allethrin Ethofumesate 0.015675867922882645 14 +trans-Allethrin Ethofumesate 0.01652021189677433 17 +cis-Cypermethrin_isomer1 Ethofumesate 0.013583544672975737 9 +trans-Cypermethrin_isomer1 Ethofumesate 0.003910802994271649 7 +cis-Cypermethrin_isomer2 Ethofumesate 0.011514274385631943 9 +trans-Cypermethrin_isomer2 Ethofumesate 0.011392140739981982 7 +cis-Cyfluthrin_isomer1 Ethofumesate 0.061345238857155066 4 +trans-Cyfluthrin_isomer1 Ethofumesate 0.05211529208643984 6 +cis-Cyfluthrin_isomer2 Ethofumesate 0.007261506514689489 6 +trans-Cyfluthrin_Isomer2 Ethofumesate 0.0010150525477232038 4 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Ethofumesate 0.008162864613404874 3 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Ethofumesate 0.0027788573537559235 1 +Estragole Ethofumesate 0.0048181099895277975 1 +Benzyl benzoate Ethofumesate 0.19986348315921174 5 +Benzyl cinnamate Ethofumesate 0.1491782060681677 12 +Benzyl salicylate Ethofumesate 0.02612806912539224 6 +Camphor Ethofumesate 0.0003202690777058269 1 +Eucalyptol Ethofumesate 0.0009642642186282878 1 +Limonene Ethofumesate 0.015567679611989524 1 +Isomethyl-alpha-ionone Ethofumesate 0.007556052698811984 2 +Safrole Ethofumesate 0.004007333370239634 2 +Cashmeran Ethofumesate 0.021883793502946777 6 +Celestolide Ethofumesate 0.0004947004137277796 2 +Phantolide Ethofumesate 0.0010110333887924853 3 +Iprovalicarb isomer 2 Ethofumesate 0.0007152441327478331 1 +Propham Ethofumesate 0.0008694461863730297 1 +Propoxur Ethofumesate 0.0007975915751840642 1 +Thiobencarb Ethofumesate 0.041373446740237185 6 +Isoprocarb Ethofumesate 0.000849016367431184 1 +Linuron Ethofumesate 0.1164944277710488 27 +Metobromuron Ethofumesate 0.013509973424897055 10 +Monolinuron Ethofumesate 0.03985367849716299 8 +Pirimicarb Ethofumesate 0.0012060403391046337 3 +Benalaxyl Ethofumesate 0.11935916738712983 12 +Benzoximate Ethofumesate 0.0019639190156446325 4 +Boscalid Ethofumesate 0.0013748628337669718 5 +Butafenacil Ethofumesate 0.0317854774013463 1 +Myclobutanil Ethofumesate 0.1558977110222132 19 +Oxadixyl Ethofumesate 0.014345386694957156 8 +Picoxystrobin Ethofumesate 0.015208293160793463 7 +Piperonyl butoxide Ethofumesate 0.004975840661608583 4 +Terbumeton Ethofumesate 0.028830083229516423 5 +Rotenone Ethofumesate 0.0012552816488229767 4 +Enilconazole Ethofumesate 0.21426428394497732 19 +Acibenzolar-S-methyl Ethofumesate 0.009096654439736741 2 +Bupirimate Ethofumesate 0.1079410688788675 23 +Buprofezin Ethofumesate 0.006130350456356002 8 +Carboxin Ethofumesate 0.007640564541242704 3 +Ethofumesate Ethofumesate 0.9999999999999988 48 +Fenamidone Ethofumesate 0.021945212693018183 14 +Perylene Fenamidone 0.003528882271834487 1 +Phenanthrene Fenamidone 0.015071423169004209 4 +Anthracene Fenamidone 0.01752672237557547 4 +Acenaphthene Fenamidone 0.0012278672124513919 1 +Fluoranthene Fenamidone 0.02457732872594147 3 +Pyrene Fenamidone 0.028089820111006143 3 +para-Terphenyl Fenamidone 0.020559718677529624 5 +Benzo[b]naphtho[2,1-d]thiophene Fenamidone 0.005829674957204082 3 +2,3-Benzofluorene Fenamidone 0.0015946384059203665 2 +Benzofluoranthene Fenamidone 0.010535580085179396 2 +Benzo(k)fluoranthene Fenamidone 0.007238048072503043 2 +Indeno[1,2,3-cd]pyrene Fenamidone 0.004927768302894852 2 +Dibenzanthracene Fenamidone 0.0071872334678916685 2 +Benzophenone Fenamidone 0.07913720198135349 3 +4-Methylbenzophenone Fenamidone 0.06304990188039904 5 +2,4,6-Tribromophenol Fenamidone 0.006318930777064041 3 +2,6-Dichloro-4-nitroaniline Fenamidone 0.07368259593632372 6 +1-Methylphenanthrene Fenamidone 0.008442291915136306 5 +Triclosan Fenamidone 0.00699968309054316 7 +Drometrizole Fenamidone 0.07019719341011542 9 +Enzacamene Fenamidone 0.2398882344714446 20 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Fenamidone 0.0229385340033579 6 +Octrizole Fenamidone 0.01487726657821838 6 +2,2',3,4,5,5',6-Heptachlorobiphenyl Fenamidone 0.004929592584065554 5 +2,4,6-Trichlorobiphenyl Fenamidone 0.014094580531893271 3 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Fenamidone 0.005184721153651502 3 +beta-Hexachlorocyclohexane Fenamidone 0.02402038383021682 7 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Fenamidone 0.005598808948450314 8 +Lindane Fenamidone 0.006086228481598814 7 +delta-Hexachlorocyclohexane Fenamidone 0.005641055153174164 7 +epsilon-Hexachlorocyclohexane Fenamidone 0.0059533976604853696 8 +Pentachlorobenzene Fenamidone 0.0012026254671697182 1 +Hexachlorobenzene Fenamidone 0.00481561807356803 1 +2,4'-Dichlorodiphenyldichloroethylene Fenamidone 0.0008733064074341988 3 +2,4'-Dichlorodiphenyldichloroethane Fenamidone 0.02926724665280256 9 +2,4'-Dichlorodiphenyltrichloroethane Fenamidone 0.03973174515467047 4 +2,4,4'-Trichlorobiphenyl Fenamidone 0.0017110803566769432 2 +2,2',4,5,5'-Pentachlorobiphenyl Fenamidone 0.0004537488222312789 1 +2,3',4,4',5-Pentachlorobiphenyl Fenamidone 0.0008768839784626263 2 +2,2',3,4,4',5'-Hexachlorobiphenyl Fenamidone 0.002078720093069269 3 +2,2',4,4',5,5'-Hexachlorobiphenyl Fenamidone 0.15068343708487614 5 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Fenamidone 0.004534614144447201 6 +2,2',5,5'-Tetrachlorobiphenyl Fenamidone 0.0005040922793645043 2 +2,3',4,6-Tetrachlorobiphenyl Fenamidone 0.0006132574916066991 2 +2,3',5',6-Tetrachlorobiphenyl Fenamidone 0.0006023439826045464 2 +2,2',3,4',5-Pentachlorobiphenyl Fenamidone 0.0009962252275582525 2 +3,3',4,5,5'-Pentachlorobiphenyl Fenamidone 0.0007132215414105701 1 +2,3',4,4',5',6-Hexachlorobiphenyl Fenamidone 0.003941192991095589 3 +2,3,3',4,5,6-Hexachlorobiphenyl Fenamidone 0.0032602230184353796 4 +2,3,3',4',5',6-Hexachlorobiphenyl Fenamidone 0.003902911013387605 3 +2,3,3',4',5,6-Hexachlorobiphenyl Fenamidone 0.0028816112771112476 3 +2,3,3',4',5,5',6-Heptachlorobiphenyl Fenamidone 0.004129652769687335 4 +cis-Prallethrin Fenamidone 0.02063893548098056 6 +trans-Prallethrin Fenamidone 0.0636896775821581 18 +cis-Resmethrin Fenamidone 0.004385623187808619 8 +trans-Resmethrin Fenamidone 0.0037438584101095406 3 +cis-Tetramethrin Fenamidone 0.01457741637519401 10 +trans-Tetramethrin Fenamidone 0.01998288532279959 5 +Bifenthrin Fenamidone 0.016943871184680423 3 +Fenpropathrin Fenamidone 0.020485320040871696 12 +cis-Phenothrin Fenamidone 6.285139330345371e-05 1 +cis-Cyphenothrin Fenamidone 0.01577650392972678 12 +Flucythrinate_isomer1 Fenamidone 0.011702041332335697 2 +Flucythrinate_isomer2 Fenamidone 0.010479081997924272 3 +cis-Fenvalerate Fenamidone 0.0026839418346610074 4 +trans-Fenvalerate Fenamidone 0.005168753640460431 7 +Deltamethrin Fenamidone 0.02538556396055245 8 +Chlorpyrifos oxon Fenamidone 0.008017165415374613 6 +lambda-Cyhalothrin Fenamidone 0.004129170239233964 2 +Tefluthrin Fenamidone 0.048329475132303006 9 +Transfluthrin Fenamidone 0.00434534268029665 5 +cis-Permethrin Fenamidone 0.0336080987239482 12 +trans-Permethrin Fenamidone 0.037158313842249 12 +cis-Allethrin Fenamidone 0.029034992247889045 6 +trans-Allethrin Fenamidone 0.08565057856307288 16 +cis-Cypermethrin_isomer1 Fenamidone 0.10145493598365102 13 +trans-Cypermethrin_isomer1 Fenamidone 0.018538092241168595 9 +cis-Cypermethrin_isomer2 Fenamidone 0.09931273097453466 12 +trans-Cypermethrin_isomer2 Fenamidone 0.06070353397555056 14 +cis-Cyfluthrin_isomer1 Fenamidone 0.002741342514267584 9 +trans-Cyfluthrin_isomer1 Fenamidone 0.00460623189175496 6 +cis-Cyfluthrin_isomer2 Fenamidone 0.013560322081058994 12 +trans-Cyfluthrin_Isomer2 Fenamidone 0.012723588396856826 11 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Fenamidone 0.0014932550806373572 2 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Fenamidone 0.007463259062288398 4 +Estragole Fenamidone 0.1412047674540015 8 +Benzyl benzoate Fenamidone 0.003501755080485208 3 +Benzyl cinnamate Fenamidone 0.01046473315565069 5 +Benzyl salicylate Fenamidone 0.0003965607968942006 1 +Camphor Fenamidone 0.20590013512001082 7 +Eucalyptol Fenamidone 0.35784239189966305 8 +Coumarin Fenamidone 0.04127530460264906 3 +Limonene Fenamidone 0.4549680796955883 5 +Isomethyl-alpha-ionone Fenamidone 0.023153444567903744 5 +delta-Iraldeine Fenamidone 0.014791952326994103 7 +Safrole Fenamidone 0.033972430110607105 7 +Cashmeran Fenamidone 0.3711542904483082 10 +Celestolide Fenamidone 0.03604508634054142 6 +Phantolide Fenamidone 0.04706388584812521 6 +Propham Fenamidone 0.058857146107057945 5 +Thiobencarb Fenamidone 0.001747548159513367 5 +Isoprocarb Fenamidone 0.044272293314883686 3 +Linuron Fenamidone 0.04061042591948574 11 +Metobromuron Fenamidone 0.052801064317870655 8 +Monolinuron Fenamidone 0.03570076858640123 5 +Pirimicarb Fenamidone 0.09776996663893509 6 +Benalaxyl Fenamidone 0.04001833146441783 15 +Benzoximate Fenamidone 0.0014714555648693989 4 +Boscalid Fenamidone 0.0004504195432699507 4 +Myclobutanil Fenamidone 0.11173292584219889 10 +Oxadixyl Fenamidone 0.00309658302518114 7 +Picoxystrobin Fenamidone 0.011345966685709261 11 +Piperonyl butoxide Fenamidone 0.015934410043558587 7 +Terbumeton Fenamidone 0.014135762445538736 5 +Rotenone Fenamidone 0.001702586530993099 3 +Enilconazole Fenamidone 0.0021231289122006507 7 +Acibenzolar-S-methyl Fenamidone 0.0022815011051092924 2 +Bupirimate Fenamidone 0.3391095176584686 16 +Buprofezin Fenamidone 0.0166891482966783 15 +Carboxin Fenamidone 0.002867840748348977 2 +Ethofumesate Fenamidone 0.021945212693018183 14 +Fenamidone Fenamidone 0.9999999999999996 47
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/metadata_match/inchi_key_inner.json Tue Jun 27 14:25:01 2023 +0000 @@ -0,0 +1,1 @@ +{"__Scores__": true, "is_symmetric": false, "references": [{"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "YNPNZTXNASCQKK-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "19", "compound_name": "Phenanthrene", "retention_time": null, "retention_index": 1832.9, "precursor_mz": 178.0775, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01508, 137808.0], [75.02295, 278714.0], [76.03075, 608417.0], [87.02295, 304266.0], [88.03076, 497050.0], [89.03857, 441168.0], [98.01511, 150478.0], [150.04633, 868927.0], [151.05415, 546351.0], [152.0619, 2275502.0], [153.06528, 276320.0], [169.06468, 272559.0], [174.04636, 365846.0], [175.05423, 272039.0], [176.062, 3370523.0], [177.06982, 1751846.0], [178.0775, 13724432.0], [179.08078, 2250119.0], [180.08412, 138203.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "MWPLVEDNUUSJAV-UHFFFAOYSA-N", "smiles": "C1=CC2=CC3=C(C=CC=C3)C=C2C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "21", "compound_name": "Anthracene", "retention_time": null, "retention_index": 1844.4, "precursor_mz": 178.07754, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.0151, 117371.0], [75.02296, 245305.0], [76.03077, 632686.0], [87.02297, 236214.0], [88.03078, 347832.0], [89.0386, 507288.0], [91.05425, 130861.0], [126.04636, 128356.0], [149.04478, 126331.0], [150.04637, 641829.0], [151.05415, 403195.0], [152.06195, 1369833.0], [153.06534, 175290.0], [169.06471, 228827.0], [174.04639, 255716.0], [175.05423, 198784.0], [176.06204, 2563053.0], [177.06984, 1182037.0], [178.07754, 11002398.0], [179.08081, 1778803.0], [180.08418, 132922.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "GVEPBJHOBDJJJI-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "17", "compound_name": "Fluoranthene", "retention_time": null, "retention_index": 2102.7, "precursor_mz": 202.07756, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02299, 112456.0], [87.02298, 183640.0], [88.03079, 367434.0], [99.02296, 124952.0], [100.03078, 376079.0], [101.03863, 381288.0], [150.04642, 86059.0], [174.04634, 246963.0], [176.06194, 141676.0], [198.0464, 244370.0], [199.05429, 285767.0], [200.06207, 1958890.0], [201.06982, 1103710.0], [202.07756, 8104188.0], [203.08084, 1377015.0], [204.08421, 98067.0], [219.08043, 186623.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "BBEAQIROQSPTKN-UHFFFAOYSA-N", "smiles": "C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "16", "compound_name": "Pyrene", "retention_time": null, "retention_index": 2154.5, "precursor_mz": 202.07759, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[87.02299, 147113.0], [88.0308, 305149.0], [99.02298, 137042.0], [100.0308, 508914.0], [101.03864, 472094.0], [101.54032, 82430.0], [150.04637, 80741.0], [174.04631, 212706.0], [198.04643, 262925.0], [199.05429, 295144.0], [200.06209, 1960712.0], [201.06982, 1270466.0], [202.07759, 7974712.0], [203.08086, 1335645.0], [204.0843, 121774.0], [219.08044, 182944.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H14", "inchikey": "XJKSTNDFUHDPQJ-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "25", "compound_name": "para-Terphenyl", "retention_time": null, "retention_index": 2207.5, "precursor_mz": 230.10886, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[88.03077, 233962.0], [101.03861, 353544.0], [113.03854, 437845.0], [115.05423, 690291.0], [128.062, 293046.0], [151.05412, 266397.0], [152.06195, 961184.0], [153.06976, 409346.0], [176.06192, 232793.0], [189.06972, 408734.0], [200.0619, 342984.0], [201.06986, 238974.0], [202.07758, 1292332.0], [203.08093, 374439.0], [213.06973, 256631.0], [215.08548, 1220866.0], [216.08881, 217320.0], [224.062, 181393.0], [226.07771, 1503774.0], [227.08588, 1198323.0], [228.09344, 2885510.0], [229.10123, 1791323.0], [230.10886, 17890056.0], [231.11214, 3536976.0], [232.11542, 320231.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10S", "inchikey": "YEUHHUCOSQOCIX-UHFFFAOYSA-N", "smiles": "S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "23", "compound_name": "Benzo[b]naphtho[2,1-d]thiophene", "retention_time": null, "retention_index": 2419.3, "precursor_mz": 234.04965, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[91.05425, 49130.0], [93.52686, 61653.0], [94.53469, 76638.0], [104.01679, 126871.0], [116.01675, 112547.0], [117.02459, 99108.0], [162.04623, 54491.0], [163.05408, 136418.0], [164.06198, 56321.0], [187.05406, 273349.0], [188.06189, 200750.0], [189.06969, 453336.0], [190.07306, 77884.0], [200.06189, 135620.0], [201.06973, 74692.0], [202.07758, 425058.0], [203.08086, 72058.0], [226.07762, 63460.0], [232.03409, 769638.0], [233.04245, 382457.0], [234.04965, 4404102.0], [235.05304, 725574.0], [236.04547, 251450.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12", "inchikey": "HAPOJKSPCGLOOD-UHFFFAOYSA-N", "smiles": "C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "21", "compound_name": "2,3-Benzofluorene", "retention_time": null, "retention_index": 2257.5, "precursor_mz": 216.09326, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[93.52689, 122035.0], [94.53471, 241743.0], [95.03638, 42130.0], [105.52688, 47526.0], [106.53471, 171653.0], [107.03639, 60004.0], [107.5425, 180288.0], [108.03385, 97471.0], [163.05414, 68194.0], [187.05412, 167183.0], [188.06201, 86262.0], [189.06975, 239421.0], [190.07321, 37778.0], [211.05426, 117044.0], [212.06215, 60813.0], [213.0699, 808499.0], [214.07317, 202222.0], [215.0855, 3634570.0], [216.09326, 2535030.0], [217.09671, 444170.0], [218.09999, 37976.0]]}], "queries": [{"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "YNPNZTXNASCQKK-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "19", "compound_name": "Phenanthrene", "retention_time": null, "retention_index": 1832.9, "precursor_mz": 178.0775, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01508, 137808.0], [75.02295, 278714.0], [76.03075, 608417.0], [87.02295, 304266.0], [88.03076, 497050.0], [89.03857, 441168.0], [98.01511, 150478.0], [150.04633, 868927.0], [151.05415, 546351.0], [152.0619, 2275502.0], [153.06528, 276320.0], [169.06468, 272559.0], [174.04636, 365846.0], [175.05423, 272039.0], [176.062, 3370523.0], [177.06982, 1751846.0], [178.0775, 13724432.0], [179.08078, 2250119.0], [180.08412, 138203.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "MWPLVEDNUUSJAV-UHFFFAOYSA-N", "smiles": "C1=CC2=CC3=C(C=CC=C3)C=C2C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "21", "compound_name": "Anthracene", "retention_time": null, "retention_index": 1844.4, "precursor_mz": 178.07754, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.0151, 117371.0], [75.02296, 245305.0], [76.03077, 632686.0], [87.02297, 236214.0], [88.03078, 347832.0], [89.0386, 507288.0], [91.05425, 130861.0], [126.04636, 128356.0], [149.04478, 126331.0], [150.04637, 641829.0], [151.05415, 403195.0], [152.06195, 1369833.0], [153.06534, 175290.0], [169.06471, 228827.0], [174.04639, 255716.0], [175.05423, 198784.0], [176.06204, 2563053.0], [177.06984, 1182037.0], [178.07754, 11002398.0], [179.08081, 1778803.0], [180.08418, 132922.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "GVEPBJHOBDJJJI-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "17", "compound_name": "Fluoranthene", "retention_time": null, "retention_index": 2102.7, "precursor_mz": 202.07756, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02299, 112456.0], [87.02298, 183640.0], [88.03079, 367434.0], [99.02296, 124952.0], [100.03078, 376079.0], [101.03863, 381288.0], [150.04642, 86059.0], [174.04634, 246963.0], [176.06194, 141676.0], [198.0464, 244370.0], [199.05429, 285767.0], [200.06207, 1958890.0], [201.06982, 1103710.0], [202.07756, 8104188.0], [203.08084, 1377015.0], [204.08421, 98067.0], [219.08043, 186623.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "BBEAQIROQSPTKN-UHFFFAOYSA-N", "smiles": "C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "16", "compound_name": "Pyrene", "retention_time": null, "retention_index": 2154.5, "precursor_mz": 202.07759, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[87.02299, 147113.0], [88.0308, 305149.0], [99.02298, 137042.0], [100.0308, 508914.0], [101.03864, 472094.0], [101.54032, 82430.0], [150.04637, 80741.0], [174.04631, 212706.0], [198.04643, 262925.0], [199.05429, 295144.0], [200.06209, 1960712.0], [201.06982, 1270466.0], [202.07759, 7974712.0], [203.08086, 1335645.0], [204.0843, 121774.0], [219.08044, 182944.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H14", "inchikey": "XJKSTNDFUHDPQJ-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "25", "compound_name": "para-Terphenyl", "retention_time": null, "retention_index": 2207.5, "precursor_mz": 230.10886, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[88.03077, 233962.0], [101.03861, 353544.0], [113.03854, 437845.0], [115.05423, 690291.0], [128.062, 293046.0], [151.05412, 266397.0], [152.06195, 961184.0], [153.06976, 409346.0], [176.06192, 232793.0], [189.06972, 408734.0], [200.0619, 342984.0], [201.06986, 238974.0], [202.07758, 1292332.0], [203.08093, 374439.0], [213.06973, 256631.0], [215.08548, 1220866.0], [216.08881, 217320.0], [224.062, 181393.0], [226.07771, 1503774.0], [227.08588, 1198323.0], [228.09344, 2885510.0], [229.10123, 1791323.0], [230.10886, 17890056.0], [231.11214, 3536976.0], [232.11542, 320231.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10S", "inchikey": "YEUHHUCOSQOCIX-UHFFFAOYSA-N", "smiles": "S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "23", "compound_name": "Benzo[b]naphtho[2,1-d]thiophene", "retention_time": null, "retention_index": 2419.3, "precursor_mz": 234.04965, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[91.05425, 49130.0], [93.52686, 61653.0], [94.53469, 76638.0], [104.01679, 126871.0], [116.01675, 112547.0], [117.02459, 99108.0], [162.04623, 54491.0], [163.05408, 136418.0], [164.06198, 56321.0], [187.05406, 273349.0], [188.06189, 200750.0], [189.06969, 453336.0], [190.07306, 77884.0], [200.06189, 135620.0], [201.06973, 74692.0], [202.07758, 425058.0], [203.08086, 72058.0], [226.07762, 63460.0], [232.03409, 769638.0], [233.04245, 382457.0], [234.04965, 4404102.0], [235.05304, 725574.0], [236.04547, 251450.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12", "inchikey": "HAPOJKSPCGLOOD-UHFFFAOYSA-N", "smiles": "C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "21", "compound_name": "2,3-Benzofluorene", "retention_time": null, "retention_index": 2257.5, "precursor_mz": 216.09326, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[93.52689, 122035.0], [94.53471, 241743.0], [95.03638, 42130.0], [105.52688, 47526.0], [106.53471, 171653.0], [107.03639, 60004.0], [107.5425, 180288.0], [108.03385, 97471.0], [163.05414, 68194.0], [187.05412, 167183.0], [188.06201, 86262.0], [189.06975, 239421.0], [190.07321, 37778.0], [211.05426, 117044.0], [212.06215, 60813.0], [213.0699, 808499.0], [214.07317, 202222.0], [215.0855, 3634570.0], [216.09326, 2535030.0], [217.09671, 444170.0], [218.09999, 37976.0]]}], "n_row": 7, "n_col": 7, "row": [0, 1, 2, 3, 4, 5, 6], "col": [0, 1, 2, 3, 4, 5, 6], "data": [[true, true], [true, true], [true, true], [true, true], [true, true], [true, true], [true, true]], "dtype": [["MetadataMatch_smiles_equal_match", "|b1"], ["MetadataMatch_inchikey_equal_match", "|b1"]]} \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/metadata_match/inner_join_ri_20.json Tue Jun 27 14:25:01 2023 +0000 @@ -0,0 +1,1 @@ +{"__Scores__": true, "is_symmetric": false, "references": [{"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "YNPNZTXNASCQKK-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "19", "compound_name": "Phenanthrene", "retention_time": null, "retention_index": 1832.9, "precursor_mz": 178.0775, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01508, 137808.0], [75.02295, 278714.0], [76.03075, 608417.0], [87.02295, 304266.0], [88.03076, 497050.0], [89.03857, 441168.0], [98.01511, 150478.0], [150.04633, 868927.0], [151.05415, 546351.0], [152.0619, 2275502.0], [153.06528, 276320.0], [169.06468, 272559.0], [174.04636, 365846.0], [175.05423, 272039.0], [176.062, 3370523.0], [177.06982, 1751846.0], [178.0775, 13724432.0], [179.08078, 2250119.0], [180.08412, 138203.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "MWPLVEDNUUSJAV-UHFFFAOYSA-N", "smiles": "C1=CC2=CC3=C(C=CC=C3)C=C2C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "21", "compound_name": "Anthracene", "retention_time": null, "retention_index": 1844.4, "precursor_mz": 178.07754, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.0151, 117371.0], [75.02296, 245305.0], [76.03077, 632686.0], [87.02297, 236214.0], [88.03078, 347832.0], [89.0386, 507288.0], [91.05425, 130861.0], [126.04636, 128356.0], [149.04478, 126331.0], [150.04637, 641829.0], [151.05415, 403195.0], [152.06195, 1369833.0], [153.06534, 175290.0], [169.06471, 228827.0], [174.04639, 255716.0], [175.05423, 198784.0], [176.06204, 2563053.0], [177.06984, 1182037.0], [178.07754, 11002398.0], [179.08081, 1778803.0], [180.08418, 132922.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "GVEPBJHOBDJJJI-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "17", "compound_name": "Fluoranthene", "retention_time": null, "retention_index": 2102.7, "precursor_mz": 202.07756, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02299, 112456.0], [87.02298, 183640.0], [88.03079, 367434.0], [99.02296, 124952.0], [100.03078, 376079.0], [101.03863, 381288.0], [150.04642, 86059.0], [174.04634, 246963.0], [176.06194, 141676.0], [198.0464, 244370.0], [199.05429, 285767.0], [200.06207, 1958890.0], [201.06982, 1103710.0], [202.07756, 8104188.0], [203.08084, 1377015.0], [204.08421, 98067.0], [219.08043, 186623.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "BBEAQIROQSPTKN-UHFFFAOYSA-N", "smiles": "C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "16", "compound_name": "Pyrene", "retention_time": null, "retention_index": 2154.5, "precursor_mz": 202.07759, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[87.02299, 147113.0], [88.0308, 305149.0], [99.02298, 137042.0], [100.0308, 508914.0], [101.03864, 472094.0], [101.54032, 82430.0], [150.04637, 80741.0], [174.04631, 212706.0], [198.04643, 262925.0], [199.05429, 295144.0], [200.06209, 1960712.0], [201.06982, 1270466.0], [202.07759, 7974712.0], [203.08086, 1335645.0], [204.0843, 121774.0], [219.08044, 182944.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H14", "inchikey": "XJKSTNDFUHDPQJ-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "25", "compound_name": "para-Terphenyl", "retention_time": null, "retention_index": 2207.5, "precursor_mz": 230.10886, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[88.03077, 233962.0], [101.03861, 353544.0], [113.03854, 437845.0], [115.05423, 690291.0], [128.062, 293046.0], [151.05412, 266397.0], [152.06195, 961184.0], [153.06976, 409346.0], [176.06192, 232793.0], [189.06972, 408734.0], [200.0619, 342984.0], [201.06986, 238974.0], [202.07758, 1292332.0], [203.08093, 374439.0], [213.06973, 256631.0], [215.08548, 1220866.0], [216.08881, 217320.0], [224.062, 181393.0], [226.07771, 1503774.0], [227.08588, 1198323.0], [228.09344, 2885510.0], [229.10123, 1791323.0], [230.10886, 17890056.0], [231.11214, 3536976.0], [232.11542, 320231.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10S", "inchikey": "YEUHHUCOSQOCIX-UHFFFAOYSA-N", "smiles": "S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "23", "compound_name": "Benzo[b]naphtho[2,1-d]thiophene", "retention_time": null, "retention_index": 2419.3, "precursor_mz": 234.04965, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[91.05425, 49130.0], [93.52686, 61653.0], [94.53469, 76638.0], [104.01679, 126871.0], [116.01675, 112547.0], [117.02459, 99108.0], [162.04623, 54491.0], [163.05408, 136418.0], [164.06198, 56321.0], [187.05406, 273349.0], [188.06189, 200750.0], [189.06969, 453336.0], [190.07306, 77884.0], [200.06189, 135620.0], [201.06973, 74692.0], [202.07758, 425058.0], [203.08086, 72058.0], [226.07762, 63460.0], [232.03409, 769638.0], [233.04245, 382457.0], [234.04965, 4404102.0], [235.05304, 725574.0], [236.04547, 251450.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12", "inchikey": "HAPOJKSPCGLOOD-UHFFFAOYSA-N", "smiles": "C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "21", "compound_name": "2,3-Benzofluorene", "retention_time": null, "retention_index": 2257.5, "precursor_mz": 216.09326, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[93.52689, 122035.0], [94.53471, 241743.0], [95.03638, 42130.0], [105.52688, 47526.0], [106.53471, 171653.0], [107.03639, 60004.0], [107.5425, 180288.0], [108.03385, 97471.0], [163.05414, 68194.0], [187.05412, 167183.0], [188.06201, 86262.0], [189.06975, 239421.0], [190.07321, 37778.0], [211.05426, 117044.0], [212.06215, 60813.0], [213.0699, 808499.0], [214.07317, 202222.0], [215.0855, 3634570.0], [216.09326, 2535030.0], [217.09671, 444170.0], [218.09999, 37976.0]]}], "queries": [{"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "YNPNZTXNASCQKK-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "19", "compound_name": "Phenanthrene", "retention_time": null, "retention_index": 1832.9, "precursor_mz": 178.0775, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01508, 137808.0], [75.02295, 278714.0], [76.03075, 608417.0], [87.02295, 304266.0], [88.03076, 497050.0], [89.03857, 441168.0], [98.01511, 150478.0], [150.04633, 868927.0], [151.05415, 546351.0], [152.0619, 2275502.0], [153.06528, 276320.0], [169.06468, 272559.0], [174.04636, 365846.0], [175.05423, 272039.0], [176.062, 3370523.0], [177.06982, 1751846.0], [178.0775, 13724432.0], [179.08078, 2250119.0], [180.08412, 138203.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "MWPLVEDNUUSJAV-UHFFFAOYSA-N", "smiles": "C1=CC2=CC3=C(C=CC=C3)C=C2C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "21", "compound_name": "Anthracene", "retention_time": null, "retention_index": 1844.4, "precursor_mz": 178.07754, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.0151, 117371.0], [75.02296, 245305.0], [76.03077, 632686.0], [87.02297, 236214.0], [88.03078, 347832.0], [89.0386, 507288.0], [91.05425, 130861.0], [126.04636, 128356.0], [149.04478, 126331.0], [150.04637, 641829.0], [151.05415, 403195.0], [152.06195, 1369833.0], [153.06534, 175290.0], [169.06471, 228827.0], [174.04639, 255716.0], [175.05423, 198784.0], [176.06204, 2563053.0], [177.06984, 1182037.0], [178.07754, 11002398.0], [179.08081, 1778803.0], [180.08418, 132922.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "GVEPBJHOBDJJJI-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "17", "compound_name": "Fluoranthene", "retention_time": null, "retention_index": 2102.7, "precursor_mz": 202.07756, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02299, 112456.0], [87.02298, 183640.0], [88.03079, 367434.0], [99.02296, 124952.0], [100.03078, 376079.0], [101.03863, 381288.0], [150.04642, 86059.0], [174.04634, 246963.0], [176.06194, 141676.0], [198.0464, 244370.0], [199.05429, 285767.0], [200.06207, 1958890.0], [201.06982, 1103710.0], [202.07756, 8104188.0], [203.08084, 1377015.0], [204.08421, 98067.0], [219.08043, 186623.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "BBEAQIROQSPTKN-UHFFFAOYSA-N", "smiles": "C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "16", "compound_name": "Pyrene", "retention_time": null, "retention_index": 2154.5, "precursor_mz": 202.07759, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[87.02299, 147113.0], [88.0308, 305149.0], [99.02298, 137042.0], [100.0308, 508914.0], [101.03864, 472094.0], [101.54032, 82430.0], [150.04637, 80741.0], [174.04631, 212706.0], [198.04643, 262925.0], [199.05429, 295144.0], [200.06209, 1960712.0], [201.06982, 1270466.0], [202.07759, 7974712.0], [203.08086, 1335645.0], [204.0843, 121774.0], [219.08044, 182944.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H14", "inchikey": "XJKSTNDFUHDPQJ-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "25", "compound_name": "para-Terphenyl", "retention_time": null, "retention_index": 2207.5, "precursor_mz": 230.10886, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[88.03077, 233962.0], [101.03861, 353544.0], [113.03854, 437845.0], [115.05423, 690291.0], [128.062, 293046.0], [151.05412, 266397.0], [152.06195, 961184.0], [153.06976, 409346.0], [176.06192, 232793.0], [189.06972, 408734.0], [200.0619, 342984.0], [201.06986, 238974.0], [202.07758, 1292332.0], [203.08093, 374439.0], [213.06973, 256631.0], [215.08548, 1220866.0], [216.08881, 217320.0], [224.062, 181393.0], [226.07771, 1503774.0], [227.08588, 1198323.0], [228.09344, 2885510.0], [229.10123, 1791323.0], [230.10886, 17890056.0], [231.11214, 3536976.0], [232.11542, 320231.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10S", "inchikey": "YEUHHUCOSQOCIX-UHFFFAOYSA-N", "smiles": "S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "23", "compound_name": "Benzo[b]naphtho[2,1-d]thiophene", "retention_time": null, "retention_index": 2419.3, "precursor_mz": 234.04965, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[91.05425, 49130.0], [93.52686, 61653.0], [94.53469, 76638.0], [104.01679, 126871.0], [116.01675, 112547.0], [117.02459, 99108.0], [162.04623, 54491.0], [163.05408, 136418.0], [164.06198, 56321.0], [187.05406, 273349.0], [188.06189, 200750.0], [189.06969, 453336.0], [190.07306, 77884.0], [200.06189, 135620.0], [201.06973, 74692.0], [202.07758, 425058.0], [203.08086, 72058.0], [226.07762, 63460.0], [232.03409, 769638.0], [233.04245, 382457.0], [234.04965, 4404102.0], [235.05304, 725574.0], [236.04547, 251450.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12", "inchikey": "HAPOJKSPCGLOOD-UHFFFAOYSA-N", "smiles": "C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "21", "compound_name": "2,3-Benzofluorene", "retention_time": null, "retention_index": 2257.5, "precursor_mz": 216.09326, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[93.52689, 122035.0], [94.53471, 241743.0], [95.03638, 42130.0], [105.52688, 47526.0], [106.53471, 171653.0], [107.03639, 60004.0], [107.5425, 180288.0], [108.03385, 97471.0], [163.05414, 68194.0], [187.05412, 167183.0], [188.06201, 86262.0], [189.06975, 239421.0], [190.07321, 37778.0], [211.05426, 117044.0], [212.06215, 60813.0], [213.0699, 808499.0], [214.07317, 202222.0], [215.0855, 3634570.0], [216.09326, 2535030.0], [217.09671, 444170.0], [218.09999, 37976.0]]}], "n_row": 7, "n_col": 7, "row": [0, 0, 1, 1, 2, 3, 4, 5, 6], "col": [0, 1, 0, 1, 2, 3, 4, 5, 6], "data": [[true, true], [true, true], [true, true], [true, true], [true, true], [true, true], [true, true], [true, true], [true, true]], "dtype": [["MetadataMatch_retention_index_difference_60.0_f0", "|b1"], ["MetadataMatch_retention_index_difference_20.0_f0", "|b1"]]} \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/metadata_match/left_join_ri_20.json Tue Jun 27 14:25:01 2023 +0000 @@ -0,0 +1,1 @@ +{"__Scores__": true, "is_symmetric": false, "references": [{"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "YNPNZTXNASCQKK-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "19", "compound_name": "Phenanthrene", "retention_time": null, "retention_index": 1832.9, "precursor_mz": 178.0775, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01508, 137808.0], [75.02295, 278714.0], [76.03075, 608417.0], [87.02295, 304266.0], [88.03076, 497050.0], [89.03857, 441168.0], [98.01511, 150478.0], [150.04633, 868927.0], [151.05415, 546351.0], [152.0619, 2275502.0], [153.06528, 276320.0], [169.06468, 272559.0], [174.04636, 365846.0], [175.05423, 272039.0], [176.062, 3370523.0], [177.06982, 1751846.0], [178.0775, 13724432.0], [179.08078, 2250119.0], [180.08412, 138203.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "MWPLVEDNUUSJAV-UHFFFAOYSA-N", "smiles": "C1=CC2=CC3=C(C=CC=C3)C=C2C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "21", "compound_name": "Anthracene", "retention_time": null, "retention_index": 1844.4, "precursor_mz": 178.07754, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.0151, 117371.0], [75.02296, 245305.0], [76.03077, 632686.0], [87.02297, 236214.0], [88.03078, 347832.0], [89.0386, 507288.0], [91.05425, 130861.0], [126.04636, 128356.0], [149.04478, 126331.0], [150.04637, 641829.0], [151.05415, 403195.0], [152.06195, 1369833.0], [153.06534, 175290.0], [169.06471, 228827.0], [174.04639, 255716.0], [175.05423, 198784.0], [176.06204, 2563053.0], [177.06984, 1182037.0], [178.07754, 11002398.0], [179.08081, 1778803.0], [180.08418, 132922.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "GVEPBJHOBDJJJI-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "17", "compound_name": "Fluoranthene", "retention_time": null, "retention_index": 2102.7, "precursor_mz": 202.07756, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02299, 112456.0], [87.02298, 183640.0], [88.03079, 367434.0], [99.02296, 124952.0], [100.03078, 376079.0], [101.03863, 381288.0], [150.04642, 86059.0], [174.04634, 246963.0], [176.06194, 141676.0], [198.0464, 244370.0], [199.05429, 285767.0], [200.06207, 1958890.0], [201.06982, 1103710.0], [202.07756, 8104188.0], [203.08084, 1377015.0], [204.08421, 98067.0], [219.08043, 186623.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "BBEAQIROQSPTKN-UHFFFAOYSA-N", "smiles": "C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "16", "compound_name": "Pyrene", "retention_time": null, "retention_index": 2154.5, "precursor_mz": 202.07759, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[87.02299, 147113.0], [88.0308, 305149.0], [99.02298, 137042.0], [100.0308, 508914.0], [101.03864, 472094.0], [101.54032, 82430.0], [150.04637, 80741.0], [174.04631, 212706.0], [198.04643, 262925.0], [199.05429, 295144.0], [200.06209, 1960712.0], [201.06982, 1270466.0], [202.07759, 7974712.0], [203.08086, 1335645.0], [204.0843, 121774.0], [219.08044, 182944.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H14", "inchikey": "XJKSTNDFUHDPQJ-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "25", "compound_name": "para-Terphenyl", "retention_time": null, "retention_index": 2207.5, "precursor_mz": 230.10886, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[88.03077, 233962.0], [101.03861, 353544.0], [113.03854, 437845.0], [115.05423, 690291.0], [128.062, 293046.0], [151.05412, 266397.0], [152.06195, 961184.0], [153.06976, 409346.0], [176.06192, 232793.0], [189.06972, 408734.0], [200.0619, 342984.0], [201.06986, 238974.0], [202.07758, 1292332.0], [203.08093, 374439.0], [213.06973, 256631.0], [215.08548, 1220866.0], [216.08881, 217320.0], [224.062, 181393.0], [226.07771, 1503774.0], [227.08588, 1198323.0], [228.09344, 2885510.0], [229.10123, 1791323.0], [230.10886, 17890056.0], [231.11214, 3536976.0], [232.11542, 320231.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10S", "inchikey": "YEUHHUCOSQOCIX-UHFFFAOYSA-N", "smiles": "S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "23", "compound_name": "Benzo[b]naphtho[2,1-d]thiophene", "retention_time": null, "retention_index": 2419.3, "precursor_mz": 234.04965, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[91.05425, 49130.0], [93.52686, 61653.0], [94.53469, 76638.0], [104.01679, 126871.0], [116.01675, 112547.0], [117.02459, 99108.0], [162.04623, 54491.0], [163.05408, 136418.0], [164.06198, 56321.0], [187.05406, 273349.0], [188.06189, 200750.0], [189.06969, 453336.0], [190.07306, 77884.0], [200.06189, 135620.0], [201.06973, 74692.0], [202.07758, 425058.0], [203.08086, 72058.0], [226.07762, 63460.0], [232.03409, 769638.0], [233.04245, 382457.0], [234.04965, 4404102.0], [235.05304, 725574.0], [236.04547, 251450.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12", "inchikey": "HAPOJKSPCGLOOD-UHFFFAOYSA-N", "smiles": "C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "21", "compound_name": "2,3-Benzofluorene", "retention_time": null, "retention_index": 2257.5, "precursor_mz": 216.09326, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[93.52689, 122035.0], [94.53471, 241743.0], [95.03638, 42130.0], [105.52688, 47526.0], [106.53471, 171653.0], [107.03639, 60004.0], [107.5425, 180288.0], [108.03385, 97471.0], [163.05414, 68194.0], [187.05412, 167183.0], [188.06201, 86262.0], [189.06975, 239421.0], [190.07321, 37778.0], [211.05426, 117044.0], [212.06215, 60813.0], [213.0699, 808499.0], [214.07317, 202222.0], [215.0855, 3634570.0], [216.09326, 2535030.0], [217.09671, 444170.0], [218.09999, 37976.0]]}], "queries": [{"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "YNPNZTXNASCQKK-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "19", "compound_name": "Phenanthrene", "retention_time": null, "retention_index": 1832.9, "precursor_mz": 178.0775, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01508, 137808.0], [75.02295, 278714.0], [76.03075, 608417.0], [87.02295, 304266.0], [88.03076, 497050.0], [89.03857, 441168.0], [98.01511, 150478.0], [150.04633, 868927.0], [151.05415, 546351.0], [152.0619, 2275502.0], [153.06528, 276320.0], [169.06468, 272559.0], [174.04636, 365846.0], [175.05423, 272039.0], [176.062, 3370523.0], [177.06982, 1751846.0], [178.0775, 13724432.0], [179.08078, 2250119.0], [180.08412, 138203.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "MWPLVEDNUUSJAV-UHFFFAOYSA-N", "smiles": "C1=CC2=CC3=C(C=CC=C3)C=C2C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "21", "compound_name": "Anthracene", "retention_time": null, "retention_index": 1844.4, "precursor_mz": 178.07754, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.0151, 117371.0], [75.02296, 245305.0], [76.03077, 632686.0], [87.02297, 236214.0], [88.03078, 347832.0], [89.0386, 507288.0], [91.05425, 130861.0], [126.04636, 128356.0], [149.04478, 126331.0], [150.04637, 641829.0], [151.05415, 403195.0], [152.06195, 1369833.0], [153.06534, 175290.0], [169.06471, 228827.0], [174.04639, 255716.0], [175.05423, 198784.0], [176.06204, 2563053.0], [177.06984, 1182037.0], [178.07754, 11002398.0], [179.08081, 1778803.0], [180.08418, 132922.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "GVEPBJHOBDJJJI-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "17", "compound_name": "Fluoranthene", "retention_time": null, "retention_index": 2102.7, "precursor_mz": 202.07756, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02299, 112456.0], [87.02298, 183640.0], [88.03079, 367434.0], [99.02296, 124952.0], [100.03078, 376079.0], [101.03863, 381288.0], [150.04642, 86059.0], [174.04634, 246963.0], [176.06194, 141676.0], [198.0464, 244370.0], [199.05429, 285767.0], [200.06207, 1958890.0], [201.06982, 1103710.0], [202.07756, 8104188.0], [203.08084, 1377015.0], [204.08421, 98067.0], [219.08043, 186623.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "BBEAQIROQSPTKN-UHFFFAOYSA-N", "smiles": "C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "16", "compound_name": "Pyrene", "retention_time": null, "retention_index": 2154.5, "precursor_mz": 202.07759, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[87.02299, 147113.0], [88.0308, 305149.0], [99.02298, 137042.0], [100.0308, 508914.0], [101.03864, 472094.0], [101.54032, 82430.0], [150.04637, 80741.0], [174.04631, 212706.0], [198.04643, 262925.0], [199.05429, 295144.0], [200.06209, 1960712.0], [201.06982, 1270466.0], [202.07759, 7974712.0], [203.08086, 1335645.0], [204.0843, 121774.0], [219.08044, 182944.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H14", "inchikey": "XJKSTNDFUHDPQJ-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "25", "compound_name": "para-Terphenyl", "retention_time": null, "retention_index": 2207.5, "precursor_mz": 230.10886, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[88.03077, 233962.0], [101.03861, 353544.0], [113.03854, 437845.0], [115.05423, 690291.0], [128.062, 293046.0], [151.05412, 266397.0], [152.06195, 961184.0], [153.06976, 409346.0], [176.06192, 232793.0], [189.06972, 408734.0], [200.0619, 342984.0], [201.06986, 238974.0], [202.07758, 1292332.0], [203.08093, 374439.0], [213.06973, 256631.0], [215.08548, 1220866.0], [216.08881, 217320.0], [224.062, 181393.0], [226.07771, 1503774.0], [227.08588, 1198323.0], [228.09344, 2885510.0], [229.10123, 1791323.0], [230.10886, 17890056.0], [231.11214, 3536976.0], [232.11542, 320231.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10S", "inchikey": "YEUHHUCOSQOCIX-UHFFFAOYSA-N", "smiles": "S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "23", "compound_name": "Benzo[b]naphtho[2,1-d]thiophene", "retention_time": null, "retention_index": 2419.3, "precursor_mz": 234.04965, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[91.05425, 49130.0], [93.52686, 61653.0], [94.53469, 76638.0], [104.01679, 126871.0], [116.01675, 112547.0], [117.02459, 99108.0], [162.04623, 54491.0], [163.05408, 136418.0], [164.06198, 56321.0], [187.05406, 273349.0], [188.06189, 200750.0], [189.06969, 453336.0], [190.07306, 77884.0], [200.06189, 135620.0], [201.06973, 74692.0], [202.07758, 425058.0], [203.08086, 72058.0], [226.07762, 63460.0], [232.03409, 769638.0], [233.04245, 382457.0], [234.04965, 4404102.0], [235.05304, 725574.0], [236.04547, 251450.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12", "inchikey": "HAPOJKSPCGLOOD-UHFFFAOYSA-N", "smiles": "C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "21", "compound_name": "2,3-Benzofluorene", "retention_time": null, "retention_index": 2257.5, "precursor_mz": 216.09326, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[93.52689, 122035.0], [94.53471, 241743.0], [95.03638, 42130.0], [105.52688, 47526.0], [106.53471, 171653.0], [107.03639, 60004.0], [107.5425, 180288.0], [108.03385, 97471.0], [163.05414, 68194.0], [187.05412, 167183.0], [188.06201, 86262.0], [189.06975, 239421.0], [190.07321, 37778.0], [211.05426, 117044.0], [212.06215, 60813.0], [213.0699, 808499.0], [214.07317, 202222.0], [215.0855, 3634570.0], [216.09326, 2535030.0], [217.09671, 444170.0], [218.09999, 37976.0]]}], "n_row": 7, "n_col": 7, "row": [0, 0, 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6], "col": [0, 1, 0, 1, 2, 3, 2, 3, 4, 3, 4, 6, 5, 4, 6], "data": [[true, true], [true, true], [true, true], [true, true], [true, true], [true, false], [true, false], [true, true], [true, false], [true, false], [true, true], [true, false], [true, true], [true, false], [true, true]], "dtype": [["MetadataMatch_retention_index_difference_60.0_f0", "|b1"], ["MetadataMatch_retention_index_difference_20.0_f0", "|b1"]]} \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/metadata_match/ri_match_60.json Tue Jun 27 14:25:01 2023 +0000 @@ -0,0 +1,1 @@ +{"__Scores__": true, "is_symmetric": false, "references": [{"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "YNPNZTXNASCQKK-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02295": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03075": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "87.02295": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03076": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "151.05415": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "175.05423": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.062": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06982": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.0775": "Theoretical m/z 178.077698, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=CC=CC32, Annotation [C14H10]+, Rule of HR False"}, "num_peaks": "19", "compound_name": "Phenanthrene", "retention_time": null, "retention_index": 1832.9, "precursor_mz": 178.0775, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01508, 137808.0], [75.02295, 278714.0], [76.03075, 608417.0], [87.02295, 304266.0], [88.03076, 497050.0], [89.03857, 441168.0], [98.01511, 150478.0], [150.04633, 868927.0], [151.05415, 546351.0], [152.0619, 2275502.0], [153.06528, 276320.0], [169.06468, 272559.0], [174.04636, 365846.0], [175.05423, 272039.0], [176.062, 3370523.0], [177.06982, 1751846.0], [178.0775, 13724432.0], [179.08078, 2250119.0], [180.08412, 138203.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "MWPLVEDNUUSJAV-UHFFFAOYSA-N", "smiles": "C1=CC2=CC3=C(C=CC=C3)C=C2C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.0151": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02296": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03077": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "87.02297": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03078": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.0386": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "151.05415": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "175.05423": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.06204": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06984": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.07754": "Theoretical m/z 178.077698, Mass diff 0 (0.89 ppm), SMILES C=1C=CC=2C=C3C=CC=CC3=CC2C1, Annotation [C14H10]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "Anthracene", "retention_time": null, "retention_index": 1844.4, "precursor_mz": 178.07754, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.0151, 117371.0], [75.02296, 245305.0], [76.03077, 632686.0], [87.02297, 236214.0], [88.03078, 347832.0], [89.0386, 507288.0], [91.05425, 130861.0], [126.04636, 128356.0], [149.04478, 126331.0], [150.04637, 641829.0], [151.05415, 403195.0], [152.06195, 1369833.0], [153.06534, 175290.0], [169.06471, 228827.0], [174.04639, 255716.0], [175.05423, 198784.0], [176.06204, 2563053.0], [177.06984, 1182037.0], [178.07754, 11002398.0], [179.08081, 1778803.0], [180.08418, 132922.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "GVEPBJHOBDJJJI-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"75.02299": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "87.02298": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03079": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02296": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03863": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "176.06194": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.05429": "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7", "201.06982": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "202.07756": "Theoretical m/z 202.077698, Mass diff 0 (0.69 ppm), SMILES C1=CC=C2C(=C1)C3=CC=CC4=CC=CC2=C43, Annotation [C16H10]+, Rule of HR False"}, "num_peaks": "17", "compound_name": "Fluoranthene", "retention_time": null, "retention_index": 2102.7, "precursor_mz": 202.07756, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02299, 112456.0], [87.02298, 183640.0], [88.03079, 367434.0], [99.02296, 124952.0], [100.03078, 376079.0], [101.03863, 381288.0], [150.04642, 86059.0], [174.04634, 246963.0], [176.06194, 141676.0], [198.0464, 244370.0], [199.05429, 285767.0], [200.06207, 1958890.0], [201.06982, 1103710.0], [202.07756, 8104188.0], [203.08084, 1377015.0], [204.08421, 98067.0], [219.08043, 186623.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "BBEAQIROQSPTKN-UHFFFAOYSA-N", "smiles": "C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"87.02299": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.0308": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02298": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03864": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "199.05429": "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7", "201.06982": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "202.07759": "Theoretical m/z 202.077698, Mass diff 0 (0.54 ppm), SMILES C=1C=C2C=CC3=CC=CC=4C=CC(C1)=C2C34, Annotation [C16H10]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Pyrene", "retention_time": null, "retention_index": 2154.5, "precursor_mz": 202.07759, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[87.02299, 147113.0], [88.0308, 305149.0], [99.02298, 137042.0], [100.0308, 508914.0], [101.03864, 472094.0], [101.54032, 82430.0], [150.04637, 80741.0], [174.04631, 212706.0], [198.04643, 262925.0], [199.05429, 295144.0], [200.06209, 1960712.0], [201.06982, 1270466.0], [202.07759, 7974712.0], [203.08086, 1335645.0], [204.0843, 121774.0], [219.08044, 182944.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H14", "inchikey": "XJKSTNDFUHDPQJ-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"88.03077": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "101.03861": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "113.03854": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "115.05423": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "151.05412": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "153.06976": "Theoretical m/z 153.069873, Mass diff 0 (0.74 ppm), SMILES *C=1C=CC(=CC1)C=2C=CC=CC2, Annotation [C12H10-H]+, Rule of HR True", "176.06192": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "189.06972": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "201.06986": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "213.06973": "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9", "215.08548": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "227.08588": "Theoretical m/z 227.086075, Mass diff 0 (0 ppm), Formula C18H11", "230.10886": "Theoretical m/z 230.108994, Mass diff 0 (0.58 ppm), SMILES C=1C=CC(=CC1)C=2C=CC(=CC2)C=3C=CC=CC3, Annotation [C18H14]+, Rule of HR False"}, "num_peaks": "25", "compound_name": "para-Terphenyl", "retention_time": null, "retention_index": 2207.5, "precursor_mz": 230.10886, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[88.03077, 233962.0], [101.03861, 353544.0], [113.03854, 437845.0], [115.05423, 690291.0], [128.062, 293046.0], [151.05412, 266397.0], [152.06195, 961184.0], [153.06976, 409346.0], [176.06192, 232793.0], [189.06972, 408734.0], [200.0619, 342984.0], [201.06986, 238974.0], [202.07758, 1292332.0], [203.08093, 374439.0], [213.06973, 256631.0], [215.08548, 1220866.0], [216.08881, 217320.0], [224.062, 181393.0], [226.07771, 1503774.0], [227.08588, 1198323.0], [228.09344, 2885510.0], [229.10123, 1791323.0], [230.10886, 17890056.0], [231.11214, 3536976.0], [232.11542, 320231.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10S", "inchikey": "YEUHHUCOSQOCIX-UHFFFAOYSA-N", "smiles": "S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "163.05408": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "187.05406": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06969": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "201.06973": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "233.04245": "Theoretical m/z 233.042496, Mass diff -0.001 (0 ppm), Formula C16H9S", "234.04965": "Theoretical m/z 234.049775, Mass diff 0 (0.53 ppm), SMILES S1C=2C=CC=CC2C=3C=CC=4C=CC=CC4C13, Annotation [C16H10S]+, Rule of HR False"}, "num_peaks": "23", "compound_name": "Benzo[b]naphtho[2,1-d]thiophene", "retention_time": null, "retention_index": 2419.3, "precursor_mz": 234.04965, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[91.05425, 49130.0], [93.52686, 61653.0], [94.53469, 76638.0], [104.01679, 126871.0], [116.01675, 112547.0], [117.02459, 99108.0], [162.04623, 54491.0], [163.05408, 136418.0], [164.06198, 56321.0], [187.05406, 273349.0], [188.06189, 200750.0], [189.06969, 453336.0], [190.07306, 77884.0], [200.06189, 135620.0], [201.06973, 74692.0], [202.07758, 425058.0], [203.08086, 72058.0], [226.07762, 63460.0], [232.03409, 769638.0], [233.04245, 382457.0], [234.04965, 4404102.0], [235.05304, 725574.0], [236.04547, 251450.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12", "inchikey": "HAPOJKSPCGLOOD-UHFFFAOYSA-N", "smiles": "C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"163.05414": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "187.05412": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06975": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "211.05426": "Theoretical m/z 211.054775, Mass diff 0 (0 ppm), Formula C17H7", "213.0699": "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9", "215.0855": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "216.09326": "Theoretical m/z 216.093354, Mass diff 0 (0.44 ppm), SMILES C=1C=CC=2C=C3C(=CC2C1)C=4C=CC=CC4C3, Annotation [C17H12]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "2,3-Benzofluorene", "retention_time": null, "retention_index": 2257.5, "precursor_mz": 216.09326, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[93.52689, 122035.0], [94.53471, 241743.0], [95.03638, 42130.0], [105.52688, 47526.0], [106.53471, 171653.0], [107.03639, 60004.0], [107.5425, 180288.0], [108.03385, 97471.0], [163.05414, 68194.0], [187.05412, 167183.0], [188.06201, 86262.0], [189.06975, 239421.0], [190.07321, 37778.0], [211.05426, 117044.0], [212.06215, 60813.0], [213.0699, 808499.0], [214.07317, 202222.0], [215.0855, 3634570.0], [216.09326, 2535030.0], [217.09671, 444170.0], [218.09999, 37976.0]]}], "queries": [{"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "YNPNZTXNASCQKK-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02295": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03075": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "87.02295": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03076": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "151.05415": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "175.05423": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.062": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06982": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.0775": "Theoretical m/z 178.077698, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=CC=CC32, Annotation [C14H10]+, Rule of HR False"}, "num_peaks": "19", "compound_name": "Phenanthrene", "retention_time": null, "retention_index": 1832.9, "precursor_mz": 178.0775, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01508, 137808.0], [75.02295, 278714.0], [76.03075, 608417.0], [87.02295, 304266.0], [88.03076, 497050.0], [89.03857, 441168.0], [98.01511, 150478.0], [150.04633, 868927.0], [151.05415, 546351.0], [152.0619, 2275502.0], [153.06528, 276320.0], [169.06468, 272559.0], [174.04636, 365846.0], [175.05423, 272039.0], [176.062, 3370523.0], [177.06982, 1751846.0], [178.0775, 13724432.0], [179.08078, 2250119.0], [180.08412, 138203.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "MWPLVEDNUUSJAV-UHFFFAOYSA-N", "smiles": "C1=CC2=CC3=C(C=CC=C3)C=C2C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.0151": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02296": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03077": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "87.02297": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03078": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.0386": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "151.05415": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "175.05423": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.06204": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06984": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.07754": "Theoretical m/z 178.077698, Mass diff 0 (0.89 ppm), SMILES C=1C=CC=2C=C3C=CC=CC3=CC2C1, Annotation [C14H10]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "Anthracene", "retention_time": null, "retention_index": 1844.4, "precursor_mz": 178.07754, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.0151, 117371.0], [75.02296, 245305.0], [76.03077, 632686.0], [87.02297, 236214.0], [88.03078, 347832.0], [89.0386, 507288.0], [91.05425, 130861.0], [126.04636, 128356.0], [149.04478, 126331.0], [150.04637, 641829.0], [151.05415, 403195.0], [152.06195, 1369833.0], [153.06534, 175290.0], [169.06471, 228827.0], [174.04639, 255716.0], [175.05423, 198784.0], [176.06204, 2563053.0], [177.06984, 1182037.0], [178.07754, 11002398.0], [179.08081, 1778803.0], [180.08418, 132922.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "GVEPBJHOBDJJJI-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"75.02299": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "87.02298": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03079": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02296": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03863": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "176.06194": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.05429": "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7", "201.06982": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "202.07756": "Theoretical m/z 202.077698, Mass diff 0 (0.69 ppm), SMILES C1=CC=C2C(=C1)C3=CC=CC4=CC=CC2=C43, Annotation [C16H10]+, Rule of HR False"}, "num_peaks": "17", "compound_name": "Fluoranthene", "retention_time": null, "retention_index": 2102.7, "precursor_mz": 202.07756, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02299, 112456.0], [87.02298, 183640.0], [88.03079, 367434.0], [99.02296, 124952.0], [100.03078, 376079.0], [101.03863, 381288.0], [150.04642, 86059.0], [174.04634, 246963.0], [176.06194, 141676.0], [198.0464, 244370.0], [199.05429, 285767.0], [200.06207, 1958890.0], [201.06982, 1103710.0], [202.07756, 8104188.0], [203.08084, 1377015.0], [204.08421, 98067.0], [219.08043, 186623.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "BBEAQIROQSPTKN-UHFFFAOYSA-N", "smiles": "C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"87.02299": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.0308": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02298": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03864": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "199.05429": "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7", "201.06982": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "202.07759": "Theoretical m/z 202.077698, Mass diff 0 (0.54 ppm), SMILES C=1C=C2C=CC3=CC=CC=4C=CC(C1)=C2C34, Annotation [C16H10]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Pyrene", "retention_time": null, "retention_index": 2154.5, "precursor_mz": 202.07759, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[87.02299, 147113.0], [88.0308, 305149.0], [99.02298, 137042.0], [100.0308, 508914.0], [101.03864, 472094.0], [101.54032, 82430.0], [150.04637, 80741.0], [174.04631, 212706.0], [198.04643, 262925.0], [199.05429, 295144.0], [200.06209, 1960712.0], [201.06982, 1270466.0], [202.07759, 7974712.0], [203.08086, 1335645.0], [204.0843, 121774.0], [219.08044, 182944.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H14", "inchikey": "XJKSTNDFUHDPQJ-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"88.03077": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "101.03861": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "113.03854": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "115.05423": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "151.05412": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "153.06976": "Theoretical m/z 153.069873, Mass diff 0 (0.74 ppm), SMILES *C=1C=CC(=CC1)C=2C=CC=CC2, Annotation [C12H10-H]+, Rule of HR True", "176.06192": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "189.06972": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "201.06986": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "213.06973": "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9", "215.08548": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "227.08588": "Theoretical m/z 227.086075, Mass diff 0 (0 ppm), Formula C18H11", "230.10886": "Theoretical m/z 230.108994, Mass diff 0 (0.58 ppm), SMILES C=1C=CC(=CC1)C=2C=CC(=CC2)C=3C=CC=CC3, Annotation [C18H14]+, Rule of HR False"}, "num_peaks": "25", "compound_name": "para-Terphenyl", "retention_time": null, "retention_index": 2207.5, "precursor_mz": 230.10886, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[88.03077, 233962.0], [101.03861, 353544.0], [113.03854, 437845.0], [115.05423, 690291.0], [128.062, 293046.0], [151.05412, 266397.0], [152.06195, 961184.0], [153.06976, 409346.0], [176.06192, 232793.0], [189.06972, 408734.0], [200.0619, 342984.0], [201.06986, 238974.0], [202.07758, 1292332.0], [203.08093, 374439.0], [213.06973, 256631.0], [215.08548, 1220866.0], [216.08881, 217320.0], [224.062, 181393.0], [226.07771, 1503774.0], [227.08588, 1198323.0], [228.09344, 2885510.0], [229.10123, 1791323.0], [230.10886, 17890056.0], [231.11214, 3536976.0], [232.11542, 320231.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10S", "inchikey": "YEUHHUCOSQOCIX-UHFFFAOYSA-N", "smiles": "S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "163.05408": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "187.05406": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06969": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "201.06973": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "233.04245": "Theoretical m/z 233.042496, Mass diff -0.001 (0 ppm), Formula C16H9S", "234.04965": "Theoretical m/z 234.049775, Mass diff 0 (0.53 ppm), SMILES S1C=2C=CC=CC2C=3C=CC=4C=CC=CC4C13, Annotation [C16H10S]+, Rule of HR False"}, "num_peaks": "23", "compound_name": "Benzo[b]naphtho[2,1-d]thiophene", "retention_time": null, "retention_index": 2419.3, "precursor_mz": 234.04965, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[91.05425, 49130.0], [93.52686, 61653.0], [94.53469, 76638.0], [104.01679, 126871.0], [116.01675, 112547.0], [117.02459, 99108.0], [162.04623, 54491.0], [163.05408, 136418.0], [164.06198, 56321.0], [187.05406, 273349.0], [188.06189, 200750.0], [189.06969, 453336.0], [190.07306, 77884.0], [200.06189, 135620.0], [201.06973, 74692.0], [202.07758, 425058.0], [203.08086, 72058.0], [226.07762, 63460.0], [232.03409, 769638.0], [233.04245, 382457.0], [234.04965, 4404102.0], [235.05304, 725574.0], [236.04547, 251450.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12", "inchikey": "HAPOJKSPCGLOOD-UHFFFAOYSA-N", "smiles": "C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"163.05414": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "187.05412": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06975": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "211.05426": "Theoretical m/z 211.054775, Mass diff 0 (0 ppm), Formula C17H7", "213.0699": "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9", "215.0855": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "216.09326": "Theoretical m/z 216.093354, Mass diff 0 (0.44 ppm), SMILES C=1C=CC=2C=C3C(=CC2C1)C=4C=CC=CC4C3, Annotation [C17H12]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "2,3-Benzofluorene", "retention_time": null, "retention_index": 2257.5, "precursor_mz": 216.09326, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[93.52689, 122035.0], [94.53471, 241743.0], [95.03638, 42130.0], [105.52688, 47526.0], [106.53471, 171653.0], [107.03639, 60004.0], [107.5425, 180288.0], [108.03385, 97471.0], [163.05414, 68194.0], [187.05412, 167183.0], [188.06201, 86262.0], [189.06975, 239421.0], [190.07321, 37778.0], [211.05426, 117044.0], [212.06215, 60813.0], [213.0699, 808499.0], [214.07317, 202222.0], [215.0855, 3634570.0], [216.09326, 2535030.0], [217.09671, 444170.0], [218.09999, 37976.0]]}], "n_row": 7, "n_col": 7, "row": [0, 0, 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6], "col": [0, 1, 0, 1, 2, 3, 2, 3, 4, 3, 4, 6, 5, 4, 6], "data": [[true], [true], [true], [true], [true], [true], [true], [true], [true], [true], [true], [true], [true], [true], [true]], "dtype": [["MetadataMatch_retention_index_difference_60.0_f0", "|b1"]]} \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/metadata_match/smiles.json Tue Jun 27 14:25:01 2023 +0000 @@ -0,0 +1,1 @@ +{"__Scores__": true, "is_symmetric": false, "references": [{"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "YNPNZTXNASCQKK-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02295": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03075": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "87.02295": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03076": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "151.05415": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "175.05423": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.062": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06982": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.0775": "Theoretical m/z 178.077698, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=CC=CC32, Annotation [C14H10]+, Rule of HR False"}, "num_peaks": "19", "compound_name": "Phenanthrene", "retention_time": null, "retention_index": 1832.9, "precursor_mz": 178.0775, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01508, 137808.0], [75.02295, 278714.0], [76.03075, 608417.0], [87.02295, 304266.0], [88.03076, 497050.0], [89.03857, 441168.0], [98.01511, 150478.0], [150.04633, 868927.0], [151.05415, 546351.0], [152.0619, 2275502.0], [153.06528, 276320.0], [169.06468, 272559.0], [174.04636, 365846.0], [175.05423, 272039.0], [176.062, 3370523.0], [177.06982, 1751846.0], [178.0775, 13724432.0], [179.08078, 2250119.0], [180.08412, 138203.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "MWPLVEDNUUSJAV-UHFFFAOYSA-N", "smiles": "C1=CC2=CC3=C(C=CC=C3)C=C2C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.0151": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02296": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03077": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "87.02297": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03078": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.0386": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "151.05415": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "175.05423": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.06204": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06984": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.07754": "Theoretical m/z 178.077698, Mass diff 0 (0.89 ppm), SMILES C=1C=CC=2C=C3C=CC=CC3=CC2C1, Annotation [C14H10]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "Anthracene", "retention_time": null, "retention_index": 1844.4, "precursor_mz": 178.07754, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.0151, 117371.0], [75.02296, 245305.0], [76.03077, 632686.0], [87.02297, 236214.0], [88.03078, 347832.0], [89.0386, 507288.0], [91.05425, 130861.0], [126.04636, 128356.0], [149.04478, 126331.0], [150.04637, 641829.0], [151.05415, 403195.0], [152.06195, 1369833.0], [153.06534, 175290.0], [169.06471, 228827.0], [174.04639, 255716.0], [175.05423, 198784.0], [176.06204, 2563053.0], [177.06984, 1182037.0], [178.07754, 11002398.0], [179.08081, 1778803.0], [180.08418, 132922.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "GVEPBJHOBDJJJI-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"75.02299": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "87.02298": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03079": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02296": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03863": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "176.06194": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.05429": "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7", "201.06982": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "202.07756": "Theoretical m/z 202.077698, Mass diff 0 (0.69 ppm), SMILES C1=CC=C2C(=C1)C3=CC=CC4=CC=CC2=C43, Annotation [C16H10]+, Rule of HR False"}, "num_peaks": "17", "compound_name": "Fluoranthene", "retention_time": null, "retention_index": 2102.7, "precursor_mz": 202.07756, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02299, 112456.0], [87.02298, 183640.0], [88.03079, 367434.0], [99.02296, 124952.0], [100.03078, 376079.0], [101.03863, 381288.0], [150.04642, 86059.0], [174.04634, 246963.0], [176.06194, 141676.0], [198.0464, 244370.0], [199.05429, 285767.0], [200.06207, 1958890.0], [201.06982, 1103710.0], [202.07756, 8104188.0], [203.08084, 1377015.0], [204.08421, 98067.0], [219.08043, 186623.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "BBEAQIROQSPTKN-UHFFFAOYSA-N", "smiles": "C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"87.02299": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.0308": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02298": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03864": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "199.05429": "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7", "201.06982": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "202.07759": "Theoretical m/z 202.077698, Mass diff 0 (0.54 ppm), SMILES C=1C=C2C=CC3=CC=CC=4C=CC(C1)=C2C34, Annotation [C16H10]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Pyrene", "retention_time": null, "retention_index": 2154.5, "precursor_mz": 202.07759, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[87.02299, 147113.0], [88.0308, 305149.0], [99.02298, 137042.0], [100.0308, 508914.0], [101.03864, 472094.0], [101.54032, 82430.0], [150.04637, 80741.0], [174.04631, 212706.0], [198.04643, 262925.0], [199.05429, 295144.0], [200.06209, 1960712.0], [201.06982, 1270466.0], [202.07759, 7974712.0], [203.08086, 1335645.0], [204.0843, 121774.0], [219.08044, 182944.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H14", "inchikey": "XJKSTNDFUHDPQJ-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"88.03077": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "101.03861": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "113.03854": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "115.05423": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "151.05412": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "153.06976": "Theoretical m/z 153.069873, Mass diff 0 (0.74 ppm), SMILES *C=1C=CC(=CC1)C=2C=CC=CC2, Annotation [C12H10-H]+, Rule of HR True", "176.06192": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "189.06972": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "201.06986": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "213.06973": "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9", "215.08548": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "227.08588": "Theoretical m/z 227.086075, Mass diff 0 (0 ppm), Formula C18H11", "230.10886": "Theoretical m/z 230.108994, Mass diff 0 (0.58 ppm), SMILES C=1C=CC(=CC1)C=2C=CC(=CC2)C=3C=CC=CC3, Annotation [C18H14]+, Rule of HR False"}, "num_peaks": "25", "compound_name": "para-Terphenyl", "retention_time": null, "retention_index": 2207.5, "precursor_mz": 230.10886, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[88.03077, 233962.0], [101.03861, 353544.0], [113.03854, 437845.0], [115.05423, 690291.0], [128.062, 293046.0], [151.05412, 266397.0], [152.06195, 961184.0], [153.06976, 409346.0], [176.06192, 232793.0], [189.06972, 408734.0], [200.0619, 342984.0], [201.06986, 238974.0], [202.07758, 1292332.0], [203.08093, 374439.0], [213.06973, 256631.0], [215.08548, 1220866.0], [216.08881, 217320.0], [224.062, 181393.0], [226.07771, 1503774.0], [227.08588, 1198323.0], [228.09344, 2885510.0], [229.10123, 1791323.0], [230.10886, 17890056.0], [231.11214, 3536976.0], [232.11542, 320231.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10S", "inchikey": "YEUHHUCOSQOCIX-UHFFFAOYSA-N", "smiles": "S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "163.05408": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "187.05406": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06969": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "201.06973": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "233.04245": "Theoretical m/z 233.042496, Mass diff -0.001 (0 ppm), Formula C16H9S", "234.04965": "Theoretical m/z 234.049775, Mass diff 0 (0.53 ppm), SMILES S1C=2C=CC=CC2C=3C=CC=4C=CC=CC4C13, Annotation [C16H10S]+, Rule of HR False"}, "num_peaks": "23", "compound_name": "Benzo[b]naphtho[2,1-d]thiophene", "retention_time": null, "retention_index": 2419.3, "precursor_mz": 234.04965, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[91.05425, 49130.0], [93.52686, 61653.0], [94.53469, 76638.0], [104.01679, 126871.0], [116.01675, 112547.0], [117.02459, 99108.0], [162.04623, 54491.0], [163.05408, 136418.0], [164.06198, 56321.0], [187.05406, 273349.0], [188.06189, 200750.0], [189.06969, 453336.0], [190.07306, 77884.0], [200.06189, 135620.0], [201.06973, 74692.0], [202.07758, 425058.0], [203.08086, 72058.0], [226.07762, 63460.0], [232.03409, 769638.0], [233.04245, 382457.0], [234.04965, 4404102.0], [235.05304, 725574.0], [236.04547, 251450.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12", "inchikey": "HAPOJKSPCGLOOD-UHFFFAOYSA-N", "smiles": "C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"163.05414": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "187.05412": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06975": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "211.05426": "Theoretical m/z 211.054775, Mass diff 0 (0 ppm), Formula C17H7", "213.0699": "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9", "215.0855": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "216.09326": "Theoretical m/z 216.093354, Mass diff 0 (0.44 ppm), SMILES C=1C=CC=2C=C3C(=CC2C1)C=4C=CC=CC4C3, Annotation [C17H12]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "2,3-Benzofluorene", "retention_time": null, "retention_index": 2257.5, "precursor_mz": 216.09326, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[93.52689, 122035.0], [94.53471, 241743.0], [95.03638, 42130.0], [105.52688, 47526.0], [106.53471, 171653.0], [107.03639, 60004.0], [107.5425, 180288.0], [108.03385, 97471.0], [163.05414, 68194.0], [187.05412, 167183.0], [188.06201, 86262.0], [189.06975, 239421.0], [190.07321, 37778.0], [211.05426, 117044.0], [212.06215, 60813.0], [213.0699, 808499.0], [214.07317, 202222.0], [215.0855, 3634570.0], [216.09326, 2535030.0], [217.09671, 444170.0], [218.09999, 37976.0]]}], "queries": [{"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "YNPNZTXNASCQKK-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02295": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03075": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "87.02295": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03076": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "151.05415": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "175.05423": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.062": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06982": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.0775": "Theoretical m/z 178.077698, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=CC=CC32, Annotation [C14H10]+, Rule of HR False"}, "num_peaks": "19", "compound_name": "Phenanthrene", "retention_time": null, "retention_index": 1832.9, "precursor_mz": 178.0775, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01508, 137808.0], [75.02295, 278714.0], [76.03075, 608417.0], [87.02295, 304266.0], [88.03076, 497050.0], [89.03857, 441168.0], [98.01511, 150478.0], [150.04633, 868927.0], [151.05415, 546351.0], [152.0619, 2275502.0], [153.06528, 276320.0], [169.06468, 272559.0], [174.04636, 365846.0], [175.05423, 272039.0], [176.062, 3370523.0], [177.06982, 1751846.0], [178.0775, 13724432.0], [179.08078, 2250119.0], [180.08412, 138203.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "MWPLVEDNUUSJAV-UHFFFAOYSA-N", "smiles": "C1=CC2=CC3=C(C=CC=C3)C=C2C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.0151": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02296": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03077": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "87.02297": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03078": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.0386": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "151.05415": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "175.05423": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.06204": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06984": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.07754": "Theoretical m/z 178.077698, Mass diff 0 (0.89 ppm), SMILES C=1C=CC=2C=C3C=CC=CC3=CC2C1, Annotation [C14H10]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "Anthracene", "retention_time": null, "retention_index": 1844.4, "precursor_mz": 178.07754, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.0151, 117371.0], [75.02296, 245305.0], [76.03077, 632686.0], [87.02297, 236214.0], [88.03078, 347832.0], [89.0386, 507288.0], [91.05425, 130861.0], [126.04636, 128356.0], [149.04478, 126331.0], [150.04637, 641829.0], [151.05415, 403195.0], [152.06195, 1369833.0], [153.06534, 175290.0], [169.06471, 228827.0], [174.04639, 255716.0], [175.05423, 198784.0], [176.06204, 2563053.0], [177.06984, 1182037.0], [178.07754, 11002398.0], [179.08081, 1778803.0], [180.08418, 132922.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "GVEPBJHOBDJJJI-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"75.02299": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "87.02298": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03079": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02296": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03863": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "176.06194": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.05429": "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7", "201.06982": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "202.07756": "Theoretical m/z 202.077698, Mass diff 0 (0.69 ppm), SMILES C1=CC=C2C(=C1)C3=CC=CC4=CC=CC2=C43, Annotation [C16H10]+, Rule of HR False"}, "num_peaks": "17", "compound_name": "Fluoranthene", "retention_time": null, "retention_index": 2102.7, "precursor_mz": 202.07756, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02299, 112456.0], [87.02298, 183640.0], [88.03079, 367434.0], [99.02296, 124952.0], [100.03078, 376079.0], [101.03863, 381288.0], [150.04642, 86059.0], [174.04634, 246963.0], [176.06194, 141676.0], [198.0464, 244370.0], [199.05429, 285767.0], [200.06207, 1958890.0], [201.06982, 1103710.0], [202.07756, 8104188.0], [203.08084, 1377015.0], [204.08421, 98067.0], [219.08043, 186623.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "BBEAQIROQSPTKN-UHFFFAOYSA-N", "smiles": "C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"87.02299": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.0308": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02298": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03864": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "199.05429": "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7", "201.06982": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "202.07759": "Theoretical m/z 202.077698, Mass diff 0 (0.54 ppm), SMILES C=1C=C2C=CC3=CC=CC=4C=CC(C1)=C2C34, Annotation [C16H10]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Pyrene", "retention_time": null, "retention_index": 2154.5, "precursor_mz": 202.07759, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[87.02299, 147113.0], [88.0308, 305149.0], [99.02298, 137042.0], [100.0308, 508914.0], [101.03864, 472094.0], [101.54032, 82430.0], [150.04637, 80741.0], [174.04631, 212706.0], [198.04643, 262925.0], [199.05429, 295144.0], [200.06209, 1960712.0], [201.06982, 1270466.0], [202.07759, 7974712.0], [203.08086, 1335645.0], [204.0843, 121774.0], [219.08044, 182944.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H14", "inchikey": "XJKSTNDFUHDPQJ-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"88.03077": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "101.03861": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "113.03854": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "115.05423": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "151.05412": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "153.06976": "Theoretical m/z 153.069873, Mass diff 0 (0.74 ppm), SMILES *C=1C=CC(=CC1)C=2C=CC=CC2, Annotation [C12H10-H]+, Rule of HR True", "176.06192": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "189.06972": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "201.06986": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "213.06973": "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9", "215.08548": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "227.08588": "Theoretical m/z 227.086075, Mass diff 0 (0 ppm), Formula C18H11", "230.10886": "Theoretical m/z 230.108994, Mass diff 0 (0.58 ppm), SMILES C=1C=CC(=CC1)C=2C=CC(=CC2)C=3C=CC=CC3, Annotation [C18H14]+, Rule of HR False"}, "num_peaks": "25", "compound_name": "para-Terphenyl", "retention_time": null, "retention_index": 2207.5, "precursor_mz": 230.10886, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[88.03077, 233962.0], [101.03861, 353544.0], [113.03854, 437845.0], [115.05423, 690291.0], [128.062, 293046.0], [151.05412, 266397.0], [152.06195, 961184.0], [153.06976, 409346.0], [176.06192, 232793.0], [189.06972, 408734.0], [200.0619, 342984.0], [201.06986, 238974.0], [202.07758, 1292332.0], [203.08093, 374439.0], [213.06973, 256631.0], [215.08548, 1220866.0], [216.08881, 217320.0], [224.062, 181393.0], [226.07771, 1503774.0], [227.08588, 1198323.0], [228.09344, 2885510.0], [229.10123, 1791323.0], [230.10886, 17890056.0], [231.11214, 3536976.0], [232.11542, 320231.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10S", "inchikey": "YEUHHUCOSQOCIX-UHFFFAOYSA-N", "smiles": "S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "163.05408": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "187.05406": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06969": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "201.06973": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "233.04245": "Theoretical m/z 233.042496, Mass diff -0.001 (0 ppm), Formula C16H9S", "234.04965": "Theoretical m/z 234.049775, Mass diff 0 (0.53 ppm), SMILES S1C=2C=CC=CC2C=3C=CC=4C=CC=CC4C13, Annotation [C16H10S]+, Rule of HR False"}, "num_peaks": "23", "compound_name": "Benzo[b]naphtho[2,1-d]thiophene", "retention_time": null, "retention_index": 2419.3, "precursor_mz": 234.04965, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[91.05425, 49130.0], [93.52686, 61653.0], [94.53469, 76638.0], [104.01679, 126871.0], [116.01675, 112547.0], [117.02459, 99108.0], [162.04623, 54491.0], [163.05408, 136418.0], [164.06198, 56321.0], [187.05406, 273349.0], [188.06189, 200750.0], [189.06969, 453336.0], [190.07306, 77884.0], [200.06189, 135620.0], [201.06973, 74692.0], [202.07758, 425058.0], [203.08086, 72058.0], [226.07762, 63460.0], [232.03409, 769638.0], [233.04245, 382457.0], [234.04965, 4404102.0], [235.05304, 725574.0], [236.04547, 251450.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12", "inchikey": "HAPOJKSPCGLOOD-UHFFFAOYSA-N", "smiles": "C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"163.05414": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "187.05412": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06975": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "211.05426": "Theoretical m/z 211.054775, Mass diff 0 (0 ppm), Formula C17H7", "213.0699": "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9", "215.0855": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "216.09326": "Theoretical m/z 216.093354, Mass diff 0 (0.44 ppm), SMILES C=1C=CC=2C=C3C(=CC2C1)C=4C=CC=CC4C3, Annotation [C17H12]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "2,3-Benzofluorene", "retention_time": null, "retention_index": 2257.5, "precursor_mz": 216.09326, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[93.52689, 122035.0], [94.53471, 241743.0], [95.03638, 42130.0], [105.52688, 47526.0], [106.53471, 171653.0], [107.03639, 60004.0], [107.5425, 180288.0], [108.03385, 97471.0], [163.05414, 68194.0], [187.05412, 167183.0], [188.06201, 86262.0], [189.06975, 239421.0], [190.07321, 37778.0], [211.05426, 117044.0], [212.06215, 60813.0], [213.0699, 808499.0], [214.07317, 202222.0], [215.0855, 3634570.0], [216.09326, 2535030.0], [217.09671, 444170.0], [218.09999, 37976.0]]}], "n_row": 7, "n_col": 7, "row": [0, 1, 2, 3, 4, 5, 6], "col": [0, 1, 2, 3, 4, 5, 6], "data": [[true], [true], [true], [true], [true], [true], [true]], "dtype": [["MetadataMatch_smiles_equal_match", "|b1"]]} \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/scores.json Tue Jun 27 14:25:01 2023 +0000 @@ -0,0 +1,24885 @@ +{ + "__Scores__": true, + "is_symmetric": true, + "references": [ + { + "ionmode": "negative", + "spectrumtype": "Centroid", + "num_peaks": "45", + "compound_name": "C019", + "retention_time": 688.11, + "retention_index": 4135.446429, + "peaks_json": [ + [ + 70.261357375322, + 1769331.0 + ], + [ + 82.0777101637279, + 1721684.0 + ], + [ + 92.0256956423549, + 1063403.0 + ], + [ + 104.057597689888, + 2564581.0 + ], + [ + 106.07773010104, + 1697865.0 + ], + [ + 118.073139793174, + 3070732.0 + ], + [ + 135.080430341161, + 1465718.0 + ], + [ + 144.946939559008, + 1208427.0 + ], + [ + 145.046705119092, + 2856482.0 + ], + [ + 164.985419247789, + 16217649.0 + ], + [ + 179.033979756352, + 10865004.0 + ], + [ + 180.980322946522, + 4830502.0 + ], + [ + 191.070496682473, + 3188459.0 + ], + [ + 192.078428243192, + 3993484.0 + ], + [ + 194.04893073403, + 5942766.0 + ], + [ + 195.046783458568, + 4544081.0 + ], + [ + 211.026857856803, + 2083491.0 + ], + [ + 213.039588698474, + 3950087.0 + ], + [ + 213.998834302427, + 1664182.0 + ], + [ + 248.988380501455, + 23053112.0 + ], + [ + 251.037178293, + 10860752.0 + ], + [ + 265.054817014529, + 3722747.0 + ], + [ + 265.089588392487, + 3283162.0 + ], + [ + 283.099929585291, + 13668779.0 + ], + [ + 313.053040045895, + 8388200.0 + ], + [ + 329.031653006854, + 6682061.0 + ], + [ + 341.157248840923, + 18181095.0 + ], + [ + 385.022947628725, + 6484159.0 + ], + [ + 399.075287615392, + 4270821.0 + ], + [ + 401.053681557414, + 30562249.0 + ], + [ + 401.124275228471, + 4559258.0 + ], + [ + 403.051400482668, + 5874830.0 + ], + [ + 415.106669687654, + 54985895.0 + ], + [ + 416.107049345269, + 18386437.0 + ], + [ + 417.104122333661, + 8837789.0 + ], + [ + 476.073864807294, + 4515967.0 + ], + [ + 489.124198650628, + 43332063.0 + ], + [ + 535.10922525834, + 9870959.0 + ], + [ + 536.110887614382, + 4207959.0 + ], + [ + 550.163296442538, + 12203065.0 + ], + [ + 551.161445828019, + 6205283.0 + ], + [ + 564.146181690587, + 6031009.0 + ], + [ + 609.130287444605, + 3608658.0 + ], + [ + 623.183150220198, + 13681871.0 + ], + [ + 638.166995588673, + 2404616.0 + ] + ] + }, + { + "ionmode": "negative", + "spectrumtype": "Centroid", + "num_peaks": "102", + "compound_name": "C008", + "retention_time": 383.25, + "retention_index": 2436.111111, + "peaks_json": [ + [ + 78.7781680742475, + 2556976.0 + ], + [ + 82.0287864194648, + 8611959.0 + ], + [ + 85.0104542195255, + 4745054.0 + ], + [ + 92.0495708428228, + 5241931.0 + ], + [ + 95.0491933558967, + 2316015.0 + ], + [ + 96.0078464060989, + 4720367.0 + ], + [ + 99.0260585452107, + 42333146.0 + ], + [ + 100.025652771381, + 2210104.0 + ], + [ + 100.029460129111, + 1981052.0 + ], + [ + 101.005418898448, + 6144105.0 + ], + [ + 101.02272083003, + 3343084.0 + ], + [ + 106.894747495922, + 3789804.0 + ], + [ + 108.892716700199, + 4700928.0 + ], + [ + 108.910416566696, + 4697413.0 + ], + [ + 110.908317235236, + 3641673.0 + ], + [ + 111.026121150586, + 7898189.0 + ], + [ + 113.034483087363, + 1496932.0 + ], + [ + 116.02876233702, + 10183471.0 + ], + [ + 119.015881013881, + 1977959.0 + ], + [ + 120.04434550515, + 4465533.0 + ], + [ + 125.034561908395, + 2616569.0 + ], + [ + 125.041780188163, + 5642602.0 + ], + [ + 126.036944910833, + 5772477.0 + ], + [ + 128.076372883456, + 5931740.0 + ], + [ + 136.941645253989, + 15500747.0 + ], + [ + 138.000329453771, + 4425123.0 + ], + [ + 138.939672935419, + 14601520.0 + ], + [ + 140.065140977456, + 18496952.0 + ], + [ + 142.044407303719, + 9098154.0 + ], + [ + 144.053483905356, + 7606120.0 + ], + [ + 145.067857890803, + 7879741.0 + ], + [ + 148.039287263976, + 7328850.0 + ], + [ + 153.036553916572, + 14858551.0 + ], + [ + 153.047854996355, + 18125030.0 + ], + [ + 156.059954180827, + 5934059.0 + ], + [ + 159.065697727649, + 7272776.0 + ], + [ + 167.06348032557, + 99885797.0 + ], + [ + 168.047501694808, + 12449580.0 + ], + [ + 168.068381413815, + 19985484.0 + ], + [ + 169.042872715042, + 111801595.0 + ], + [ + 170.045964437299, + 9501453.0 + ], + [ + 170.069851541155, + 17765150.0 + ], + [ + 171.039411915043, + 2980892.0 + ], + [ + 171.04718236227, + 9542984.0 + ], + [ + 177.039637442155, + 5983921.0 + ], + [ + 181.042632909891, + 3502669.0 + ], + [ + 183.058412555312, + 14609802.0 + ], + [ + 184.090614336983, + 12693765.0 + ], + [ + 185.073952424469, + 56878550.0 + ], + [ + 187.05314814224, + 24897096.0 + ], + [ + 187.070922888834, + 7169841.0 + ], + [ + 196.065548645302, + 32801154.0 + ], + [ + 201.076259513554, + 6881178.0 + ], + [ + 202.082996186392, + 9963473.0 + ], + [ + 203.091832141757, + 11700196.0 + ], + [ + 209.037561708176, + 19568054.0 + ], + [ + 215.091944217113, + 45540404.0 + ], + [ + 222.057912826487, + 2321839.0 + ], + [ + 224.061333736415, + 316557240.0 + ], + [ + 225.065854975194, + 19218426.0 + ], + [ + 226.057739905584, + 15581615.0 + ], + [ + 236.073581688389, + 2890476.0 + ], + [ + 241.084284214072, + 266918712.0 + ], + [ + 242.082852727802, + 22182180.0 + ], + [ + 242.113808861118, + 31247515.0 + ], + [ + 243.086918863664, + 418906552.0 + ], + [ + 244.087879713351, + 32875754.0 + ], + [ + 245.083884694317, + 34083070.0 + ], + [ + 245.102418520421, + 496282494.0 + ], + [ + 246.086942052118, + 3927488.0 + ], + [ + 246.104381502147, + 46108369.0 + ], + [ + 247.099256838605, + 36816530.0 + ], + [ + 255.098049725945, + 44949432.0 + ], + [ + 256.106489502489, + 8942901.0 + ], + [ + 257.113614660022, + 348115589.0 + ], + [ + 258.111154671539, + 225329343.0 + ], + [ + 260.106019952582, + 13589581.0 + ], + [ + 271.092946448454, + 7106328.0 + ], + [ + 283.092863658205, + 12296168.0 + ], + [ + 286.116540700788, + 28928426.0 + ], + [ + 299.123756429973, + 23938922.0 + ], + [ + 311.123743598071, + 31911930.0 + ], + [ + 313.103545925114, + 15964826.0 + ], + [ + 314.112019059855, + 17126844.0 + ], + [ + 315.119168534318, + 139091990.0 + ], + [ + 316.121760954668, + 27755274.0 + ], + [ + 317.115671168554, + 8395068.0 + ], + [ + 323.124134194834, + 9863681.0 + ], + [ + 329.153271349021, + 8326999.0 + ], + [ + 337.102993453864, + 8384083.0 + ], + [ + 339.1186928632, + 11546547.0 + ], + [ + 348.159939085995, + 19818089.0 + ], + [ + 356.134585694723, + 9393398.0 + ], + [ + 357.165585898507, + 25573691.0 + ], + [ + 371.163524965519, + 21473801.0 + ], + [ + 386.150201697644, + 5663547.0 + ], + [ + 427.153325080958, + 3790746.0 + ], + [ + 437.149979973353, + 2944822.0 + ], + [ + 517.203234692442, + 22966974.0 + ], + [ + 518.205129851345, + 10282418.0 + ], + [ + 519.202327050065, + 5767781.0 + ], + [ + 535.215134330149, + 3167063.0 + ] + ] + }, + { + "ionmode": "negative", + "spectrumtype": "Centroid", + "num_peaks": "160", + "compound_name": "C001", + "retention_time": 268.99, + "retention_index": 1800.989583, + "peaks_json": [ + [ + 72.0389617714179, + 56416115.0 + ], + [ + 76.0256553376053, + 49220925.0 + ], + [ + 76.0295086554853, + 17884882.0 + ], + [ + 77.0053275563467, + 26589154.0 + ], + [ + 83.0127800769552, + 72764369.0 + ], + [ + 83.031134902227, + 10179311.0 + ], + [ + 86.7773291870617, + 23734479.0 + ], + [ + 87.0624748029292, + 7498889.0 + ], + [ + 93.7759098981009, + 12284319.0 + ], + [ + 97.0468722156908, + 49324192.0 + ], + [ + 99.0260406168298, + 118701269.0 + ], + [ + 103.002983736029, + 18397693.0 + ], + [ + 106.894754414816, + 8004841.0 + ], + [ + 111.007632749245, + 107433124.0 + ], + [ + 117.018501739727, + 52467543.0 + ], + [ + 131.034273710906, + 359133132.0 + ], + [ + 133.013526291087, + 493499083.0 + ], + [ + 133.031172492717, + 17650343.0 + ], + [ + 135.01033343891, + 29110842.0 + ], + [ + 135.029247366931, + 21569969.0 + ], + [ + 135.046364355946, + 10818621.0 + ], + [ + 136.941594609304, + 50570227.0 + ], + [ + 138.939618370595, + 53903907.0 + ], + [ + 139.002532294836, + 49931624.0 + ], + [ + 139.056768289213, + 98175121.0 + ], + [ + 141.036538750422, + 115707572.0 + ], + [ + 141.084158860874, + 74023269.0 + ], + [ + 142.104641843961, + 441884594.0 + ], + [ + 143.015834635052, + 48987316.0 + ], + [ + 143.052340331432, + 420396997.0 + ], + [ + 143.10428859825, + 31762860.0 + ], + [ + 143.107947705172, + 44080773.0 + ], + [ + 145.049469553608, + 40966670.0 + ], + [ + 147.065597668017, + 3426705457.0 + ], + [ + 148.066687703799, + 456715218.0 + ], + [ + 149.044686744287, + 2485055493.0 + ], + [ + 149.051982158561, + 15135407.0 + ], + [ + 149.062214633403, + 244773900.0 + ], + [ + 149.068434618167, + 23246006.0 + ], + [ + 150.04583614918, + 369731636.0 + ], + [ + 150.064532557665, + 20279235.0 + ], + [ + 151.023931616767, + 305971501.0 + ], + [ + 151.041613361558, + 216314524.0 + ], + [ + 152.023573104507, + 39184709.0 + ], + [ + 155.052170983022, + 14728905.0 + ], + [ + 157.031392134453, + 61582084.0 + ], + [ + 157.049811244805, + 28679691.0 + ], + [ + 159.046994608899, + 9542515.0 + ], + [ + 159.112043200462, + 43124161.0 + ], + [ + 163.096936467212, + 259054581.0 + ], + [ + 164.096242459652, + 39496478.0 + ], + [ + 165.093540352647, + 75534890.0 + ], + [ + 167.05522365918, + 82592725.0 + ], + [ + 168.054993436637, + 9530750.0 + ], + [ + 169.031329681702, + 63326558.0 + ], + [ + 171.010634911705, + 74220303.0 + ], + [ + 173.044685418755, + 35853332.0 + ], + [ + 177.039641177724, + 20626924.0 + ], + [ + 183.047097257536, + 4559958550.0 + ], + [ + 183.057249262756, + 17431309.0 + ], + [ + 184.046358120662, + 106511561.0 + ], + [ + 184.050443416, + 414898624.0 + ], + [ + 185.026407772471, + 30996555.0 + ], + [ + 185.043991660752, + 154888217.0 + ], + [ + 185.050867499577, + 29446895.0 + ], + [ + 185.062853536402, + 75038250.0 + ], + [ + 186.047199218887, + 20807119.0 + ], + [ + 191.037148572664, + 28320845.0 + ], + [ + 191.05526102196, + 16327982.0 + ], + [ + 195.094677873356, + 7614346.0 + ], + [ + 197.059793589486, + 8688331.0 + ], + [ + 201.039634295494, + 20060252.0 + ], + [ + 201.057764327742, + 27419375.0 + ], + [ + 211.041705745044, + 1447339674.0 + ], + [ + 212.041045979022, + 25597653.0 + ], + [ + 212.046025666707, + 122581545.0 + ], + [ + 213.021020474351, + 91489413.0 + ], + [ + 213.0391072084, + 57195084.0 + ], + [ + 214.144261002848, + 35457490.0 + ], + [ + 215.05549778228, + 201625005.0 + ], + [ + 215.091952078065, + 46374386.0 + ], + [ + 216.055525333011, + 17909976.0 + ], + [ + 217.03448664281, + 74746711.0 + ], + [ + 217.052170715974, + 20626232.0 + ], + [ + 218.071997852185, + 19993432.0 + ], + [ + 219.067881752754, + 18067688.0 + ], + [ + 222.082854522646, + 135778814.0 + ], + [ + 223.081182745765, + 99300044.0 + ], + [ + 223.08893130958, + 16433468.0 + ], + [ + 229.071095584099, + 18581195.0 + ], + [ + 232.085631037087, + 26441905.0 + ], + [ + 233.083493178908, + 22919204.0 + ], + [ + 237.114642446406, + 27809453.0 + ], + [ + 239.094719461519, + 123875816.0 + ], + [ + 240.093989220693, + 10465340.0 + ], + [ + 241.091358474241, + 15998965.0 + ], + [ + 243.050410724226, + 30433441.0 + ], + [ + 244.094291460025, + 51273034.0 + ], + [ + 245.029458131547, + 23650783.0 + ], + [ + 245.102463054765, + 410722160.0 + ], + [ + 246.103646000958, + 29809430.0 + ], + [ + 254.113905808742, + 22337484.0 + ], + [ + 257.066031671279, + 2765507323.0 + ], + [ + 258.06825165759, + 197732377.0 + ], + [ + 259.045756297035, + 43018820.0 + ], + [ + 259.063114651546, + 129205654.0 + ], + [ + 259.070275285318, + 18682083.0 + ], + [ + 259.081366811747, + 116924177.0 + ], + [ + 259.141876089913, + 14942245.0 + ], + [ + 260.066192507073, + 34929695.0 + ], + [ + 271.082012120742, + 19885715.0 + ], + [ + 271.984081051135, + 9431717.0 + ], + [ + 272.089691979189, + 22169503.0 + ], + [ + 273.079719357873, + 78308182.0 + ], + [ + 273.097313808265, + 16543374969.0 + ], + [ + 273.118950007375, + 92869850.0 + ], + [ + 274.099806030141, + 2287536735.0 + ], + [ + 274.217141933613, + 13039644.0 + ], + [ + 275.076294945676, + 7983986.0 + ], + [ + 275.094216227449, + 981222446.0 + ], + [ + 275.102436109944, + 129418610.0 + ], + [ + 276.099267515345, + 122244937.0 + ], + [ + 277.090215982851, + 33999808.0 + ], + [ + 285.061379459212, + 303738160.0 + ], + [ + 286.062906536822, + 68620774.0 + ], + [ + 287.040073409788, + 51679456.0 + ], + [ + 291.090077299697, + 14024565.0 + ], + [ + 301.092508128805, + 68301704.0 + ], + [ + 303.125948109573, + 351901308.0 + ], + [ + 304.126475755685, + 52106541.0 + ], + [ + 305.105961546843, + 74641578.0 + ], + [ + 305.141578526376, + 704639078.0 + ], + [ + 306.106418430419, + 10669352.0 + ], + [ + 306.142348989784, + 108317196.0 + ], + [ + 307.137660131412, + 71896338.0 + ], + [ + 319.121110115292, + 121722887.0 + ], + [ + 320.121965587385, + 18034460.0 + ], + [ + 331.085397367351, + 45683149.0 + ], + [ + 331.120777785729, + 82200798.0 + ], + [ + 333.100808283225, + 57324043.0 + ], + [ + 334.101214968996, + 15734107.0 + ], + [ + 345.136450879654, + 36564648.0 + ], + [ + 347.116266654718, + 1786077575.0 + ], + [ + 348.117170455813, + 502372522.0 + ], + [ + 349.111470583401, + 192929894.0 + ], + [ + 350.114867228446, + 38403869.0 + ], + [ + 363.147239489188, + 501421400.0 + ], + [ + 364.14867021705, + 132299410.0 + ], + [ + 365.143392649651, + 42979349.0 + ], + [ + 373.13035299357, + 19528621.0 + ], + [ + 375.111094687722, + 568049382.0 + ], + [ + 376.111995370639, + 271597888.0 + ], + [ + 377.106990479324, + 108165315.0 + ], + [ + 378.108779821015, + 22975281.0 + ], + [ + 420.247671297531, + 27440183.0 + ], + [ + 421.171688653814, + 10506179.0 + ], + [ + 437.166396736386, + 13112392.0 + ], + [ + 465.161043379028, + 95478801.0 + ], + [ + 466.161597834963, + 34006381.0 + ], + [ + 467.158862655379, + 15850483.0 + ] + ] + }, + { + "ionmode": "negative", + "spectrumtype": "Centroid", + "num_peaks": "75", + "compound_name": "C010", + "retention_time": 271.76, + "retention_index": 1815.416667, + "peaks_json": [ + [ + 74.0648599976579, + 2331310.0 + ], + [ + 74.0982071329357, + 3142939.0 + ], + [ + 76.0323849976885, + 41159396.0 + ], + [ + 76.0656850092731, + 960931.0 + ], + [ + 77.0318554097471, + 3598305.0 + ], + [ + 77.0356123879505, + 802203.0 + ], + [ + 78.0292364748547, + 1630024.0 + ], + [ + 78.0968370928729, + 805407.0 + ], + [ + 78.126403291789, + 3508136.0 + ], + [ + 88.0656518070162, + 3106235.0 + ], + [ + 89.1201327533686, + 992913.0 + ], + [ + 90.0931616108975, + 1791039.0 + ], + [ + 90.1264570206002, + 4857057.0 + ], + [ + 92.1071978257648, + 1045033.0 + ], + [ + 94.1545338523452, + 1447377.0 + ], + [ + 102.12638819522, + 975325.0 + ], + [ + 104.093832270658, + 1123315.0 + ], + [ + 106.121149318186, + 1509883.0 + ], + [ + 106.154615341325, + 4796750.0 + ], + [ + 107.129167494293, + 13689262.0 + ], + [ + 108.055341626043, + 819902.0 + ], + [ + 108.135284721264, + 2737937.0 + ], + [ + 110.182750747843, + 1218393.0 + ], + [ + 118.154533734757, + 2252994.0 + ], + [ + 120.048795134363, + 3118905.0 + ], + [ + 120.05545372843, + 56476390.0 + ], + [ + 121.054939976441, + 2509121.0 + ], + [ + 121.058853766603, + 2346478.0 + ], + [ + 121.143231934286, + 1530140.0 + ], + [ + 122.05225135748, + 2219120.0 + ], + [ + 122.149384569157, + 5315545.0 + ], + [ + 122.182667284706, + 1784125.0 + ], + [ + 132.054968772294, + 50763489.0 + ], + [ + 134.182677176262, + 1063888.0 + ], + [ + 136.084083848357, + 13966342.0 + ], + [ + 137.059767795561, + 3523393.0 + ], + [ + 137.086878523654, + 1417796.0 + ], + [ + 138.065827841144, + 3737295.0 + ], + [ + 138.177598969977, + 8467784.0 + ], + [ + 148.083736037499, + 5722935.0 + ], + [ + 149.092952214733, + 5539138.0 + ], + [ + 164.111658794654, + 4781676.0 + ], + [ + 165.121264645112, + 1118782.0 + ], + [ + 180.139897761474, + 1839367.0 + ], + [ + 186.261753445419, + 1688923.0 + ], + [ + 195.161718039649, + 597703.0 + ], + [ + 196.16779925966, + 5153378.0 + ], + [ + 212.196331609314, + 1044901.0 + ], + [ + 213.205413147112, + 4823461.0 + ], + [ + 214.178492134033, + 872909.0 + ], + [ + 226.089494356547, + 3428859.0 + ], + [ + 229.234200053831, + 1071342.0 + ], + [ + 244.252742066233, + 899323.0 + ], + [ + 259.274769771321, + 597513.0 + ], + [ + 260.281072617886, + 2767658.0 + ], + [ + 261.290643863973, + 1208492.0 + ], + [ + 268.404490305895, + 1198600.0 + ], + [ + 276.312141526377, + 951628.0 + ], + [ + 277.318313142441, + 3816700.0 + ], + [ + 293.346593882399, + 726925.0 + ], + [ + 309.375250457867, + 899895.0 + ], + [ + 310.381078919844, + 4659988.0 + ], + [ + 311.387345297053, + 24286684.0 + ], + [ + 312.394070075839, + 77119451.0 + ], + [ + 313.396963036504, + 15398452.0 + ], + [ + 314.390552944335, + 3065575.0 + ], + [ + 314.399778898154, + 1276942.0 + ], + [ + 326.410558591205, + 1457581.0 + ], + [ + 327.385217336887, + 700689.0 + ], + [ + 327.416815902898, + 1481974.0 + ], + [ + 328.391885626277, + 2521764.0 + ], + [ + 329.397982197985, + 13276722.0 + ], + [ + 330.403963356557, + 41962736.0 + ], + [ + 331.407288294656, + 8294118.0 + ], + [ + 332.4002214553, + 1539765.0 + ] + ] + }, + { + "ionmode": "negative", + "spectrumtype": "Centroid", + "num_peaks": "79", + "compound_name": "C009", + "retention_time": 224.1, + "retention_index": 1606.578947, + "peaks_json": [ + [ + 70.0651474139309, + 139112424.0 + ], + [ + 71.0684902270135, + 7777594.0 + ], + [ + 74.0420803705567, + 172011602.0 + ], + [ + 76.0389064937465, + 12494321.0 + ], + [ + 80.0494584523359, + 10633142.0 + ], + [ + 83.0311553711466, + 9481154.0 + ], + [ + 83.0365713984882, + 11928816.0 + ], + [ + 84.0444187108419, + 781379004.0 + ], + [ + 85.0475543482753, + 29552029.0 + ], + [ + 92.0526415544073, + 23291723.0 + ], + [ + 96.0263971718118, + 8694130.0 + ], + [ + 97.0760843858935, + 5191823.0 + ], + [ + 98.0420971537648, + 44148659.0 + ], + [ + 110.042094933292, + 17569164.0 + ], + [ + 112.057757845851, + 120425308.0 + ], + [ + 113.060878117354, + 11530464.0 + ], + [ + 113.065475349947, + 29433959.0 + ], + [ + 115.068660545159, + 14885084.0 + ], + [ + 117.096785073614, + 41610153.0 + ], + [ + 128.088974937905, + 3176257102.0 + ], + [ + 129.084336283751, + 31726391.0 + ], + [ + 129.088599822012, + 154452062.0 + ], + [ + 129.092243327164, + 193059260.0 + ], + [ + 130.085882872455, + 105974980.0 + ], + [ + 130.091953806764, + 12436064.0 + ], + [ + 142.104728421893, + 1378680520.0 + ], + [ + 143.099515155453, + 17230789.0 + ], + [ + 143.104305019259, + 69973033.0 + ], + [ + 143.107987575828, + 104807155.0 + ], + [ + 144.101457214594, + 47262430.0 + ], + [ + 144.107604158414, + 87979954.0 + ], + [ + 147.09517119681, + 9341143.0 + ], + [ + 154.068219317632, + 44835481.0 + ], + [ + 157.067782241913, + 61769597.0 + ], + [ + 157.115438273807, + 22409692.0 + ], + [ + 158.063016986513, + 148590120.0 + ], + [ + 162.089012638044, + 38410164.0 + ], + [ + 163.112375602318, + 67297177.0 + ], + [ + 163.116061438833, + 29137485.0 + ], + [ + 166.071517232473, + 2637997.0 + ], + [ + 169.091734615225, + 7240314.0 + ], + [ + 169.115450239152, + 13324067.0 + ], + [ + 176.091971992079, + 11420700.0 + ], + [ + 198.076865393911, + 11317317.0 + ], + [ + 202.107669445246, + 99282092.0 + ], + [ + 216.050840264917, + 25368748.0 + ], + [ + 216.123457137849, + 89587360.0 + ], + [ + 217.125002543748, + 19623810.0 + ], + [ + 227.103101110301, + 34734291.0 + ], + [ + 230.102912184687, + 1431679218.0 + ], + [ + 232.099695135799, + 98655211.0 + ], + [ + 236.131918237478, + 28315772.0 + ], + [ + 240.087635671579, + 8305788.0 + ], + [ + 241.154860899519, + 32994751.0 + ], + [ + 243.134204923439, + 100268651.0 + ], + [ + 244.118620160097, + 81705892.0 + ], + [ + 245.126148690942, + 84188858.0 + ], + [ + 246.118713398318, + 68986602.0 + ], + [ + 246.13394892703, + 10503956854.0 + ], + [ + 247.135560589937, + 1079597157.0 + ], + [ + 248.130785854386, + 761465084.0 + ], + [ + 249.135473253515, + 64125725.0 + ], + [ + 258.157992411573, + 33386236.0 + ], + [ + 259.141670012822, + 42922962.0 + ], + [ + 260.094530835753, + 26697267.0 + ], + [ + 273.121623153072, + 26043763.0 + ], + [ + 274.12860026311, + 102801870.0 + ], + [ + 275.131105637184, + 14079930.0 + ], + [ + 330.136661226378, + 17935324.0 + ], + [ + 332.115055198097, + 33155258.0 + ], + [ + 348.147799838405, + 311563864.0 + ], + [ + 349.148833391025, + 70017143.0 + ], + [ + 349.20868703784, + 42455220.0 + ], + [ + 350.144280194407, + 39912646.0 + ], + [ + 350.2040314465, + 121155420.0 + ], + [ + 363.171374525576, + 196318825.0 + ], + [ + 363.175076842359, + 32440531.0 + ], + [ + 364.172728479024, + 53615436.0 + ], + [ + 365.168566275393, + 17869772.0 + ] + ] + }, + { + "ionmode": "negative", + "spectrumtype": "Centroid", + "num_peaks": "60", + "compound_name": "C011", + "retention_time": 322.28, + "retention_index": 2083.777778, + "peaks_json": [ + [ + 76.283885200383, + 48758943.0 + ], + [ + 76.5338715278987, + 7330057.0 + ], + [ + 81.033530773467, + 24285748.0 + ], + [ + 103.057424266746, + 75855115.0 + ], + [ + 111.026113437095, + 11609338.0 + ], + [ + 125.041734730414, + 4160199.0 + ], + [ + 143.052306505082, + 69840390.0 + ], + [ + 144.053895325187, + 9336526.0 + ], + [ + 153.072839624251, + 4520937.0 + ], + [ + 177.076273317809, + 24683428.0 + ], + [ + 181.067313356117, + 5000321.0 + ], + [ + 189.076124128862, + 137616624.0 + ], + [ + 191.091545005862, + 1271941341.0 + ], + [ + 192.093082227574, + 162051910.0 + ], + [ + 193.088516871839, + 79021596.0 + ], + [ + 203.05526208632, + 7596834.0 + ], + [ + 203.091758399588, + 16094434.0 + ], + [ + 204.099524919261, + 479242795.0 + ], + [ + 205.053116336146, + 17657713.0 + ], + [ + 205.070877855025, + 12997271.0 + ], + [ + 205.098648436094, + 35529589.0 + ], + [ + 206.096652118325, + 38137097.0 + ], + [ + 207.068717751505, + 5872517.0 + ], + [ + 215.091963730439, + 57346579.0 + ], + [ + 217.071268460144, + 101151529.0 + ], + [ + 217.107439740029, + 3008061011.0 + ], + [ + 217.120599219026, + 18976724.0 + ], + [ + 218.071421909215, + 7584138.0 + ], + [ + 218.111157422962, + 135615929.0 + ], + [ + 219.067855798403, + 8668305.0 + ], + [ + 221.084188869749, + 459386964.0 + ], + [ + 222.082806852273, + 62375377.0 + ], + [ + 223.081082300298, + 43091167.0 + ], + [ + 228.099433659776, + 13084548.0 + ], + [ + 239.055166037926, + 12858835.0 + ], + [ + 239.094698448033, + 55801273.0 + ], + [ + 241.091558016218, + 4820209.0 + ], + [ + 255.086475307821, + 14656926.0 + ], + [ + 265.110639707297, + 430889044.0 + ], + [ + 266.110398522331, + 62537248.0 + ], + [ + 267.107664435978, + 35879260.0 + ], + [ + 291.126272427249, + 232033331.0 + ], + [ + 293.122582892229, + 21633679.0 + ], + [ + 303.125958014117, + 19190277.0 + ], + [ + 304.134521280581, + 20404876.0 + ], + [ + 305.141591931944, + 3473641239.0 + ], + [ + 306.142075983677, + 691061412.0 + ], + [ + 307.137742387683, + 338327260.0 + ], + [ + 308.140557563281, + 44039918.0 + ], + [ + 316.133244628652, + 16028985.0 + ], + [ + 317.142174241451, + 23656199.0 + ], + [ + 318.149353523284, + 1793017305.0 + ], + [ + 329.142182403421, + 12334206.0 + ], + [ + 343.156260753335, + 85679829.0 + ], + [ + 344.158945743286, + 19266508.0 + ], + [ + 367.160275896842, + 105372219.0 + ], + [ + 392.168333222764, + 7002831.0 + ], + [ + 393.176681587806, + 80010031.0 + ], + [ + 432.200378434683, + 189476983.0 + ], + [ + 433.206131669451, + 102761038.0 + ] + ] + }, + { + "ionmode": "negative", + "spectrumtype": "Centroid", + "num_peaks": "55", + "compound_name": "C013", + "retention_time": 471.03, + "retention_index": 3168.684211, + "peaks_json": [ + [ + 78.0419730877832, + 2368518.0 + ], + [ + 78.0464517452347, + 27659608.0 + ], + [ + 80.0575686138474, + 4852405.0 + ], + [ + 80.0620726266786, + 4335717.0 + ], + [ + 82.077723849543, + 3241627.0 + ], + [ + 84.0889032082991, + 2934749.0 + ], + [ + 85.1012327448111, + 8558262.0 + ], + [ + 92.0621020014837, + 11793478.0 + ], + [ + 96.0889143149327, + 18526121.0 + ], + [ + 98.1045714716139, + 4956771.0 + ], + [ + 112.120196247652, + 2328365.0 + ], + [ + 118.073209605885, + 6628830.0 + ], + [ + 124.120146441277, + 10267058.0 + ], + [ + 125.132492269073, + 14066785.0 + ], + [ + 127.057380136281, + 12437446.0 + ], + [ + 130.080821990819, + 8893887.0 + ], + [ + 134.108970068474, + 12657216.0 + ], + [ + 139.148071045442, + 3719823.0 + ], + [ + 141.070083319782, + 9973131.0 + ], + [ + 144.093492865764, + 5476298.0 + ], + [ + 148.120067269518, + 10514748.0 + ], + [ + 151.057275342057, + 8171723.0 + ], + [ + 155.087332200892, + 36078426.0 + ], + [ + 156.092934927972, + 5701562.0 + ], + [ + 160.039216264642, + 6051499.0 + ], + [ + 168.096079823693, + 12854502.0 + ], + [ + 170.108456088609, + 2102886.0 + ], + [ + 172.120083708266, + 5486472.0 + ], + [ + 172.124571647352, + 4753634.0 + ], + [ + 194.197954365635, + 1845731.0 + ], + [ + 207.101729466849, + 212452545.0 + ], + [ + 209.135564514886, + 2376859.0 + ], + [ + 222.094125600635, + 10427549.0 + ], + [ + 228.187305885476, + 10580455.0 + ], + [ + 235.151268874707, + 6223489.0 + ], + [ + 242.19810450196, + 1584414.0 + ], + [ + 257.217653559754, + 1323921.0 + ], + [ + 264.10498266712, + 7730254.0 + ], + [ + 286.129147867981, + 12690420.0 + ], + [ + 297.257846347009, + 7339027.0 + ], + [ + 300.280767325326, + 2056178.0 + ], + [ + 303.213698613085, + 7998748.0 + ], + [ + 311.273627575072, + 8091654.0 + ], + [ + 312.277993856253, + 1416664.0 + ], + [ + 313.053036971607, + 25723968.0 + ], + [ + 314.296557915216, + 11593408.0 + ], + [ + 345.260912454812, + 10465506.0 + ], + [ + 353.320009154806, + 61523306.0 + ], + [ + 355.326724319955, + 3463336.0 + ], + [ + 357.136488012862, + 9980274.0 + ], + [ + 416.346688843113, + 1895680.0 + ], + [ + 430.361629333123, + 1348470.0 + ], + [ + 457.382680900654, + 882862.0 + ], + [ + 624.30876303981, + 31553514.0 + ], + [ + 626.306607666438, + 7713203.0 + ] + ] + }, + { + "ionmode": "negative", + "spectrumtype": "Centroid", + "num_peaks": "32", + "compound_name": "C041", + "retention_time": 122.44, + "retention_index": 1079.198718, + "peaks_json": [ + [ + 73.0841293753643, + 962537.0 + ], + [ + 92.9922681974622, + 25809589.0 + ], + [ + 93.5236243719193, + 7832508.0 + ], + [ + 93.9918503397022, + 4037554.0 + ], + [ + 94.9892593290089, + 9273560.0 + ], + [ + 102.528897846033, + 5258508.0 + ], + [ + 103.032878700634, + 5618676.0 + ], + [ + 106.048287181011, + 17919228.0 + ], + [ + 116.082937025519, + 19358163.0 + ], + [ + 116.088997408008, + 2749072817.0 + ], + [ + 116.093789141941, + 21174548.0 + ], + [ + 117.085953932526, + 5958559.0 + ], + [ + 117.088526521735, + 137197201.0 + ], + [ + 117.09226575013, + 144026411.0 + ], + [ + 117.095343138483, + 3078493.0 + ], + [ + 118.085738968471, + 93658275.0 + ], + [ + 118.091857064635, + 7792967.0 + ], + [ + 118.095506285782, + 3082221.0 + ], + [ + 120.088840757968, + 158124.0 + ], + [ + 129.052817882804, + 2757896.0 + ], + [ + 144.047597981883, + 6935455.0 + ], + [ + 154.03180616847, + 40749504.0 + ], + [ + 155.035134922158, + 4354801.0 + ], + [ + 156.011148185837, + 2560241.0 + ], + [ + 172.042203916163, + 16922092.0 + ], + [ + 178.047197818956, + 372134.0 + ], + [ + 190.107642341182, + 143044792.0 + ], + [ + 191.109992585577, + 20336483.0 + ], + [ + 192.104283767627, + 9359612.0 + ], + [ + 204.050979060253, + 4818700.0 + ], + [ + 205.059630310281, + 24572956.0 + ], + [ + 244.042971889438, + 1521120.0 + ] + ] + }, + { + "ionmode": "negative", + "spectrumtype": "Centroid", + "num_peaks": "26", + "compound_name": "C050", + "retention_time": 128.53, + "retention_index": 1117.761905, + "peaks_json": [ + [ + 72.0264235348245, + 4721310.0 + ], + [ + 75.0234110401587, + 7374271.0 + ], + [ + 75.0288404069534, + 9420937.0 + ], + [ + 86.9717728755449, + 9553539.0 + ], + [ + 88.9509947069327, + 6380434.0 + ], + [ + 97.088645546243, + 920854.0 + ], + [ + 100.00330732202, + 18214503.0 + ], + [ + 102.073359041231, + 484549126.0 + ], + [ + 103.002973695426, + 21838182.0 + ], + [ + 105.0182950443, + 11385761.0 + ], + [ + 108.947110640446, + 3717342.0 + ], + [ + 111.104289675305, + 332703.0 + ], + [ + 121.013504188071, + 6619997.0 + ], + [ + 125.115354944476, + 203282.0 + ], + [ + 126.07873680909, + 3985431.0 + ], + [ + 126.09126504704, + 166277.0 + ], + [ + 135.029243788737, + 15067415.0 + ], + [ + 136.028743365687, + 1890760.0 + ], + [ + 138.12768595069, + 120407.0 + ], + [ + 139.135466943364, + 514343.0 + ], + [ + 141.114666977312, + 105023.0 + ], + [ + 154.12267450124, + 570893.0 + ], + [ + 155.125838888868, + 379417.0 + ], + [ + 164.056158349268, + 17940696.0 + ], + [ + 169.146107075272, + 101177.0 + ], + [ + 202.089475090678, + 1676418.0 + ] + ] + }, + { + "ionmode": "negative", + "spectrumtype": "Centroid", + "num_peaks": "21", + "compound_name": "C069", + "retention_time": 130.09, + "retention_index": 1125.190476, + "peaks_json": [ + [ + 86.0056992427902, + 2711333.0 + ], + [ + 101.02092811015, + 3817939.0 + ], + [ + 102.01824104698, + 2389368.0 + ], + [ + 103.044500912426, + 2599397.0 + ], + [ + 134.021244935394, + 7182554.0 + ], + [ + 146.008780268064, + 1367318.0 + ], + [ + 147.080421965043, + 14473000.0 + ], + [ + 148.078270560108, + 1986369.0 + ], + [ + 150.063347848235, + 15005563.0 + ], + [ + 160.024341555837, + 18657982.0 + ], + [ + 161.023889637628, + 2526313.0 + ], + [ + 162.021068924533, + 1259410.0 + ], + [ + 162.08910170411, + 10872364.0 + ], + [ + 163.08856145602, + 1564931.0 + ], + [ + 164.085896362468, + 2996801.0 + ], + [ + 192.068147602328, + 1778215.0 + ], + [ + 205.093030465047, + 15763166.0 + ], + [ + 220.081704158572, + 39287616.0 + ], + [ + 235.106747182104, + 27798083.0 + ], + [ + 236.106761692076, + 1814974.0 + ], + [ + 237.101952207865, + 2170725.0 + ] + ] + }, + { + "ionmode": "negative", + "spectrumtype": "Centroid", + "num_peaks": "52", + "compound_name": "C014", + "retention_time": 149.98, + "retention_index": 1221.770833, + "peaks_json": [ + [ + 71.0059844923227, + 3825886.0 + ], + [ + 71.9719666199499, + 2166479.0 + ], + [ + 71.9900274909774, + 5812873.0 + ], + [ + 74.0056852185202, + 1536988.0 + ], + [ + 74.0420925124285, + 85880395.0 + ], + [ + 79.0160789578856, + 8574277.0 + ], + [ + 85.0216594051064, + 4514728.0 + ], + [ + 87.031715406872, + 3536909.0 + ], + [ + 88.0207532276727, + 7725109.0 + ], + [ + 96.0370376132644, + 1390446.0 + ], + [ + 97.026526300911, + 1733657.0 + ], + [ + 99.0373282728119, + 46094181.0 + ], + [ + 100.040639660483, + 1317843.0 + ], + [ + 101.016609964186, + 4393447.0 + ], + [ + 101.034181851708, + 2732012.0 + ], + [ + 101.982609735342, + 9545469.0 + ], + [ + 102.000154630876, + 3315030.0 + ], + [ + 114.02337740682, + 1266787.0 + ], + [ + 115.998233384024, + 4797001.0 + ], + [ + 116.002585802064, + 3777476.0 + ], + [ + 116.999837201447, + 3953446.0 + ], + [ + 119.027195812781, + 3269929.0 + ], + [ + 124.124646735598, + 2915545.0 + ], + [ + 126.977832876968, + 2581375.0 + ], + [ + 128.993436567228, + 1392319.0 + ], + [ + 134.008812371911, + 2838933.0 + ], + [ + 139.014200420375, + 5051498.0 + ], + [ + 141.02968959348, + 1858095.0 + ], + [ + 143.008967679257, + 1557248.0 + ], + [ + 148.078032847282, + 11287010.0 + ], + [ + 150.057633341253, + 2497984.0 + ], + [ + 153.047823262435, + 6054496.0 + ], + [ + 155.045390031855, + 1862038.0 + ], + [ + 156.029483507169, + 6196916.0 + ], + [ + 157.024814767971, + 15561377.0 + ], + [ + 158.024371181576, + 2235917.0 + ], + [ + 159.040363777896, + 6614978.0 + ], + [ + 171.076628128387, + 174884309.0 + ], + [ + 173.056092525207, + 246443371.0 + ], + [ + 173.073320230047, + 11930444.0 + ], + [ + 174.055469266463, + 32241937.0 + ], + [ + 174.064431830768, + 4896433.0 + ], + [ + 175.052942497634, + 10359429.0 + ], + [ + 188.079602574762, + 3753549.0 + ], + [ + 189.087411152082, + 1350660743.0 + ], + [ + 189.102579433817, + 5548747.0 + ], + [ + 191.066172973803, + 28653602.0 + ], + [ + 192.066343508406, + 3746252.0 + ], + [ + 192.085666376903, + 5235061.0 + ], + [ + 193.062734540397, + 1479505.0 + ], + [ + 204.110859488613, + 15338874.0 + ], + [ + 248.077454886349, + 1066716.0 + ] + ] + }, + { + "ionmode": "negative", + "spectrumtype": "Centroid", + "num_peaks": "37", + "compound_name": "C029", + "retention_time": 153.57, + "retention_index": 1240.46875, + "peaks_json": [ + [ + 70.0777148746335, + 4628348.0 + ], + [ + 71.0311889268447, + 10348800.0 + ], + [ + 72.0264171131849, + 4675511.0 + ], + [ + 75.5237480195228, + 3311751.0 + ], + [ + 80.5341111230064, + 1113203.0 + ], + [ + 84.5289499790363, + 904070.0 + ], + [ + 84.9978676202449, + 475483.0 + ], + [ + 85.9877142058692, + 13691265.0 + ], + [ + 88.0577152937335, + 40756276.0 + ], + [ + 89.0572770956514, + 1887066.0 + ], + [ + 89.0610580243452, + 1120093.0 + ], + [ + 89.5393289823848, + 733999.0 + ], + [ + 90.0369470098526, + 22547940.0 + ], + [ + 90.0546281186615, + 1708505.0 + ], + [ + 94.0319706510303, + 4266384.0 + ], + [ + 96.0933494808596, + 4367354.0 + ], + [ + 100.003329723351, + 12633966.0 + ], + [ + 101.028937252588, + 1252272.0 + ], + [ + 102.018321047491, + 1947749.0 + ], + [ + 113.023726033145, + 15565750.0 + ], + [ + 116.044729014453, + 1283033.0 + ], + [ + 116.052564867506, + 568978681.0 + ], + [ + 118.049483279673, + 21775168.0 + ], + [ + 118.055881458895, + 2063016.0 + ], + [ + 118.059401491989, + 277881.0 + ], + [ + 120.028311671125, + 1667067.0 + ], + [ + 132.029600927707, + 72202424.0 + ], + [ + 132.076033673692, + 1072851.0 + ], + [ + 132.083789233333, + 199563995.0 + ], + [ + 133.085424266122, + 52777052.0 + ], + [ + 134.081030944495, + 7990463.0 + ], + [ + 143.039590667104, + 3994312.0 + ], + [ + 159.07085776526, + 16908275.0 + ], + [ + 160.070533147222, + 670731.0 + ], + [ + 161.067967200907, + 6626488.0 + ], + [ + 179.052187349018, + 19960617.0 + ], + [ + 234.098540246274, + 14389094.0 + ] + ] + }, + { + "ionmode": "negative", + "spectrumtype": "Centroid", + "num_peaks": "128", + "compound_name": "C006", + "retention_time": 156.39, + "retention_index": 1255.15625, + "peaks_json": [ + [ + 70.7588135394428, + 14991229.0 + ], + [ + 74.7662475018644, + 269297750.0 + ], + [ + 75.016693771762, + 29126586.0 + ], + [ + 75.0358175233067, + 9683738.0 + ], + [ + 75.0436628332073, + 197475092.0 + ], + [ + 75.2660151925286, + 27199590.0 + ], + [ + 78.5223824605991, + 12084905.0 + ], + [ + 83.0855323069538, + 6916753.0 + ], + [ + 88.9509687651041, + 12259177.0 + ], + [ + 97.1012165180785, + 4604582.0 + ], + [ + 102.073379819497, + 837785663.0 + ], + [ + 102.966588569368, + 33034000.0 + ], + [ + 103.076739132831, + 42621008.0 + ], + [ + 104.982277886207, + 21328382.0 + ], + [ + 106.961542715112, + 16081790.0 + ], + [ + 117.018558321006, + 43095678.0 + ], + [ + 120.977112424336, + 38610175.0 + ], + [ + 120.986936580287, + 28935811.0 + ], + [ + 122.966061358401, + 18192433.0 + ], + [ + 134.016825192648, + 17144452.0 + ], + [ + 134.992736602514, + 117711148.0 + ], + [ + 135.992431091763, + 12362634.0 + ], + [ + 136.97203610622, + 45386657.0 + ], + [ + 137.008539212761, + 22519528.0 + ], + [ + 138.98766081822, + 15110335.0 + ], + [ + 151.033814496838, + 272227238.0 + ], + [ + 152.023596394154, + 24841802.0 + ], + [ + 153.003234825472, + 90613709.0 + ], + [ + 154.002895093264, + 8609436.0 + ], + [ + 154.982603098801, + 33086643.0 + ], + [ + 162.969599065729, + 26713375.0 + ], + [ + 164.949017356284, + 27534145.0 + ], + [ + 164.958664331128, + 23625901.0 + ], + [ + 164.985398334148, + 25389803.0 + ], + [ + 166.937836070126, + 19164699.0 + ], + [ + 166.974334619108, + 28461065.0 + ], + [ + 174.112685389085, + 517888524.0 + ], + [ + 175.11227584893, + 254429632.0 + ], + [ + 176.109560999585, + 158140762.0 + ], + [ + 176.985228265269, + 26487199.0 + ], + [ + 177.021621757925, + 9512380.0 + ], + [ + 178.964460933321, + 34623609.0 + ], + [ + 178.974209348109, + 14658166.0 + ], + [ + 180.943766607239, + 7866133.0 + ], + [ + 180.953527623547, + 142688555.0 + ], + [ + 180.980270856347, + 15965220.0 + ], + [ + 180.990006852001, + 11759420.0 + ], + [ + 181.952844778769, + 14522204.0 + ], + [ + 182.96930422492, + 51123547.0 + ], + [ + 189.02180578818, + 99746274.0 + ], + [ + 190.021152071509, + 15336510.0 + ], + [ + 191.000788518724, + 437422428.0 + ], + [ + 191.018428830595, + 9926302.0 + ], + [ + 191.037333648262, + 7804646.0 + ], + [ + 192.000494040896, + 68163234.0 + ], + [ + 192.006521159849, + 1452465.0 + ], + [ + 192.980256377332, + 286998284.0 + ], + [ + 192.989947314694, + 21968400.0 + ], + [ + 192.997640514717, + 45716233.0 + ], + [ + 193.016642366897, + 92056978.0 + ], + [ + 193.979542320976, + 42401897.0 + ], + [ + 194.016131240973, + 14090996.0 + ], + [ + 194.969366652325, + 11015434.0 + ], + [ + 194.977046289398, + 27012078.0 + ], + [ + 194.995741026565, + 28032930.0 + ], + [ + 195.005549961273, + 41937251.0 + ], + [ + 196.975026481271, + 20217719.0 + ], + [ + 196.984748552794, + 19874468.0 + ], + [ + 198.96424566449, + 72346017.0 + ], + [ + 199.963297827263, + 5467044.0 + ], + [ + 205.053221806375, + 82933387.0 + ], + [ + 205.107620579478, + 111245150.0 + ], + [ + 206.052336167493, + 10720154.0 + ], + [ + 207.032138830925, + 426977902.0 + ], + [ + 208.031440261093, + 57430606.0 + ], + [ + 209.011369194115, + 302828720.0 + ], + [ + 209.029050079901, + 50708168.0 + ], + [ + 210.010617857715, + 35883223.0 + ], + [ + 210.991801987911, + 128071549.0 + ], + [ + 211.000480092161, + 743842504.0 + ], + [ + 211.00805688742, + 26890676.0 + ], + [ + 211.027173442447, + 12370620.0 + ], + [ + 211.990611024149, + 18083679.0 + ], + [ + 211.999243763015, + 65527692.0 + ], + [ + 212.004888193957, + 7737601.0 + ], + [ + 212.987548322924, + 12961451.0 + ], + [ + 212.997492056665, + 46711226.0 + ], + [ + 213.003907930306, + 6906171.0 + ], + [ + 225.052738922709, + 1011271502.0 + ], + [ + 225.057028375661, + 91255219.0 + ], + [ + 226.05171265661, + 114411575.0 + ], + [ + 226.057514686039, + 8046737.0 + ], + [ + 227.022393265404, + 18515063.0 + ], + [ + 227.032031600798, + 154824168.0 + ], + [ + 227.053121853469, + 84022808.0 + ], + [ + 229.001419391767, + 27757772.0 + ], + [ + 229.012369236307, + 28514573.0 + ], + [ + 251.985356435974, + 8570399.0 + ], + [ + 252.993951473513, + 57191251.0 + ], + [ + 255.007906060993, + 55431372.0 + ], + [ + 267.009873325928, + 175596459.0 + ], + [ + 268.009674826672, + 25470696.0 + ], + [ + 269.006733543281, + 13560432.0 + ], + [ + 269.024042851997, + 91390111.0 + ], + [ + 270.02371331098, + 13571218.0 + ], + [ + 271.021086849643, + 9829234.0 + ], + [ + 283.039247376978, + 1276736941.0 + ], + [ + 284.039500186972, + 189359258.0 + ], + [ + 285.036092118329, + 127250506.0 + ], + [ + 286.036455644033, + 7350962.0 + ], + [ + 295.607327049769, + 8665637.0 + ], + [ + 297.796218685009, + 9363913.0 + ], + [ + 298.06385192993, + 71565456.0 + ], + [ + 299.039524081663, + 22991839.0 + ], + [ + 299.071009675447, + 17982471221.0 + ], + [ + 299.091280733541, + 94471375.0 + ], + [ + 299.105750743283, + 19854776.0 + ], + [ + 300.071429803414, + 3279781647.0 + ], + [ + 300.354869573157, + 8525114.0 + ], + [ + 301.067910960327, + 1817775689.0 + ], + [ + 302.066664426294, + 211425913.0 + ], + [ + 302.596538333077, + 8124158.0 + ], + [ + 303.063261329832, + 58372101.0 + ], + [ + 313.087644860317, + 20393419.0 + ], + [ + 314.094743792248, + 1024035232.0 + ], + [ + 315.094383693371, + 179663587.0 + ], + [ + 316.09117729535, + 96776013.0 + ], + [ + 317.091528595518, + 10329818.0 + ] + ] + }, + { + "ionmode": "negative", + "spectrumtype": "Centroid", + "num_peaks": "35", + "compound_name": "C037", + "retention_time": 164.57, + "retention_index": 1297.760417, + "peaks_json": [ + [ + 88.065648072109, + 2909417.0 + ], + [ + 100.05774324508, + 570828303.0 + ], + [ + 104.052663354691, + 113057636.0 + ], + [ + 115.039365172821, + 6912201.0 + ], + [ + 132.039935340714, + 13068261.0 + ], + [ + 150.084318938918, + 3273009.0 + ], + [ + 151.057218718849, + 5621473.0 + ], + [ + 174.101827649603, + 69576952.0 + ], + [ + 174.121707683095, + 41793928.0 + ], + [ + 174.129399107662, + 26043834.0 + ], + [ + 175.074182132731, + 8755034.0 + ], + [ + 176.080082088973, + 6953227.0 + ], + [ + 176.115263922415, + 58860549.0 + ], + [ + 177.087385610171, + 12117618.0 + ], + [ + 177.112969447331, + 58005786.0 + ], + [ + 178.071552708833, + 4329893.0 + ], + [ + 184.102504790013, + 4927512.0 + ], + [ + 188.037593629224, + 28574515.0 + ], + [ + 188.055489248915, + 19926891.0 + ], + [ + 190.052504774761, + 9071110.0 + ], + [ + 240.087098126988, + 13755638.0 + ], + [ + 246.115844704042, + 147165843.0 + ], + [ + 247.11526397017, + 16371542.0 + ], + [ + 248.112516183694, + 15630764.0 + ], + [ + 248.125810692553, + 33707017.0 + ], + [ + 248.131422378151, + 2161708928.0 + ], + [ + 248.146915664032, + 18210297.0 + ], + [ + 249.13338272019, + 294557644.0 + ], + [ + 250.129606017071, + 227935940.0 + ], + [ + 251.106719477652, + 21879037.0 + ], + [ + 251.128730170043, + 22443020.0 + ], + [ + 254.045550223759, + 639791.0 + ], + [ + 276.123899136767, + 500776763.0 + ], + [ + 277.126049507598, + 77562674.0 + ], + [ + 278.122767633947, + 41927737.0 + ] + ] + }, + { + "ionmode": "negative", + "spectrumtype": "Centroid", + "num_peaks": "43", + "compound_name": "C021", + "retention_time": 174.46, + "retention_index": 1347.777778, + "peaks_json": [ + [ + 72.0264091966997, + 7472857.0 + ], + [ + 88.0577088714458, + 75511733.0 + ], + [ + 100.021291862912, + 145425986.0 + ], + [ + 115.074466691225, + 16771253.0 + ], + [ + 116.052582380058, + 482773646.0 + ], + [ + 117.053536429165, + 30325084.0 + ], + [ + 118.049377960975, + 14118270.0 + ], + [ + 144.047587075185, + 25734799.0 + ], + [ + 144.065861001757, + 21394752.0 + ], + [ + 152.106985820201, + 1914175.0 + ], + [ + 172.097257258321, + 132490527.0 + ], + [ + 174.039898822532, + 56190890.0 + ], + [ + 188.092123859557, + 2852792256.0 + ], + [ + 189.092734875815, + 363952910.0 + ], + [ + 190.095005392376, + 10870144.0 + ], + [ + 192.050464793393, + 8973928.0 + ], + [ + 204.112556460432, + 63942318.0 + ], + [ + 204.123376447631, + 12719839761.0 + ], + [ + 204.134676198312, + 66737867.0 + ], + [ + 204.139941497902, + 46318871.0 + ], + [ + 205.122632691615, + 1150416823.0 + ], + [ + 205.126662299229, + 458925490.0 + ], + [ + 206.120266399826, + 887840102.0 + ], + [ + 206.126113762009, + 75294274.0 + ], + [ + 207.124053272438, + 77824785.0 + ], + [ + 208.117049207678, + 12307457.0 + ], + [ + 215.145969010933, + 4760385.0 + ], + [ + 216.088392455766, + 405059144.0 + ], + [ + 217.086705454619, + 37923505.0 + ], + [ + 218.06595654972, + 27566454.0 + ], + [ + 218.090280660191, + 42294660.0 + ], + [ + 218.102483700947, + 814574173.0 + ], + [ + 219.101982405783, + 183247942.0 + ], + [ + 228.110874054133, + 11293007.0 + ], + [ + 260.131785679153, + 11160513.0 + ], + [ + 262.110673670276, + 31458181.0 + ], + [ + 278.141910039176, + 689863784.0 + ], + [ + 279.14171697765, + 106291754.0 + ], + [ + 280.138379911323, + 68542502.0 + ], + [ + 290.105762618935, + 8621932.0 + ], + [ + 306.136776606337, + 161984129.0 + ], + [ + 307.137483661718, + 26795541.0 + ], + [ + 308.134616672218, + 10569487.0 + ] + ] + }, + { + "ionmode": "negative", + "spectrumtype": "Centroid", + "num_peaks": "52", + "compound_name": "C016", + "retention_time": 179.44, + "retention_index": 1372.929293, + "peaks_json": [ + [ + 72.7865413795848, + 11053016.0 + ], + [ + 76.0213646333752, + 59206242.0 + ], + [ + 86.0420870540736, + 225533571.0 + ], + [ + 87.0624776950782, + 21372082.0 + ], + [ + 94.031968242506, + 5379284.0 + ], + [ + 99.0624848569809, + 8373743.0 + ], + [ + 101.065578958178, + 580382063.0 + ], + [ + 102.065087486925, + 29099700.0 + ], + [ + 102.068929955634, + 24457328.0 + ], + [ + 103.062411030714, + 19116993.0 + ], + [ + 117.07243604453, + 328676795.0 + ], + [ + 118.072671501619, + 17259686.0 + ], + [ + 118.076366276482, + 22067336.0 + ], + [ + 119.070202511149, + 13483430.0 + ], + [ + 129.08861813606, + 20358954.0 + ], + [ + 129.092276040002, + 25640101.0 + ], + [ + 130.06011952178, + 9655585.0 + ], + [ + 130.067560646277, + 74460539.0 + ], + [ + 130.085939269477, + 14047444.0 + ], + [ + 131.051786739069, + 77155784.0 + ], + [ + 131.057228836848, + 5892782.0 + ], + [ + 132.053815168466, + 9945148.0 + ], + [ + 162.07652189767, + 28278876.0 + ], + [ + 166.071447902565, + 2131407.0 + ], + [ + 176.091961706958, + 20359637.0 + ], + [ + 177.039595821552, + 14107543.0 + ], + [ + 186.112644914298, + 35742801.0 + ], + [ + 187.083534505033, + 2872457.0 + ], + [ + 202.107788980815, + 334102807.0 + ], + [ + 203.091631632482, + 47452203.0 + ], + [ + 203.107437976876, + 31819921.0 + ], + [ + 204.078652652347, + 15905573.0 + ], + [ + 205.075050681063, + 12835558.0 + ], + [ + 209.110379746737, + 8896653.0 + ], + [ + 218.138865175698, + 1509022704.0 + ], + [ + 218.151727223505, + 14813284.0 + ], + [ + 219.139434277936, + 162304737.0 + ], + [ + 220.135999858668, + 122208241.0 + ], + [ + 221.140005152944, + 9266678.0 + ], + [ + 222.11182652092, + 5070439.0 + ], + [ + 224.133938402791, + 5579137.0 + ], + [ + 231.086793174909, + 17467855.0 + ], + [ + 232.082126936244, + 4650017.0 + ], + [ + 232.099725623874, + 5669989.0 + ], + [ + 291.150168877686, + 853154478.0 + ], + [ + 292.157980784891, + 403452660.0 + ], + [ + 294.155602988375, + 31675973.0 + ], + [ + 295.156542751759, + 3658441.0 + ], + [ + 322.14914268189, + 3261459.0 + ], + [ + 323.007108119393, + 35075548.0 + ], + [ + 401.984380095051, + 5308469.0 + ], + [ + 443.139940152175, + 432200.0 + ] + ] + }, + { + "ionmode": "negative", + "spectrumtype": "Centroid", + "num_peaks": "39", + "compound_name": "C025", + "retention_time": 220.4, + "retention_index": 1588.172043, + "peaks_json": [ + [ + 86.0546034160969, + 4233859.0 + ], + [ + 98.0546561234615, + 5879036.0 + ], + [ + 98.0600901779517, + 9026381.0 + ], + [ + 99.0678953395317, + 3983913.0 + ], + [ + 101.029104891615, + 990685.0 + ], + [ + 101.995140172271, + 1181568.0 + ], + [ + 114.073423022262, + 62662130.0 + ], + [ + 127.03222555692, + 4696514.0 + ], + [ + 127.081178438345, + 10999132.0 + ], + [ + 128.040085859381, + 724327.0 + ], + [ + 130.060045045821, + 3511701.0 + ], + [ + 143.06934696188, + 19506953.0 + ], + [ + 153.060394297876, + 3832725.0 + ], + [ + 154.992258346541, + 18574763.0 + ], + [ + 156.034779027088, + 4913091.0 + ], + [ + 157.089745216771, + 178506862.0 + ], + [ + 158.089661285724, + 20609457.0 + ], + [ + 181.079057613068, + 5811601.0 + ], + [ + 182.969290052984, + 13920969.0 + ], + [ + 209.098070023574, + 2202098.0 + ], + [ + 211.000467232136, + 118673095.0 + ], + [ + 211.107760650974, + 15493946.0 + ], + [ + 211.99957568137, + 9779204.0 + ], + [ + 212.117038306675, + 3905392.0 + ], + [ + 212.997496375256, + 7444415.0 + ], + [ + 227.03220797037, + 13974530.0 + ], + [ + 229.011784503816, + 11805841.0 + ], + [ + 237.016166597947, + 11812605.0 + ], + [ + 239.055356959183, + 6727059.0 + ], + [ + 240.050700289777, + 3245809.0 + ], + [ + 240.058987122192, + 2666957.0 + ], + [ + 253.047743932437, + 8591863.0 + ], + [ + 257.113532295932, + 37477567.0 + ], + [ + 258.097829676371, + 104316303.0 + ], + [ + 283.061035728532, + 1483604.0 + ], + [ + 329.15312761282, + 16717103.0 + ], + [ + 341.207275674194, + 849848.0 + ], + [ + 342.149108121168, + 8368804.0 + ], + [ + 343.149777233033, + 14251513.0 + ] + ] + }, + { + "ionmode": "negative", + "spectrumtype": "Centroid", + "num_peaks": "52", + "compound_name": "C015", + "retention_time": 235.46, + "retention_index": 1656.403509, + "peaks_json": [ + [ + 81.5257171655814, + 2342972.0 + ], + [ + 116.088989702621, + 366927024.0 + ], + [ + 117.088566719023, + 18779495.0 + ], + [ + 117.092247982898, + 18608741.0 + ], + [ + 118.085751190676, + 23496966.0 + ], + [ + 125.053035248521, + 14136115.0 + ], + [ + 132.075896410065, + 24306761.0 + ], + [ + 132.083778515899, + 333711935.0 + ], + [ + 132.089601787336, + 6373323.0 + ], + [ + 133.0728587722, + 4553810.0 + ], + [ + 133.087207459741, + 24346673.0 + ], + [ + 134.081033973201, + 12128052.0 + ], + [ + 140.076335084148, + 17890106.0 + ], + [ + 142.085157136161, + 42269261.0 + ], + [ + 143.081040162173, + 15954185.0 + ], + [ + 144.047595179679, + 28255023.0 + ], + [ + 159.070534507671, + 80444141.0 + ], + [ + 160.070519411508, + 3549888.0 + ], + [ + 161.067881506645, + 3548441.0 + ], + [ + 162.05799001229, + 1293169.0 + ], + [ + 169.078970408662, + 17221701.0 + ], + [ + 174.076337630878, + 18631839.0 + ], + [ + 190.088324913941, + 66324581.0 + ], + [ + 190.125274394584, + 33897102.0 + ], + [ + 199.072442726318, + 13117215.0 + ], + [ + 202.073511069937, + 96350788.0 + ], + [ + 204.051039571696, + 31718126.0 + ], + [ + 211.027422474273, + 15347040.0 + ], + [ + 227.066888327164, + 10205330.0 + ], + [ + 228.050593694055, + 6971599.0 + ], + [ + 230.129433815993, + 22675313.0 + ], + [ + 231.133869389741, + 403614327.0 + ], + [ + 233.13059513764, + 91994730.0 + ], + [ + 234.13482856447, + 3513995.0 + ], + [ + 238.038440194626, + 10702414.0 + ], + [ + 239.037391060781, + 1905808.0 + ], + [ + 240.034854912293, + 7657400.0 + ], + [ + 242.102443600672, + 14934741.0 + ], + [ + 244.081901779873, + 12468537.0 + ], + [ + 245.089202126751, + 44768875.0 + ], + [ + 252.053950481703, + 757229.0 + ], + [ + 258.120872110843, + 149452229.0 + ], + [ + 316.121419149075, + 38568672.0 + ], + [ + 317.12223565963, + 7838937.0 + ], + [ + 318.119318279455, + 4981470.0 + ], + [ + 326.086565186981, + 916483.0 + ], + [ + 326.108780005433, + 171435050.0 + ], + [ + 326.117824946546, + 2488856.0 + ], + [ + 327.10935199278, + 40422930.0 + ], + [ + 333.147777169734, + 16086741.0 + ], + [ + 422.166173727523, + 2682476.0 + ], + [ + 423.167519530481, + 10948363.0 + ] + ] + }, + { + "ionmode": "negative", + "spectrumtype": "Centroid", + "num_peaks": "119", + "compound_name": "C007", + "retention_time": 255.61, + "retention_index": 1743.632479, + "peaks_json": [ + [ + 74.7662269069405, + 28659501.0 + ], + [ + 75.0165394537007, + 5408289.0 + ], + [ + 75.2655505326648, + 4908677.0 + ], + [ + 78.7739813661436, + 5229360.0 + ], + [ + 85.0760482452284, + 4319555.0 + ], + [ + 85.2687580277009, + 4315013.0 + ], + [ + 89.2764898057007, + 16566122.0 + ], + [ + 89.2782060538666, + 3983713.0 + ], + [ + 89.5264619681224, + 2672321.0 + ], + [ + 96.783784673388, + 8099779.0 + ], + [ + 101.041713200275, + 48886049.0 + ], + [ + 102.041281120941, + 2174203.0 + ], + [ + 115.020972177741, + 7215871.0 + ], + [ + 119.052038377979, + 7917522.0 + ], + [ + 136.972071099239, + 17080140.0 + ], + [ + 151.033807130423, + 14926420.0 + ], + [ + 154.982575945852, + 9596911.0 + ], + [ + 164.958667018442, + 13730826.0 + ], + [ + 166.055671420874, + 4951709.0 + ], + [ + 178.974200966683, + 10155080.0 + ], + [ + 180.953525448273, + 27142382.0 + ], + [ + 180.990025741337, + 6341291.0 + ], + [ + 181.952867865781, + 7869793.0 + ], + [ + 182.969329530525, + 23307021.0 + ], + [ + 192.000421566834, + 9112943.0 + ], + [ + 192.989918180386, + 21827190.0 + ], + [ + 192.99778111437, + 20801165.0 + ], + [ + 193.016544790042, + 12470944.0 + ], + [ + 193.979653193508, + 6913030.0 + ], + [ + 195.005686443198, + 35570417.0 + ], + [ + 196.00493437914, + 5265356.0 + ], + [ + 196.984750877344, + 24453721.0 + ], + [ + 197.002488746995, + 3118590.0 + ], + [ + 198.964265232886, + 21423295.0 + ], + [ + 210.028921411283, + 5615519.0 + ], + [ + 210.991145612806, + 26675189.0 + ], + [ + 211.000507408305, + 293063162.0 + ], + [ + 211.00515948695, + 12209486.0 + ], + [ + 211.999398375777, + 34586347.0 + ], + [ + 212.004861571041, + 12406371.0 + ], + [ + 212.979805239834, + 5609871.0 + ], + [ + 212.9975042017, + 26197580.0 + ], + [ + 213.003978112468, + 10831067.0 + ], + [ + 225.01612303133, + 22333511.0 + ], + [ + 225.052797955866, + 206057626.0 + ], + [ + 226.060565492441, + 3389954.0 + ], + [ + 227.032302406818, + 46629127.0 + ], + [ + 227.052799888971, + 12772356.0 + ], + [ + 228.031372303201, + 28605623.0 + ], + [ + 229.012120567941, + 23810729.0 + ], + [ + 229.028836269725, + 18833607.0 + ], + [ + 241.047341352483, + 207906852.0 + ], + [ + 242.046565131286, + 15825096.0 + ], + [ + 254.972846682584, + 13531396.0 + ], + [ + 255.008483887711, + 15342672.0 + ], + [ + 256.071141377417, + 81909414.0 + ], + [ + 268.987902111948, + 14254738.0 + ], + [ + 269.023065645751, + 20126306.0 + ], + [ + 283.038975322888, + 87835245.0 + ], + [ + 283.077223603392, + 4240542.0 + ], + [ + 284.038765682836, + 36332439.0 + ], + [ + 284.047847560166, + 16876475.0 + ], + [ + 285.020856469373, + 71628001.0 + ], + [ + 285.037117625006, + 14819510.0 + ], + [ + 286.018722030541, + 14289135.0 + ], + [ + 287.015806645616, + 11277972.0 + ], + [ + 298.063602401123, + 17817095.0 + ], + [ + 298.100712112463, + 63986131.0 + ], + [ + 299.071055799686, + 2128008628.0 + ], + [ + 299.103103081617, + 14588373.0 + ], + [ + 300.071132690599, + 357671126.0 + ], + [ + 300.095600251131, + 11128855.0 + ], + [ + 301.067944921725, + 214638799.0 + ], + [ + 302.066308739279, + 27960543.0 + ], + [ + 303.063902404178, + 11641821.0 + ], + [ + 313.08710828569, + 37410519.0 + ], + [ + 314.094913595715, + 111538353.0 + ], + [ + 315.102720545797, + 468877656.0 + ], + [ + 316.102908849083, + 85560040.0 + ], + [ + 317.098942117172, + 45726750.0 + ], + [ + 318.100567641456, + 7513554.0 + ], + [ + 327.066907433148, + 12653985.0 + ], + [ + 328.110559855461, + 95255437.0 + ], + [ + 329.108582685471, + 12644630.0 + ], + [ + 330.106930570537, + 10213951.0 + ], + [ + 341.081343197731, + 276960092.0 + ], + [ + 341.11888367427, + 11101014.0 + ], + [ + 342.082160954159, + 54098458.0 + ], + [ + 342.127028260288, + 21039635.0 + ], + [ + 343.076683676259, + 26248533.0 + ], + [ + 343.125939758345, + 5494072.0 + ], + [ + 344.079681545077, + 3228995.0 + ], + [ + 355.096548498127, + 5639384.0 + ], + [ + 357.053452616687, + 770518.0 + ], + [ + 357.112852227816, + 1419826813.0 + ], + [ + 358.114507264212, + 308133709.0 + ], + [ + 359.109392208617, + 135315300.0 + ], + [ + 360.10918270164, + 21795318.0 + ], + [ + 361.106769057519, + 2647198.0 + ], + [ + 370.121305630407, + 77253072.0 + ], + [ + 372.117239703046, + 7842658.0 + ], + [ + 373.090157801307, + 154307401.0 + ], + [ + 374.090145897151, + 40529125.0 + ], + [ + 375.086930821141, + 14879746.0 + ], + [ + 376.088465780235, + 3201446.0 + ], + [ + 387.141801800076, + 194716594.0 + ], + [ + 388.14272049295, + 54288141.0 + ], + [ + 389.121794330345, + 51552580.0 + ], + [ + 389.139716910748, + 26455325.0 + ], + [ + 390.122870081354, + 15811973.0 + ], + [ + 390.14085468152, + 4743299.0 + ], + [ + 391.117665384179, + 7388552.0 + ], + [ + 415.13661717973, + 18122344.0 + ], + [ + 416.13820741755, + 5229472.0 + ], + [ + 417.134378998117, + 2097641.0 + ], + [ + 445.147054985178, + 149695331.0 + ], + [ + 446.149250684875, + 44505012.0 + ], + [ + 447.142729535056, + 21358582.0 + ], + [ + 448.145457454299, + 5816090.0 + ] + ] + }, + { + "ionmode": "negative", + "spectrumtype": "Centroid", + "num_peaks": "31", + "compound_name": "C042", + "retention_time": 271.39, + "retention_index": 1813.489583, + "peaks_json": [ + [ + 73.0496913278189, + 28814308.0 + ], + [ + 77.1200656369992, + 2610968.0 + ], + [ + 78.0116637721411, + 1903654.0 + ], + [ + 82.5993944596822, + 2937109.0 + ], + [ + 105.14829183878, + 6300835.0 + ], + [ + 120.052745765447, + 1591256.0 + ], + [ + 121.04598949235, + 6258690.0 + ], + [ + 124.163519100232, + 5753581.0 + ], + [ + 127.06855868316, + 6761920.0 + ], + [ + 135.077108142192, + 4645122.0 + ], + [ + 137.941234310306, + 5497287.0 + ], + [ + 142.085584756459, + 19497605.0 + ], + [ + 157.11542090916, + 241699352.0 + ], + [ + 170.234042335997, + 4071716.0 + ], + [ + 181.149572704242, + 5692404.0 + ], + [ + 182.074490789042, + 9160864.0 + ], + [ + 187.102405332504, + 3278126.0 + ], + [ + 187.108071237175, + 8927372.0 + ], + [ + 196.08992454356, + 4156821.0 + ], + [ + 197.0977124259, + 4237990.0 + ], + [ + 197.177720887346, + 10094494.0 + ], + [ + 210.069579445585, + 4771734.0 + ], + [ + 225.092168639625, + 12436256.0 + ], + [ + 240.135122398135, + 10899504.0 + ], + [ + 256.1657476594, + 171285128.0 + ], + [ + 257.168967084637, + 18606029.0 + ], + [ + 258.162446023868, + 14108970.0 + ], + [ + 278.291413696853, + 3978698.0 + ], + [ + 286.414411533465, + 4701336.0 + ], + [ + 287.113120857513, + 14834782.0 + ], + [ + 373.20242050704, + 7382425.0 + ] + ] + }, + { + "ionmode": "negative", + "spectrumtype": "Centroid", + "num_peaks": "133", + "compound_name": "C004", + "retention_time": 281.14, + "retention_index": 1864.270833, + "peaks_json": [ + [ + 73.0442774196692, + 43427043.0 + ], + [ + 76.7877765636581, + 36867611.0 + ], + [ + 82.0287764397131, + 14403247.0 + ], + [ + 84.0264189057457, + 44227273.0 + ], + [ + 87.0261244420359, + 8119251.0 + ], + [ + 89.0417212260272, + 300309561.0 + ], + [ + 90.0413382064351, + 20241402.0 + ], + [ + 90.0453293598109, + 10529116.0 + ], + [ + 91.0210449471361, + 6002447.0 + ], + [ + 91.0574195592591, + 77536294.0 + ], + [ + 92.0570057716064, + 6831570.0 + ], + [ + 100.021290957126, + 40776047.0 + ], + [ + 101.041722098231, + 38070287.0 + ], + [ + 102.037003084157, + 14788815.0 + ], + [ + 103.057402645866, + 742366453.0 + ], + [ + 104.056941844155, + 50265736.0 + ], + [ + 104.060640427731, + 32476058.0 + ], + [ + 105.036669173611, + 4356477.0 + ], + [ + 105.054350992755, + 36464664.0 + ], + [ + 105.072814053772, + 42586321.0 + ], + [ + 107.052274593264, + 21289591.0 + ], + [ + 111.02610348604, + 12029133.0 + ], + [ + 114.036949079325, + 17218401.0 + ], + [ + 115.044830373125, + 17317329.0 + ], + [ + 115.057399403328, + 16868654.0 + ], + [ + 117.036565950721, + 250369120.0 + ], + [ + 118.036189570718, + 18095275.0 + ], + [ + 118.040028705771, + 25210706.0 + ], + [ + 119.015816266648, + 5679009.0 + ], + [ + 126.036946884123, + 11074836.0 + ], + [ + 127.057374364192, + 14534823.0 + ], + [ + 130.036220392438, + 62692526.0 + ], + [ + 130.039995757391, + 64758855.0 + ], + [ + 133.067622940029, + 155881977.0 + ], + [ + 142.068329871816, + 165445429.0 + ], + [ + 143.070182252456, + 18651954.0 + ], + [ + 144.083841374779, + 11601770.0 + ], + [ + 145.06788275214, + 20209322.0 + ], + [ + 152.05263386683, + 20108742.0 + ], + [ + 156.047360880423, + 9705058.0 + ], + [ + 163.060372867003, + 65510626.0 + ], + [ + 165.057216241631, + 11870122.0 + ], + [ + 170.063258457184, + 16748280.0 + ], + [ + 173.068039789864, + 43110036.0 + ], + [ + 173.086694269178, + 201267523.0 + ], + [ + 175.060488740021, + 36958850.0 + ], + [ + 175.083532346585, + 41712896.0 + ], + [ + 176.061460287086, + 15926551.0 + ], + [ + 182.063212995492, + 28363578.0 + ], + [ + 186.09429568096, + 23735661.0 + ], + [ + 189.076169715928, + 825029623.0 + ], + [ + 191.072951063098, + 51478583.0 + ], + [ + 196.078730622868, + 11852501.0 + ], + [ + 198.094356625603, + 30089811.0 + ], + [ + 200.055578733836, + 21240668.0 + ], + [ + 200.110164270208, + 18637146.0 + ], + [ + 201.099984383691, + 170434790.0 + ], + [ + 203.055325630312, + 10558307.0 + ], + [ + 203.091763731358, + 33930527.0 + ], + [ + 205.053200643873, + 18438847.0 + ], + [ + 207.086610369153, + 29693365.0 + ], + [ + 214.962016695882, + 11203354.0 + ], + [ + 216.317732137529, + 7826622.0 + ], + [ + 217.071023488157, + 72705727.0 + ], + [ + 217.095083420724, + 54995937.0 + ], + [ + 217.121796787879, + 50243146.0 + ], + [ + 217.166426338473, + 9239645.0 + ], + [ + 217.900749229103, + 7653546.0 + ], + [ + 218.106794379465, + 334685948.0 + ], + [ + 218.111164744607, + 345419754.0 + ], + [ + 219.10442246025, + 200256816.0 + ], + [ + 221.084059323829, + 134852300.0 + ], + [ + 226.113084127754, + 47047242.0 + ], + [ + 227.116801955308, + 8932805.0 + ], + [ + 228.086848745893, + 11783707.0 + ], + [ + 230.066158666165, + 13496526.0 + ], + [ + 231.086947416196, + 49649794.0 + ], + [ + 235.119062770912, + 13586188.0 + ], + [ + 240.08721243609, + 29102373.0 + ], + [ + 242.102369579214, + 23904129.0 + ], + [ + 244.118344303396, + 97250619.0 + ], + [ + 254.102694408539, + 15597106.0 + ], + [ + 256.118437672343, + 78739849.0 + ], + [ + 260.113103825249, + 47767703.0 + ], + [ + 262.130014540454, + 200988583.0 + ], + [ + 263.138573404215, + 53408535.0 + ], + [ + 268.118306919701, + 28596285.0 + ], + [ + 270.097678093505, + 12115606.0 + ], + [ + 270.134141208722, + 19974347.0 + ], + [ + 272.113437044862, + 28234289.0 + ], + [ + 276.144462665628, + 27720147.0 + ], + [ + 277.147232129808, + 769954256.0 + ], + [ + 278.146892922202, + 115217293.0 + ], + [ + 279.143784551238, + 56035231.0 + ], + [ + 288.126437112534, + 54520275.0 + ], + [ + 289.128218919886, + 16764007.0 + ], + [ + 293.122628474483, + 14301867.0 + ], + [ + 300.144341828753, + 33176785.0 + ], + [ + 302.123699256429, + 10229334.0 + ], + [ + 302.142369213994, + 57143899.0 + ], + [ + 307.157207611693, + 1278188117.0 + ], + [ + 308.157842265781, + 259423411.0 + ], + [ + 309.153358236607, + 124942652.0 + ], + [ + 310.155034853292, + 35092151.0 + ], + [ + 313.13794281126, + 9929507.0 + ], + [ + 319.13837209334, + 35159018.0 + ], + [ + 328.158116067274, + 14357421.0 + ], + [ + 330.136513260744, + 49905906.0 + ], + [ + 331.137963917645, + 11826973.0 + ], + [ + 332.154553184823, + 25824792.0 + ], + [ + 333.160508063619, + 64490793.0 + ], + [ + 334.16898677718, + 107798098.0 + ], + [ + 335.156265735477, + 16470528.0 + ], + [ + 335.168937214244, + 30819530.0 + ], + [ + 342.136313045773, + 10306765.0 + ], + [ + 344.152591810826, + 21798292.0 + ], + [ + 350.162009338002, + 27136149.0 + ], + [ + 351.164342942217, + 13379794.0 + ], + [ + 358.167933699256, + 29617511.0 + ], + [ + 364.17811863351, + 334806610.0 + ], + [ + 365.179941921808, + 79125623.0 + ], + [ + 366.175689249457, + 29985899.0 + ], + [ + 376.178658020756, + 27285941.0 + ], + [ + 377.18063775328, + 13348755.0 + ], + [ + 390.195061114161, + 13993459.0 + ], + [ + 432.186649360652, + 22112168.0 + ], + [ + 433.192400997591, + 14756847.0 + ], + [ + 464.212596374886, + 14461181.0 + ], + [ + 465.21501265446, + 8807847.0 + ], + [ + 466.229037894481, + 11598169.0 + ], + [ + 522.237414197299, + 6572270.0 + ], + [ + 554.264791787775, + 8367305.0 + ], + [ + 555.265568698089, + 6612134.0 + ] + ] + }, + { + "ionmode": "negative", + "spectrumtype": "Centroid", + "num_peaks": "154", + "compound_name": "C002", + "retention_time": 290.89, + "retention_index": 1915.052083, + "peaks_json": [ + [ + 74.0420834639321, + 120682786.0 + ], + [ + 80.0494750602472, + 12339346.0 + ], + [ + 82.0107698705264, + 8113847.0 + ], + [ + 82.0525502295731, + 60894902.0 + ], + [ + 82.0651194565621, + 69447188.0 + ], + [ + 83.0311632951016, + 17182147.0 + ], + [ + 83.0603552165549, + 26106020.0 + ], + [ + 85.046840423611, + 36500190.0 + ], + [ + 86.0420827109742, + 437807591.0 + ], + [ + 87.0453942386005, + 61802493.0 + ], + [ + 88.0577103462022, + 126672522.0 + ], + [ + 92.0526600111699, + 12421233.0 + ], + [ + 94.0651670460976, + 18848709.0 + ], + [ + 96.0263813762539, + 14381972.0 + ], + [ + 97.0468986440212, + 15794212.0 + ], + [ + 98.0421044995257, + 61798780.0 + ], + [ + 99.06249129056, + 8628267.0 + ], + [ + 100.003287517863, + 26090881.0 + ], + [ + 104.052665196453, + 62263260.0 + ], + [ + 106.068269556965, + 10590759.0 + ], + [ + 106.894750634963, + 10256492.0 + ], + [ + 108.892711554142, + 11334123.0 + ], + [ + 108.910444165148, + 11643908.0 + ], + [ + 110.042107118335, + 36696327.0 + ], + [ + 110.908343397409, + 13030309.0 + ], + [ + 112.057747931751, + 202767274.0 + ], + [ + 113.023768186909, + 24015489.0 + ], + [ + 113.060990726567, + 11748906.0 + ], + [ + 114.073420371446, + 118499512.0 + ], + [ + 116.034576517123, + 25573830.0 + ], + [ + 118.013833408793, + 16053275.0 + ], + [ + 124.057702695463, + 27174358.0 + ], + [ + 125.053020535183, + 10497273.0 + ], + [ + 126.073371777015, + 116026001.0 + ], + [ + 128.089034552709, + 1076874098.0 + ], + [ + 129.088615400632, + 49671667.0 + ], + [ + 129.092275725785, + 64644162.0 + ], + [ + 130.050240665132, + 211482345.0 + ], + [ + 130.085929598478, + 31261544.0 + ], + [ + 131.050293706342, + 20915133.0 + ], + [ + 132.02961924114, + 104192915.0 + ], + [ + 132.047128086909, + 12094980.0 + ], + [ + 132.066113699847, + 16131826.0 + ], + [ + 136.941688061638, + 81146638.0 + ], + [ + 138.073445775264, + 23634965.0 + ], + [ + 138.939710087807, + 74853849.0 + ], + [ + 139.0686036981, + 52754759.0 + ], + [ + 139.081144509926, + 34483099.0 + ], + [ + 140.08899268638, + 293228811.0 + ], + [ + 141.092347928277, + 65071812.0 + ], + [ + 146.081595655039, + 145607206.0 + ], + [ + 147.080815648938, + 17595931.0 + ], + [ + 151.068736822218, + 10434254.0 + ], + [ + 153.084293111734, + 142395683.0 + ], + [ + 154.067420851191, + 38774968.0 + ], + [ + 154.084420613659, + 52714657.0 + ], + [ + 154.091894366848, + 8040303517.0 + ], + [ + 154.099503530777, + 38324808.0 + ], + [ + 154.104655547101, + 443159050.0 + ], + [ + 155.091615331178, + 372481990.0 + ], + [ + 155.099727288506, + 1310679140.0 + ], + [ + 155.10781250826, + 49431503.0 + ], + [ + 155.112254523726, + 44722686.0 + ], + [ + 156.105471106688, + 166859587.0 + ], + [ + 156.120166450827, + 7207510907.0 + ], + [ + 156.127862778166, + 41072907.0 + ], + [ + 157.097093417462, + 32026839.0 + ], + [ + 157.121496619714, + 926586633.0 + ], + [ + 158.099385920317, + 12616679.0 + ], + [ + 158.124946605491, + 234352340.0 + ], + [ + 160.097096389934, + 45502811.0 + ], + [ + 164.094075508998, + 34423231.0 + ], + [ + 165.084107046349, + 8145865.0 + ], + [ + 166.079422233971, + 178017216.0 + ], + [ + 166.104685302363, + 80292109.0 + ], + [ + 167.07871269313, + 4507534.0 + ], + [ + 167.082828184413, + 13060281.0 + ], + [ + 167.099713290459, + 33540976.0 + ], + [ + 168.058648244495, + 5700201.0 + ], + [ + 168.083785856497, + 48614668.0 + ], + [ + 170.082445253861, + 28135897.0 + ], + [ + 170.099553031307, + 28093003.0 + ], + [ + 174.076517369154, + 49839977.0 + ], + [ + 174.103640753562, + 66052643.0 + ], + [ + 174.112663155196, + 5611399476.0 + ], + [ + 175.112170691358, + 833424254.0 + ], + [ + 176.109466908977, + 366520262.0 + ], + [ + 176.115493491049, + 47516513.0 + ], + [ + 184.09719460417, + 42599922.0 + ], + [ + 186.112626331526, + 117291912.0 + ], + [ + 187.108107044473, + 22347464.0 + ], + [ + 194.0743897508, + 8637337.0 + ], + [ + 198.113011436307, + 16774760.0 + ], + [ + 200.128530660802, + 474547422.0 + ], + [ + 201.076108377723, + 46006626.0 + ], + [ + 201.127096169995, + 52130161.0 + ], + [ + 202.071563374098, + 11705583.0 + ], + [ + 202.125165445139, + 33637559.0 + ], + [ + 208.08987892552, + 12797967.0 + ], + [ + 211.10767888855, + 43890336.0 + ], + [ + 212.12878309912, + 45875600.0 + ], + [ + 213.13636807691, + 35030810.0 + ], + [ + 214.107807984073, + 285748748.0 + ], + [ + 215.091931295473, + 234180262.0 + ], + [ + 215.110674585538, + 36705109.0 + ], + [ + 216.104580934199, + 20836364.0 + ], + [ + 223.108076558568, + 11023160.0 + ], + [ + 225.123655999268, + 36876138.0 + ], + [ + 226.13153622958, + 230503051.0 + ], + [ + 227.13043943876, + 10085174.0 + ], + [ + 228.123249098843, + 71535895.0 + ], + [ + 228.159905893646, + 362434420.0 + ], + [ + 229.161937176139, + 38367663.0 + ], + [ + 230.11510202532, + 1523196176.0 + ], + [ + 230.139090546109, + 293710971.0 + ], + [ + 230.156245628046, + 45899538.0 + ], + [ + 231.116370377997, + 120829979.0 + ], + [ + 238.119217265137, + 947506152.0 + ], + [ + 239.121427840401, + 63610601.0 + ], + [ + 239.139249070531, + 39299143.0 + ], + [ + 240.099210617648, + 7249600.0 + ], + [ + 240.115927718166, + 52952233.0 + ], + [ + 240.123288794265, + 76462964.0 + ], + [ + 241.118888018358, + 41168985.0 + ], + [ + 243.170568177597, + 125330108.0 + ], + [ + 244.154610797799, + 67993804.0 + ], + [ + 254.129501750287, + 22468081.0 + ], + [ + 254.15027250779, + 3541758949.0 + ], + [ + 254.166344878179, + 23375802.0 + ], + [ + 255.134464422483, + 9943127.0 + ], + [ + 255.153455142685, + 389823786.0 + ], + [ + 255.17059633608, + 62094050.0 + ], + [ + 256.146875761737, + 243800132.0 + ], + [ + 257.113547269649, + 157019561.0 + ], + [ + 257.15089582724, + 26466261.0 + ], + [ + 267.116330800132, + 19910509.0 + ], + [ + 272.149988875225, + 105632286.0 + ], + [ + 273.158421055509, + 86183840.0 + ], + [ + 274.146840544661, + 38353426.0 + ], + [ + 302.178660705055, + 15925694.0 + ], + [ + 304.15803854925, + 24147305.0 + ], + [ + 313.158276970897, + 15473630.0 + ], + [ + 317.225363435622, + 262506151.0 + ], + [ + 318.226361789138, + 56804918.0 + ], + [ + 319.222337550035, + 23286345.0 + ], + [ + 328.168552290245, + 125300682.0 + ], + [ + 329.189024733197, + 158066255.0 + ], + [ + 338.153719073072, + 54058937.0 + ], + [ + 339.154593618751, + 14921199.0 + ], + [ + 356.163893265203, + 202635184.0 + ], + [ + 357.165536021859, + 53046367.0 + ], + [ + 358.15756032522, + 10878972.0 + ], + [ + 371.186890075188, + 108573235.0 + ], + [ + 372.188435718142, + 25975848.0 + ] + ] + }, + { + "ionmode": "negative", + "spectrumtype": "Centroid", + "num_peaks": "37", + "compound_name": "C032", + "retention_time": 293.8, + "retention_index": 1930.208333, + "peaks_json": [ + [ + 77.0385700377892, + 5323543.0 + ], + [ + 97.0284464523265, + 17181168.0 + ], + [ + 101.057276691524, + 24373530.0 + ], + [ + 101.061050318588, + 23362152.0 + ], + [ + 102.0545547641, + 18000207.0 + ], + [ + 107.049178092153, + 5259667.0 + ], + [ + 117.056256394175, + 19331208.0 + ], + [ + 119.049208444226, + 6556810.0 + ], + [ + 135.062499714989, + 46031035.0 + ], + [ + 144.053477738533, + 13635725.0 + ], + [ + 161.041476402708, + 11508318.0 + ], + [ + 169.079018375922, + 18215238.0 + ], + [ + 175.055505897625, + 9113762.0 + ], + [ + 176.052466278487, + 24452258.0 + ], + [ + 179.052334497828, + 3213462.0 + ], + [ + 180.090606856118, + 23492333.0 + ], + [ + 184.087743496986, + 9633402.0 + ], + [ + 193.067673166181, + 17520968.0 + ], + [ + 218.07617589558, + 9295248.0 + ], + [ + 218.090165214098, + 45345145.0 + ], + [ + 221.102841025724, + 24047780.0 + ], + [ + 248.091817520042, + 9584686.0 + ], + [ + 250.071128737698, + 39717545.0 + ], + [ + 264.123968255395, + 30111084.0 + ], + [ + 265.103712182846, + 7436142.0 + ], + [ + 265.107288629308, + 75402743.0 + ], + [ + 266.111080001919, + 24900167.0 + ], + [ + 267.086687778924, + 32556612.0 + ], + [ + 268.129715772248, + 30785623.0 + ], + [ + 282.159255908762, + 17786888.0 + ], + [ + 283.154778825553, + 21397685.0 + ], + [ + 296.160515979017, + 12792658.0 + ], + [ + 305.105780505281, + 19382666.0 + ], + [ + 321.153363611387, + 47305902.0 + ], + [ + 329.141929921441, + 15317245.0 + ], + [ + 332.158873244121, + 13684549.0 + ], + [ + 421.207975743072, + 24226802.0 + ] + ] + }, + { + "ionmode": "negative", + "spectrumtype": "Centroid", + "num_peaks": "33", + "compound_name": "C039", + "retention_time": 294.04, + "retention_index": 1931.458333, + "peaks_json": [ + [ + 70.0371775180723, + 9802034.0 + ], + [ + 79.0542666937278, + 8688980.0 + ], + [ + 89.0386794726954, + 11620255.0 + ], + [ + 91.0542504618771, + 30947093.0 + ], + [ + 100.057744254947, + 496769873.0 + ], + [ + 115.054168772455, + 6832970.0 + ], + [ + 118.065786334856, + 15147158.0 + ], + [ + 130.031878160532, + 72453339.0 + ], + [ + 147.02636157237, + 5271163.0 + ], + [ + 151.05716747583, + 7189660.0 + ], + [ + 159.094722405838, + 132067111.0 + ], + [ + 163.096954971874, + 92944620.0 + ], + [ + 165.073061690929, + 21387568.0 + ], + [ + 171.047209275619, + 17771318.0 + ], + [ + 183.083656577519, + 22405730.0 + ], + [ + 195.094697043323, + 12237813.0 + ], + [ + 218.102502561969, + 5983687580.0 + ], + [ + 280.154644213041, + 824926354.0 + ], + [ + 281.157982765931, + 132165993.0 + ], + [ + 282.15088194224, + 50345725.0 + ], + [ + 283.117879745799, + 11305583.0 + ], + [ + 292.116310171817, + 28849929.0 + ], + [ + 314.123625565021, + 14770799.0 + ], + [ + 319.157013077887, + 520878103.0 + ], + [ + 331.157793066718, + 48572665.0 + ], + [ + 333.136698745019, + 225287147.0 + ], + [ + 334.137621195451, + 65125521.0 + ], + [ + 335.132556913122, + 37587085.0 + ], + [ + 354.1735334822, + 259207371.0 + ], + [ + 355.175653733993, + 74511530.0 + ], + [ + 366.136938125334, + 8687761.0 + ], + [ + 382.167954545109, + 54003502.0 + ], + [ + 383.170213072623, + 13715188.0 + ] + ] + }, + { + "ionmode": "negative", + "spectrumtype": "Centroid", + "num_peaks": "37", + "compound_name": "C033", + "retention_time": 308.58, + "retention_index": 2007.666667, + "peaks_json": [ + [ + 73.531605989471, + 771447.0 + ], + [ + 88.2802088536002, + 2354610.0 + ], + [ + 88.2818766644288, + 646520.0 + ], + [ + 92.0363412263476, + 2328206.0 + ], + [ + 221.067303451741, + 3755641.0 + ], + [ + 222.051669040714, + 10524048.0 + ], + [ + 237.061565171865, + 687333.0 + ], + [ + 238.083098637492, + 8557483.0 + ], + [ + 240.062245509132, + 10178596.0 + ], + [ + 256.093861318806, + 17484094.0 + ], + [ + 265.057118076144, + 9145518.0 + ], + [ + 266.058334909219, + 1732081.0 + ], + [ + 269.101188102132, + 9654992.0 + ], + [ + 278.101525992935, + 22792825.0 + ], + [ + 279.072861058162, + 5897290.0 + ], + [ + 279.108770697625, + 36753278.0 + ], + [ + 280.081173889904, + 6128749.0 + ], + [ + 280.107485275548, + 8521895.0 + ], + [ + 281.087787944372, + 4837816.0 + ], + [ + 281.105519178582, + 9807942.0 + ], + [ + 282.091190977393, + 3649387.0 + ], + [ + 283.084961315329, + 15684056.0 + ], + [ + 294.132890613133, + 55588073.0 + ], + [ + 295.103547633807, + 43574953.0 + ], + [ + 311.081455573088, + 1326825.0 + ], + [ + 337.096419323323, + 6588349.0 + ], + [ + 338.09676853852, + 13272175.0 + ], + [ + 339.09323718716, + 999466.0 + ], + [ + 353.127560017149, + 144550661.0 + ], + [ + 354.128795201405, + 49424632.0 + ], + [ + 355.122537504109, + 47330949.0 + ], + [ + 370.149102508131, + 10849913.0 + ], + [ + 371.138589402205, + 14600447.0 + ], + [ + 372.141582293114, + 4502669.0 + ], + [ + 411.142649067185, + 2314906.0 + ], + [ + 412.144697958491, + 466093.0 + ], + [ + 480.136478938358, + 1216442.0 + ] + ] + }, + { + "ionmode": "negative", + "spectrumtype": "Centroid", + "num_peaks": "135", + "compound_name": "C003", + "retention_time": 319.68, + "retention_index": 2069.333333, + "peaks_json": [ + [ + 79.7880892478518, + 18841042.0 + ], + [ + 81.0447736395215, + 11849310.0 + ], + [ + 82.0287915205732, + 8641431.0 + ], + [ + 83.049137600019, + 33038328.0 + ], + [ + 84.0525192390775, + 7478871.0 + ], + [ + 87.0553285125512, + 74200004.0 + ], + [ + 89.0417142929142, + 74233823.0 + ], + [ + 90.0370022508945, + 13992895.0 + ], + [ + 91.0210436941179, + 2390862.0 + ], + [ + 93.044785299243, + 7452819.0 + ], + [ + 94.0525975127288, + 10453244.0 + ], + [ + 96.0444253536972, + 10903036.0 + ], + [ + 99.0553397906279, + 10231908.0 + ], + [ + 105.044808242391, + 6408829.0 + ], + [ + 107.052294660788, + 6242866.0 + ], + [ + 109.039650121962, + 5568695.0 + ], + [ + 110.047462837666, + 5061668.0 + ], + [ + 111.055323802391, + 5873056.0 + ], + [ + 112.039298026444, + 3965753.0 + ], + [ + 112.063146344341, + 6515958.0 + ], + [ + 113.052882942859, + 8276419.0 + ], + [ + 113.070935069309, + 6091506.0 + ], + [ + 116.06489332999, + 7651769.0 + ], + [ + 117.052272989142, + 3424764.0 + ], + [ + 119.060398059581, + 5015688.0 + ], + [ + 123.055298722957, + 6914458.0 + ], + [ + 126.036934304886, + 7725659.0 + ], + [ + 127.068555548084, + 6308443.0 + ], + [ + 129.036692025662, + 122379411.0 + ], + [ + 129.065799497037, + 22459026.0 + ], + [ + 129.072869578599, + 357742590.0 + ], + [ + 129.084157333304, + 8540678.0 + ], + [ + 130.068355771428, + 19512498.0 + ], + [ + 130.072660895986, + 17001807.0 + ], + [ + 130.076400507348, + 21643851.0 + ], + [ + 131.076042114677, + 42394426.0 + ], + [ + 132.075235945687, + 15098771.0 + ], + [ + 132.083789835617, + 26794170.0 + ], + [ + 137.070988883611, + 9859706.0 + ], + [ + 138.05493224095, + 3165654.0 + ], + [ + 139.051175003371, + 7069320.0 + ], + [ + 141.047778003792, + 23946731.0 + ], + [ + 141.065923570004, + 9330027.0 + ], + [ + 142.055705069575, + 6974963.0 + ], + [ + 144.08382621206, + 24138104.0 + ], + [ + 152.052612709208, + 12445682.0 + ], + [ + 153.047862201653, + 13551007.0 + ], + [ + 153.06050104986, + 5683251.0 + ], + [ + 154.031798596314, + 9702495.0 + ], + [ + 154.068135836281, + 22462918.0 + ], + [ + 155.063488378907, + 17345256.0 + ], + [ + 157.067778706704, + 305000842.0 + ], + [ + 157.079041955576, + 23421863.0 + ], + [ + 158.063049350607, + 79873894.0 + ], + [ + 158.071192154163, + 24230537.0 + ], + [ + 158.087223744981, + 44233946.0 + ], + [ + 159.066220496597, + 14412715.0 + ], + [ + 159.094678886574, + 63040570.0 + ], + [ + 167.063455325892, + 21288707.0 + ], + [ + 169.079013983553, + 42107910.0 + ], + [ + 170.063237400093, + 16300891.0 + ], + [ + 175.083575347646, + 36260729.0 + ], + [ + 178.068296395536, + 5176174.0 + ], + [ + 179.081486447783, + 7029930.0 + ], + [ + 180.047488487863, + 6887272.0 + ], + [ + 181.079036591706, + 29074392.0 + ], + [ + 182.087014052977, + 13760713.0 + ], + [ + 182.099591005081, + 6217729.0 + ], + [ + 184.078890320729, + 22831122.0 + ], + [ + 185.110259256924, + 10498695.0 + ], + [ + 186.094277657113, + 33629523.0 + ], + [ + 191.072955515118, + 17861044.0 + ], + [ + 194.099507858777, + 7280353.0 + ], + [ + 195.09471415495, + 25188698.0 + ], + [ + 196.078795602271, + 6238390.0 + ], + [ + 196.102396694031, + 10925562.0 + ], + [ + 199.08955397795, + 9152031.0 + ], + [ + 201.105247648349, + 119861528.0 + ], + [ + 201.112359610286, + 31839556.0 + ], + [ + 205.107609165375, + 288674074.0 + ], + [ + 206.107497510189, + 35502636.0 + ], + [ + 207.09499264929, + 14009572.0 + ], + [ + 207.103984365352, + 24028098.0 + ], + [ + 209.11035836202, + 11298196.0 + ], + [ + 210.094325451895, + 13575347.0 + ], + [ + 211.089848595549, + 23856594.0 + ], + [ + 212.097009756898, + 13775311.0 + ], + [ + 213.105228486782, + 73929890.0 + ], + [ + 219.09527736534, + 8505195.0 + ], + [ + 221.074300407885, + 14508487.0 + ], + [ + 225.105533091326, + 19016199.0 + ], + [ + 233.102475979575, + 15389167.0 + ], + [ + 242.10246806473, + 19687380.0 + ], + [ + 242.126657609235, + 11066324.0 + ], + [ + 243.134206462776, + 50646552.0 + ], + [ + 244.119452816047, + 30022076.0 + ], + [ + 245.114820894281, + 11088338.0 + ], + [ + 254.102870594529, + 5350655.0 + ], + [ + 255.134441237269, + 46732255.0 + ], + [ + 269.113908264442, + 46534893.0 + ], + [ + 270.134437529958, + 7090136.0 + ], + [ + 271.128972048701, + 37425633.0 + ], + [ + 273.144669229945, + 9722721.0 + ], + [ + 274.128730992046, + 139451474.0 + ], + [ + 275.131908166958, + 15282348.0 + ], + [ + 284.113416878425, + 8739042.0 + ], + [ + 284.137011207473, + 19427028.0 + ], + [ + 301.139887685895, + 13069124.0 + ], + [ + 303.156554156078, + 27321286.0 + ], + [ + 309.144715592211, + 11863564.0 + ], + [ + 315.155169787866, + 65230453.0 + ], + [ + 319.157101342607, + 733557628.0 + ], + [ + 320.158352325734, + 176280305.0 + ], + [ + 321.153241677135, + 74811478.0 + ], + [ + 322.157191869663, + 33601762.0 + ], + [ + 327.155355207603, + 17725445.0 + ], + [ + 333.166397555812, + 53890077.0 + ], + [ + 334.168322787397, + 15415305.0 + ], + [ + 360.184205186806, + 23337977.0 + ], + [ + 374.163526061853, + 21552675.0 + ], + [ + 399.195205285978, + 19867111.0 + ], + [ + 401.174241468972, + 35504809.0 + ], + [ + 417.205717817748, + 23250105.0 + ], + [ + 417.241711757457, + 19573381.0 + ], + [ + 418.207654920137, + 17403027.0 + ], + [ + 418.243205616146, + 12152742.0 + ], + [ + 475.229231161579, + 2756806.0 + ], + [ + 489.245871828029, + 38098072.0 + ], + [ + 490.247019499098, + 8845886.0 + ], + [ + 491.244269926889, + 10775524.0 + ], + [ + 523.250368109965, + 33514393.0 + ], + [ + 579.297280589764, + 6860747.0 + ], + [ + 595.292757936577, + 18386300.0 + ], + [ + 596.292128391308, + 11382024.0 + ], + [ + 597.290217290809, + 5672650.0 + ] + ] + }, + { + "ionmode": "negative", + "spectrumtype": "Centroid", + "num_peaks": "33", + "compound_name": "C040", + "retention_time": 321.31, + "retention_index": 2078.388889, + "peaks_json": [ + [ + 86.0600682921472, + 9381159.0 + ], + [ + 95.0603938490297, + 15521059.0 + ], + [ + 97.0397339680025, + 24014067.0 + ], + [ + 101.041727191915, + 11405177.0 + ], + [ + 109.076031398849, + 6450381.0 + ], + [ + 110.060064337551, + 4270169.0 + ], + [ + 114.054970932673, + 26844038.0 + ], + [ + 116.052581648017, + 64632103.0 + ], + [ + 127.057390248286, + 25205024.0 + ], + [ + 143.063465628786, + 15227989.0 + ], + [ + 153.066212511408, + 20308902.0 + ], + [ + 155.052193908908, + 11192129.0 + ], + [ + 171.094683162695, + 145870739.0 + ], + [ + 173.086678279934, + 138408757.0 + ], + [ + 179.063456376317, + 25151325.0 + ], + [ + 185.07395505389, + 10245677.0 + ], + [ + 189.105132424236, + 17876612.0 + ], + [ + 194.089437340891, + 11945652.0 + ], + [ + 204.1102479839, + 32749740.0 + ], + [ + 207.032182874338, + 216347643.0 + ], + [ + 212.073668395226, + 6004502.0 + ], + [ + 223.088883694464, + 20724810.0 + ], + [ + 227.121667702625, + 16834252.0 + ], + [ + 235.100064731668, + 15241152.0 + ], + [ + 243.114688975684, + 96867894.0 + ], + [ + 255.11588382923, + 27970144.0 + ], + [ + 259.141882711861, + 14063033.0 + ], + [ + 260.113279665034, + 10908440.0 + ], + [ + 285.144932643761, + 43021732.0 + ], + [ + 286.128932061527, + 13523103.0 + ], + [ + 286.148425364417, + 16693436.0 + ], + [ + 313.139639980503, + 6608351.0 + ], + [ + 375.195189950703, + 13408933.0 + ] + ] + }, + { + "ionmode": "negative", + "spectrumtype": "Centroid", + "num_peaks": "31", + "compound_name": "C043", + "retention_time": 322.55, + "retention_index": 2085.277778, + "peaks_json": [ + [ + 156.059933874872, + 8912861.0 + ], + [ + 177.039648677453, + 4799821.0 + ], + [ + 181.115563600531, + 7195900.0 + ], + [ + 193.09487906926, + 15763835.0 + ], + [ + 200.09747430305, + 23843031.0 + ], + [ + 231.116037759149, + 39959069.0 + ], + [ + 271.118058631062, + 26038024.0 + ], + [ + 280.166266545075, + 7691084.0 + ], + [ + 289.110428902479, + 16656379.0 + ], + [ + 320.145969537816, + 211414148.0 + ], + [ + 322.141612926358, + 22208031.0 + ], + [ + 331.157608063169, + 11160482.0 + ], + [ + 353.091465715207, + 23781118.0 + ], + [ + 366.135657911069, + 13102339.0 + ], + [ + 367.143453851581, + 69977117.0 + ], + [ + 379.161056373234, + 27830735.0 + ], + [ + 382.168034222366, + 63631531.0 + ], + [ + 383.168988095274, + 19107154.0 + ], + [ + 384.162965662993, + 9508332.0 + ], + [ + 394.178333716989, + 15610593.0 + ], + [ + 419.192353431449, + 38878069.0 + ], + [ + 420.193524293788, + 20283156.0 + ], + [ + 442.162856005418, + 77198856.0 + ], + [ + 443.158896747995, + 35519451.0 + ], + [ + 455.178042324859, + 9719421.0 + ], + [ + 456.186266752889, + 95734993.0 + ], + [ + 457.187818940189, + 37674463.0 + ], + [ + 458.182648048279, + 18615642.0 + ], + [ + 507.225806261072, + 36709055.0 + ], + [ + 508.226752580767, + 23206243.0 + ], + [ + 509.224447477455, + 20751399.0 + ] + ] + }, + { + "ionmode": "negative", + "spectrumtype": "Centroid", + "num_peaks": "14", + "compound_name": "C106", + "retention_time": 327.31, + "retention_index": 2113.024691, + "peaks_json": [ + [ + 107.060453875425, + 16786624.0 + ], + [ + 108.031759954569, + 1145857.0 + ], + [ + 126.078753273933, + 6569465.0 + ], + [ + 140.106992964576, + 9610555.0 + ], + [ + 223.16234404227, + 2833124.0 + ], + [ + 315.179147857279, + 10357531.0 + ], + [ + 342.191499357712, + 22669547.0 + ], + [ + 343.195452147673, + 11955585.0 + ], + [ + 352.14363537673, + 164050830.0 + ], + [ + 353.195131688136, + 9878669.0 + ], + [ + 412.227603861564, + 2097760.0 + ], + [ + 431.14909170791, + 2788721.0 + ], + [ + 431.256719028879, + 8035505.0 + ], + [ + 471.251586123075, + 1314345.0 + ] + ] + }, + { + "ionmode": "negative", + "spectrumtype": "Centroid", + "num_peaks": "28", + "compound_name": "C048", + "retention_time": 332.6, + "retention_index": 2145.679012, + "peaks_json": [ + [ + 72.5340064435056, + 602653.0 + ], + [ + 81.5458075142691, + 748715.0 + ], + [ + 132.549815754799, + 692988.0 + ], + [ + 170.086332975955, + 14785949.0 + ], + [ + 209.146835381513, + 5815023.0 + ], + [ + 249.09266209649, + 6128782.0 + ], + [ + 265.10006445182, + 42029006.0 + ], + [ + 280.122070170931, + 10233102.0 + ], + [ + 298.129092428406, + 4634830.0 + ], + [ + 312.192410839247, + 3728981.0 + ], + [ + 326.189386870785, + 60628380.0 + ], + [ + 365.164412462921, + 15415134.0 + ], + [ + 380.187494204804, + 6008176.0 + ], + [ + 381.19028863997, + 4661698.0 + ], + [ + 389.247712861929, + 1064591.0 + ], + [ + 389.265859120232, + 2982934.0 + ], + [ + 390.266611167546, + 1275499.0 + ], + [ + 401.210234296709, + 11323028.0 + ], + [ + 402.208423769061, + 9147276.0 + ], + [ + 407.175441272852, + 9382473.0 + ], + [ + 428.20358106623, + 17386556.0 + ], + [ + 429.204289307621, + 8328453.0 + ], + [ + 430.199491300068, + 7298945.0 + ], + [ + 463.284669340964, + 6008338.0 + ], + [ + 477.244130747149, + 11018691.0 + ], + [ + 478.247323567868, + 8304980.0 + ], + [ + 479.242460163612, + 13437070.0 + ], + [ + 568.243094623967, + 1152688.0 + ] + ] + }, + { + "ionmode": "negative", + "spectrumtype": "Centroid", + "num_peaks": "37", + "compound_name": "C031", + "retention_time": 343.13, + "retention_index": 2209.611111, + "peaks_json": [ + [ + 72.7865025490946, + 3119452.0 + ], + [ + 84.0570125020815, + 10351640.0 + ], + [ + 96.0569661170095, + 2101245.0 + ], + [ + 96.0933491830713, + 8713172.0 + ], + [ + 115.05421543577, + 2196595.0 + ], + [ + 129.056845534746, + 17608689.0 + ], + [ + 130.066123207302, + 20961857.0 + ], + [ + 143.031168061935, + 1238230.0 + ], + [ + 156.02646872089, + 2359707.0 + ], + [ + 170.041790350486, + 9668481.0 + ], + [ + 182.042138540521, + 1578868.0 + ], + [ + 187.081147591519, + 10230195.0 + ], + [ + 190.104681372046, + 18745425.0 + ], + [ + 191.10831419311, + 24334094.0 + ], + [ + 198.071978866131, + 4511635.0 + ], + [ + 199.081355814471, + 1538475.0 + ], + [ + 200.085103935158, + 378722.0 + ], + [ + 200.089020900464, + 36174698.0 + ], + [ + 202.09361267595, + 12120104.0 + ], + [ + 202.104399178954, + 1496153674.0 + ], + [ + 202.123405237656, + 6884529.0 + ], + [ + 203.108034494641, + 185788584.0 + ], + [ + 204.112019482859, + 10298841.0 + ], + [ + 228.031146874981, + 17202036.0 + ], + [ + 291.150224848427, + 252295104.0 + ], + [ + 292.14944436683, + 42884849.0 + ], + [ + 303.171143784156, + 22701791.0 + ], + [ + 315.135057127894, + 26685169.0 + ], + [ + 339.271102342351, + 5201728.0 + ], + [ + 340.274555519105, + 1187572.0 + ], + [ + 357.281508371165, + 1404552.0 + ], + [ + 378.173284553302, + 10451091.0 + ], + [ + 378.191794242698, + 7062388.0 + ], + [ + 386.21095819071, + 8210209.0 + ], + [ + 405.185483504135, + 9722900.0 + ], + [ + 408.094303631496, + 1224219.0 + ], + [ + 415.227090004689, + 8222201.0 + ] + ] + }, + { + "ionmode": "negative", + "spectrumtype": "Centroid", + "num_peaks": "43", + "compound_name": "C023", + "retention_time": 350.31, + "retention_index": 2249.5, + "peaks_json": [ + [ + 77.7885574396821, + 1590119.0 + ], + [ + 124.075788278623, + 5681187.0 + ], + [ + 125.083506885518, + 5177663.0 + ], + [ + 144.047612810238, + 5133252.0 + ], + [ + 166.073706194287, + 3707793.0 + ], + [ + 181.079090288901, + 19322318.0 + ], + [ + 195.094738008829, + 17210348.0 + ], + [ + 197.110298763064, + 33071661.0 + ], + [ + 198.113793195862, + 4728406.0 + ], + [ + 209.074856013102, + 30425501.0 + ], + [ + 222.081884374246, + 20934434.0 + ], + [ + 222.105547760039, + 34080322.0 + ], + [ + 225.105381556765, + 43875541.0 + ], + [ + 226.10999825976, + 5271837.0 + ], + [ + 236.085093344827, + 5629641.0 + ], + [ + 250.100377911659, + 17847527.0 + ], + [ + 252.027456629912, + 1280764.0 + ], + [ + 268.058077173001, + 804408.0 + ], + [ + 284.089633213583, + 23032355.0 + ], + [ + 294.104467454403, + 17022037.0 + ], + [ + 296.089123702051, + 15944328.0 + ], + [ + 308.089752425178, + 1381989.0 + ], + [ + 311.160339268322, + 110100448.0 + ], + [ + 312.162791273021, + 14416832.0 + ], + [ + 322.104907894833, + 3119179.0 + ], + [ + 324.066773859332, + 589405.0 + ], + [ + 336.155480659395, + 24224181.0 + ], + [ + 337.163122984553, + 16293373.0 + ], + [ + 340.097839296447, + 2734342.0 + ], + [ + 340.149205503343, + 18352504.0 + ], + [ + 341.152768689947, + 10213101.0 + ], + [ + 356.129478542785, + 45440125.0 + ], + [ + 368.092935453573, + 2180163.0 + ], + [ + 371.129225115983, + 18114648.0 + ], + [ + 372.129927984702, + 7143897.0 + ], + [ + 386.103116306562, + 1141137.0 + ], + [ + 426.135464427951, + 3630137.0 + ], + [ + 458.143591165157, + 3108388.0 + ], + [ + 459.144017929584, + 899107.0 + ], + [ + 502.204686596231, + 8626039.0 + ], + [ + 504.203250053874, + 3671689.0 + ], + [ + 604.221538169222, + 1054387.0 + ], + [ + 605.223365106083, + 750123.0 + ] + ] + }, + { + "ionmode": "negative", + "spectrumtype": "Centroid", + "num_peaks": "52", + "compound_name": "C017", + "retention_time": 363.28, + "retention_index": 2321.555556, + "peaks_json": [ + [ + 71.5249297468395, + 246824.0 + ], + [ + 72.0444156740603, + 1726774.0 + ], + [ + 96.0444072131039, + 11266100.0 + ], + [ + 112.039308708706, + 6790422.0 + ], + [ + 113.047087267754, + 595753.0 + ], + [ + 138.054901673707, + 1710118.0 + ], + [ + 152.034126557822, + 21633027.0 + ], + [ + 156.023701807881, + 1967786.0 + ], + [ + 160.039220578349, + 32923367.0 + ], + [ + 164.034044369769, + 499581.0 + ], + [ + 166.050528490317, + 6718530.0 + ], + [ + 168.059981182251, + 4640395.0 + ], + [ + 178.04953633373, + 8240390.0 + ], + [ + 186.094306390545, + 25321594.0 + ], + [ + 187.097681648484, + 6160124.0 + ], + [ + 199.065318185637, + 8233103.0 + ], + [ + 200.04959610159, + 6582750.0 + ], + [ + 207.047215024998, + 11624832.0 + ], + [ + 209.062482948667, + 4620342.0 + ], + [ + 228.104835108508, + 12976891.0 + ], + [ + 234.058024007269, + 4152098.0 + ], + [ + 235.041774349505, + 9911154.0 + ], + [ + 236.073540813578, + 3485184.0 + ], + [ + 238.053507699979, + 3142392.0 + ], + [ + 242.114336943818, + 20725836.0 + ], + [ + 251.073039314037, + 4069211.0 + ], + [ + 252.068681412175, + 4503979.0 + ], + [ + 262.106485915524, + 7277480.0 + ], + [ + 263.108393668682, + 3276005.0 + ], + [ + 270.073861516055, + 5128172.0 + ], + [ + 283.082109287145, + 12423548.0 + ], + [ + 286.104988585487, + 39154375.0 + ], + [ + 287.107464137544, + 10058759.0 + ], + [ + 294.079077738347, + 832223.0 + ], + [ + 302.111577044952, + 2758207.0 + ], + [ + 324.10782685991, + 1874408.0 + ], + [ + 325.091831782177, + 2035733.0 + ], + [ + 333.122988617868, + 4182643.0 + ], + [ + 339.155423098214, + 20744911.0 + ], + [ + 349.103055195824, + 238665.0 + ], + [ + 366.118429355055, + 3199120.0 + ], + [ + 374.14466736748, + 4720531.0 + ], + [ + 384.128590697433, + 3181947.0 + ], + [ + 397.131397320935, + 5250056.0 + ], + [ + 411.169866084604, + 1673162.0 + ], + [ + 462.216349668248, + 6932026.0 + ], + [ + 474.17880037619, + 2245645.0 + ], + [ + 475.181385923857, + 2942038.0 + ], + [ + 481.194310772398, + 481103.0 + ], + [ + 564.229867412985, + 1096065.0 + ], + [ + 565.232671046918, + 455344.0 + ], + [ + 566.230541338632, + 549961.0 + ] + ] + }, + { + "ionmode": "negative", + "spectrumtype": "Centroid", + "num_peaks": "36", + "compound_name": "C035", + "retention_time": 419.04, + "retention_index": 2687.619048, + "peaks_json": [ + [ + 95.0603974165688, + 32407725.0 + ], + [ + 96.0682831727683, + 18886041.0 + ], + [ + 109.076038591831, + 7982766.0 + ], + [ + 188.128421865281, + 16057927.0 + ], + [ + 195.094898298977, + 19148777.0 + ], + [ + 199.126238521047, + 6978513.0 + ], + [ + 204.099626323395, + 456431665.0 + ], + [ + 205.098899425485, + 31710600.0 + ], + [ + 207.131269678805, + 1766648.0 + ], + [ + 208.102696883827, + 8646753.0 + ], + [ + 209.110448313553, + 15791517.0 + ], + [ + 219.094951156149, + 7933252.0 + ], + [ + 222.118247897013, + 9312287.0 + ], + [ + 224.121505558916, + 9523093.0 + ], + [ + 227.127097239983, + 9458739.0 + ], + [ + 233.110208428279, + 8712578.0 + ], + [ + 235.126196735619, + 11049396.0 + ], + [ + 243.122924475103, + 38841337.0 + ], + [ + 245.066317789903, + 31579845.0 + ], + [ + 262.137112258936, + 6121680.0 + ], + [ + 271.118026464116, + 33196335.0 + ], + [ + 323.184126924107, + 11429234.0 + ], + [ + 331.157780054126, + 26531872.0 + ], + [ + 361.168017007879, + 75479202.0 + ], + [ + 362.169988150521, + 20893295.0 + ], + [ + 363.164412931753, + 17536320.0 + ], + [ + 404.173578579216, + 14430179.0 + ], + [ + 448.200200932766, + 16691765.0 + ], + [ + 449.202614049514, + 12609750.0 + ], + [ + 526.301181556855, + 5373746.0 + ], + [ + 528.299310062466, + 5674753.0 + ], + [ + 606.30762070488, + 4480742.0 + ], + [ + 607.310524726956, + 5466162.0 + ], + [ + 621.33034309982, + 10593067.0 + ], + [ + 622.333291642746, + 5309767.0 + ], + [ + 623.329947150646, + 3299604.0 + ] + ] + }, + { + "ionmode": "negative", + "spectrumtype": "Centroid", + "num_peaks": "28", + "compound_name": "C047", + "retention_time": 422.18, + "retention_index": 2713.859649, + "peaks_json": [ + [ + 84.0808191171686, + 103468958.0 + ], + [ + 88.0577475337021, + 8848518.0 + ], + [ + 98.0964571576452, + 16061374.0 + ], + [ + 99.0998078996579, + 2174349.0 + ], + [ + 100.00327941202, + 7260138.0 + ], + [ + 112.112091323483, + 16111434.0 + ], + [ + 118.104687668833, + 2169177.0 + ], + [ + 139.068634728094, + 7008898.0 + ], + [ + 155.107952200175, + 30701320.0 + ], + [ + 155.112350628434, + 8291470.0 + ], + [ + 183.13107483676, + 16644478.0 + ], + [ + 185.146721109425, + 3122275.0 + ], + [ + 197.146708574463, + 2805993.0 + ], + [ + 203.139197668849, + 3424101.0 + ], + [ + 215.140027552841, + 9165781.0 + ], + [ + 229.155358701312, + 22347634.0 + ], + [ + 244.178463814469, + 1523884.0 + ], + [ + 257.186632571696, + 16541112.0 + ], + [ + 258.189911048901, + 4297129.0 + ], + [ + 271.201952016643, + 4903824.0 + ], + [ + 273.217586753219, + 5116647.0 + ], + [ + 301.194683298178, + 5009860.0 + ], + [ + 372.267671753689, + 7130700.0 + ], + [ + 373.175782428382, + 9590811.0 + ], + [ + 374.181671825121, + 13597700.0 + ], + [ + 388.299098027846, + 1856218.0 + ], + [ + 547.389445054236, + 2088026.0 + ], + [ + 548.391059375424, + 1164631.0 + ] + ] + }, + { + "ionmode": "negative", + "spectrumtype": "Centroid", + "num_peaks": "40", + "compound_name": "C024", + "retention_time": 424.04, + "retention_index": 2730.175439, + "peaks_json": [ + [ + 82.0651263569676, + 25308880.0 + ], + [ + 92.9923118680449, + 16012167.0 + ], + [ + 94.0651723611115, + 18262450.0 + ], + [ + 106.894778739843, + 8499083.0 + ], + [ + 108.892755028855, + 10025072.0 + ], + [ + 108.910464238813, + 10018665.0 + ], + [ + 110.042100519649, + 5719833.0 + ], + [ + 110.908368345928, + 10546721.0 + ], + [ + 113.065488251705, + 3653171.0 + ], + [ + 146.117107655767, + 32728599.0 + ], + [ + 154.068046860701, + 10256673.0 + ], + [ + 167.099734800349, + 27569474.0 + ], + [ + 174.10381124341, + 10875667.0 + ], + [ + 174.112715553449, + 1374226795.0 + ], + [ + 175.112210626881, + 186301499.0 + ], + [ + 176.109484907921, + 77341701.0 + ], + [ + 176.115627055979, + 11947090.0 + ], + [ + 183.14363558598, + 3122862.0 + ], + [ + 198.113272140702, + 5672910.0 + ], + [ + 202.14398863116, + 5224970.0 + ], + [ + 211.162373182354, + 3984101.0 + ], + [ + 226.113237521737, + 8140673.0 + ], + [ + 237.141986562463, + 8791332.0 + ], + [ + 239.157252324119, + 6947219.0 + ], + [ + 256.118482093067, + 12826496.0 + ], + [ + 269.1682924135, + 14348202.0 + ], + [ + 288.144510500905, + 47092313.0 + ], + [ + 289.147739066377, + 14621715.0 + ], + [ + 383.181393903392, + 36640225.0 + ], + [ + 384.184939233516, + 13794476.0 + ], + [ + 415.190604017868, + 5365814.0 + ], + [ + 416.191186535682, + 4499496.0 + ], + [ + 440.221484659875, + 8682110.0 + ], + [ + 444.228496623713, + 32384256.0 + ], + [ + 445.230540241054, + 13763485.0 + ], + [ + 482.218855944403, + 8976329.0 + ], + [ + 530.271895174229, + 23060424.0 + ], + [ + 531.272877641484, + 12909294.0 + ], + [ + 532.269866294195, + 6721522.0 + ], + [ + 545.295284438011, + 6399860.0 + ] + ] + }, + { + "ionmode": "negative", + "spectrumtype": "Centroid", + "num_peaks": "43", + "compound_name": "C022", + "retention_time": 424.58, + "retention_index": 2734.912281, + "peaks_json": [ + [ + 81.0573376366625, + 3562488.0 + ], + [ + 94.9892845847694, + 3674630.0 + ], + [ + 104.052672604488, + 21418307.0 + ], + [ + 110.096434596163, + 9969661.0 + ], + [ + 114.073428499901, + 155475232.0 + ], + [ + 116.089026787899, + 1574885266.0 + ], + [ + 117.088575456065, + 70784735.0 + ], + [ + 118.085795569372, + 34843255.0 + ], + [ + 129.096900718872, + 103842083.0 + ], + [ + 130.096424956022, + 3537439.0 + ], + [ + 130.104732313687, + 128212693.0 + ], + [ + 131.104195171215, + 4285997.0 + ], + [ + 131.108106912226, + 5547407.0 + ], + [ + 141.096739267978, + 4815919.0 + ], + [ + 142.104767574255, + 509329028.0 + ], + [ + 143.108017488306, + 39968261.0 + ], + [ + 144.120327874097, + 2393485501.0 + ], + [ + 145.12173923044, + 77539295.0 + ], + [ + 146.123009722424, + 16238684.0 + ], + [ + 152.088973772447, + 5357544.0 + ], + [ + 154.104708801686, + 63215785.0 + ], + [ + 156.120247878266, + 418910163.0 + ], + [ + 160.097244503421, + 583186312.0 + ], + [ + 161.096687688088, + 73127265.0 + ], + [ + 162.094031165753, + 41078258.0 + ], + [ + 170.08258812398, + 13533638.0 + ], + [ + 172.0972937679, + 688687598.0 + ], + [ + 172.132676016457, + 3677741.0 + ], + [ + 173.097351471245, + 93145255.0 + ], + [ + 182.13592579777, + 10898812.0 + ], + [ + 186.112685146004, + 83531516.0 + ], + [ + 201.136154093747, + 101891375.0 + ], + [ + 202.135625702837, + 7645841.0 + ], + [ + 203.133082621727, + 6458697.0 + ], + [ + 269.186400344032, + 4397744.0 + ], + [ + 287.179115764836, + 8122367.0 + ], + [ + 299.233271021225, + 12118602.0 + ], + [ + 303.209981393679, + 17356689.0 + ], + [ + 329.225591576827, + 39029170.0 + ], + [ + 330.227101851677, + 22295674.0 + ], + [ + 331.221579609236, + 22559073.0 + ], + [ + 346.258691633891, + 7261684.0 + ], + [ + 347.253540501442, + 2643142.0 + ] + ] + }, + { + "ionmode": "negative", + "spectrumtype": "Centroid", + "num_peaks": "37", + "compound_name": "C030", + "retention_time": 429.44, + "retention_index": 2777.54386, + "peaks_json": [ + [ + 78.7740531759659, + 645618.0 + ], + [ + 79.5357286288103, + 801248.0 + ], + [ + 81.0335514238126, + 13297955.0 + ], + [ + 115.292633558058, + 424452.0 + ], + [ + 225.016197747059, + 652487.0 + ], + [ + 230.078810032037, + 4830561.0 + ], + [ + 255.086554559247, + 10405199.0 + ], + [ + 315.102721812664, + 44899033.0 + ], + [ + 316.102389737487, + 8795064.0 + ], + [ + 317.081716363089, + 7692971.0 + ], + [ + 317.141985119681, + 6662863.0 + ], + [ + 318.082488852615, + 717401.0 + ], + [ + 319.078790440608, + 1439712.0 + ], + [ + 342.149036618437, + 10085625.0 + ], + [ + 343.15728471608, + 11595391.0 + ], + [ + 345.13655980155, + 8350972.0 + ], + [ + 371.129441802782, + 9740712.0 + ], + [ + 372.129827086617, + 2220080.0 + ], + [ + 385.108311678976, + 1210089.0 + ], + [ + 386.134294504807, + 3000813.0 + ], + [ + 391.117143776424, + 1641688.0 + ], + [ + 422.115869133579, + 1065019.0 + ], + [ + 423.123156299875, + 1273668.0 + ], + [ + 430.15356607848, + 5088240.0 + ], + [ + 445.147122221048, + 24141183.0 + ], + [ + 446.149390657122, + 10155114.0 + ], + [ + 447.142657769277, + 8046928.0 + ], + [ + 448.145703168269, + 630739.0 + ], + [ + 457.148443398341, + 594920.0 + ], + [ + 461.169944823223, + 2623695.0 + ], + [ + 461.178812403343, + 52320696.0 + ], + [ + 462.180517288488, + 18531358.0 + ], + [ + 463.176454840769, + 7765411.0 + ], + [ + 464.17694772706, + 3514790.0 + ], + [ + 533.219885049753, + 5925076.0 + ], + [ + 537.196467484454, + 1477548.0 + ], + [ + 616.232702617502, + 612011.0 + ] + ] + }, + { + "ionmode": "negative", + "spectrumtype": "Centroid", + "num_peaks": "33", + "compound_name": "C038", + "retention_time": 442.98, + "retention_index": 2907.222222, + "peaks_json": [ + [ + 99.0804884227928, + 3200739.0 + ], + [ + 106.065225480003, + 8906112.0 + ], + [ + 117.07012981231, + 22591795.0 + ], + [ + 118.065215169466, + 8817869.0 + ], + [ + 128.062047037701, + 6952364.0 + ], + [ + 143.088680889014, + 22230277.0 + ], + [ + 148.075647089784, + 7462412.0 + ], + [ + 167.088723643923, + 7473684.0 + ], + [ + 169.104319112695, + 10907533.0 + ], + [ + 170.108122394932, + 1128824.0 + ], + [ + 185.095395837561, + 3577942.0 + ], + [ + 185.132380916644, + 3362634.0 + ], + [ + 193.104078598795, + 4431494.0 + ], + [ + 211.111807798743, + 8977996.0 + ], + [ + 211.148156111988, + 6752012.0 + ], + [ + 212.110165228441, + 6784988.0 + ], + [ + 226.089535059062, + 15185348.0 + ], + [ + 233.102515965042, + 7940032.0 + ], + [ + 255.122979031483, + 7906659.0 + ], + [ + 261.167212087518, + 1694859.0 + ], + [ + 273.167378839384, + 3167347.0 + ], + [ + 292.172909927809, + 2141806.0 + ], + [ + 351.217488143476, + 2845076.0 + ], + [ + 392.214532169021, + 2391046.0 + ], + [ + 393.227141019897, + 5900852.0 + ], + [ + 460.283095533751, + 1163129.0 + ], + [ + 481.262106443751, + 6423818.0 + ], + [ + 482.264034187953, + 2330060.0 + ], + [ + 484.280021734427, + 3011739.0 + ], + [ + 552.348366341111, + 2284701.0 + ], + [ + 566.351974463013, + 2747288.0 + ], + [ + 567.27727231121, + 4861778.0 + ], + [ + 568.279454709462, + 3420002.0 + ] + ] + }, + { + "ionmode": "negative", + "spectrumtype": "Centroid", + "num_peaks": "38", + "compound_name": "C026", + "retention_time": 466.68, + "retention_index": 3130.526316, + "peaks_json": [ + [ + 136.039304645197, + 22701241.0 + ], + [ + 139.038996520846, + 745717.0 + ], + [ + 159.047273175015, + 8890554.0 + ], + [ + 162.054978603596, + 570773.0 + ], + [ + 167.033840626288, + 6408534.0 + ], + [ + 187.078483525238, + 4990846.0 + ], + [ + 192.066380296325, + 8265523.0 + ], + [ + 196.060509740673, + 12112124.0 + ], + [ + 208.060638207996, + 5353250.0 + ], + [ + 227.073605801185, + 7713301.0 + ], + [ + 234.074893224332, + 14841417.0 + ], + [ + 235.07936789149, + 937541.0 + ], + [ + 259.141764658932, + 22735857.0 + ], + [ + 270.115652387086, + 17104463.0 + ], + [ + 298.110609077946, + 33064195.0 + ], + [ + 299.113567689431, + 8775380.0 + ], + [ + 300.144316983652, + 34040196.0 + ], + [ + 310.11043214709, + 4131584.0 + ], + [ + 324.12633578117, + 15927030.0 + ], + [ + 358.149702869035, + 13042085.0 + ], + [ + 376.161028159043, + 7153436.0 + ], + [ + 414.176139400716, + 9074555.0 + ], + [ + 415.178595464901, + 6276356.0 + ], + [ + 443.184966351151, + 1475104.0 + ], + [ + 478.210856498545, + 18468268.0 + ], + [ + 502.419688454427, + 603309.0 + ], + [ + 504.209456792547, + 329424.0 + ], + [ + 504.22591790075, + 14337099.0 + ], + [ + 505.229611771036, + 9594940.0 + ], + [ + 506.224401680961, + 4137829.0 + ], + [ + 552.266802257116, + 6209498.0 + ], + [ + 578.247193943156, + 1696639.0 + ], + [ + 579.248662341027, + 926190.0 + ], + [ + 594.27700383899, + 4948544.0 + ], + [ + 595.281245956406, + 5439786.0 + ], + [ + 608.312095522762, + 2270125.0 + ], + [ + 627.308707841513, + 2019744.0 + ], + [ + 684.329277730748, + 2352283.0 + ] + ] + }, + { + "ionmode": "negative", + "spectrumtype": "Centroid", + "num_peaks": "131", + "compound_name": "C005", + "retention_time": 470.86, + "retention_index": 3167.192982, + "peaks_json": [ + [ + 71.0855421479009, + 5231278.0 + ], + [ + 77.0385664511503, + 17152253.0 + ], + [ + 82.0732634362063, + 9054909.0 + ], + [ + 82.3283746811685, + 1196631.0 + ], + [ + 88.3283941477269, + 1028014.0 + ], + [ + 91.0542569755102, + 85402696.0 + ], + [ + 92.057636778598, + 7355697.0 + ], + [ + 92.08419302531, + 1132732.0 + ], + [ + 94.0733070011291, + 3889576.0 + ], + [ + 108.08883876221, + 4337453.0 + ], + [ + 108.09331080561, + 5382482.0 + ], + [ + 110.104557499963, + 3684338.0 + ], + [ + 120.088927025685, + 5840462.0 + ], + [ + 120.093363991862, + 18136057.0 + ], + [ + 121.09700673659, + 1481503.0 + ], + [ + 122.104467455438, + 6342814.0 + ], + [ + 122.109007817844, + 5501422.0 + ], + [ + 129.072703863173, + 165347599.0 + ], + [ + 130.072766970682, + 8011610.0 + ], + [ + 130.076487415793, + 7214640.0 + ], + [ + 132.093332978219, + 9521817.0 + ], + [ + 134.104632630405, + 4460893.0 + ], + [ + 136.120209954776, + 3822389.0 + ], + [ + 136.124634436885, + 1961464.0 + ], + [ + 137.132483969006, + 11512690.0 + ], + [ + 138.135748313291, + 1167964.0 + ], + [ + 146.104336778046, + 9451302.0 + ], + [ + 146.10895874309, + 9625734.0 + ], + [ + 148.124535089325, + 8543753.0 + ], + [ + 149.13252530075, + 23335319.0 + ], + [ + 150.135578678231, + 3366619.0 + ], + [ + 151.147979664568, + 6653472.0 + ], + [ + 157.10102000482, + 20469233.0 + ], + [ + 159.116757656893, + 51375551.0 + ], + [ + 160.124577046282, + 25802247.0 + ], + [ + 161.132408952607, + 30671465.0 + ], + [ + 162.135832350855, + 5512666.0 + ], + [ + 162.140260203304, + 5791727.0 + ], + [ + 163.147965907767, + 29954453.0 + ], + [ + 164.151233259397, + 5771386.0 + ], + [ + 165.163369242261, + 5318399.0 + ], + [ + 169.104410526453, + 8062623.0 + ], + [ + 171.116827012348, + 18246416.0 + ], + [ + 173.132450599756, + 25484464.0 + ], + [ + 174.138185081777, + 9689089.0 + ], + [ + 175.148155219678, + 15800437.0 + ], + [ + 176.15153622842, + 2909924.0 + ], + [ + 177.163609702921, + 14021529.0 + ], + [ + 178.166602029859, + 2005736.0 + ], + [ + 179.178718089774, + 4578526.0 + ], + [ + 185.13242973467, + 14730920.0 + ], + [ + 186.140223452716, + 2426501.0 + ], + [ + 187.147936033357, + 12024278.0 + ], + [ + 188.152967971112, + 2450425.0 + ], + [ + 189.163587703438, + 14828774.0 + ], + [ + 190.166699474079, + 2753204.0 + ], + [ + 191.179353688003, + 9287015.0 + ], + [ + 192.182618296882, + 1468952.0 + ], + [ + 193.195126791908, + 6291696.0 + ], + [ + 199.148125910147, + 17515810.0 + ], + [ + 200.155899410209, + 5929850.0 + ], + [ + 201.163606372509, + 16373494.0 + ], + [ + 202.166963586276, + 2963997.0 + ], + [ + 203.179597701892, + 25899263.0 + ], + [ + 204.18285719336, + 4724938.0 + ], + [ + 205.195196169602, + 8800208.0 + ], + [ + 206.202938133338, + 4573220.0 + ], + [ + 207.209932530154, + 4634568.0 + ], + [ + 213.163606081894, + 27771946.0 + ], + [ + 214.166941808588, + 7248493.0 + ], + [ + 214.172003388011, + 2560619.0 + ], + [ + 215.179278703734, + 15579899.0 + ], + [ + 216.182607084588, + 2806267.0 + ], + [ + 217.19503711512, + 22623441.0 + ], + [ + 218.197999976334, + 4283364.0 + ], + [ + 219.210613084576, + 17835045.0 + ], + [ + 220.213542545681, + 3107974.0 + ], + [ + 221.22585465571, + 1112010.0 + ], + [ + 227.179184150695, + 10266249.0 + ], + [ + 229.195092245233, + 8479599.0 + ], + [ + 230.198520405678, + 1512297.0 + ], + [ + 231.209855103064, + 6631668.0 + ], + [ + 232.213536523501, + 1154923.0 + ], + [ + 233.225592367444, + 20781341.0 + ], + [ + 234.229302168729, + 3671518.0 + ], + [ + 241.195034760735, + 7453795.0 + ], + [ + 245.226162187032, + 10987311.0 + ], + [ + 246.233759914797, + 3928238.0 + ], + [ + 247.241903470725, + 34088599.0 + ], + [ + 248.245559155714, + 7136408.0 + ], + [ + 255.210974513013, + 52501395.0 + ], + [ + 256.213852907184, + 11854021.0 + ], + [ + 259.242308351489, + 14234632.0 + ], + [ + 260.250198864262, + 3651020.0 + ], + [ + 261.258138270148, + 1401051.0 + ], + [ + 269.22650899089, + 1870329.0 + ], + [ + 273.257550597912, + 10507133.0 + ], + [ + 274.265991951803, + 2894052.0 + ], + [ + 275.273489793873, + 9588486.0 + ], + [ + 276.276406531617, + 1902902.0 + ], + [ + 285.257454346804, + 1168905.0 + ], + [ + 287.273437026002, + 1780360.0 + ], + [ + 290.205978284428, + 3403602.0 + ], + [ + 291.214287296408, + 3280585.0 + ], + [ + 299.273490922892, + 3083859.0 + ], + [ + 301.288738927544, + 12588147.0 + ], + [ + 302.291964727734, + 2839173.0 + ], + [ + 313.288908703295, + 4682652.0 + ], + [ + 325.288562601968, + 3791998.0 + ], + [ + 326.296976016767, + 10070070.0 + ], + [ + 328.312060049446, + 31304469.0 + ], + [ + 329.320206601031, + 103557452.0 + ], + [ + 330.323340895114, + 33413403.0 + ], + [ + 331.326525286967, + 4234508.0 + ], + [ + 339.3045672974, + 13077766.0 + ], + [ + 340.312371786765, + 8034300.0 + ], + [ + 341.315200175342, + 2483611.0 + ], + [ + 342.327498389436, + 2394411.0 + ], + [ + 346.263737151805, + 1026815.0 + ], + [ + 354.32383876836, + 21123999.0 + ], + [ + 367.335904659768, + 5021631.0 + ], + [ + 368.34317293615, + 92837071.0 + ], + [ + 369.347017588821, + 32248471.0 + ], + [ + 370.350561179242, + 4967588.0 + ], + [ + 425.359787963844, + 1281367.0 + ], + [ + 429.354633109529, + 1368500.0 + ], + [ + 443.370317749092, + 18463087.0 + ], + [ + 444.37413582235, + 6464131.0 + ], + [ + 458.394395914106, + 33036024.0 + ], + [ + 459.396960465854, + 12742119.0 + ], + [ + 460.400687283673, + 1861667.0 + ] + ] + }, + { + "ionmode": "negative", + "spectrumtype": "Centroid", + "num_peaks": "36", + "compound_name": "C034", + "retention_time": 472.04, + "retention_index": 3177.54386, + "peaks_json": [ + [ + 79.054276509157, + 50410573.0 + ], + [ + 79.9256271001622, + 36323371.0 + ], + [ + 81.0699028490817, + 65792852.0 + ], + [ + 81.9236143390691, + 35303738.0 + ], + [ + 83.0855197742773, + 18108705.0 + ], + [ + 93.0699125441727, + 55534987.0 + ], + [ + 94.0777641868923, + 7428152.0 + ], + [ + 95.0491703642809, + 3995554.0 + ], + [ + 95.0855228641286, + 86321279.0 + ], + [ + 97.1012304653706, + 14710484.0 + ], + [ + 105.069966409147, + 82496797.0 + ], + [ + 106.073243719929, + 8197837.0 + ], + [ + 106.077731236607, + 8811881.0 + ], + [ + 109.101180470828, + 48620387.0 + ], + [ + 111.116884954921, + 13068754.0 + ], + [ + 115.054173067603, + 18587691.0 + ], + [ + 117.069989480068, + 42990806.0 + ], + [ + 118.077691617587, + 9087869.0 + ], + [ + 119.085572568403, + 74987843.0 + ], + [ + 123.11679448774, + 26328027.0 + ], + [ + 128.061976196738, + 11577519.0 + ], + [ + 131.085646471898, + 48783281.0 + ], + [ + 133.1012370695, + 52201958.0 + ], + [ + 135.116884989063, + 43702141.0 + ], + [ + 143.085500237204, + 39176611.0 + ], + [ + 145.101085467268, + 86974867.0 + ], + [ + 147.116848701127, + 45103339.0 + ], + [ + 154.078965344867, + 10956674.0 + ], + [ + 158.107366995179, + 10730788.0 + ], + [ + 166.072565291926, + 4763479.0 + ], + [ + 181.103947567113, + 6771507.0 + ], + [ + 257.226481917835, + 3067305.0 + ], + [ + 271.24217886118, + 1666197.0 + ], + [ + 327.30434938533, + 8322688.0 + ], + [ + 445.38549209862, + 886812.0 + ], + [ + 456.378147711695, + 1982267.0 + ] + ] + }, + { + "ionmode": "negative", + "spectrumtype": "Centroid", + "num_peaks": "28", + "compound_name": "C046", + "retention_time": 473.25, + "retention_index": 3188.157895, + "peaks_json": [ + [ + 169.091814824045, + 15401811.0 + ], + [ + 181.055328401712, + 7488355.0 + ], + [ + 181.067404235639, + 10688882.0 + ], + [ + 224.0738886392, + 10720860.0 + ], + [ + 243.122997622351, + 82545248.0 + ], + [ + 250.089657359438, + 11357700.0 + ], + [ + 254.084524085365, + 19125123.0 + ], + [ + 255.087579796205, + 6979457.0 + ], + [ + 270.134154286255, + 10720655.0 + ], + [ + 292.1001454618, + 9510818.0 + ], + [ + 317.141993943707, + 6884769.0 + ], + [ + 323.112474020727, + 5931066.0 + ], + [ + 340.139652175563, + 6005615.0 + ], + [ + 356.134491294237, + 22977941.0 + ], + [ + 382.15043389183, + 23731272.0 + ], + [ + 402.194149068429, + 11077599.0 + ], + [ + 472.200233326038, + 12359994.0 + ], + [ + 473.201914910151, + 8470607.0 + ], + [ + 562.252270006814, + 19690025.0 + ], + [ + 563.252100037042, + 8694890.0 + ], + [ + 609.314457944314, + 1306961.0 + ], + [ + 628.305877521448, + 1867711.0 + ], + [ + 636.271611633537, + 2746784.0 + ], + [ + 637.272297794106, + 1540253.0 + ], + [ + 652.303888309006, + 6730465.0 + ], + [ + 653.306439891693, + 3895432.0 + ], + [ + 654.302726532633, + 876671.0 + ], + [ + 666.319802928903, + 1899563.0 + ] + ] + }, + { + "ionmode": "negative", + "spectrumtype": "Centroid", + "num_peaks": "35", + "compound_name": "C036", + "retention_time": 475.39, + "retention_index": 3206.269841, + "peaks_json": [ + [ + 107.085516154551, + 9483947.0 + ], + [ + 121.101152855244, + 10618347.0 + ], + [ + 145.085572412304, + 8259660.0 + ], + [ + 179.05223246647, + 6363569.0 + ], + [ + 197.086498039355, + 17329105.0 + ], + [ + 230.078829355435, + 6684386.0 + ], + [ + 251.037265753883, + 34549444.0 + ], + [ + 254.198163028426, + 7344596.0 + ], + [ + 267.210625620691, + 772644.0 + ], + [ + 269.168361439502, + 5940302.0 + ], + [ + 271.118092199178, + 63188229.0 + ], + [ + 281.226188330672, + 1420828.0 + ], + [ + 282.234387687099, + 1523339.0 + ], + [ + 326.965485885604, + 32638471.0 + ], + [ + 329.141579694069, + 7241551.0 + ], + [ + 338.123672322283, + 2935042.0 + ], + [ + 341.017166438337, + 179645236.0 + ], + [ + 343.244425613751, + 3330598.0 + ], + [ + 344.247836580119, + 12333391.0 + ], + [ + 351.304108530897, + 3416820.0 + ], + [ + 352.307926065663, + 1042419.0 + ], + [ + 366.32751353275, + 1426870.0 + ], + [ + 372.284344328841, + 936678.0 + ], + [ + 385.023014471137, + 16619837.0 + ], + [ + 387.002440614842, + 40889160.0 + ], + [ + 387.071811234133, + 47441240.0 + ], + [ + 399.075385167548, + 11818432.0 + ], + [ + 399.32843302461, + 2121975.0 + ], + [ + 401.053626852815, + 143645547.0 + ], + [ + 417.103726002997, + 29001031.0 + ], + [ + 461.090278099879, + 64865175.0 + ], + [ + 491.122509223354, + 28003209.0 + ], + [ + 535.109167132583, + 30457185.0 + ], + [ + 623.183374016273, + 39315704.0 + ], + [ + 639.37155606433, + 1716606.0 + ] + ] + }, + { + "ionmode": "negative", + "spectrumtype": "Centroid", + "num_peaks": "38", + "compound_name": "C027", + "retention_time": 553.98, + "retention_index": 3689.428571, + "peaks_json": [ + [ + 77.8176745906921, + 1105498.0 + ], + [ + 78.0684636990198, + 96306.0 + ], + [ + 82.0732795848055, + 9728206.0 + ], + [ + 83.0855186685394, + 3813751.0 + ], + [ + 84.0570203051836, + 24187326.0 + ], + [ + 96.0889137639502, + 13565062.0 + ], + [ + 110.104528290505, + 4331643.0 + ], + [ + 125.132499434281, + 9242936.0 + ], + [ + 137.132564763949, + 12643663.0 + ], + [ + 151.148014765965, + 272037.0 + ], + [ + 165.163722354008, + 6773696.0 + ], + [ + 221.225726286574, + 177335.0 + ], + [ + 239.094687744633, + 26374355.0 + ], + [ + 241.091546207015, + 2365852.0 + ], + [ + 252.267876882654, + 725613.0 + ], + [ + 264.267689650579, + 609854.0 + ], + [ + 279.071777922903, + 14927474.0 + ], + [ + 280.263490027391, + 3433705.0 + ], + [ + 281.26667063529, + 618451.0 + ], + [ + 283.245428279181, + 11477561.0 + ], + [ + 295.103228182222, + 8954116.0 + ], + [ + 309.260963609748, + 3057013.0 + ], + [ + 310.263897463589, + 2019257.0 + ], + [ + 311.254766620926, + 552885.0 + ], + [ + 311.276719257874, + 66644267.0 + ], + [ + 311.297431981013, + 382907.0 + ], + [ + 312.280109979739, + 15093727.0 + ], + [ + 313.273076732248, + 5643033.0 + ], + [ + 313.282260329117, + 7566843.0 + ], + [ + 314.276738618869, + 3451603.0 + ], + [ + 338.287235073685, + 2209958.0 + ], + [ + 339.29029588596, + 4425253.0 + ], + [ + 352.302761596925, + 3169411.0 + ], + [ + 380.297965788857, + 180319.0 + ], + [ + 408.329164396672, + 436036.0 + ], + [ + 503.107984232703, + 8240469.0 + ], + [ + 576.519464198185, + 921322.0 + ], + [ + 577.52028426797, + 362736.0 + ] + ] + }, + { + "ionmode": "negative", + "spectrumtype": "Centroid", + "num_peaks": "11", + "compound_name": "C120", + "retention_time": 685.09, + "retention_index": 4126.458333, + "peaks_json": [ + [ + 75.0229692071453, + 2301993.0 + ], + [ + 93.0698779063908, + 1663778.0 + ], + [ + 103.054293606216, + 15510427.0 + ], + [ + 105.03356058112, + 2066627.0 + ], + [ + 107.049209583129, + 2707336.0 + ], + [ + 117.070003671357, + 12306337.0 + ], + [ + 131.085664276014, + 3224819.0 + ], + [ + 151.057109467382, + 1307911.0 + ], + [ + 152.061836547775, + 1997804.0 + ], + [ + 165.069686482543, + 3244386.0 + ], + [ + 167.085333294048, + 2425647.0 + ] + ] + }, + { + "ionmode": "negative", + "spectrumtype": "Centroid", + "num_peaks": "37", + "compound_name": "C028", + "retention_time": 686.64, + "retention_index": 4131.071429, + "peaks_json": [ + [ + 77.0385523178361, + 7668362.0 + ], + [ + 78.0464678776025, + 17319313.0 + ], + [ + 79.0542606689319, + 2904348.0 + ], + [ + 88.9510113857997, + 2439712.0 + ], + [ + 89.0385704861689, + 3355834.0 + ], + [ + 92.057660976223, + 2879321.0 + ], + [ + 95.0491811761544, + 1998774.0 + ], + [ + 102.04646725429, + 3400914.0 + ], + [ + 105.069957582721, + 5675971.0 + ], + [ + 115.054182654207, + 9716653.0 + ], + [ + 118.077720405861, + 5394116.0 + ], + [ + 128.061981218478, + 4093835.0 + ], + [ + 137.008549033237, + 5914490.0 + ], + [ + 138.987684351396, + 2553780.0 + ], + [ + 141.069849381195, + 2749159.0 + ], + [ + 153.003209528696, + 5025385.0 + ], + [ + 153.069742444283, + 2210223.0 + ], + [ + 155.085611606336, + 1761830.0 + ], + [ + 161.077981144155, + 2605379.0 + ], + [ + 169.034685505322, + 4162150.0 + ], + [ + 185.092175287606, + 1912104.0 + ], + [ + 192.008016238982, + 1261671.0 + ], + [ + 193.016675702985, + 7164164.0 + ], + [ + 194.99573281518, + 18486379.0 + ], + [ + 196.975032053094, + 14363577.0 + ], + [ + 208.101122598463, + 2611232.0 + ], + [ + 208.105724404211, + 4517486.0 + ], + [ + 209.081187187617, + 10329646.0 + ], + [ + 225.042800158645, + 335927310.0 + ], + [ + 225.075711292344, + 4851132.0 + ], + [ + 227.022154115241, + 61980398.0 + ], + [ + 229.001495256691, + 15378341.0 + ], + [ + 254.999091183823, + 2546060.0 + ], + [ + 283.030754349748, + 30753432.0 + ], + [ + 285.027184878933, + 4699884.0 + ], + [ + 359.167478739011, + 3613836.0 + ], + [ + 429.088685133481, + 14549168.0 + ] + ] + }, + { + "ionmode": "negative", + "spectrumtype": "Centroid", + "num_peaks": "28", + "compound_name": "C045", + "retention_time": 687.16, + "retention_index": 4132.619048, + "peaks_json": [ + [ + 105.999073433196, + 1775283.0 + ], + [ + 160.953991092503, + 1226737.0 + ], + [ + 177.984755523284, + 1479527.0 + ], + [ + 180.00042964013, + 1385258.0 + ], + [ + 180.943758608915, + 2947399.0 + ], + [ + 180.961381219577, + 1317069.0 + ], + [ + 195.995454001979, + 3008113.0 + ], + [ + 196.992752093539, + 2120075.0 + ], + [ + 197.974508055988, + 2732236.0 + ], + [ + 198.95441899853, + 1451189.0 + ], + [ + 212.970014961884, + 2160212.0 + ], + [ + 213.006147303489, + 2386663.0 + ], + [ + 214.98560992714, + 3498027.0 + ], + [ + 220.957069324217, + 1204344.0 + ], + [ + 222.936453968368, + 1331807.0 + ], + [ + 229.019119616188, + 6915685.0 + ], + [ + 230.00074243328, + 2982993.0 + ], + [ + 236.98832473252, + 1185682.0 + ], + [ + 240.946899738586, + 2559944.0 + ], + [ + 253.982966844011, + 1811236.0 + ], + [ + 269.977845781938, + 2553313.0 + ], + [ + 270.975426915952, + 1846637.0 + ], + [ + 270.993770069105, + 3843846.0 + ], + [ + 297.079403794841, + 2265634.0 + ], + [ + 298.934550867121, + 1902191.0 + ], + [ + 328.980928284848, + 2078425.0 + ], + [ + 330.960641905517, + 2496978.0 + ], + [ + 372.953096157169, + 1698848.0 + ] + ] + }, + { + "ionmode": "negative", + "spectrumtype": "Centroid", + "num_peaks": "50", + "compound_name": "C018", + "retention_time": 687.52, + "retention_index": 4133.690476, + "peaks_json": [ + [ + 74.7638980336922, + 1315359.0 + ], + [ + 92.0621253034594, + 11206795.0 + ], + [ + 96.0041781292944, + 2402236.0 + ], + [ + 96.9938357952532, + 2816247.0 + ], + [ + 142.949133200664, + 1632731.0 + ], + [ + 146.07253965804, + 5600562.0 + ], + [ + 146.938422598673, + 3339085.0 + ], + [ + 147.080066384351, + 3363357.0 + ], + [ + 156.093186007163, + 2830628.0 + ], + [ + 164.949030139958, + 6260392.0 + ], + [ + 178.964482148007, + 15193545.0 + ], + [ + 193.979588455388, + 3340202.0 + ], + [ + 194.977060323591, + 1971786.0 + ], + [ + 203.000954298774, + 1743787.0 + ], + [ + 209.011554808631, + 115823584.0 + ], + [ + 209.029113642814, + 19239207.0 + ], + [ + 210.01053536351, + 13525043.0 + ], + [ + 210.02856105016, + 2845220.0 + ], + [ + 210.990970491228, + 26624333.0 + ], + [ + 211.00836812627, + 11453500.0 + ], + [ + 211.990172506941, + 3030372.0 + ], + [ + 223.027138632897, + 5388498.0 + ], + [ + 226.041539764125, + 55568400.0 + ], + [ + 227.039590062704, + 30315831.0 + ], + [ + 228.021238834046, + 8540695.0 + ], + [ + 236.952057886642, + 1637840.0 + ], + [ + 238.967668016334, + 4121826.0 + ], + [ + 239.004151623349, + 3285037.0 + ], + [ + 254.962852894029, + 7306850.0 + ], + [ + 265.020169474237, + 42733124.0 + ], + [ + 266.019164029332, + 8639027.0 + ], + [ + 269.014505230573, + 2878028.0 + ], + [ + 281.051364215883, + 177490258.0 + ], + [ + 282.049803555434, + 38689430.0 + ], + [ + 284.029739945336, + 7339074.0 + ], + [ + 285.009414657485, + 21693770.0 + ], + [ + 286.009062250596, + 5316029.0 + ], + [ + 287.006757898035, + 4613451.0 + ], + [ + 312.950339368404, + 2870255.0 + ], + [ + 312.986211377174, + 2448284.0 + ], + [ + 313.019993142226, + 1479514.0 + ], + [ + 326.982724315442, + 4863722.0 + ], + [ + 344.975776862771, + 10267994.0 + ], + [ + 345.976092174038, + 3016933.0 + ], + [ + 346.046486912175, + 1754291.0 + ], + [ + 346.973191534072, + 1590963.0 + ], + [ + 382.97408022551, + 1514772.0 + ], + [ + 386.969422084375, + 2096957.0 + ], + [ + 402.964369782575, + 1172149.0 + ], + [ + 493.152823320977, + 2513229.0 + ] + ] + }, + { + "ionmode": "negative", + "spectrumtype": "Centroid", + "num_peaks": "57", + "compound_name": "C012", + "retention_time": 687.83, + "retention_index": 4134.613095, + "peaks_json": [ + [ + 78.0419846383593, + 1742200.0 + ], + [ + 79.0497716096318, + 1893817.0 + ], + [ + 85.0284186196566, + 2191757.0 + ], + [ + 121.046741626167, + 6162741.0 + ], + [ + 142.078087888737, + 3381352.0 + ], + [ + 192.997735629267, + 9539743.0 + ], + [ + 195.029110650825, + 3772846.0 + ], + [ + 205.016711322548, + 5926636.0 + ], + [ + 207.066696618797, + 3714385.0 + ], + [ + 209.098935410027, + 6173585.0 + ], + [ + 213.05754958053, + 13341991.0 + ], + [ + 219.06802937228, + 2601724.0 + ], + [ + 253.016653119059, + 43935840.0 + ], + [ + 269.047850642358, + 4644691.0 + ], + [ + 271.027137265637, + 6759639.0 + ], + [ + 281.085992168442, + 2140320.0 + ], + [ + 284.047997947258, + 8403825.0 + ], + [ + 311.073606748707, + 3371803.0 + ], + [ + 313.113777264345, + 2391990.0 + ], + [ + 325.985953604199, + 8513850.0 + ], + [ + 327.03525664153, + 49155384.0 + ], + [ + 328.035343658, + 13109000.0 + ], + [ + 329.014530869431, + 3595462.0 + ], + [ + 331.063707530223, + 2063612.0 + ], + [ + 343.084122931946, + 3769846.0 + ], + [ + 345.046169172075, + 8812838.0 + ], + [ + 353.090427317747, + 2832675.0 + ], + [ + 359.09769204202, + 9873384.0 + ], + [ + 360.028136457829, + 10686927.0 + ], + [ + 360.169639740951, + 3818378.0 + ], + [ + 371.040514349465, + 1472266.0 + ], + [ + 387.002413998209, + 12940469.0 + ], + [ + 387.071825807939, + 15096984.0 + ], + [ + 389.068871345424, + 1810336.0 + ], + [ + 402.055174276849, + 12479459.0 + ], + [ + 404.05195192305, + 1405422.0 + ], + [ + 458.971973456131, + 1214840.0 + ], + [ + 459.041861218696, + 1286084.0 + ], + [ + 460.952039584771, + 4371596.0 + ], + [ + 461.021207128847, + 2869881.0 + ], + [ + 461.090256355859, + 17842323.0 + ], + [ + 461.951796665319, + 1222018.0 + ], + [ + 462.091555156095, + 6970195.0 + ], + [ + 463.088708091285, + 2556050.0 + ], + [ + 475.072310244956, + 13564752.0 + ], + [ + 476.003821454759, + 1471505.0 + ], + [ + 476.143434019655, + 13026182.0 + ], + [ + 477.140480798609, + 4944561.0 + ], + [ + 478.141485242814, + 1506934.0 + ], + [ + 479.101672410454, + 3603024.0 + ], + [ + 490.12632015072, + 18188437.0 + ], + [ + 491.122346777972, + 10290558.0 + ], + [ + 549.162553092955, + 24746614.0 + ], + [ + 563.144239233773, + 12735845.0 + ], + [ + 624.183209223215, + 7134906.0 + ], + [ + 637.164550513183, + 3866368.0 + ], + [ + 698.205944560218, + 1919968.0 + ] + ] + }, + { + "ionmode": "negative", + "spectrumtype": "Centroid", + "num_peaks": "43", + "compound_name": "C020", + "retention_time": 687.99, + "retention_index": 4135.089286, + "peaks_json": [ + [ + 109.052235628516, + 1922885.0 + ], + [ + 111.044058476785, + 1730416.0 + ], + [ + 133.064909307365, + 1579533.0 + ], + [ + 137.041722086745, + 2474039.0 + ], + [ + 194.053642118165, + 5252308.0 + ], + [ + 212.061782732582, + 10437319.0 + ], + [ + 267.034768010352, + 4429084.0 + ], + [ + 267.068824022318, + 27744081.0 + ], + [ + 268.069192256745, + 2367920.0 + ], + [ + 310.970568727813, + 3126083.0 + ], + [ + 311.004219192148, + 2666091.0 + ], + [ + 325.055731606087, + 7634729.0 + ], + [ + 327.965549188207, + 5442532.0 + ], + [ + 328.962716535303, + 2722019.0 + ], + [ + 339.03821058645, + 6627839.0 + ], + [ + 341.051986399316, + 1671451.0 + ], + [ + 342.996634492902, + 3939816.0 + ], + [ + 345.115297423962, + 3938049.0 + ], + [ + 358.067243216398, + 3526875.0 + ], + [ + 361.025211906011, + 6516476.0 + ], + [ + 388.003000430725, + 3422825.0 + ], + [ + 388.073272089579, + 4224454.0 + ], + [ + 399.005054559559, + 4141766.0 + ], + [ + 401.984326631505, + 5585170.0 + ], + [ + 402.98179623463, + 3562508.0 + ], + [ + 416.036473280551, + 7221552.0 + ], + [ + 417.033665098569, + 4129234.0 + ], + [ + 417.087073648909, + 1945166.0 + ], + [ + 418.994970709551, + 2648178.0 + ], + [ + 430.088321970134, + 10765018.0 + ], + [ + 431.085366629672, + 6887942.0 + ], + [ + 473.09370665615, + 2502410.0 + ], + [ + 475.002854889036, + 2969642.0 + ], + [ + 475.14184210128, + 30625723.0 + ], + [ + 477.070907310139, + 2271450.0 + ], + [ + 489.055479984185, + 1973511.0 + ], + [ + 503.107930410573, + 2407435.0 + ], + [ + 549.092119293556, + 2513579.0 + ], + [ + 552.160354111203, + 1673065.0 + ], + [ + 565.143723544965, + 3485979.0 + ], + [ + 610.132183060405, + 1997085.0 + ], + [ + 625.181479977537, + 3872339.0 + ], + [ + 697.202597429349, + 2820429.0 + ] + ] + } + ], + "queries": null, + "n_row": 51, + "n_col": 51, + "row": [ + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 1, + 1, + 1, + 1, + 1, + 1, + 1, + 1, + 1, + 1, + 1, + 1, + 1, + 1, + 1, + 1, + 1, + 1, + 1, + 1, + 1, + 1, + 1, + 1, + 1, + 1, + 1, + 1, + 1, + 1, + 1, + 1, + 1, + 1, + 1, + 1, + 1, + 1, + 1, + 1, + 1, + 1, + 1, + 1, + 1, + 1, + 1, + 1, + 1, + 1, + 1, + 2, + 2, + 2, + 2, + 2, + 2, + 2, + 2, + 2, + 2, + 2, + 2, + 2, + 2, + 2, + 2, + 2, + 2, + 2, + 2, + 2, + 2, + 2, + 2, + 2, + 2, + 2, + 2, + 2, + 2, + 2, + 2, + 2, + 2, + 2, + 2, + 2, + 2, + 2, + 2, + 2, + 2, + 2, + 2, + 2, + 2, + 2, + 2, + 2, + 2, + 2, + 3, + 3, + 3, + 3, + 3, + 3, + 3, + 3, + 3, + 3, + 3, + 3, + 3, + 3, + 3, + 3, + 3, + 3, + 3, + 3, + 3, + 3, + 3, + 3, + 3, + 3, + 3, + 3, + 3, + 3, + 3, + 3, + 3, + 3, + 3, + 3, + 3, + 3, + 3, + 3, + 3, + 3, + 3, + 4, + 4, + 4, + 4, + 4, + 4, + 4, + 4, + 4, + 4, + 4, + 4, + 4, + 4, + 4, + 4, + 4, + 4, + 4, + 4, + 4, + 4, + 4, + 4, + 4, + 4, + 4, + 4, + 4, + 4, + 4, + 4, + 4, + 4, + 4, + 4, + 4, + 4, + 4, + 4, + 4, + 4, + 4, + 4, + 4, + 4, + 4, + 5, + 5, + 5, + 5, + 5, + 5, + 5, + 5, + 5, + 5, + 5, + 5, + 5, + 5, + 5, + 5, + 5, + 5, + 5, + 5, + 5, + 5, + 5, + 5, + 5, + 5, + 5, + 5, + 5, + 5, + 5, + 5, + 5, + 5, + 5, + 5, + 5, + 5, + 5, + 5, + 5, + 5, + 5, + 5, + 5, + 5, + 5, + 5, + 5, + 6, + 6, + 6, + 6, + 6, + 6, + 6, + 6, + 6, + 6, + 6, + 6, + 6, + 6, + 6, + 6, + 6, + 6, + 6, + 6, + 6, + 6, + 6, + 6, + 6, + 6, + 6, + 6, + 6, + 6, + 6, + 6, + 6, + 6, + 6, + 6, + 6, + 6, + 6, + 6, + 6, + 6, + 6, + 6, + 6, + 7, + 7, + 7, + 7, + 7, + 7, + 7, + 7, + 7, + 7, + 7, + 7, + 7, + 7, + 7, + 7, + 7, + 7, + 7, + 7, + 7, + 7, + 7, + 7, + 7, + 7, + 7, + 7, + 7, + 7, + 7, + 7, + 7, + 7, + 7, + 7, + 7, + 7, + 7, + 7, + 7, + 7, + 7, + 8, + 8, + 8, + 8, + 8, + 8, + 8, + 8, + 8, + 8, + 8, + 8, + 8, + 8, + 8, + 8, + 8, + 8, + 8, + 8, + 8, + 8, + 8, + 8, + 8, + 8, + 8, + 8, + 8, + 8, + 8, + 8, + 8, + 8, + 8, + 8, + 8, + 8, + 8, + 8, + 8, + 8, + 8, + 8, + 8, + 9, + 9, + 9, + 9, + 9, + 9, + 9, + 9, + 9, + 9, + 9, + 9, + 9, + 9, + 9, + 9, + 9, + 9, + 9, + 9, + 9, + 9, + 9, + 9, + 9, + 9, + 9, + 9, + 9, + 9, + 9, + 9, + 9, + 9, + 9, + 9, + 9, + 9, + 9, + 9, + 10, + 10, + 10, + 10, + 10, + 10, + 10, + 10, + 10, + 10, + 10, + 10, + 10, + 10, + 10, + 10, + 10, + 10, + 10, + 10, + 10, + 10, + 10, + 10, + 10, + 10, + 10, + 10, + 10, + 10, + 10, + 10, + 10, + 10, + 10, + 10, + 10, + 10, + 10, + 10, + 10, + 10, + 10, + 11, + 11, + 11, + 11, + 11, + 11, + 11, + 11, + 11, + 11, + 11, + 11, + 11, + 11, + 11, + 11, + 11, + 11, + 11, + 11, + 11, + 11, + 11, + 11, + 11, + 11, + 11, + 11, + 11, + 11, + 11, + 11, + 11, + 11, + 11, + 11, + 11, + 11, + 11, + 11, + 11, + 11, + 12, + 12, + 12, + 12, + 12, + 12, + 12, + 12, + 12, + 12, + 12, + 12, + 12, + 12, + 12, + 12, + 12, + 12, + 12, + 12, + 12, + 12, + 12, + 12, + 12, + 12, + 12, + 12, + 12, + 12, + 12, + 12, + 12, + 12, + 12, + 12, + 12, + 12, + 12, + 12, + 12, + 12, + 12, + 12, + 12, + 12, + 12, + 12, + 12, + 12, + 12, + 13, + 13, + 13, + 13, + 13, + 13, + 13, + 13, + 13, + 13, + 13, + 13, + 13, + 13, + 13, + 13, + 13, + 13, + 13, + 13, + 13, + 13, + 13, + 13, + 13, + 13, + 13, + 13, + 13, + 13, + 13, + 13, + 13, + 13, + 13, + 13, + 13, + 13, + 13, + 13, + 13, + 13, + 13, + 14, + 14, + 14, + 14, + 14, + 14, + 14, + 14, + 14, + 14, + 14, + 14, + 14, + 14, + 14, + 14, + 14, + 14, + 14, + 14, + 14, + 14, + 14, + 14, + 14, + 14, + 14, + 14, + 14, + 14, + 14, + 14, + 14, + 14, + 14, + 14, + 14, + 14, + 14, + 14, + 14, + 14, + 14, + 15, + 15, + 15, + 15, + 15, + 15, + 15, + 15, + 15, + 15, + 15, + 15, + 15, + 15, + 15, + 15, + 15, + 15, + 15, + 15, + 15, + 15, + 15, + 15, + 15, + 15, + 15, + 15, + 15, + 15, + 15, + 15, + 15, + 15, + 15, + 15, + 15, + 15, + 15, + 15, + 15, + 15, + 15, + 15, + 15, + 15, + 15, + 16, + 16, + 16, + 16, + 16, + 16, + 16, + 16, + 16, + 16, + 16, + 16, + 16, + 16, + 16, + 16, + 16, + 16, + 16, + 16, + 16, + 16, + 16, + 16, + 16, + 16, + 16, + 16, + 16, + 16, + 16, + 16, + 16, + 16, + 16, + 16, + 16, + 16, + 16, + 16, + 16, + 16, + 16, + 16, + 16, + 16, + 16, + 16, + 16, + 17, + 17, + 17, + 17, + 17, + 17, + 17, + 17, + 17, + 17, + 17, + 17, + 17, + 17, + 17, + 17, + 17, + 17, + 17, + 17, + 17, + 17, + 17, + 17, + 17, + 17, + 17, + 17, + 17, + 17, + 17, + 17, + 17, + 17, + 17, + 17, + 17, + 17, + 17, + 17, + 17, + 17, + 17, + 17, + 17, + 17, + 17, + 17, + 17, + 17, + 18, + 18, + 18, + 18, + 18, + 18, + 18, + 18, + 18, + 18, + 18, + 18, + 18, + 18, + 18, + 18, + 18, + 18, + 18, + 18, + 18, + 18, + 18, + 18, + 18, + 18, + 18, + 18, + 18, + 18, + 18, + 18, + 18, + 18, + 18, + 18, + 18, + 18, + 18, + 18, + 18, + 18, + 18, + 18, + 18, + 18, + 18, + 18, + 18, + 19, + 19, + 19, + 19, + 19, + 19, + 19, + 19, + 19, + 19, + 19, + 19, + 19, + 19, + 19, + 19, + 19, + 19, + 19, + 19, + 19, + 19, + 19, + 19, + 19, + 19, + 19, + 19, + 19, + 19, + 19, + 19, + 19, + 19, + 19, + 19, + 19, + 19, + 19, + 19, + 19, + 19, + 20, + 20, + 20, + 20, + 20, + 20, + 20, + 20, + 20, + 20, + 20, + 20, + 20, + 20, + 20, + 20, + 20, + 20, + 20, + 20, + 20, + 20, + 20, + 20, + 20, + 20, + 20, + 20, + 20, + 20, + 20, + 20, + 20, + 20, + 20, + 20, + 20, + 20, + 20, + 20, + 20, + 20, + 20, + 20, + 20, + 20, + 20, + 20, + 20, + 20, + 20, + 21, + 21, + 21, + 21, + 21, + 21, + 21, + 21, + 21, + 21, + 21, + 21, + 21, + 21, + 21, + 21, + 21, + 21, + 21, + 21, + 21, + 21, + 21, + 21, + 21, + 21, + 21, + 21, + 21, + 21, + 21, + 21, + 21, + 21, + 21, + 21, + 21, + 21, + 21, + 21, + 21, + 21, + 21, + 21, + 21, + 21, + 21, + 21, + 21, + 21, + 21, + 22, + 22, + 22, + 22, + 22, + 22, + 22, + 22, + 22, + 22, + 22, + 22, + 22, + 22, + 22, + 22, + 22, + 22, + 22, + 22, + 22, + 22, + 22, + 22, + 22, + 22, + 22, + 22, + 22, + 22, + 22, + 22, + 22, + 22, + 22, + 22, + 22, + 22, + 22, + 22, + 22, + 22, + 22, + 22, + 22, + 22, + 23, + 23, + 23, + 23, + 23, + 23, + 23, + 23, + 23, + 23, + 23, + 23, + 23, + 23, + 23, + 23, + 23, + 23, + 23, + 23, + 23, + 23, + 23, + 23, + 23, + 23, + 23, + 23, + 23, + 23, + 23, + 23, + 23, + 23, + 23, + 23, + 23, + 23, + 23, + 23, + 23, + 23, + 23, + 23, + 23, + 23, + 23, + 24, + 24, + 24, + 24, + 24, + 24, + 24, + 24, + 24, + 24, + 24, + 24, + 24, + 24, + 24, + 24, + 24, + 24, + 24, + 24, + 24, + 24, + 24, + 24, + 24, + 24, + 24, + 24, + 24, + 24, + 24, + 24, + 24, + 24, + 24, + 24, + 24, + 24, + 24, + 25, + 25, + 25, + 25, + 25, + 25, + 25, + 25, + 25, + 25, + 25, + 25, + 25, + 25, + 25, + 25, + 25, + 25, + 25, + 25, + 25, + 25, + 25, + 25, + 25, + 25, + 25, + 25, + 25, + 25, + 25, + 25, + 25, + 25, + 25, + 25, + 25, + 25, + 25, + 25, + 25, + 25, + 25, + 25, + 25, + 25, + 25, + 25, + 25, + 25, + 25, + 26, + 26, + 26, + 26, + 26, + 26, + 26, + 26, + 26, + 26, + 26, + 26, + 26, + 26, + 26, + 26, + 26, + 26, + 26, + 26, + 26, + 26, + 26, + 26, + 26, + 26, + 26, + 26, + 26, + 26, + 26, + 26, + 26, + 26, + 26, + 26, + 26, + 26, + 26, + 26, + 26, + 26, + 26, + 27, + 27, + 27, + 27, + 27, + 27, + 27, + 27, + 27, + 27, + 27, + 27, + 27, + 27, + 27, + 27, + 27, + 27, + 27, + 27, + 27, + 27, + 27, + 27, + 27, + 27, + 27, + 27, + 27, + 27, + 27, + 27, + 27, + 27, + 27, + 27, + 27, + 27, + 27, + 27, + 28, + 28, + 28, + 28, + 28, + 28, + 28, + 28, + 28, + 28, + 28, + 28, + 28, + 28, + 28, + 28, + 28, + 28, + 28, + 28, + 28, + 28, + 29, + 29, + 29, + 29, + 29, + 29, + 29, + 29, + 29, + 29, + 29, + 29, + 29, + 29, + 29, + 29, + 29, + 29, + 29, + 29, + 29, + 29, + 29, + 29, + 29, + 29, + 29, + 29, + 29, + 29, + 29, + 29, + 29, + 29, + 30, + 30, + 30, + 30, + 30, + 30, + 30, + 30, + 30, + 30, + 30, + 30, + 30, + 30, + 30, + 30, + 30, + 30, + 30, + 30, + 30, + 30, + 30, + 30, + 30, + 30, + 30, + 30, + 30, + 30, + 30, + 30, + 30, + 30, + 30, + 30, + 30, + 30, + 30, + 30, + 30, + 30, + 30, + 31, + 31, + 31, + 31, + 31, + 31, + 31, + 31, + 31, + 31, + 31, + 31, + 31, + 31, + 31, + 31, + 31, + 31, + 31, + 31, + 31, + 31, + 31, + 31, + 31, + 31, + 31, + 31, + 31, + 31, + 31, + 31, + 31, + 31, + 31, + 31, + 31, + 31, + 31, + 31, + 31, + 31, + 31, + 31, + 31, + 32, + 32, + 32, + 32, + 32, + 32, + 32, + 32, + 32, + 32, + 32, + 32, + 32, + 32, + 32, + 32, + 32, + 32, + 32, + 32, + 32, + 32, + 32, + 32, + 32, + 32, + 32, + 32, + 32, + 32, + 32, + 32, + 32, + 32, + 32, + 32, + 32, + 32, + 32, + 32, + 32, + 32, + 32, + 32, + 32, + 32, + 32, + 32, + 32, + 32, + 33, + 33, + 33, + 33, + 33, + 33, + 33, + 33, + 33, + 33, + 33, + 33, + 33, + 33, + 33, + 33, + 33, + 33, + 33, + 33, + 33, + 33, + 33, + 33, + 33, + 33, + 33, + 33, + 33, + 33, + 33, + 33, + 33, + 33, + 33, + 33, + 33, + 33, + 33, + 33, + 33, + 33, + 33, + 33, + 34, + 34, + 34, + 34, + 34, + 34, + 34, + 34, + 34, + 34, + 34, + 34, + 34, + 34, + 34, + 34, + 34, + 34, + 34, + 34, + 34, + 34, + 34, + 34, + 34, + 34, + 34, + 34, + 34, + 34, + 34, + 34, + 34, + 34, + 34, + 34, + 34, + 34, + 34, + 35, + 35, + 35, + 35, + 35, + 35, + 35, + 35, + 35, + 35, + 35, + 35, + 35, + 35, + 35, + 35, + 35, + 35, + 35, + 35, + 35, + 35, + 35, + 35, + 35, + 35, + 35, + 35, + 35, + 35, + 35, + 35, + 35, + 35, + 35, + 35, + 35, + 35, + 35, + 35, + 35, + 35, + 35, + 36, + 36, + 36, + 36, + 36, + 36, + 36, + 36, + 36, + 36, + 36, + 36, + 36, + 36, + 36, + 36, + 36, + 36, + 36, + 36, + 36, + 36, + 36, + 36, + 36, + 36, + 36, + 36, + 36, + 36, + 36, + 36, + 36, + 36, + 36, + 36, + 36, + 36, + 36, + 36, + 36, + 36, + 36, + 36, + 36, + 36, + 37, + 37, + 37, + 37, + 37, + 37, + 37, + 37, + 37, + 37, + 37, + 37, + 37, + 37, + 37, + 37, + 37, + 37, + 37, + 37, + 37, + 37, + 37, + 37, + 37, + 37, + 37, + 37, + 37, + 37, + 37, + 37, + 37, + 37, + 38, + 38, + 38, + 38, + 38, + 38, + 38, + 38, + 38, + 38, + 38, + 38, + 38, + 38, + 38, + 38, + 38, + 38, + 38, + 38, + 38, + 38, + 38, + 38, + 38, + 38, + 38, + 38, + 38, + 38, + 38, + 38, + 38, + 38, + 38, + 38, + 38, + 38, + 38, + 38, + 38, + 38, + 38, + 38, + 38, + 39, + 39, + 39, + 39, + 39, + 39, + 39, + 39, + 39, + 39, + 39, + 39, + 39, + 39, + 39, + 39, + 39, + 39, + 39, + 39, + 39, + 39, + 39, + 39, + 39, + 39, + 39, + 39, + 39, + 39, + 39, + 39, + 39, + 39, + 39, + 39, + 39, + 39, + 39, + 39, + 39, + 39, + 39, + 40, + 40, + 40, + 40, + 40, + 40, + 40, + 40, + 40, + 40, + 40, + 40, + 40, + 40, + 40, + 40, + 40, + 40, + 40, + 40, + 40, + 40, + 40, + 40, + 40, + 40, + 40, + 40, + 40, + 40, + 40, + 40, + 40, + 40, + 40, + 40, + 40, + 40, + 40, + 40, + 40, + 40, + 40, + 40, + 40, + 40, + 41, + 41, + 41, + 41, + 41, + 41, + 41, + 41, + 41, + 41, + 41, + 41, + 41, + 41, + 41, + 41, + 41, + 41, + 41, + 41, + 41, + 41, + 41, + 41, + 41, + 41, + 41, + 41, + 41, + 41, + 41, + 41, + 41, + 41, + 41, + 41, + 41, + 41, + 41, + 41, + 41, + 41, + 41, + 41, + 41, + 41, + 41, + 42, + 42, + 42, + 42, + 42, + 42, + 42, + 42, + 42, + 42, + 42, + 42, + 42, + 42, + 42, + 42, + 42, + 42, + 42, + 42, + 42, + 42, + 42, + 42, + 42, + 42, + 42, + 42, + 42, + 42, + 42, + 42, + 42, + 43, + 43, + 43, + 43, + 43, + 43, + 43, + 43, + 43, + 43, + 43, + 43, + 43, + 43, + 43, + 43, + 43, + 43, + 43, + 43, + 43, + 43, + 43, + 43, + 43, + 43, + 43, + 43, + 43, + 43, + 43, + 43, + 43, + 43, + 43, + 43, + 43, + 43, + 43, + 43, + 44, + 44, + 44, + 44, + 44, + 44, + 44, + 44, + 44, + 44, + 44, + 44, + 44, + 44, + 44, + 44, + 44, + 44, + 44, + 44, + 44, + 44, + 44, + 44, + 44, + 44, + 44, + 44, + 44, + 44, + 44, + 44, + 44, + 44, + 44, + 44, + 44, + 44, + 44, + 44, + 44, + 44, + 44, + 45, + 45, + 45, + 45, + 45, + 45, + 45, + 45, + 45, + 45, + 45, + 45, + 45, + 45, + 45, + 45, + 45, + 45, + 45, + 45, + 45, + 45, + 45, + 45, + 45, + 45, + 45, + 45, + 45, + 45, + 45, + 45, + 45, + 45, + 46, + 46, + 46, + 46, + 46, + 46, + 46, + 46, + 46, + 46, + 46, + 46, + 46, + 46, + 46, + 46, + 46, + 46, + 46, + 46, + 46, + 46, + 46, + 46, + 46, + 46, + 46, + 46, + 46, + 46, + 46, + 46, + 46, + 46, + 46, + 46, + 46, + 46, + 46, + 46, + 46, + 46, + 46, + 46, + 46, + 46, + 46, + 46, + 47, + 47, + 47, + 47, + 47, + 47, + 47, + 47, + 47, + 47, + 47, + 47, + 47, + 47, + 47, + 47, + 47, + 47, + 47, + 47, + 47, + 47, + 47, + 47, + 47, + 47, + 47, + 47, + 48, + 48, + 48, + 48, + 48, + 48, + 48, + 48, + 48, + 48, + 48, + 48, + 48, + 48, + 48, + 48, + 48, + 48, + 48, + 48, + 48, + 48, + 48, + 48, + 48, + 48, + 48, + 48, + 48, + 48, + 48, + 48, + 48, + 48, + 48, + 48, + 48, + 48, + 48, + 48, + 48, + 48, + 48, + 48, + 48, + 49, + 49, + 49, + 49, + 49, + 49, + 49, + 49, + 49, + 49, + 49, + 49, + 49, + 49, + 49, + 49, + 49, + 49, + 49, + 49, + 49, + 49, + 49, + 49, + 49, + 49, + 49, + 49, + 49, + 49, + 49, + 49, + 49, + 49, + 49, + 49, + 49, + 49, + 49, + 49, + 49, + 49, + 49, + 50, + 50, + 50, + 50, + 50, + 50, + 50, + 50, + 50, + 50, + 50, + 50, + 50, + 50, + 50, + 50, + 50, + 50, + 50, + 50, + 50, + 50, + 50, + 50, + 50, + 50, + 50, + 50, + 50, + 50, + 50, + 50, + 50, + 50 + ], + "col": [ + 0, + 1, + 2, + 3, + 4, + 5, + 6, + 7, + 8, + 9, + 10, + 11, + 12, + 13, + 14, + 15, + 16, + 17, + 18, + 19, + 20, + 21, + 22, + 23, + 24, + 25, + 26, + 29, + 30, + 31, + 32, + 33, + 34, + 35, + 36, + 37, + 38, + 39, + 40, + 41, + 42, + 43, + 44, + 45, + 46, + 47, + 48, + 49, + 50, + 0, + 1, + 2, + 3, + 4, + 5, + 6, + 7, + 8, + 9, + 10, + 11, + 12, + 13, + 14, + 15, + 16, + 17, + 18, + 19, + 20, + 21, + 22, + 23, + 24, + 25, + 26, + 27, + 28, + 29, + 30, + 31, + 32, + 33, + 34, + 35, + 36, + 37, + 38, + 39, + 40, + 41, + 42, + 43, + 44, + 45, + 46, + 47, + 48, + 49, + 50, + 0, + 1, + 2, + 3, + 4, + 5, + 6, + 7, + 8, + 9, + 10, + 11, + 12, + 13, + 14, + 15, + 16, + 17, + 18, + 19, + 20, + 21, + 22, + 23, + 24, + 25, + 26, + 27, + 28, + 29, + 30, + 31, + 32, + 33, + 34, + 35, + 36, + 37, + 38, + 39, + 40, + 41, + 42, + 43, + 44, + 45, + 46, + 47, + 48, + 49, + 50, + 0, + 1, + 2, + 3, + 4, + 6, + 7, + 8, + 9, + 10, + 11, + 12, + 13, + 14, + 15, + 16, + 17, + 18, + 19, + 20, + 21, + 22, + 23, + 24, + 25, + 28, + 31, + 32, + 33, + 34, + 35, + 36, + 38, + 39, + 40, + 41, + 43, + 44, + 45, + 46, + 48, + 49, + 50, + 0, + 1, + 2, + 3, + 4, + 5, + 6, + 7, + 8, + 9, + 10, + 11, + 12, + 13, + 14, + 15, + 16, + 17, + 18, + 19, + 20, + 21, + 22, + 23, + 24, + 25, + 26, + 29, + 30, + 31, + 32, + 33, + 34, + 35, + 36, + 37, + 38, + 39, + 40, + 41, + 42, + 43, + 44, + 45, + 46, + 48, + 49, + 0, + 1, + 2, + 4, + 5, + 6, + 7, + 8, + 9, + 10, + 11, + 12, + 13, + 14, + 15, + 16, + 17, + 18, + 19, + 20, + 21, + 22, + 23, + 24, + 25, + 26, + 27, + 28, + 29, + 30, + 31, + 32, + 33, + 34, + 35, + 36, + 37, + 38, + 39, + 40, + 41, + 42, + 43, + 44, + 45, + 46, + 48, + 49, + 50, + 0, + 1, + 2, + 3, + 4, + 5, + 6, + 7, + 8, + 9, + 10, + 11, + 12, + 13, + 14, + 15, + 16, + 17, + 18, + 19, + 20, + 21, + 22, + 23, + 24, + 25, + 26, + 27, + 29, + 30, + 31, + 32, + 33, + 34, + 35, + 36, + 38, + 39, + 40, + 41, + 44, + 45, + 46, + 48, + 49, + 0, + 1, + 2, + 3, + 4, + 5, + 6, + 7, + 8, + 9, + 10, + 11, + 12, + 13, + 14, + 15, + 16, + 17, + 18, + 19, + 20, + 21, + 22, + 23, + 25, + 26, + 27, + 30, + 31, + 32, + 33, + 34, + 35, + 36, + 38, + 39, + 40, + 41, + 45, + 46, + 47, + 48, + 49, + 0, + 1, + 2, + 3, + 4, + 5, + 6, + 7, + 8, + 9, + 10, + 11, + 12, + 13, + 14, + 15, + 16, + 17, + 18, + 19, + 20, + 21, + 22, + 23, + 25, + 26, + 28, + 30, + 31, + 32, + 34, + 35, + 36, + 38, + 39, + 40, + 41, + 42, + 43, + 44, + 45, + 46, + 48, + 49, + 50, + 0, + 1, + 2, + 3, + 4, + 5, + 6, + 7, + 8, + 9, + 10, + 11, + 12, + 13, + 14, + 15, + 16, + 17, + 18, + 20, + 21, + 22, + 23, + 24, + 25, + 26, + 31, + 32, + 33, + 35, + 36, + 38, + 39, + 40, + 41, + 45, + 46, + 47, + 48, + 49, + 0, + 1, + 2, + 3, + 4, + 5, + 6, + 7, + 8, + 9, + 10, + 11, + 12, + 13, + 14, + 15, + 16, + 17, + 18, + 19, + 20, + 21, + 22, + 23, + 25, + 26, + 27, + 30, + 31, + 32, + 33, + 34, + 35, + 36, + 38, + 39, + 40, + 41, + 44, + 45, + 46, + 48, + 49, + 0, + 1, + 2, + 3, + 4, + 5, + 6, + 7, + 8, + 9, + 10, + 11, + 12, + 13, + 14, + 15, + 16, + 17, + 18, + 19, + 20, + 21, + 22, + 23, + 25, + 26, + 30, + 32, + 33, + 34, + 35, + 36, + 38, + 39, + 40, + 41, + 43, + 44, + 46, + 48, + 49, + 50, + 0, + 1, + 2, + 3, + 4, + 5, + 6, + 7, + 8, + 9, + 10, + 11, + 12, + 13, + 14, + 15, + 16, + 17, + 18, + 19, + 20, + 21, + 22, + 23, + 24, + 25, + 26, + 27, + 28, + 29, + 30, + 31, + 32, + 33, + 34, + 35, + 36, + 37, + 38, + 39, + 40, + 41, + 42, + 43, + 44, + 45, + 46, + 47, + 48, + 49, + 50, + 0, + 1, + 2, + 3, + 4, + 5, + 6, + 7, + 8, + 9, + 10, + 11, + 12, + 13, + 14, + 15, + 16, + 17, + 18, + 19, + 20, + 21, + 22, + 23, + 24, + 25, + 27, + 29, + 30, + 31, + 32, + 33, + 34, + 35, + 36, + 40, + 41, + 42, + 43, + 44, + 45, + 46, + 47, + 0, + 1, + 2, + 3, + 4, + 5, + 6, + 7, + 8, + 9, + 10, + 11, + 12, + 13, + 14, + 15, + 17, + 18, + 20, + 21, + 22, + 23, + 24, + 25, + 26, + 27, + 29, + 30, + 31, + 32, + 33, + 34, + 35, + 36, + 38, + 39, + 40, + 41, + 44, + 45, + 46, + 48, + 49, + 0, + 1, + 2, + 3, + 4, + 5, + 6, + 7, + 8, + 9, + 10, + 11, + 12, + 13, + 14, + 15, + 16, + 17, + 18, + 19, + 20, + 21, + 22, + 23, + 24, + 25, + 26, + 27, + 29, + 30, + 31, + 32, + 33, + 34, + 35, + 36, + 38, + 39, + 40, + 41, + 42, + 44, + 45, + 46, + 48, + 49, + 50, + 0, + 1, + 2, + 3, + 4, + 5, + 6, + 7, + 8, + 9, + 10, + 11, + 12, + 13, + 15, + 16, + 17, + 18, + 19, + 20, + 21, + 22, + 23, + 24, + 25, + 26, + 27, + 28, + 29, + 30, + 31, + 32, + 33, + 34, + 35, + 36, + 37, + 38, + 39, + 40, + 41, + 42, + 43, + 44, + 46, + 47, + 48, + 49, + 50, + 0, + 1, + 2, + 3, + 4, + 5, + 6, + 7, + 8, + 9, + 10, + 11, + 12, + 13, + 14, + 15, + 16, + 17, + 18, + 19, + 20, + 21, + 22, + 23, + 24, + 25, + 26, + 27, + 28, + 29, + 30, + 31, + 32, + 33, + 34, + 35, + 36, + 37, + 38, + 39, + 40, + 41, + 42, + 43, + 44, + 45, + 46, + 48, + 49, + 50, + 0, + 1, + 2, + 3, + 4, + 5, + 6, + 7, + 8, + 9, + 10, + 11, + 12, + 13, + 14, + 15, + 16, + 17, + 18, + 19, + 20, + 21, + 22, + 23, + 24, + 25, + 26, + 27, + 28, + 29, + 30, + 31, + 32, + 33, + 34, + 35, + 37, + 38, + 39, + 41, + 42, + 43, + 44, + 45, + 46, + 47, + 48, + 49, + 50, + 0, + 1, + 2, + 3, + 4, + 5, + 6, + 7, + 8, + 10, + 11, + 12, + 13, + 15, + 16, + 17, + 18, + 19, + 20, + 21, + 22, + 24, + 25, + 26, + 27, + 30, + 31, + 32, + 34, + 35, + 36, + 37, + 39, + 40, + 41, + 42, + 43, + 44, + 46, + 47, + 48, + 49, + 0, + 1, + 2, + 3, + 4, + 5, + 6, + 7, + 8, + 9, + 10, + 11, + 12, + 13, + 14, + 15, + 16, + 17, + 18, + 19, + 20, + 21, + 22, + 23, + 24, + 25, + 26, + 27, + 28, + 29, + 30, + 31, + 32, + 33, + 34, + 35, + 36, + 37, + 38, + 39, + 40, + 41, + 42, + 43, + 44, + 45, + 46, + 47, + 48, + 49, + 50, + 0, + 1, + 2, + 3, + 4, + 5, + 6, + 7, + 8, + 9, + 10, + 11, + 12, + 13, + 14, + 15, + 16, + 17, + 18, + 19, + 20, + 21, + 22, + 23, + 24, + 25, + 26, + 27, + 28, + 29, + 30, + 31, + 32, + 33, + 34, + 35, + 36, + 37, + 38, + 39, + 40, + 41, + 42, + 43, + 44, + 45, + 46, + 47, + 48, + 49, + 50, + 0, + 1, + 2, + 3, + 4, + 5, + 6, + 7, + 8, + 9, + 10, + 11, + 12, + 13, + 14, + 15, + 16, + 17, + 18, + 19, + 20, + 21, + 22, + 23, + 24, + 25, + 26, + 27, + 28, + 29, + 31, + 32, + 35, + 36, + 38, + 40, + 41, + 42, + 43, + 44, + 45, + 46, + 47, + 48, + 49, + 50, + 0, + 1, + 2, + 3, + 4, + 5, + 6, + 7, + 8, + 9, + 10, + 11, + 12, + 13, + 14, + 15, + 16, + 17, + 18, + 20, + 21, + 22, + 23, + 24, + 25, + 26, + 27, + 29, + 30, + 31, + 32, + 33, + 34, + 35, + 36, + 37, + 38, + 39, + 40, + 41, + 42, + 43, + 44, + 45, + 46, + 48, + 49, + 0, + 1, + 2, + 3, + 4, + 5, + 6, + 9, + 12, + 13, + 14, + 15, + 16, + 17, + 18, + 19, + 20, + 21, + 22, + 23, + 24, + 25, + 27, + 28, + 29, + 31, + 32, + 33, + 35, + 36, + 37, + 40, + 43, + 44, + 46, + 47, + 48, + 49, + 50, + 0, + 1, + 2, + 3, + 4, + 5, + 6, + 7, + 8, + 9, + 10, + 11, + 12, + 13, + 14, + 15, + 16, + 17, + 18, + 19, + 20, + 21, + 22, + 23, + 24, + 25, + 26, + 27, + 28, + 29, + 30, + 31, + 32, + 33, + 34, + 35, + 36, + 37, + 38, + 39, + 40, + 41, + 42, + 43, + 44, + 45, + 46, + 47, + 48, + 49, + 50, + 0, + 1, + 2, + 4, + 5, + 6, + 7, + 8, + 9, + 10, + 11, + 12, + 14, + 15, + 16, + 17, + 18, + 19, + 20, + 21, + 22, + 23, + 25, + 26, + 28, + 30, + 32, + 33, + 34, + 35, + 36, + 37, + 38, + 39, + 40, + 41, + 42, + 43, + 44, + 46, + 48, + 49, + 50, + 1, + 2, + 5, + 6, + 7, + 10, + 12, + 13, + 14, + 15, + 16, + 17, + 18, + 19, + 20, + 21, + 22, + 23, + 24, + 25, + 27, + 29, + 30, + 31, + 32, + 33, + 34, + 35, + 36, + 37, + 38, + 39, + 40, + 41, + 42, + 43, + 44, + 46, + 48, + 49, + 1, + 2, + 3, + 5, + 8, + 12, + 16, + 17, + 18, + 20, + 21, + 22, + 24, + 25, + 26, + 28, + 30, + 37, + 40, + 43, + 45, + 50, + 0, + 1, + 2, + 4, + 5, + 6, + 12, + 13, + 14, + 15, + 16, + 17, + 18, + 20, + 21, + 22, + 23, + 24, + 25, + 27, + 29, + 30, + 31, + 32, + 33, + 36, + 37, + 38, + 39, + 42, + 44, + 46, + 48, + 49, + 0, + 1, + 2, + 4, + 5, + 6, + 7, + 8, + 10, + 11, + 12, + 13, + 14, + 15, + 16, + 17, + 18, + 19, + 20, + 21, + 23, + 25, + 26, + 27, + 28, + 29, + 30, + 31, + 32, + 33, + 34, + 35, + 36, + 37, + 38, + 39, + 40, + 41, + 42, + 44, + 46, + 47, + 48, + 0, + 1, + 2, + 3, + 4, + 5, + 6, + 7, + 8, + 9, + 10, + 12, + 13, + 14, + 15, + 16, + 17, + 18, + 19, + 20, + 21, + 22, + 23, + 24, + 25, + 27, + 29, + 30, + 31, + 32, + 33, + 34, + 35, + 36, + 37, + 38, + 39, + 41, + 42, + 43, + 44, + 46, + 48, + 49, + 50, + 0, + 1, + 2, + 3, + 4, + 5, + 6, + 7, + 8, + 9, + 10, + 11, + 12, + 13, + 14, + 15, + 16, + 17, + 18, + 19, + 20, + 21, + 22, + 23, + 24, + 25, + 26, + 27, + 29, + 30, + 31, + 32, + 33, + 34, + 35, + 36, + 37, + 38, + 39, + 40, + 41, + 42, + 43, + 44, + 45, + 46, + 47, + 48, + 49, + 50, + 0, + 1, + 2, + 3, + 4, + 5, + 6, + 7, + 9, + 10, + 11, + 12, + 13, + 14, + 15, + 16, + 17, + 18, + 20, + 21, + 23, + 24, + 25, + 26, + 27, + 29, + 30, + 31, + 32, + 33, + 34, + 36, + 37, + 38, + 39, + 40, + 41, + 42, + 43, + 44, + 46, + 48, + 49, + 50, + 0, + 1, + 2, + 3, + 4, + 5, + 6, + 7, + 8, + 10, + 11, + 12, + 13, + 14, + 15, + 16, + 17, + 18, + 19, + 20, + 21, + 23, + 25, + 26, + 27, + 30, + 31, + 32, + 33, + 34, + 35, + 36, + 38, + 39, + 40, + 41, + 43, + 44, + 46, + 0, + 1, + 2, + 3, + 4, + 5, + 6, + 7, + 8, + 9, + 10, + 11, + 12, + 13, + 14, + 15, + 16, + 17, + 18, + 19, + 20, + 21, + 22, + 23, + 24, + 25, + 26, + 27, + 30, + 31, + 32, + 34, + 35, + 36, + 37, + 38, + 39, + 40, + 41, + 43, + 44, + 45, + 48, + 0, + 1, + 2, + 3, + 4, + 5, + 6, + 7, + 8, + 9, + 10, + 11, + 12, + 13, + 14, + 15, + 16, + 17, + 19, + 20, + 21, + 22, + 23, + 24, + 25, + 26, + 27, + 29, + 30, + 31, + 32, + 33, + 34, + 35, + 36, + 37, + 38, + 39, + 40, + 41, + 43, + 44, + 45, + 46, + 48, + 49, + 0, + 1, + 2, + 4, + 5, + 12, + 16, + 17, + 18, + 19, + 20, + 21, + 23, + 24, + 25, + 26, + 27, + 28, + 29, + 30, + 31, + 32, + 33, + 35, + 36, + 37, + 38, + 41, + 42, + 43, + 46, + 47, + 49, + 50, + 0, + 1, + 2, + 3, + 4, + 5, + 6, + 7, + 8, + 9, + 10, + 11, + 12, + 14, + 15, + 16, + 17, + 18, + 20, + 21, + 22, + 23, + 25, + 26, + 27, + 29, + 30, + 31, + 32, + 33, + 34, + 35, + 36, + 37, + 38, + 39, + 40, + 41, + 42, + 43, + 45, + 46, + 47, + 48, + 50, + 0, + 1, + 2, + 3, + 4, + 5, + 6, + 7, + 8, + 9, + 10, + 11, + 12, + 14, + 15, + 16, + 17, + 18, + 19, + 20, + 21, + 23, + 25, + 26, + 27, + 29, + 30, + 31, + 32, + 33, + 34, + 35, + 36, + 38, + 39, + 40, + 42, + 45, + 46, + 47, + 48, + 49, + 50, + 0, + 1, + 2, + 3, + 4, + 5, + 6, + 7, + 8, + 9, + 10, + 11, + 12, + 13, + 14, + 15, + 16, + 17, + 19, + 20, + 21, + 22, + 23, + 24, + 25, + 26, + 27, + 28, + 30, + 32, + 33, + 34, + 35, + 36, + 38, + 39, + 40, + 41, + 42, + 43, + 44, + 45, + 46, + 48, + 49, + 50, + 0, + 1, + 2, + 3, + 4, + 5, + 6, + 7, + 8, + 9, + 10, + 11, + 12, + 13, + 14, + 15, + 16, + 17, + 18, + 19, + 20, + 21, + 22, + 23, + 25, + 26, + 27, + 30, + 31, + 32, + 33, + 34, + 35, + 36, + 37, + 38, + 40, + 41, + 42, + 43, + 44, + 45, + 46, + 47, + 48, + 49, + 50, + 0, + 1, + 2, + 4, + 5, + 8, + 12, + 13, + 15, + 16, + 17, + 18, + 19, + 20, + 21, + 22, + 23, + 25, + 26, + 27, + 29, + 30, + 31, + 32, + 33, + 37, + 38, + 39, + 40, + 41, + 42, + 46, + 47, + 0, + 1, + 2, + 3, + 4, + 5, + 8, + 11, + 12, + 13, + 16, + 17, + 18, + 19, + 20, + 21, + 22, + 23, + 24, + 25, + 26, + 27, + 28, + 31, + 32, + 33, + 34, + 35, + 36, + 37, + 38, + 40, + 41, + 43, + 44, + 45, + 47, + 48, + 49, + 50, + 0, + 1, + 2, + 3, + 4, + 5, + 6, + 8, + 10, + 11, + 12, + 13, + 14, + 15, + 16, + 17, + 18, + 19, + 20, + 21, + 22, + 23, + 24, + 25, + 26, + 27, + 29, + 30, + 31, + 32, + 33, + 34, + 35, + 36, + 40, + 41, + 43, + 44, + 45, + 46, + 48, + 49, + 50, + 0, + 1, + 2, + 3, + 4, + 5, + 6, + 7, + 8, + 9, + 10, + 12, + 13, + 14, + 15, + 17, + 18, + 20, + 21, + 22, + 23, + 25, + 28, + 32, + 35, + 36, + 38, + 39, + 40, + 41, + 43, + 44, + 45, + 46, + 0, + 1, + 2, + 3, + 4, + 5, + 6, + 7, + 8, + 9, + 10, + 11, + 12, + 13, + 14, + 15, + 16, + 17, + 18, + 19, + 20, + 21, + 22, + 23, + 24, + 25, + 26, + 27, + 29, + 30, + 31, + 32, + 33, + 34, + 36, + 37, + 38, + 39, + 40, + 41, + 42, + 44, + 45, + 46, + 47, + 48, + 49, + 50, + 0, + 1, + 2, + 7, + 9, + 12, + 13, + 16, + 18, + 19, + 20, + 21, + 22, + 24, + 25, + 30, + 32, + 37, + 38, + 39, + 41, + 42, + 43, + 46, + 47, + 48, + 49, + 50, + 0, + 1, + 2, + 3, + 4, + 5, + 6, + 7, + 8, + 9, + 10, + 11, + 12, + 14, + 15, + 16, + 17, + 18, + 19, + 20, + 21, + 22, + 23, + 24, + 25, + 26, + 27, + 29, + 30, + 31, + 32, + 33, + 35, + 36, + 38, + 39, + 40, + 41, + 43, + 44, + 46, + 47, + 48, + 49, + 50, + 0, + 1, + 2, + 3, + 4, + 5, + 6, + 7, + 8, + 9, + 10, + 11, + 12, + 14, + 15, + 16, + 17, + 18, + 19, + 20, + 21, + 22, + 23, + 24, + 25, + 26, + 27, + 29, + 31, + 32, + 33, + 36, + 37, + 39, + 40, + 41, + 43, + 44, + 46, + 47, + 48, + 49, + 50, + 0, + 1, + 2, + 3, + 5, + 8, + 11, + 12, + 15, + 16, + 17, + 18, + 20, + 21, + 22, + 24, + 25, + 26, + 28, + 31, + 32, + 33, + 37, + 38, + 39, + 40, + 41, + 43, + 44, + 46, + 47, + 48, + 49, + 50 + ], + "data": [ + [ + 1.0, + 45 + ], + [ + 0.004218924957711749, + 6 + ], + [ + 0.002132969526864034, + 6 + ], + [ + 0.0015524681115020652, + 4 + ], + [ + 2.343168565262229e-05, + 1 + ], + [ + 0.012900511616977922, + 4 + ], + [ + 0.01148779618166197, + 4 + ], + [ + 0.0016229534226449278, + 4 + ], + [ + 0.00048433123759422235, + 1 + ], + [ + 0.0012647859645890725, + 1 + ], + [ + 0.0008624770636198256, + 2 + ], + [ + 0.0049364427625699005, + 2 + ], + [ + 0.013318780164327996, + 12 + ], + [ + 0.002439031001478623, + 2 + ], + [ + 6.40340793377989e-05, + 2 + ], + [ + 0.000368642501629439, + 1 + ], + [ + 0.01419650868508279, + 5 + ], + [ + 0.0015627613147950604, + 2 + ], + [ + 0.035731430943137195, + 15 + ], + [ + 0.0002411697339737424, + 1 + ], + [ + 0.0037387643274763476, + 8 + ], + [ + 0.0006314048749140795, + 9 + ], + [ + 0.04735481800405453, + 5 + ], + [ + 0.0010557562238509232, + 4 + ], + [ + 0.01444477912211768, + 3 + ], + [ + 0.010089333981885279, + 9 + ], + [ + 0.012804022300996493, + 3 + ], + [ + 0.02595838830442802, + 2 + ], + [ + 0.0005406453124842582, + 1 + ], + [ + 0.024601469123262953, + 3 + ], + [ + 0.030215266809111973, + 3 + ], + [ + 0.0019607166755994205, + 1 + ], + [ + 0.0006001540779327475, + 1 + ], + [ + 0.0032274743175395304, + 3 + ], + [ + 0.0013226095574016524, + 3 + ], + [ + 0.0010072796726068975, + 1 + ], + [ + 0.013867301299581046, + 3 + ], + [ + 0.05339746714013099, + 2 + ], + [ + 0.0008893014072414582, + 2 + ], + [ + 0.015833155544939054, + 4 + ], + [ + 0.005458164259543997, + 1 + ], + [ + 0.24164008955597768, + 9 + ], + [ + 0.002102028323076704, + 1 + ], + [ + 0.026634365020902367, + 1 + ], + [ + 0.016321980765532592, + 5 + ], + [ + 0.03199471483463757, + 4 + ], + [ + 0.024950659722411058, + 9 + ], + [ + 0.020388715370429064, + 5 + ], + [ + 0.07254436753789326, + 7 + ], + [ + 0.004218924957711749, + 6 + ], + [ + 0.9999999999999999, + 102 + ], + [ + 0.08156806349227862, + 33 + ], + [ + 0.00308476405663916, + 5 + ], + [ + 0.06480141122896672, + 20 + ], + [ + 0.0012670525096658916, + 14 + ], + [ + 0.00878167075397953, + 16 + ], + [ + 0.011131284895199767, + 6 + ], + [ + 0.0002273973188638915, + 6 + ], + [ + 0.0007893588760578992, + 3 + ], + [ + 0.0032217981552437615, + 14 + ], + [ + 0.010705308773307356, + 8 + ], + [ + 0.03115410697622037, + 21 + ], + [ + 0.0042415251719229614, + 5 + ], + [ + 0.0004806159664728098, + 5 + ], + [ + 0.0055391966500411985, + 10 + ], + [ + 0.15913771283216224, + 12 + ], + [ + 0.1016653404901183, + 14 + ], + [ + 0.08868029422757899, + 24 + ], + [ + 0.04361090097888467, + 10 + ], + [ + 0.005676957602969197, + 21 + ], + [ + 0.019371777137994897, + 45 + ], + [ + 0.020056766729631807, + 8 + ], + [ + 0.0005281979213407318, + 6 + ], + [ + 0.0047683872933168385, + 8 + ], + [ + 0.05623781606448288, + 32 + ], + [ + 0.14991087684362384, + 11 + ], + [ + 0.0011102737464904746, + 4 + ], + [ + 0.010764970463964924, + 3 + ], + [ + 0.0033568997448982472, + 1 + ], + [ + 0.015219558876364992, + 8 + ], + [ + 0.04391466510854351, + 13 + ], + [ + 0.036374077363526165, + 12 + ], + [ + 0.08264534675906295, + 9 + ], + [ + 0.07165399633342881, + 9 + ], + [ + 0.0027318010105506123, + 11 + ], + [ + 0.015337321388806616, + 11 + ], + [ + 0.09550278052120152, + 8 + ], + [ + 0.0702801019602105, + 9 + ], + [ + 0.020938104212357738, + 6 + ], + [ + 0.015570640046338057, + 13 + ], + [ + 0.005610527156876183, + 6 + ], + [ + 0.43727415760588006, + 8 + ], + [ + 0.0023268173065785344, + 3 + ], + [ + 0.010690076655091089, + 4 + ], + [ + 0.012564429991034095, + 1 + ], + [ + 0.02535416761730084, + 13 + ], + [ + 0.011013266172173748, + 3 + ], + [ + 0.01518428052831407, + 7 + ], + [ + 0.004301606298722919, + 6 + ], + [ + 0.001955368426994351, + 2 + ], + [ + 0.002132969526864034, + 6 + ], + [ + 0.08156806349227862, + 33 + ], + [ + 0.9999999999999994, + 160 + ], + [ + 0.007850439815685046, + 9 + ], + [ + 0.00993223077384847, + 35 + ], + [ + 0.03011432072792764, + 20 + ], + [ + 0.0033708662837852034, + 9 + ], + [ + 0.000165599443441491, + 5 + ], + [ + 0.00022857000230060555, + 10 + ], + [ + 0.051669008881547365, + 7 + ], + [ + 0.0014729314218281588, + 16 + ], + [ + 0.002557108273380157, + 4 + ], + [ + 0.004768855533333084, + 29 + ], + [ + 0.00174421041793342, + 9 + ], + [ + 0.0002176670850444315, + 11 + ], + [ + 0.0026817253678791037, + 13 + ], + [ + 0.08170324164549889, + 15 + ], + [ + 0.008999538903734538, + 15 + ], + [ + 0.012019975218539508, + 21 + ], + [ + 0.004983149963728428, + 8 + ], + [ + 0.011375595386205178, + 39 + ], + [ + 0.009949950543146832, + 45 + ], + [ + 0.008071832805995195, + 9 + ], + [ + 0.003189174679280432, + 13 + ], + [ + 0.00045805845722737603, + 3 + ], + [ + 0.039380362845309734, + 44 + ], + [ + 0.009000659413183289, + 14 + ], + [ + 0.0011220041922311462, + 5 + ], + [ + 9.134702023769587e-05, + 1 + ], + [ + 0.00042300238911886686, + 1 + ], + [ + 0.0004628005200997778, + 5 + ], + [ + 0.0017784798172972526, + 3 + ], + [ + 0.0035246384336915307, + 9 + ], + [ + 0.0031761194610687962, + 9 + ], + [ + 0.03714885090861265, + 11 + ], + [ + 0.0007379444514245921, + 6 + ], + [ + 0.004687360424495027, + 11 + ], + [ + 0.00031576529510113333, + 2 + ], + [ + 0.09653603385779048, + 12 + ], + [ + 0.0042400005560859315, + 5 + ], + [ + 0.015597884938340675, + 16 + ], + [ + 0.05087679554079197, + 9 + ], + [ + 0.0021179903760098727, + 3 + ], + [ + 0.0003864338701714058, + 4 + ], + [ + 0.002629790702683872, + 4 + ], + [ + 0.007806085146953122, + 7 + ], + [ + 0.0005741978602258187, + 11 + ], + [ + 0.005128627896757849, + 6 + ], + [ + 0.013665633731278767, + 10 + ], + [ + 0.0020638239664239988, + 7 + ], + [ + 0.0025872639272902275, + 4 + ], + [ + 0.0015524681115020652, + 4 + ], + [ + 0.00308476405663916, + 5 + ], + [ + 0.007850439815685046, + 9 + ], + [ + 0.9999999999999977, + 75 + ], + [ + 0.0007308266323483723, + 3 + ], + [ + 0.007675886379421408, + 7 + ], + [ + 0.000682807002297416, + 3 + ], + [ + 0.009456924851119002, + 5 + ], + [ + 0.003276220126668925, + 2 + ], + [ + 0.0019911911644163887, + 4 + ], + [ + 0.13039482158990995, + 7 + ], + [ + 0.0007160142009642867, + 7 + ], + [ + 0.0026151952350392726, + 3 + ], + [ + 0.00013576435778528276, + 1 + ], + [ + 0.011759740634029039, + 4 + ], + [ + 0.00012180089659775574, + 1 + ], + [ + 0.1825584453228266, + 2 + ], + [ + 0.00020635184642455638, + 3 + ], + [ + 0.003536911415815888, + 5 + ], + [ + 0.0037105051708590897, + 10 + ], + [ + 0.004586394365063136, + 16 + ], + [ + 0.007357030892805752, + 4 + ], + [ + 9.630374475234332e-05, + 4 + ], + [ + 0.00010026613283201244, + 1 + ], + [ + 0.013169384890039522, + 10 + ], + [ + 0.010478270356460493, + 2 + ], + [ + 0.001398201049764502, + 2 + ], + [ + 0.0008607534127319006, + 2 + ], + [ + 0.00018460949629978444, + 1 + ], + [ + 0.003720400075592909, + 4 + ], + [ + 0.0002979809897291634, + 2 + ], + [ + 0.0002832428292026595, + 3 + ], + [ + 0.02680298296469942, + 5 + ], + [ + 0.032049696665434065, + 1 + ], + [ + 0.137478376326056, + 31 + ], + [ + 0.002924698741930086, + 5 + ], + [ + 0.004428700087627564, + 2 + ], + [ + 0.006022802790532297, + 5 + ], + [ + 0.014744232575059994, + 2 + ], + [ + 0.0028931391758152446, + 7 + ], + [ + 0.006575751842165871, + 2 + ], + [ + 0.0018226033708569048, + 2 + ], + [ + 0.0013204445873728583, + 1 + ], + [ + 2.343168565262229e-05, + 1 + ], + [ + 0.06480141122896672, + 20 + ], + [ + 0.00993223077384847, + 35 + ], + [ + 0.0007308266323483723, + 3 + ], + [ + 1.0000000000000007, + 79 + ], + [ + 0.0011403296292413312, + 4 + ], + [ + 0.0018615177997737147, + 9 + ], + [ + 0.0002916779197376429, + 5 + ], + [ + 3.612104654272118e-05, + 4 + ], + [ + 0.0010503244825597884, + 4 + ], + [ + 0.0011275689079551516, + 11 + ], + [ + 0.0002390541751163755, + 6 + ], + [ + 4.52799342986136e-05, + 6 + ], + [ + 0.12266557562271838, + 7 + ], + [ + 0.00028306043389629565, + 7 + ], + [ + 0.002967574554465361, + 11 + ], + [ + 0.008040314070252956, + 9 + ], + [ + 0.014434901223499032, + 13 + ], + [ + 6.647500084983288e-05, + 5 + ], + [ + 0.012474974369508509, + 4 + ], + [ + 0.014521737775408688, + 23 + ], + [ + 0.04199677450455754, + 36 + ], + [ + 0.005829443884895988, + 7 + ], + [ + 0.00022460753914081068, + 5 + ], + [ + 6.640172022612554e-05, + 2 + ], + [ + 0.014714169127840303, + 26 + ], + [ + 0.0034581993596368697, + 7 + ], + [ + 0.0006931078534345051, + 2 + ], + [ + 0.00941369408867205, + 8 + ], + [ + 0.0003859838527053786, + 4 + ], + [ + 0.0012138415769223484, + 6 + ], + [ + 0.001964410352804389, + 5 + ], + [ + 0.06282984202250802, + 6 + ], + [ + 0.00013587068065675856, + 6 + ], + [ + 0.02750558668148001, + 12 + ], + [ + 0.007379138093990009, + 1 + ], + [ + 0.048409704412159124, + 5 + ], + [ + 0.0014856485950272304, + 3 + ], + [ + 0.025825678307892532, + 18 + ], + [ + 0.01694458393197706, + 10 + ], + [ + 0.007452452822930352, + 2 + ], + [ + 0.0031450909404479722, + 1 + ], + [ + 0.020045764035145668, + 5 + ], + [ + 0.002154434494111093, + 1 + ], + [ + 0.003955004138966258, + 5 + ], + [ + 0.0005213422104349955, + 5 + ], + [ + 0.0046363114267590905, + 2 + ], + [ + 0.012900511616977922, + 4 + ], + [ + 0.0012670525096658916, + 14 + ], + [ + 0.03011432072792764, + 20 + ], + [ + 0.0011403296292413312, + 4 + ], + [ + 1.0000000000000002, + 60 + ], + [ + 0.001860139271280001, + 6 + ], + [ + 0.0021472472711518333, + 6 + ], + [ + 0.0006522377272252176, + 3 + ], + [ + 0.0033333566119980278, + 3 + ], + [ + 0.03173923304250711, + 7 + ], + [ + 8.688885667664234e-05, + 1 + ], + [ + 0.00629467129914047, + 17 + ], + [ + 0.00011714421147640596, + 1 + ], + [ + 0.09524374437365453, + 17 + ], + [ + 0.04086484886452715, + 12 + ], + [ + 0.002397307499246275, + 6 + ], + [ + 0.007139114232597153, + 9 + ], + [ + 0.0016371479224639573, + 13 + ], + [ + 1.805042896227517e-05, + 1 + ], + [ + 0.0933996103063983, + 24 + ], + [ + 0.0020549068505703546, + 14 + ], + [ + 0.14716846565392405, + 10 + ], + [ + 0.025414172745588073, + 1 + ], + [ + 0.006628019918291044, + 4 + ], + [ + 0.008214949607743695, + 13 + ], + [ + 0.012550698195912506, + 7 + ], + [ + 0.00583291105726885, + 4 + ], + [ + 0.001302094750948522, + 2 + ], + [ + 0.04044492246478746, + 1 + ], + [ + 0.012245983877719522, + 7 + ], + [ + 0.002900718874712176, + 5 + ], + [ + 0.0005837056970427553, + 2 + ], + [ + 0.0889632498237332, + 5 + ], + [ + 0.0009367477076978837, + 2 + ], + [ + 5.316134428756899e-05, + 1 + ], + [ + 0.0016145147554295662, + 6 + ], + [ + 0.007074538634397386, + 6 + ], + [ + 0.010221302671311836, + 5 + ], + [ + 0.0033863745359890168, + 1 + ], + [ + 0.05965264751208695, + 11 + ], + [ + 0.0036049865358626257, + 4 + ], + [ + 0.0006029812286105556, + 3 + ], + [ + 0.0004334403663670011, + 3 + ], + [ + 0.003418735630524767, + 3 + ], + [ + 0.010662258951146366, + 1 + ], + [ + 0.0004587881106390153, + 4 + ], + [ + 0.015907062045442354, + 7 + ], + [ + 0.002813808439701091, + 5 + ], + [ + 0.0038473569260636577, + 2 + ], + [ + 0.01148779618166197, + 4 + ], + [ + 0.00878167075397953, + 16 + ], + [ + 0.0033708662837852034, + 9 + ], + [ + 0.007675886379421408, + 7 + ], + [ + 0.0018615177997737147, + 9 + ], + [ + 0.001860139271280001, + 6 + ], + [ + 0.999999999999999, + 55 + ], + [ + 0.001415569497226805, + 5 + ], + [ + 0.0001698373676340836, + 4 + ], + [ + 0.028118354303829106, + 4 + ], + [ + 0.001116637902614326, + 8 + ], + [ + 0.0022821709798673566, + 4 + ], + [ + 0.0214189851764766, + 6 + ], + [ + 8.333642062322149e-05, + 1 + ], + [ + 0.005654121548089588, + 5 + ], + [ + 0.0019058773654331697, + 4 + ], + [ + 0.015164660285576344, + 6 + ], + [ + 0.0042179178186590215, + 6 + ], + [ + 0.023671112976556625, + 4 + ], + [ + 0.003099930427041313, + 4 + ], + [ + 0.01617373681367317, + 13 + ], + [ + 0.03205970496914449, + 22 + ], + [ + 0.008256245160308014, + 2 + ], + [ + 0.0005580038532088003, + 3 + ], + [ + 0.003135418226820394, + 2 + ], + [ + 0.02947049096901688, + 16 + ], + [ + 0.5996786489770504, + 6 + ], + [ + 0.0007490940850130665, + 1 + ], + [ + 0.0024857498224512, + 3 + ], + [ + 0.001641948401692432, + 6 + ], + [ + 0.01604628055054194, + 5 + ], + [ + 0.19802094121730116, + 10 + ], + [ + 0.008306358408908188, + 5 + ], + [ + 0.056896231254396704, + 7 + ], + [ + 0.00024946168964349127, + 1 + ], + [ + 0.03342222923554218, + 10 + ], + [ + 0.01258966097634267, + 3 + ], + [ + 0.00032708582698801915, + 1 + ], + [ + 0.008205264245332893, + 7 + ], + [ + 0.0011372829491457456, + 2 + ], + [ + 0.054272854423178765, + 9 + ], + [ + 0.0021476300081789937, + 1 + ], + [ + 0.008135763394422525, + 6 + ], + [ + 0.004612017488047299, + 4 + ], + [ + 0.04367528876416835, + 5 + ], + [ + 0.0016229534226449278, + 4 + ], + [ + 0.011131284895199767, + 6 + ], + [ + 0.000165599443441491, + 5 + ], + [ + 0.000682807002297416, + 3 + ], + [ + 0.0002916779197376429, + 5 + ], + [ + 0.0021472472711518333, + 6 + ], + [ + 0.001415569497226805, + 5 + ], + [ + 1.0000000000000002, + 32 + ], + [ + 0.0001098438395930802, + 3 + ], + [ + 0.002529649938195181, + 3 + ], + [ + 0.0037978989073872626, + 9 + ], + [ + 0.924583933152339, + 7 + ], + [ + 0.00023588536124585766, + 8 + ], + [ + 0.00020145645710309274, + 2 + ], + [ + 0.03913728950999321, + 9 + ], + [ + 0.00925352409531952, + 8 + ], + [ + 0.00013223872075238853, + 2 + ], + [ + 0.5224746409778183, + 8 + ], + [ + 5.52975151301138e-06, + 1 + ], + [ + 3.3636243931345705e-05, + 2 + ], + [ + 0.007674318189476193, + 10 + ], + [ + 0.011253122255811293, + 8 + ], + [ + 0.006607985083309345, + 2 + ], + [ + 8.420529001956389e-05, + 1 + ], + [ + 0.011319590293523116, + 12 + ], + [ + 0.19350674518770342, + 4 + ], + [ + 2.8751600975308004e-05, + 1 + ], + [ + 0.0007756140950800211, + 5 + ], + [ + 8.318951529965996e-05, + 1 + ], + [ + 3.766122599476581e-05, + 2 + ], + [ + 0.0025071218000157235, + 3 + ], + [ + 0.0010298146009760838, + 2 + ], + [ + 0.0002351985838821647, + 3 + ], + [ + 0.5119603640707218, + 8 + ], + [ + 0.03275065113210359, + 3 + ], + [ + 0.0003706844625996065, + 1 + ], + [ + 0.0013803859548074259, + 6 + ], + [ + 0.014983131102624505, + 7 + ], + [ + 0.03267662096554001, + 3 + ], + [ + 0.0005686608750417261, + 4 + ], + [ + 0.0008660155660881872, + 2 + ], + [ + 1.1168891246303636e-05, + 1 + ], + [ + 0.000583166851118129, + 1 + ], + [ + 0.00048433123759422235, + 1 + ], + [ + 0.0002273973188638915, + 6 + ], + [ + 0.00022857000230060555, + 10 + ], + [ + 0.009456924851119002, + 5 + ], + [ + 3.612104654272118e-05, + 4 + ], + [ + 0.0006522377272252176, + 3 + ], + [ + 0.0001698373676340836, + 4 + ], + [ + 0.0001098438395930802, + 3 + ], + [ + 1.0000000000000002, + 26 + ], + [ + 0.04352455065284383, + 3 + ], + [ + 0.0069762837494172, + 7 + ], + [ + 0.00400914501913343, + 3 + ], + [ + 0.04559571384367281, + 10 + ], + [ + 0.009155471569459587, + 1 + ], + [ + 0.00041819177555516403, + 2 + ], + [ + 0.016018653237411584, + 4 + ], + [ + 0.004599810490863806, + 1 + ], + [ + 0.0004804312402012331, + 3 + ], + [ + 0.0008298578487587769, + 2 + ], + [ + 0.0007604674625853973, + 2 + ], + [ + 0.02607990091568387, + 8 + ], + [ + 0.0011625006027270502, + 13 + ], + [ + 0.1229615738618268, + 4 + ], + [ + 0.0030748708360253136, + 2 + ], + [ + 0.002740311678550112, + 12 + ], + [ + 0.00016270398856474606, + 2 + ], + [ + 0.00032004589660004337, + 1 + ], + [ + 0.003367498895773105, + 1 + ], + [ + 1.3966317308583763e-05, + 1 + ], + [ + 0.0004570848874738495, + 3 + ], + [ + 0.002560536201109878, + 3 + ], + [ + 7.657124483721997e-05, + 3 + ], + [ + 3.284259314256901e-05, + 3 + ], + [ + 4.8415577695222994e-05, + 1 + ], + [ + 0.0011783490369128324, + 2 + ], + [ + 0.0009258641900516049, + 6 + ], + [ + 0.013923674946487358, + 5 + ], + [ + 3.1740090423058876e-05, + 1 + ], + [ + 0.0005355375732621988, + 1 + ], + [ + 4.543533682275357e-05, + 1 + ], + [ + 0.03744673380009302, + 3 + ], + [ + 0.01031337444511925, + 5 + ], + [ + 2.2696353443912796e-05, + 1 + ], + [ + 0.0009276988746057559, + 1 + ], + [ + 2.3474291172828106e-05, + 1 + ], + [ + 0.0012647859645890725, + 1 + ], + [ + 0.0007893588760578992, + 3 + ], + [ + 0.051669008881547365, + 7 + ], + [ + 0.003276220126668925, + 2 + ], + [ + 0.0010503244825597884, + 4 + ], + [ + 0.0033333566119980278, + 3 + ], + [ + 0.028118354303829106, + 4 + ], + [ + 0.002529649938195181, + 3 + ], + [ + 0.04352455065284383, + 3 + ], + [ + 1.0, + 21 + ], + [ + 0.0015529892402415435, + 6 + ], + [ + 0.0036263745614331273, + 6 + ], + [ + 0.0037004349568235157, + 5 + ], + [ + 0.00035122457772439206, + 1 + ], + [ + 0.022965605549853284, + 2 + ], + [ + 0.0702958306691424, + 7 + ], + [ + 0.0028531167752474155, + 4 + ], + [ + 0.004141948417410354, + 4 + ], + [ + 0.001269509793081728, + 3 + ], + [ + 0.022901283374145445, + 6 + ], + [ + 0.0033142834338802914, + 5 + ], + [ + 0.01748186365481024, + 3 + ], + [ + 0.0006069943193926425, + 2 + ], + [ + 0.0001344110786396668, + 1 + ], + [ + 0.07562345020752835, + 1 + ], + [ + 0.024695843969222385, + 3 + ], + [ + 0.0011011026793774157, + 1 + ], + [ + 0.19236816614310226, + 4 + ], + [ + 0.02845558241273838, + 2 + ], + [ + 0.00022873978513905156, + 1 + ], + [ + 0.06214302079945352, + 3 + ], + [ + 0.005281331725386407, + 1 + ], + [ + 0.010378381208522084, + 3 + ], + [ + 0.014241381906075446, + 7 + ], + [ + 0.04551139758409392, + 1 + ], + [ + 0.031935838952707116, + 1 + ], + [ + 0.0008183941536456763, + 3 + ], + [ + 0.003824730384872675, + 1 + ], + [ + 0.004004101851041393, + 2 + ], + [ + 0.01725259928357343, + 1 + ], + [ + 0.0008624770636198256, + 2 + ], + [ + 0.0032217981552437615, + 14 + ], + [ + 0.0014729314218281588, + 16 + ], + [ + 0.0019911911644163887, + 4 + ], + [ + 0.0011275689079551516, + 11 + ], + [ + 0.03173923304250711, + 7 + ], + [ + 0.001116637902614326, + 8 + ], + [ + 0.0037978989073872626, + 9 + ], + [ + 0.0069762837494172, + 7 + ], + [ + 0.0015529892402415435, + 6 + ], + [ + 1.0000000000000004, + 52 + ], + [ + 0.0038816651785032307, + 13 + ], + [ + 0.006845366097855939, + 14 + ], + [ + 0.0017689409919722406, + 8 + ], + [ + 0.03834086780400406, + 10 + ], + [ + 0.0018335400583636167, + 9 + ], + [ + 0.009099735021476672, + 11 + ], + [ + 0.0035586325221770563, + 7 + ], + [ + 9.970081680035614e-05, + 7 + ], + [ + 0.009074195096830237, + 3 + ], + [ + 0.40040871775573994, + 15 + ], + [ + 0.014634489401963529, + 22 + ], + [ + 0.0027439981189775493, + 9 + ], + [ + 0.0005562103083608009, + 4 + ], + [ + 0.005558392315199698, + 17 + ], + [ + 0.1836495365471512, + 12 + ], + [ + 0.00019689190659666515, + 2 + ], + [ + 0.00042724367657856114, + 6 + ], + [ + 7.69928306973841e-05, + 1 + ], + [ + 0.0003503138156628672, + 3 + ], + [ + 0.01077970152579135, + 3 + ], + [ + 0.0016463502221531854, + 5 + ], + [ + 0.023932781567491644, + 3 + ], + [ + 0.007835603969415753, + 7 + ], + [ + 0.005567136097632768, + 5 + ], + [ + 0.0010089057281911914, + 3 + ], + [ + 0.07971388371575339, + 15 + ], + [ + 0.0028806466370350885, + 6 + ], + [ + 0.00015977287308675738, + 1 + ], + [ + 0.0016622690551137062, + 1 + ], + [ + 0.00026297947137809795, + 8 + ], + [ + 8.678010701140101e-05, + 4 + ], + [ + 0.00032059397648494714, + 3 + ], + [ + 0.0049364427625699005, + 2 + ], + [ + 0.010705308773307356, + 8 + ], + [ + 0.002557108273380157, + 4 + ], + [ + 0.13039482158990995, + 7 + ], + [ + 0.0002390541751163755, + 6 + ], + [ + 8.688885667664234e-05, + 1 + ], + [ + 0.0022821709798673566, + 4 + ], + [ + 0.924583933152339, + 7 + ], + [ + 0.00400914501913343, + 3 + ], + [ + 0.0036263745614331273, + 6 + ], + [ + 0.0038816651785032307, + 13 + ], + [ + 1.0000000000000004, + 37 + ], + [ + 0.0002163175439199218, + 3 + ], + [ + 0.006942500833977157, + 3 + ], + [ + 0.03460080094803042, + 5 + ], + [ + 0.0053178480307280495, + 7 + ], + [ + 0.0008886481644502384, + 4 + ], + [ + 0.6435367253964099, + 12 + ], + [ + 0.00016223270903474357, + 5 + ], + [ + 1.4362973217061782e-05, + 1 + ], + [ + 0.008168355055513174, + 10 + ], + [ + 0.0061083355463494495, + 13 + ], + [ + 0.0021300399851853233, + 4 + ], + [ + 0.002381509762463837, + 5 + ], + [ + 0.02057457268110594, + 10 + ], + [ + 0.1835250932780318, + 5 + ], + [ + 4.579885670470999e-05, + 2 + ], + [ + 0.0031061773208286075, + 5 + ], + [ + 0.0002840946426056764, + 1 + ], + [ + 0.006880446066894471, + 3 + ], + [ + 0.00015780483639790392, + 2 + ], + [ + 0.4734286309841517, + 5 + ], + [ + 0.009772945076462855, + 2 + ], + [ + 0.007854601916516171, + 2 + ], + [ + 0.018150393658205165, + 8 + ], + [ + 0.021392168927605853, + 4 + ], + [ + 0.0007677033277233403, + 1 + ], + [ + 0.0011364976020985563, + 1 + ], + [ + 0.0006964466240321147, + 4 + ], + [ + 0.0022236960337848563, + 3 + ], + [ + 1.8799494924601316e-05, + 1 + ], + [ + 0.0026965131583056297, + 1 + ], + [ + 0.013318780164327996, + 12 + ], + [ + 0.03115410697622037, + 21 + ], + [ + 0.004768855533333084, + 29 + ], + [ + 0.0007160142009642867, + 7 + ], + [ + 4.52799342986136e-05, + 6 + ], + [ + 0.00629467129914047, + 17 + ], + [ + 0.0214189851764766, + 6 + ], + [ + 0.00023588536124585766, + 8 + ], + [ + 0.04559571384367281, + 10 + ], + [ + 0.0037004349568235157, + 5 + ], + [ + 0.006845366097855939, + 14 + ], + [ + 0.0002163175439199218, + 3 + ], + [ + 0.9999999999999997, + 128 + ], + [ + 0.0011501288681016986, + 6 + ], + [ + 0.0011322452534212213, + 11 + ], + [ + 0.0012944142997526164, + 7 + ], + [ + 0.020652023349810218, + 14 + ], + [ + 0.002161913637804707, + 9 + ], + [ + 0.8014925775846302, + 57 + ], + [ + 0.0024235194024679325, + 4 + ], + [ + 0.008295867962269828, + 22 + ], + [ + 0.013766401412364638, + 19 + ], + [ + 0.01317775767499697, + 10 + ], + [ + 0.00028927833821012583, + 6 + ], + [ + 0.006083707715209012, + 2 + ], + [ + 0.008230362830236359, + 31 + ], + [ + 0.01631389856731428, + 11 + ], + [ + 0.0003442814223244633, + 3 + ], + [ + 0.0006832841426594607, + 2 + ], + [ + 0.00020914432566381813, + 1 + ], + [ + 0.0001882995755217062, + 4 + ], + [ + 0.020749816500013646, + 8 + ], + [ + 0.0164594387946044, + 9 + ], + [ + 0.0013843365809012573, + 7 + ], + [ + 4.823116523838566e-05, + 1 + ], + [ + 0.02990816968376521, + 6 + ], + [ + 5.550888452445492e-05, + 2 + ], + [ + 0.006640498628448448, + 5 + ], + [ + 0.0037172782632987917, + 4 + ], + [ + 0.1959958937820501, + 10 + ], + [ + 0.0020262534930249377, + 5 + ], + [ + 0.000878186322590479, + 5 + ], + [ + 0.0003829504498518142, + 4 + ], + [ + 0.00016816455023919456, + 2 + ], + [ + 1.6733432232881306e-05, + 1 + ], + [ + 0.005684346889789193, + 8 + ], + [ + 0.06246577177108332, + 19 + ], + [ + 0.0039806262558522544, + 9 + ], + [ + 0.017269524051526226, + 19 + ], + [ + 0.007465899191811714, + 12 + ], + [ + 0.006365332254288743, + 5 + ], + [ + 0.002439031001478623, + 2 + ], + [ + 0.0042415251719229614, + 5 + ], + [ + 0.00174421041793342, + 9 + ], + [ + 0.0026151952350392726, + 3 + ], + [ + 0.12266557562271838, + 7 + ], + [ + 0.00011714421147640596, + 1 + ], + [ + 8.333642062322149e-05, + 1 + ], + [ + 0.00020145645710309274, + 2 + ], + [ + 0.009155471569459587, + 1 + ], + [ + 0.00035122457772439206, + 1 + ], + [ + 0.0017689409919722406, + 8 + ], + [ + 0.006942500833977157, + 3 + ], + [ + 0.0011501288681016986, + 6 + ], + [ + 1.0000000000000004, + 35 + ], + [ + 0.006421923789953299, + 7 + ], + [ + 0.00046890223823839536, + 3 + ], + [ + 7.475137206049188e-05, + 1 + ], + [ + 0.00383515196159771, + 4 + ], + [ + 2.0947720806902224e-05, + 2 + ], + [ + 0.00021323933379400128, + 1 + ], + [ + 0.022276295376968784, + 10 + ], + [ + 0.014715593525673894, + 14 + ], + [ + 0.08512659168506596, + 5 + ], + [ + 0.019924032538561048, + 3 + ], + [ + 0.0025327088605143046, + 2 + ], + [ + 0.0003436843104958175, + 5 + ], + [ + 0.0004151266583905135, + 1 + ], + [ + 0.009042319010518057, + 1 + ], + [ + 5.1822801891498366e-05, + 2 + ], + [ + 0.011248953509209922, + 1 + ], + [ + 0.0006984071632557257, + 2 + ], + [ + 0.00041514581980886837, + 1 + ], + [ + 0.015085867013319935, + 2 + ], + [ + 0.03147410500849553, + 5 + ], + [ + 0.00033539345370076616, + 1 + ], + [ + 0.0032904187378542224, + 10 + ], + [ + 0.00022984723007980548, + 1 + ], + [ + 0.0110402191452049, + 2 + ], + [ + 0.0012310329151103317, + 1 + ], + [ + 7.706107320976747e-06, + 1 + ], + [ + 0.00014943586403632698, + 1 + ], + [ + 8.320136454600159e-05, + 1 + ], + [ + 0.00023956095864912635, + 2 + ], + [ + 6.40340793377989e-05, + 2 + ], + [ + 0.0004806159664728098, + 5 + ], + [ + 0.0002176670850444315, + 11 + ], + [ + 0.00013576435778528276, + 1 + ], + [ + 0.00028306043389629565, + 7 + ], + [ + 0.09524374437365453, + 17 + ], + [ + 0.005654121548089588, + 5 + ], + [ + 0.03913728950999321, + 9 + ], + [ + 0.00041819177555516403, + 2 + ], + [ + 0.022965605549853284, + 2 + ], + [ + 0.03834086780400406, + 10 + ], + [ + 0.03460080094803042, + 5 + ], + [ + 0.0011322452534212213, + 11 + ], + [ + 0.006421923789953299, + 7 + ], + [ + 1.0, + 43 + ], + [ + 0.05746767841904996, + 7 + ], + [ + 0.06227346876975161, + 8 + ], + [ + 1.4567761081865588e-05, + 3 + ], + [ + 0.028966193047703235, + 20 + ], + [ + 0.002060336707184535, + 9 + ], + [ + 0.01839165363910064, + 4 + ], + [ + 0.06217963706402081, + 5 + ], + [ + 0.008267708820471165, + 3 + ], + [ + 0.028028898200429586, + 8 + ], + [ + 0.10724555392485419, + 5 + ], + [ + 0.00013907324845951436, + 1 + ], + [ + 0.0006216049078866785, + 1 + ], + [ + 0.006506420523308655, + 4 + ], + [ + 7.177830071990772e-05, + 2 + ], + [ + 0.0012984230407180242, + 5 + ], + [ + 0.9428734604498343, + 7 + ], + [ + 0.001151036975278288, + 4 + ], + [ + 0.004202066519297138, + 1 + ], + [ + 0.022443112745154106, + 6 + ], + [ + 0.0013095630728644243, + 2 + ], + [ + 0.00014051399373237803, + 2 + ], + [ + 0.024909610932643652, + 11 + ], + [ + 0.0005519400875671028, + 3 + ], + [ + 0.0014146684538635683, + 1 + ], + [ + 0.0013558036503113276, + 2 + ], + [ + 6.70784586341357e-05, + 4 + ], + [ + 3.112298662304835e-05, + 1 + ], + [ + 0.0006420851087467879, + 2 + ], + [ + 0.000368642501629439, + 1 + ], + [ + 0.0055391966500411985, + 10 + ], + [ + 0.0026817253678791037, + 13 + ], + [ + 0.011759740634029039, + 4 + ], + [ + 0.002967574554465361, + 11 + ], + [ + 0.04086484886452715, + 12 + ], + [ + 0.0019058773654331697, + 4 + ], + [ + 0.00925352409531952, + 8 + ], + [ + 0.016018653237411584, + 4 + ], + [ + 0.0702958306691424, + 7 + ], + [ + 0.0018335400583636167, + 9 + ], + [ + 0.0053178480307280495, + 7 + ], + [ + 0.0012944142997526164, + 7 + ], + [ + 0.00046890223823839536, + 3 + ], + [ + 0.05746767841904996, + 7 + ], + [ + 1.0000000000000007, + 52 + ], + [ + 0.003744160347105406, + 6 + ], + [ + 0.03571719102935909, + 7 + ], + [ + 0.005321921918844395, + 4 + ], + [ + 4.3415541199326934e-05, + 1 + ], + [ + 0.16752059082660567, + 20 + ], + [ + 0.005760253875962733, + 17 + ], + [ + 0.29229703678061225, + 8 + ], + [ + 0.7564317649271587, + 4 + ], + [ + 0.005526410364258233, + 4 + ], + [ + 0.013606567567149485, + 18 + ], + [ + 0.014172253274998086, + 3 + ], + [ + 0.0015148633246929927, + 4 + ], + [ + 0.000308461985289158, + 1 + ], + [ + 0.24761386205544156, + 9 + ], + [ + 0.0032940962462148175, + 5 + ], + [ + 0.006575741343673532, + 5 + ], + [ + 0.009903420649574403, + 6 + ], + [ + 0.0009842655581697964, + 3 + ], + [ + 0.0012515806061195664, + 3 + ], + [ + 0.007214111936536102, + 11 + ], + [ + 0.09262171285922235, + 4 + ], + [ + 0.0002100125967334245, + 3 + ], + [ + 0.03660865874454231, + 16 + ], + [ + 0.04079290739320216, + 6 + ], + [ + 0.01968986758776201, + 2 + ], + [ + 0.00020635805018708934, + 2 + ], + [ + 0.11105549388125219, + 3 + ], + [ + 0.0004569884789204229, + 3 + ], + [ + 0.0024167050797417487, + 2 + ], + [ + 0.0034945184066919447, + 4 + ], + [ + 0.00029988255581130476, + 1 + ], + [ + 0.01419650868508279, + 5 + ], + [ + 0.15913771283216224, + 12 + ], + [ + 0.08170324164549889, + 15 + ], + [ + 0.00012180089659775574, + 1 + ], + [ + 0.008040314070252956, + 9 + ], + [ + 0.002397307499246275, + 6 + ], + [ + 0.015164660285576344, + 6 + ], + [ + 0.00013223872075238853, + 2 + ], + [ + 0.004599810490863806, + 1 + ], + [ + 0.0028531167752474155, + 4 + ], + [ + 0.009099735021476672, + 11 + ], + [ + 0.0008886481644502384, + 4 + ], + [ + 0.020652023349810218, + 14 + ], + [ + 7.475137206049188e-05, + 1 + ], + [ + 0.003744160347105406, + 6 + ], + [ + 0.9999999999999996, + 39 + ], + [ + 0.09843328727603394, + 6 + ], + [ + 0.05430578528422401, + 15 + ], + [ + 0.589882449860062, + 6 + ], + [ + 0.004165488280901958, + 10 + ], + [ + 0.0702763199924196, + 19 + ], + [ + 0.008258458590282021, + 4 + ], + [ + 0.0001738078710627739, + 2 + ], + [ + 0.0013587940039963126, + 3 + ], + [ + 0.2327102322455281, + 11 + ], + [ + 0.03388241006285555, + 9 + ], + [ + 0.001164638688243481, + 2 + ], + [ + 0.008369322066825287, + 2 + ], + [ + 0.0005852062322009104, + 1 + ], + [ + 0.00027916587884867726, + 3 + ], + [ + 0.00474244745689467, + 3 + ], + [ + 0.0019203292632728295, + 3 + ], + [ + 0.0013782233480293894, + 2 + ], + [ + 0.04032952336293315, + 4 + ], + [ + 0.00017322264368092502, + 1 + ], + [ + 0.01729153553893924, + 5 + ], + [ + 0.01174118813028891, + 2 + ], + [ + 0.051468800695391045, + 5 + ], + [ + 0.005576470553547493, + 1 + ], + [ + 0.0512380553843383, + 2 + ], + [ + 0.01686281454661209, + 4 + ], + [ + 0.0024056930870879974, + 1 + ], + [ + 0.002441147924540372, + 2 + ], + [ + 0.008157358349646088, + 1 + ], + [ + 0.013281193305706535, + 8 + ], + [ + 0.03277006050799714, + 3 + ], + [ + 0.06832986028854493, + 8 + ], + [ + 0.02352553270057322, + 4 + ], + [ + 0.007912892888665144, + 1 + ], + [ + 0.0015627613147950604, + 2 + ], + [ + 0.1016653404901183, + 14 + ], + [ + 0.008999538903734538, + 15 + ], + [ + 0.1825584453228266, + 2 + ], + [ + 0.014434901223499032, + 13 + ], + [ + 0.007139114232597153, + 9 + ], + [ + 0.0042179178186590215, + 6 + ], + [ + 0.5224746409778183, + 8 + ], + [ + 0.0004804312402012331, + 3 + ], + [ + 0.004141948417410354, + 4 + ], + [ + 0.0035586325221770563, + 7 + ], + [ + 0.6435367253964099, + 12 + ], + [ + 0.002161913637804707, + 9 + ], + [ + 0.00383515196159771, + 4 + ], + [ + 0.06227346876975161, + 8 + ], + [ + 0.03571719102935909, + 7 + ], + [ + 0.09843328727603394, + 6 + ], + [ + 1.0000000000000004, + 52 + ], + [ + 0.004944777154639915, + 8 + ], + [ + 0.013697956697540946, + 2 + ], + [ + 0.02682862526387525, + 14 + ], + [ + 0.027424673941763105, + 19 + ], + [ + 0.009837696246451274, + 4 + ], + [ + 0.003368641307522203, + 3 + ], + [ + 0.0012869028379191084, + 2 + ], + [ + 0.03305454927337534, + 16 + ], + [ + 0.10631303235698525, + 4 + ], + [ + 0.07897046198500789, + 1 + ], + [ + 0.0014382649317478406, + 1 + ], + [ + 0.17099472194827084, + 2 + ], + [ + 0.13403903259274907, + 6 + ], + [ + 0.001990509728687472, + 3 + ], + [ + 0.013431863548254201, + 8 + ], + [ + 0.05015530722805816, + 5 + ], + [ + 0.008461003152307632, + 3 + ], + [ + 0.02636911590706096, + 2 + ], + [ + 0.3060821408050991, + 10 + ], + [ + 0.00896167786922501, + 6 + ], + [ + 0.06131185611204778, + 6 + ], + [ + 0.01576797831242061, + 4 + ], + [ + 0.06624076566184874, + 15 + ], + [ + 0.0171360696211953, + 4 + ], + [ + 0.004449466446149233, + 2 + ], + [ + 0.0007902428864480858, + 1 + ], + [ + 0.002993993110518528, + 2 + ], + [ + 0.015425445241763227, + 1 + ], + [ + 0.003418051560203101, + 4 + ], + [ + 0.00470379051970262, + 4 + ], + [ + 0.03314450840331443, + 2 + ], + [ + 0.0010730602771333662, + 1 + ], + [ + 0.035731430943137195, + 15 + ], + [ + 0.08868029422757899, + 24 + ], + [ + 0.012019975218539508, + 21 + ], + [ + 0.00020635184642455638, + 3 + ], + [ + 6.647500084983288e-05, + 5 + ], + [ + 0.0016371479224639573, + 13 + ], + [ + 0.023671112976556625, + 4 + ], + [ + 5.52975151301138e-06, + 1 + ], + [ + 0.0008298578487587769, + 2 + ], + [ + 0.001269509793081728, + 3 + ], + [ + 9.970081680035614e-05, + 7 + ], + [ + 0.00016223270903474357, + 5 + ], + [ + 0.8014925775846302, + 57 + ], + [ + 2.0947720806902224e-05, + 2 + ], + [ + 1.4567761081865588e-05, + 3 + ], + [ + 0.005321921918844395, + 4 + ], + [ + 0.05430578528422401, + 15 + ], + [ + 0.004944777154639915, + 8 + ], + [ + 1.0000000000000009, + 119 + ], + [ + 0.020414778380709694, + 6 + ], + [ + 0.006231147042966574, + 21 + ], + [ + 0.0037907118232018396, + 17 + ], + [ + 0.0045940384563973, + 7 + ], + [ + 0.00021892135073381296, + 6 + ], + [ + 0.008174703864792146, + 6 + ], + [ + 0.018353600547346333, + 21 + ], + [ + 0.0023709587124331253, + 6 + ], + [ + 0.00041718616262765646, + 1 + ], + [ + 0.011735272273852298, + 3 + ], + [ + 0.0012675091505718278, + 1 + ], + [ + 0.003146877337953738, + 5 + ], + [ + 0.03193162561949707, + 8 + ], + [ + 0.012974389823590575, + 8 + ], + [ + 0.0010955515559860486, + 4 + ], + [ + 0.0062696623494989945, + 2 + ], + [ + 0.0008553586379731263, + 5 + ], + [ + 0.1213042639992735, + 15 + ], + [ + 0.0008326883572547109, + 2 + ], + [ + 0.1820120870752183, + 9 + ], + [ + 0.0011470518202572957, + 3 + ], + [ + 0.0017735265853556868, + 3 + ], + [ + 0.08028393739091969, + 6 + ], + [ + 0.002114995328923444, + 1 + ], + [ + 0.0005544930546832066, + 2 + ], + [ + 0.08192748849434366, + 15 + ], + [ + 0.011827476660239169, + 8 + ], + [ + 0.019828674092362244, + 20 + ], + [ + 0.031565607348871316, + 15 + ], + [ + 0.016989615322438187, + 9 + ], + [ + 0.0002411697339737424, + 1 + ], + [ + 0.04361090097888467, + 10 + ], + [ + 0.004983149963728428, + 8 + ], + [ + 0.003536911415815888, + 5 + ], + [ + 0.012474974369508509, + 4 + ], + [ + 1.805042896227517e-05, + 1 + ], + [ + 0.003099930427041313, + 4 + ], + [ + 3.3636243931345705e-05, + 2 + ], + [ + 0.0007604674625853973, + 2 + ], + [ + 0.009074195096830237, + 3 + ], + [ + 1.4362973217061782e-05, + 1 + ], + [ + 0.0024235194024679325, + 4 + ], + [ + 0.00021323933379400128, + 1 + ], + [ + 4.3415541199326934e-05, + 1 + ], + [ + 0.589882449860062, + 6 + ], + [ + 0.013697956697540946, + 2 + ], + [ + 0.020414778380709694, + 6 + ], + [ + 1.0000000000000002, + 31 + ], + [ + 0.02996711792827096, + 8 + ], + [ + 0.06866875990640155, + 6 + ], + [ + 0.004794369384856139, + 2 + ], + [ + 0.055643952613128746, + 2 + ], + [ + 0.24635552842031888, + 8 + ], + [ + 0.0016991549281128733, + 1 + ], + [ + 0.0004733855357059899, + 1 + ], + [ + 0.00022941720468275107, + 2 + ], + [ + 0.021907504036112652, + 4 + ], + [ + 0.008704027545133022, + 2 + ], + [ + 0.013109358617963173, + 4 + ], + [ + 0.005237262535586325, + 1 + ], + [ + 0.010897569171842753, + 3 + ], + [ + 0.00032418662000781453, + 1 + ], + [ + 0.004170869096821838, + 2 + ], + [ + 0.08473680640234293, + 6 + ], + [ + 0.011348069785466354, + 4 + ], + [ + 0.002001725487951764, + 1 + ], + [ + 0.002970354935163111, + 2 + ], + [ + 7.160579836817825e-06, + 1 + ], + [ + 0.04096493134850707, + 4 + ], + [ + 0.003069107591851539, + 1 + ], + [ + 0.0009122868077439759, + 1 + ], + [ + 0.003959847492226048, + 3 + ], + [ + 0.0037387643274763476, + 8 + ], + [ + 0.005676957602969197, + 21 + ], + [ + 0.011375595386205178, + 39 + ], + [ + 0.0037105051708590897, + 10 + ], + [ + 0.014521737775408688, + 23 + ], + [ + 0.0933996103063983, + 24 + ], + [ + 0.01617373681367317, + 13 + ], + [ + 0.007674318189476193, + 10 + ], + [ + 0.02607990091568387, + 8 + ], + [ + 0.022901283374145445, + 6 + ], + [ + 0.40040871775573994, + 15 + ], + [ + 0.008168355055513174, + 10 + ], + [ + 0.008295867962269828, + 22 + ], + [ + 0.022276295376968784, + 10 + ], + [ + 0.028966193047703235, + 20 + ], + [ + 0.16752059082660567, + 20 + ], + [ + 0.004165488280901958, + 10 + ], + [ + 0.02682862526387525, + 14 + ], + [ + 0.006231147042966574, + 21 + ], + [ + 0.02996711792827096, + 8 + ], + [ + 0.9999999999999994, + 133 + ], + [ + 0.010591934263831556, + 34 + ], + [ + 0.09166530332544001, + 13 + ], + [ + 0.16756866430217826, + 15 + ], + [ + 0.017678587768224265, + 6 + ], + [ + 0.04732146619609372, + 37 + ], + [ + 0.07365553895502806, + 11 + ], + [ + 0.005603073160109239, + 6 + ], + [ + 0.0018793284164467265, + 3 + ], + [ + 0.008268406418808032, + 3 + ], + [ + 0.0033511603975696497, + 13 + ], + [ + 0.0025551520641299277, + 5 + ], + [ + 0.02803270952363453, + 14 + ], + [ + 0.0040270956729504, + 7 + ], + [ + 0.02087365983885077, + 5 + ], + [ + 0.004698157452589584, + 8 + ], + [ + 0.029192524151502787, + 20 + ], + [ + 0.0015502283250646589, + 4 + ], + [ + 0.07178506073076076, + 6 + ], + [ + 0.015267966845002168, + 8 + ], + [ + 0.05999416875296617, + 18 + ], + [ + 0.051769985180329194, + 9 + ], + [ + 0.0024174684822834466, + 2 + ], + [ + 0.0014865738826422225, + 5 + ], + [ + 0.011461106374161796, + 3 + ], + [ + 0.3347857005610547, + 6 + ], + [ + 0.002997981653072481, + 7 + ], + [ + 0.004051262427643354, + 3 + ], + [ + 0.006383119499928668, + 6 + ], + [ + 0.007100494610637118, + 6 + ], + [ + 0.003161355905982341, + 3 + ], + [ + 0.0006314048749140795, + 9 + ], + [ + 0.019371777137994897, + 45 + ], + [ + 0.009949950543146832, + 45 + ], + [ + 0.004586394365063136, + 16 + ], + [ + 0.04199677450455754, + 36 + ], + [ + 0.0020549068505703546, + 14 + ], + [ + 0.03205970496914449, + 22 + ], + [ + 0.011253122255811293, + 8 + ], + [ + 0.0011625006027270502, + 13 + ], + [ + 0.0033142834338802914, + 5 + ], + [ + 0.014634489401963529, + 22 + ], + [ + 0.0061083355463494495, + 13 + ], + [ + 0.013766401412364638, + 19 + ], + [ + 0.014715593525673894, + 14 + ], + [ + 0.002060336707184535, + 9 + ], + [ + 0.005760253875962733, + 17 + ], + [ + 0.0702763199924196, + 19 + ], + [ + 0.027424673941763105, + 19 + ], + [ + 0.0037907118232018396, + 17 + ], + [ + 0.06866875990640155, + 6 + ], + [ + 0.010591934263831556, + 34 + ], + [ + 1.0, + 154 + ], + [ + 0.009860068608972358, + 6 + ], + [ + 0.0005147044377816034, + 7 + ], + [ + 0.006450522763032852, + 8 + ], + [ + 0.051811021915120416, + 49 + ], + [ + 0.011715908610020793, + 14 + ], + [ + 0.021421784172753738, + 3 + ], + [ + 0.0016443068471343283, + 3 + ], + [ + 0.00037243928382535993, + 1 + ], + [ + 0.0046079800883678, + 11 + ], + [ + 0.007483344798846407, + 9 + ], + [ + 0.032414172917262576, + 16 + ], + [ + 0.000864458055915752, + 4 + ], + [ + 0.03598501117889639, + 15 + ], + [ + 0.4393942166593155, + 22 + ], + [ + 0.09094637537613541, + 19 + ], + [ + 0.013154450549709444, + 5 + ], + [ + 0.02548020426411956, + 11 + ], + [ + 0.0006795108852573636, + 6 + ], + [ + 0.039306285186575265, + 35 + ], + [ + 0.03427414509764105, + 13 + ], + [ + 0.06620377056828317, + 5 + ], + [ + 0.010651779577610106, + 6 + ], + [ + 0.0027554612605891066, + 9 + ], + [ + 0.0006861610827643802, + 4 + ], + [ + 0.0046167740082694066, + 10 + ], + [ + 0.0001064171442124721, + 1 + ], + [ + 0.011474138109539525, + 11 + ], + [ + 0.0004949514512520366, + 3 + ], + [ + 0.0016932596421780554, + 4 + ], + [ + 0.04735481800405453, + 5 + ], + [ + 0.020056766729631807, + 8 + ], + [ + 0.008071832805995195, + 9 + ], + [ + 0.007357030892805752, + 4 + ], + [ + 0.005829443884895988, + 7 + ], + [ + 0.14716846565392405, + 10 + ], + [ + 0.008256245160308014, + 2 + ], + [ + 0.006607985083309345, + 2 + ], + [ + 0.1229615738618268, + 4 + ], + [ + 0.01748186365481024, + 3 + ], + [ + 0.0027439981189775493, + 9 + ], + [ + 0.0021300399851853233, + 4 + ], + [ + 0.01317775767499697, + 10 + ], + [ + 0.08512659168506596, + 5 + ], + [ + 0.01839165363910064, + 4 + ], + [ + 0.29229703678061225, + 8 + ], + [ + 0.008258458590282021, + 4 + ], + [ + 0.009837696246451274, + 4 + ], + [ + 0.0045940384563973, + 7 + ], + [ + 0.004794369384856139, + 2 + ], + [ + 0.09166530332544001, + 13 + ], + [ + 0.009860068608972358, + 6 + ], + [ + 0.9999999999999996, + 37 + ], + [ + 0.2833024882949194, + 3 + ], + [ + 0.04186804787643495, + 5 + ], + [ + 0.036933158303727134, + 11 + ], + [ + 0.014687759348194385, + 3 + ], + [ + 0.006096153722995373, + 1 + ], + [ + 0.003329295243260983, + 1 + ], + [ + 0.2349758796751045, + 1 + ], + [ + 0.041243624772174914, + 4 + ], + [ + 0.021639669762850502, + 1 + ], + [ + 0.01634038923301392, + 2 + ], + [ + 0.07267281300438863, + 4 + ], + [ + 0.0964990362402886, + 3 + ], + [ + 0.01820417484363642, + 5 + ], + [ + 0.09499437037205831, + 4 + ], + [ + 0.045970609865659644, + 2 + ], + [ + 0.004896518437705724, + 4 + ], + [ + 0.018319980769684018, + 1 + ], + [ + 0.07586004963237722, + 2 + ], + [ + 0.00611313646911775, + 5 + ], + [ + 0.021873029984516193, + 2 + ], + [ + 0.09542200312792319, + 4 + ], + [ + 0.011724486347817179, + 1 + ], + [ + 0.12277955682638493, + 2 + ], + [ + 0.0010557562238509232, + 4 + ], + [ + 0.0005281979213407318, + 6 + ], + [ + 0.003189174679280432, + 13 + ], + [ + 9.630374475234332e-05, + 4 + ], + [ + 0.00022460753914081068, + 5 + ], + [ + 0.025414172745588073, + 1 + ], + [ + 0.0005580038532088003, + 3 + ], + [ + 8.420529001956389e-05, + 1 + ], + [ + 0.0030748708360253136, + 2 + ], + [ + 0.0006069943193926425, + 2 + ], + [ + 0.0005562103083608009, + 4 + ], + [ + 0.002381509762463837, + 5 + ], + [ + 0.00028927833821012583, + 6 + ], + [ + 0.019924032538561048, + 3 + ], + [ + 0.06217963706402081, + 5 + ], + [ + 0.7564317649271587, + 4 + ], + [ + 0.0001738078710627739, + 2 + ], + [ + 0.003368641307522203, + 3 + ], + [ + 0.00021892135073381296, + 6 + ], + [ + 0.16756866430217826, + 15 + ], + [ + 0.0005147044377816034, + 7 + ], + [ + 0.2833024882949194, + 3 + ], + [ + 0.9999999999999996, + 33 + ], + [ + 0.022143044793885923, + 6 + ], + [ + 0.06633331064836062, + 8 + ], + [ + 0.0012763391604610447, + 1 + ], + [ + 0.006106257921252714, + 5 + ], + [ + 0.016184905027605837, + 1 + ], + [ + 0.0002967620687341697, + 3 + ], + [ + 0.00022292924806804936, + 1 + ], + [ + 0.002337624540564413, + 3 + ], + [ + 0.0005274757243560183, + 2 + ], + [ + 0.005556325428458098, + 3 + ], + [ + 6.73988906821835e-05, + 2 + ], + [ + 0.0005785817839078426, + 3 + ], + [ + 0.0014796116160322435, + 1 + ], + [ + 0.0006836428447761768, + 2 + ], + [ + 0.002548427225415928, + 1 + ], + [ + 0.02271531156936793, + 8 + ], + [ + 0.0006439844185221434, + 4 + ], + [ + 0.00252799895148359, + 2 + ], + [ + 0.0001607275815489793, + 2 + ], + [ + 0.00028321766100295815, + 2 + ], + [ + 0.0006130081700626928, + 2 + ], + [ + 0.00037282908093762095, + 6 + ], + [ + 1.2376514788199442e-05, + 1 + ], + [ + 0.0008085012704977344, + 4 + ], + [ + 0.01444477912211768, + 3 + ], + [ + 0.0047683872933168385, + 8 + ], + [ + 0.00045805845722737603, + 3 + ], + [ + 0.00010026613283201244, + 1 + ], + [ + 6.640172022612554e-05, + 2 + ], + [ + 0.006628019918291044, + 4 + ], + [ + 0.003135418226820394, + 2 + ], + [ + 0.0001344110786396668, + 1 + ], + [ + 0.006083707715209012, + 2 + ], + [ + 0.0025327088605143046, + 2 + ], + [ + 0.008267708820471165, + 3 + ], + [ + 0.005526410364258233, + 4 + ], + [ + 0.0013587940039963126, + 3 + ], + [ + 0.0012869028379191084, + 2 + ], + [ + 0.008174703864792146, + 6 + ], + [ + 0.055643952613128746, + 2 + ], + [ + 0.017678587768224265, + 6 + ], + [ + 0.006450522763032852, + 8 + ], + [ + 0.04186804787643495, + 5 + ], + [ + 0.022143044793885923, + 6 + ], + [ + 0.9999999999999996, + 37 + ], + [ + 0.0027062674233739818, + 2 + ], + [ + 0.06579862319780995, + 2 + ], + [ + 0.04585349793142665, + 2 + ], + [ + 0.029755732587312313, + 2 + ], + [ + 0.06461516461238238, + 6 + ], + [ + 0.020270072044244872, + 5 + ], + [ + 0.0011169896588933235, + 1 + ], + [ + 0.0014290104111435063, + 3 + ], + [ + 7.408479148987432e-05, + 1 + ], + [ + 0.009883684987715344, + 2 + ], + [ + 0.0003755418525837095, + 2 + ], + [ + 0.0019261368694214484, + 2 + ], + [ + 0.059595264276618806, + 2 + ], + [ + 0.007631701810211542, + 2 + ], + [ + 0.0003251021490645301, + 1 + ], + [ + 0.05379838441273925, + 6 + ], + [ + 0.029922492670291914, + 5 + ], + [ + 0.0010876843418038634, + 2 + ], + [ + 0.010089333981885279, + 9 + ], + [ + 0.05623781606448288, + 32 + ], + [ + 0.039380362845309734, + 44 + ], + [ + 0.013169384890039522, + 10 + ], + [ + 0.014714169127840303, + 26 + ], + [ + 0.008214949607743695, + 13 + ], + [ + 0.02947049096901688, + 16 + ], + [ + 0.011319590293523116, + 12 + ], + [ + 0.002740311678550112, + 12 + ], + [ + 0.07562345020752835, + 1 + ], + [ + 0.005558392315199698, + 17 + ], + [ + 0.02057457268110594, + 10 + ], + [ + 0.008230362830236359, + 31 + ], + [ + 0.0003436843104958175, + 5 + ], + [ + 0.028028898200429586, + 8 + ], + [ + 0.013606567567149485, + 18 + ], + [ + 0.2327102322455281, + 11 + ], + [ + 0.03305454927337534, + 16 + ], + [ + 0.018353600547346333, + 21 + ], + [ + 0.24635552842031888, + 8 + ], + [ + 0.04732146619609372, + 37 + ], + [ + 0.051811021915120416, + 49 + ], + [ + 0.036933158303727134, + 11 + ], + [ + 0.06633331064836062, + 8 + ], + [ + 0.0027062674233739818, + 2 + ], + [ + 1.0000000000000002, + 135 + ], + [ + 0.03899640248651961, + 13 + ], + [ + 0.13582164090832455, + 4 + ], + [ + 0.004920306477005911, + 3 + ], + [ + 0.008249838249061031, + 3 + ], + [ + 0.006446293511303151, + 10 + ], + [ + 0.01831127184477852, + 7 + ], + [ + 0.032298275055238225, + 15 + ], + [ + 0.029294711976164952, + 12 + ], + [ + 0.018104677222266205, + 11 + ], + [ + 0.00637803969462228, + 10 + ], + [ + 0.04236343395230355, + 19 + ], + [ + 0.05559396230301692, + 5 + ], + [ + 0.034303456177549436, + 11 + ], + [ + 0.01399585362846362, + 7 + ], + [ + 0.2842075013243308, + 24 + ], + [ + 0.0283501550352632, + 14 + ], + [ + 0.05567602798043506, + 6 + ], + [ + 0.01027352105211699, + 5 + ], + [ + 0.008026963561207452, + 6 + ], + [ + 0.014071191469850032, + 7 + ], + [ + 0.022180478261339464, + 13 + ], + [ + 0.01563156631305313, + 4 + ], + [ + 0.009966783133408109, + 6 + ], + [ + 0.038162164733655454, + 10 + ], + [ + 0.006154982701162679, + 6 + ], + [ + 0.012804022300996493, + 3 + ], + [ + 0.14991087684362384, + 11 + ], + [ + 0.009000659413183289, + 14 + ], + [ + 0.0034581993596368697, + 7 + ], + [ + 0.012550698195912506, + 7 + ], + [ + 0.5996786489770504, + 6 + ], + [ + 0.19350674518770342, + 4 + ], + [ + 0.00016270398856474606, + 2 + ], + [ + 0.024695843969222385, + 3 + ], + [ + 0.1836495365471512, + 12 + ], + [ + 0.1835250932780318, + 5 + ], + [ + 0.01631389856731428, + 11 + ], + [ + 0.10724555392485419, + 5 + ], + [ + 0.014172253274998086, + 3 + ], + [ + 0.03388241006285555, + 9 + ], + [ + 0.10631303235698525, + 4 + ], + [ + 0.0023709587124331253, + 6 + ], + [ + 0.0016991549281128733, + 1 + ], + [ + 0.07365553895502806, + 11 + ], + [ + 0.011715908610020793, + 14 + ], + [ + 0.014687759348194385, + 3 + ], + [ + 0.0012763391604610447, + 1 + ], + [ + 0.03899640248651961, + 13 + ], + [ + 1.0000000000000002, + 33 + ], + [ + 0.0010484100235673183, + 1 + ], + [ + 0.0006984541456764535, + 2 + ], + [ + 0.12796146296057107, + 3 + ], + [ + 0.12668102462678776, + 7 + ], + [ + 0.009524790536985631, + 2 + ], + [ + 5.265640187223442e-05, + 1 + ], + [ + 0.11608043766397175, + 6 + ], + [ + 0.010515375149126729, + 1 + ], + [ + 0.04082565556194431, + 4 + ], + [ + 0.01843701171444482, + 3 + ], + [ + 0.0899820988169894, + 8 + ], + [ + 0.03264453958318661, + 4 + ], + [ + 0.24370823238559988, + 2 + ], + [ + 0.0017811681662857183, + 1 + ], + [ + 0.0006533571660667448, + 1 + ], + [ + 0.010557245030411005, + 5 + ], + [ + 0.0139342117009269, + 5 + ], + [ + 0.02721712700818484, + 2 + ], + [ + 0.008208323843919407, + 3 + ], + [ + 0.0011102737464904746, + 4 + ], + [ + 0.0011220041922311462, + 5 + ], + [ + 0.00583291105726885, + 4 + ], + [ + 0.0007490940850130665, + 1 + ], + [ + 2.8751600975308004e-05, + 1 + ], + [ + 0.00019689190659666515, + 2 + ], + [ + 0.0003442814223244633, + 3 + ], + [ + 0.0004151266583905135, + 1 + ], + [ + 0.00013907324845951436, + 1 + ], + [ + 0.0015148633246929927, + 4 + ], + [ + 0.001164638688243481, + 2 + ], + [ + 0.07897046198500789, + 1 + ], + [ + 0.00041718616262765646, + 1 + ], + [ + 0.0004733855357059899, + 1 + ], + [ + 0.005603073160109239, + 6 + ], + [ + 0.021421784172753738, + 3 + ], + [ + 0.006096153722995373, + 1 + ], + [ + 0.006106257921252714, + 5 + ], + [ + 0.06579862319780995, + 2 + ], + [ + 0.13582164090832455, + 4 + ], + [ + 1.0000000000000002, + 31 + ], + [ + 0.0032032033997683746, + 1 + ], + [ + 0.002008651399039008, + 2 + ], + [ + 0.00598061689892638, + 3 + ], + [ + 0.01102157282445587, + 4 + ], + [ + 0.00853144478134817, + 2 + ], + [ + 0.003753424155815394, + 1 + ], + [ + 0.00268601115172322, + 3 + ], + [ + 0.004485409560973319, + 2 + ], + [ + 0.0009387363435274925, + 1 + ], + [ + 0.005189376757336109, + 1 + ], + [ + 0.0024140130003684848, + 1 + ], + [ + 0.005036247087379239, + 2 + ], + [ + 0.0007083081329067669, + 1 + ], + [ + 0.054733165009964946, + 2 + ], + [ + 0.021224908073771618, + 1 + ], + [ + 0.001081338804629016, + 1 + ], + [ + 0.0011367870094888975, + 1 + ], + [ + 0.00037387021560556617, + 1 + ], + [ + 0.01604776148430577, + 4 + ], + [ + 0.010764970463964924, + 3 + ], + [ + 9.134702023769587e-05, + 1 + ], + [ + 0.010478270356460493, + 2 + ], + [ + 0.001302094750948522, + 2 + ], + [ + 0.00032004589660004337, + 1 + ], + [ + 0.0006832841426594607, + 2 + ], + [ + 0.008369322066825287, + 2 + ], + [ + 0.0014382649317478406, + 1 + ], + [ + 0.011735272273852298, + 3 + ], + [ + 0.0018793284164467265, + 3 + ], + [ + 0.0016443068471343283, + 3 + ], + [ + 0.003329295243260983, + 1 + ], + [ + 0.04585349793142665, + 2 + ], + [ + 0.004920306477005911, + 3 + ], + [ + 0.0010484100235673183, + 1 + ], + [ + 0.9999999999999996, + 14 + ], + [ + 0.001073485740292376, + 1 + ], + [ + 0.05955490492098112, + 3 + ], + [ + 0.00013058146609027234, + 1 + ], + [ + 0.0043863066516609504, + 2 + ], + [ + 0.01282274807193356, + 1 + ], + [ + 0.0022656923270095238, + 1 + ], + [ + 0.02595838830442802, + 2 + ], + [ + 0.0033568997448982472, + 1 + ], + [ + 0.00042300238911886686, + 1 + ], + [ + 0.0006931078534345051, + 2 + ], + [ + 0.04044492246478746, + 1 + ], + [ + 0.0024857498224512, + 3 + ], + [ + 0.00020914432566381813, + 1 + ], + [ + 0.009042319010518057, + 1 + ], + [ + 0.0006216049078866785, + 1 + ], + [ + 0.000308461985289158, + 1 + ], + [ + 0.0005852062322009104, + 1 + ], + [ + 0.17099472194827084, + 2 + ], + [ + 0.0012675091505718278, + 1 + ], + [ + 0.008268406418808032, + 3 + ], + [ + 0.00037243928382535993, + 1 + ], + [ + 0.2349758796751045, + 1 + ], + [ + 0.016184905027605837, + 1 + ], + [ + 0.029755732587312313, + 2 + ], + [ + 0.008249838249061031, + 3 + ], + [ + 0.0032032033997683746, + 1 + ], + [ + 1.0, + 28 + ], + [ + 0.0010917767821497738, + 1 + ], + [ + 0.017411900104677185, + 2 + ], + [ + 0.004032900276062126, + 1 + ], + [ + 0.0022678430975254685, + 1 + ], + [ + 0.0007565518451440831, + 1 + ], + [ + 0.005225366519713516, + 1 + ], + [ + 0.005148908034962964, + 2 + ], + [ + 0.04745807337567542, + 2 + ], + [ + 0.011740036688920562, + 1 + ], + [ + 0.007741925740599527, + 1 + ], + [ + 0.002031139093688072, + 1 + ], + [ + 0.08940993638799719, + 1 + ], + [ + 0.004643459359286748, + 1 + ], + [ + 0.0005406453124842582, + 1 + ], + [ + 0.015219558876364992, + 8 + ], + [ + 0.0004628005200997778, + 5 + ], + [ + 0.00941369408867205, + 8 + ], + [ + 0.012245983877719522, + 7 + ], + [ + 0.001641948401692432, + 6 + ], + [ + 0.0007756140950800211, + 5 + ], + [ + 0.003367498895773105, + 1 + ], + [ + 0.00042724367657856114, + 6 + ], + [ + 4.579885670470999e-05, + 2 + ], + [ + 0.0001882995755217062, + 4 + ], + [ + 5.1822801891498366e-05, + 2 + ], + [ + 0.006506420523308655, + 4 + ], + [ + 0.24761386205544156, + 9 + ], + [ + 0.00027916587884867726, + 3 + ], + [ + 0.13403903259274907, + 6 + ], + [ + 0.003146877337953738, + 5 + ], + [ + 0.00022941720468275107, + 2 + ], + [ + 0.0033511603975696497, + 13 + ], + [ + 0.0046079800883678, + 11 + ], + [ + 0.0002967620687341697, + 3 + ], + [ + 0.006446293511303151, + 10 + ], + [ + 0.0006984541456764535, + 2 + ], + [ + 0.002008651399039008, + 2 + ], + [ + 0.001073485740292376, + 1 + ], + [ + 0.0010917767821497738, + 1 + ], + [ + 0.9999999999999993, + 37 + ], + [ + 8.994168751160736e-05, + 1 + ], + [ + 0.005364831558432023, + 6 + ], + [ + 0.006726482619306979, + 3 + ], + [ + 0.009417033253293489, + 2 + ], + [ + 0.0036985676967494297, + 3 + ], + [ + 0.003956630819072167, + 9 + ], + [ + 0.009609958099606696, + 2 + ], + [ + 0.0018161641726008532, + 3 + ], + [ + 0.0008875657159346487, + 2 + ], + [ + 0.03237482780578809, + 13 + ], + [ + 0.00024368622981194054, + 2 + ], + [ + 0.0026396080434127984, + 1 + ], + [ + 0.003008721557325641, + 3 + ], + [ + 4.031392932258065e-05, + 1 + ], + [ + 0.0005951822564274384, + 1 + ], + [ + 0.0004909354430021599, + 4 + ], + [ + 0.024601469123262953, + 3 + ], + [ + 0.04391466510854351, + 13 + ], + [ + 0.0017784798172972526, + 3 + ], + [ + 0.001398201049764502, + 2 + ], + [ + 0.0003859838527053786, + 4 + ], + [ + 0.002900718874712176, + 5 + ], + [ + 0.01604628055054194, + 5 + ], + [ + 8.318951529965996e-05, + 1 + ], + [ + 1.3966317308583763e-05, + 1 + ], + [ + 0.0011011026793774157, + 1 + ], + [ + 7.69928306973841e-05, + 1 + ], + [ + 0.020749816500013646, + 8 + ], + [ + 0.011248953509209922, + 1 + ], + [ + 7.177830071990772e-05, + 2 + ], + [ + 0.0032940962462148175, + 5 + ], + [ + 0.00474244745689467, + 3 + ], + [ + 0.001990509728687472, + 3 + ], + [ + 0.03193162561949707, + 8 + ], + [ + 0.021907504036112652, + 4 + ], + [ + 0.0025551520641299277, + 5 + ], + [ + 0.007483344798846407, + 9 + ], + [ + 0.041243624772174914, + 4 + ], + [ + 0.00022292924806804936, + 1 + ], + [ + 0.06461516461238238, + 6 + ], + [ + 0.01831127184477852, + 7 + ], + [ + 0.00598061689892638, + 3 + ], + [ + 0.017411900104677185, + 2 + ], + [ + 8.994168751160736e-05, + 1 + ], + [ + 0.9999999999999991, + 43 + ], + [ + 0.017082628392267762, + 6 + ], + [ + 0.015370815481591544, + 3 + ], + [ + 0.005058996018298981, + 1 + ], + [ + 0.0003232219070322768, + 2 + ], + [ + 0.025643909391151923, + 1 + ], + [ + 0.0174270784681415, + 4 + ], + [ + 0.011028764899783845, + 1 + ], + [ + 0.0053000672157872296, + 2 + ], + [ + 0.004003359634189541, + 2 + ], + [ + 0.10000872457759714, + 4 + ], + [ + 0.013711051188771818, + 1 + ], + [ + 0.008389994266869557, + 3 + ], + [ + 0.2869479265395637, + 3 + ], + [ + 0.10954496677845565, + 3 + ], + [ + 0.06028384723921053, + 5 + ], + [ + 0.00024388889524274332, + 1 + ], + [ + 0.030215266809111973, + 3 + ], + [ + 0.036374077363526165, + 12 + ], + [ + 0.0035246384336915307, + 9 + ], + [ + 0.0008607534127319006, + 2 + ], + [ + 0.0012138415769223484, + 6 + ], + [ + 0.0005837056970427553, + 2 + ], + [ + 0.19802094121730116, + 10 + ], + [ + 3.766122599476581e-05, + 2 + ], + [ + 0.0004570848874738495, + 3 + ], + [ + 0.19236816614310226, + 4 + ], + [ + 0.0003503138156628672, + 3 + ], + [ + 0.0031061773208286075, + 5 + ], + [ + 0.0164594387946044, + 9 + ], + [ + 0.0006984071632557257, + 2 + ], + [ + 0.0012984230407180242, + 5 + ], + [ + 0.006575741343673532, + 5 + ], + [ + 0.0019203292632728295, + 3 + ], + [ + 0.013431863548254201, + 8 + ], + [ + 0.012974389823590575, + 8 + ], + [ + 0.008704027545133022, + 2 + ], + [ + 0.02803270952363453, + 14 + ], + [ + 0.032414172917262576, + 16 + ], + [ + 0.021639669762850502, + 1 + ], + [ + 0.002337624540564413, + 3 + ], + [ + 0.020270072044244872, + 5 + ], + [ + 0.032298275055238225, + 15 + ], + [ + 0.12796146296057107, + 3 + ], + [ + 0.01102157282445587, + 4 + ], + [ + 0.004032900276062126, + 1 + ], + [ + 0.005364831558432023, + 6 + ], + [ + 0.017082628392267762, + 6 + ], + [ + 1.0, + 52 + ], + [ + 0.014039171074672887, + 6 + ], + [ + 0.018819852604028558, + 2 + ], + [ + 0.00042461812829614425, + 2 + ], + [ + 0.09271742202435117, + 5 + ], + [ + 0.01984301610550122, + 1 + ], + [ + 0.0008467139460754731, + 1 + ], + [ + 0.03725190560689476, + 5 + ], + [ + 0.051703766206130645, + 5 + ], + [ + 0.0017157442683541902, + 1 + ], + [ + 0.006993057683982505, + 1 + ], + [ + 0.006688906848511202, + 1 + ], + [ + 0.02307857031377269, + 1 + ], + [ + 0.026324083372156817, + 1 + ], + [ + 0.015955614783737537, + 2 + ], + [ + 0.023995977350952047, + 2 + ], + [ + 0.04846489795896553, + 5 + ], + [ + 0.010182216968476942, + 2 + ], + [ + 0.02730466120239496, + 3 + ], + [ + 0.0019607166755994205, + 1 + ], + [ + 0.08264534675906295, + 9 + ], + [ + 0.0031761194610687962, + 9 + ], + [ + 0.00018460949629978444, + 1 + ], + [ + 0.001964410352804389, + 5 + ], + [ + 0.0889632498237332, + 5 + ], + [ + 0.008306358408908188, + 5 + ], + [ + 0.0025071218000157235, + 3 + ], + [ + 0.02845558241273838, + 2 + ], + [ + 0.01077970152579135, + 3 + ], + [ + 0.0002840946426056764, + 1 + ], + [ + 0.0013843365809012573, + 7 + ], + [ + 0.00041514581980886837, + 1 + ], + [ + 0.9428734604498343, + 7 + ], + [ + 0.009903420649574403, + 6 + ], + [ + 0.0013782233480293894, + 2 + ], + [ + 0.05015530722805816, + 5 + ], + [ + 0.0010955515559860486, + 4 + ], + [ + 0.0040270956729504, + 7 + ], + [ + 0.000864458055915752, + 4 + ], + [ + 0.0005274757243560183, + 2 + ], + [ + 0.0011169896588933235, + 1 + ], + [ + 0.029294711976164952, + 12 + ], + [ + 0.12668102462678776, + 7 + ], + [ + 0.00853144478134817, + 2 + ], + [ + 0.0022678430975254685, + 1 + ], + [ + 0.006726482619306979, + 3 + ], + [ + 0.015370815481591544, + 3 + ], + [ + 0.014039171074672887, + 6 + ], + [ + 1.0000000000000002, + 36 + ], + [ + 0.002903740597146399, + 1 + ], + [ + 0.0004900799597101281, + 2 + ], + [ + 0.00026757035522701915, + 1 + ], + [ + 0.003118316152753156, + 1 + ], + [ + 0.00362345206121148, + 3 + ], + [ + 0.02032334480639467, + 6 + ], + [ + 0.028099026442671236, + 2 + ], + [ + 0.07065420418660524, + 3 + ], + [ + 0.016420107263662605, + 1 + ], + [ + 0.006365346068483749, + 1 + ], + [ + 0.0037927667381919654, + 4 + ], + [ + 0.019433614060969846, + 3 + ], + [ + 0.015514294506382824, + 7 + ], + [ + 0.0006430820485323683, + 1 + ], + [ + 0.0006001540779327475, + 1 + ], + [ + 0.07165399633342881, + 9 + ], + [ + 0.03714885090861265, + 11 + ], + [ + 0.003720400075592909, + 4 + ], + [ + 0.06282984202250802, + 6 + ], + [ + 0.0009367477076978837, + 2 + ], + [ + 0.056896231254396704, + 7 + ], + [ + 0.0010298146009760838, + 2 + ], + [ + 0.002560536201109878, + 3 + ], + [ + 0.0016463502221531854, + 5 + ], + [ + 0.006880446066894471, + 3 + ], + [ + 4.823116523838566e-05, + 1 + ], + [ + 0.015085867013319935, + 2 + ], + [ + 0.001151036975278288, + 4 + ], + [ + 0.0009842655581697964, + 3 + ], + [ + 0.04032952336293315, + 4 + ], + [ + 0.008461003152307632, + 3 + ], + [ + 0.0062696623494989945, + 2 + ], + [ + 0.013109358617963173, + 4 + ], + [ + 0.02087365983885077, + 5 + ], + [ + 0.03598501117889639, + 15 + ], + [ + 0.005556325428458098, + 3 + ], + [ + 0.018104677222266205, + 11 + ], + [ + 0.009524790536985631, + 2 + ], + [ + 0.003753424155815394, + 1 + ], + [ + 0.009417033253293489, + 2 + ], + [ + 0.005058996018298981, + 1 + ], + [ + 0.018819852604028558, + 2 + ], + [ + 0.002903740597146399, + 1 + ], + [ + 0.9999999999999994, + 28 + ], + [ + 0.0003151738873921192, + 1 + ], + [ + 0.00026677717215181597, + 2 + ], + [ + 0.009636410882519214, + 4 + ], + [ + 0.0005842795392057493, + 1 + ], + [ + 0.017554403176326703, + 6 + ], + [ + 0.0027728995289202666, + 3 + ], + [ + 0.011429863920975452, + 3 + ], + [ + 0.24863104856030377, + 1 + ], + [ + 0.0021897750552088086, + 4 + ], + [ + 0.0032274743175395304, + 3 + ], + [ + 0.0027318010105506123, + 11 + ], + [ + 0.0007379444514245921, + 6 + ], + [ + 0.0002979809897291634, + 2 + ], + [ + 0.00013587068065675856, + 6 + ], + [ + 5.316134428756899e-05, + 1 + ], + [ + 0.00024946168964349127, + 1 + ], + [ + 0.0002351985838821647, + 3 + ], + [ + 7.657124483721997e-05, + 3 + ], + [ + 0.00022873978513905156, + 1 + ], + [ + 0.023932781567491644, + 3 + ], + [ + 0.00015780483639790392, + 2 + ], + [ + 0.02990816968376521, + 6 + ], + [ + 0.03147410500849553, + 5 + ], + [ + 0.004202066519297138, + 1 + ], + [ + 0.0012515806061195664, + 3 + ], + [ + 0.00017322264368092502, + 1 + ], + [ + 0.02636911590706096, + 2 + ], + [ + 0.0008553586379731263, + 5 + ], + [ + 0.005237262535586325, + 1 + ], + [ + 0.004698157452589584, + 8 + ], + [ + 0.4393942166593155, + 22 + ], + [ + 0.01634038923301392, + 2 + ], + [ + 6.73988906821835e-05, + 2 + ], + [ + 0.0014290104111435063, + 3 + ], + [ + 0.00637803969462228, + 10 + ], + [ + 5.265640187223442e-05, + 1 + ], + [ + 0.00268601115172322, + 3 + ], + [ + 0.0036985676967494297, + 3 + ], + [ + 0.0003232219070322768, + 2 + ], + [ + 0.00042461812829614425, + 2 + ], + [ + 0.0003151738873921192, + 1 + ], + [ + 0.9999999999999996, + 40 + ], + [ + 0.000311062340867897, + 5 + ], + [ + 0.0028705655141352702, + 1 + ], + [ + 0.00592005292629859, + 4 + ], + [ + 0.0019991785383197944, + 2 + ], + [ + 0.0442612314721675, + 10 + ], + [ + 0.0034100296935667624, + 3 + ], + [ + 0.00022680369597132728, + 1 + ], + [ + 0.003836321011523548, + 3 + ], + [ + 0.0031856811269454824, + 2 + ], + [ + 0.0019430777932294844, + 2 + ], + [ + 0.0013226095574016524, + 3 + ], + [ + 0.015337321388806616, + 11 + ], + [ + 0.004687360424495027, + 11 + ], + [ + 0.0002832428292026595, + 3 + ], + [ + 0.02750558668148001, + 12 + ], + [ + 0.0016145147554295662, + 6 + ], + [ + 0.03342222923554218, + 10 + ], + [ + 0.5119603640707218, + 8 + ], + [ + 3.284259314256901e-05, + 3 + ], + [ + 0.06214302079945352, + 3 + ], + [ + 0.007835603969415753, + 7 + ], + [ + 0.4734286309841517, + 5 + ], + [ + 5.550888452445492e-05, + 2 + ], + [ + 0.00033539345370076616, + 1 + ], + [ + 0.022443112745154106, + 6 + ], + [ + 0.007214111936536102, + 11 + ], + [ + 0.01729153553893924, + 5 + ], + [ + 0.3060821408050991, + 10 + ], + [ + 0.010897569171842753, + 3 + ], + [ + 0.029192524151502787, + 20 + ], + [ + 0.09094637537613541, + 19 + ], + [ + 0.07267281300438863, + 4 + ], + [ + 0.0005785817839078426, + 3 + ], + [ + 7.408479148987432e-05, + 1 + ], + [ + 0.04236343395230355, + 19 + ], + [ + 0.11608043766397175, + 6 + ], + [ + 0.004485409560973319, + 2 + ], + [ + 0.0007565518451440831, + 1 + ], + [ + 0.003956630819072167, + 9 + ], + [ + 0.025643909391151923, + 1 + ], + [ + 0.09271742202435117, + 5 + ], + [ + 0.0004900799597101281, + 2 + ], + [ + 0.00026677717215181597, + 2 + ], + [ + 0.000311062340867897, + 5 + ], + [ + 1.0000000000000004, + 43 + ], + [ + 0.00018431536358462137, + 1 + ], + [ + 0.019391999206592247, + 4 + ], + [ + 0.00010034862699323115, + 1 + ], + [ + 0.05207332955870892, + 19 + ], + [ + 0.017803139866369454, + 8 + ], + [ + 0.0011374868536090069, + 3 + ], + [ + 0.00016425915196390572, + 1 + ], + [ + 0.013802593152821785, + 3 + ], + [ + 0.0003731403535973044, + 4 + ], + [ + 0.0017575327924075313, + 2 + ], + [ + 0.006159930050479137, + 1 + ], + [ + 0.0010072796726068975, + 1 + ], + [ + 0.09550278052120152, + 8 + ], + [ + 0.00031576529510113333, + 2 + ], + [ + 0.007379138093990009, + 1 + ], + [ + 0.007074538634397386, + 6 + ], + [ + 0.006640498628448448, + 5 + ], + [ + 0.01174118813028891, + 2 + ], + [ + 0.00896167786922501, + 6 + ], + [ + 0.1213042639992735, + 15 + ], + [ + 0.00032418662000781453, + 1 + ], + [ + 0.0015502283250646589, + 4 + ], + [ + 0.013154450549709444, + 5 + ], + [ + 0.0014796116160322435, + 1 + ], + [ + 0.009883684987715344, + 2 + ], + [ + 0.05559396230301692, + 5 + ], + [ + 0.010515375149126729, + 1 + ], + [ + 0.0009387363435274925, + 1 + ], + [ + 0.05955490492098112, + 3 + ], + [ + 0.005225366519713516, + 1 + ], + [ + 0.009609958099606696, + 2 + ], + [ + 0.0174270784681415, + 4 + ], + [ + 0.01984301610550122, + 1 + ], + [ + 0.00026757035522701915, + 1 + ], + [ + 0.0028705655141352702, + 1 + ], + [ + 0.00018431536358462137, + 1 + ], + [ + 1.0, + 37 + ], + [ + 0.021127396168580687, + 1 + ], + [ + 0.04396577867671256, + 1 + ], + [ + 0.014973555508265964, + 2 + ], + [ + 0.15541048787339737, + 4 + ], + [ + 0.008549126554604485, + 2 + ], + [ + 0.012817705564758829, + 1 + ], + [ + 0.16161703455381496, + 6 + ], + [ + 0.020922814133647005, + 2 + ], + [ + 0.013867301299581046, + 3 + ], + [ + 0.0702801019602105, + 9 + ], + [ + 0.09653603385779048, + 12 + ], + [ + 0.02680298296469942, + 5 + ], + [ + 0.048409704412159124, + 5 + ], + [ + 0.010221302671311836, + 5 + ], + [ + 0.01258966097634267, + 3 + ], + [ + 0.03275065113210359, + 3 + ], + [ + 4.8415577695222994e-05, + 1 + ], + [ + 0.005281331725386407, + 1 + ], + [ + 0.005567136097632768, + 5 + ], + [ + 0.009772945076462855, + 2 + ], + [ + 0.0037172782632987917, + 4 + ], + [ + 0.0013095630728644243, + 2 + ], + [ + 0.09262171285922235, + 4 + ], + [ + 0.051468800695391045, + 5 + ], + [ + 0.06131185611204778, + 6 + ], + [ + 0.0008326883572547109, + 2 + ], + [ + 0.07178506073076076, + 6 + ], + [ + 0.02548020426411956, + 11 + ], + [ + 0.0964990362402886, + 3 + ], + [ + 0.0006836428447761768, + 2 + ], + [ + 0.034303456177549436, + 11 + ], + [ + 0.04082565556194431, + 4 + ], + [ + 0.005189376757336109, + 1 + ], + [ + 0.005148908034962964, + 2 + ], + [ + 0.0018161641726008532, + 3 + ], + [ + 0.011028764899783845, + 1 + ], + [ + 0.0008467139460754731, + 1 + ], + [ + 0.003118316152753156, + 1 + ], + [ + 0.009636410882519214, + 4 + ], + [ + 0.00592005292629859, + 4 + ], + [ + 0.019391999206592247, + 4 + ], + [ + 0.021127396168580687, + 1 + ], + [ + 1.0, + 33 + ], + [ + 0.017538095582488512, + 2 + ], + [ + 0.05190305550457223, + 7 + ], + [ + 0.18549883543460202, + 5 + ], + [ + 0.05150319281829894, + 3 + ], + [ + 0.0007689217909312296, + 1 + ], + [ + 0.2998874297478789, + 2 + ], + [ + 0.009875880562522149, + 5 + ], + [ + 0.024944878738557892, + 1 + ], + [ + 0.07667224191686596, + 1 + ], + [ + 0.02997880004616917, + 1 + ], + [ + 0.05339746714013099, + 2 + ], + [ + 0.020938104212357738, + 6 + ], + [ + 0.0042400005560859315, + 5 + ], + [ + 0.032049696665434065, + 1 + ], + [ + 0.0014856485950272304, + 3 + ], + [ + 0.0033863745359890168, + 1 + ], + [ + 0.00032708582698801915, + 1 + ], + [ + 0.0003706844625996065, + 1 + ], + [ + 0.0011783490369128324, + 2 + ], + [ + 0.010378381208522084, + 3 + ], + [ + 0.0010089057281911914, + 3 + ], + [ + 0.007854601916516171, + 2 + ], + [ + 0.1959958937820501, + 10 + ], + [ + 0.00014051399373237803, + 2 + ], + [ + 0.0002100125967334245, + 3 + ], + [ + 0.005576470553547493, + 1 + ], + [ + 0.01576797831242061, + 4 + ], + [ + 0.1820120870752183, + 9 + ], + [ + 0.004170869096821838, + 2 + ], + [ + 0.015267966845002168, + 8 + ], + [ + 0.0006795108852573636, + 6 + ], + [ + 0.002548427225415928, + 1 + ], + [ + 0.01399585362846362, + 7 + ], + [ + 0.01843701171444482, + 3 + ], + [ + 0.0024140130003684848, + 1 + ], + [ + 0.04745807337567542, + 2 + ], + [ + 0.0008875657159346487, + 2 + ], + [ + 0.0053000672157872296, + 2 + ], + [ + 0.03725190560689476, + 5 + ], + [ + 0.00362345206121148, + 3 + ], + [ + 0.0005842795392057493, + 1 + ], + [ + 0.0019991785383197944, + 2 + ], + [ + 0.00010034862699323115, + 1 + ], + [ + 0.017538095582488512, + 2 + ], + [ + 1.0, + 38 + ], + [ + 0.028599947893387722, + 4 + ], + [ + 0.02405048592307424, + 1 + ], + [ + 0.009762909481554814, + 1 + ], + [ + 0.019698118313295265, + 4 + ], + [ + 0.035652309533965504, + 1 + ], + [ + 0.01317779784689905, + 1 + ], + [ + 0.0040750621823237455, + 1 + ], + [ + 0.012077049920079725, + 1 + ], + [ + 0.0008893014072414582, + 2 + ], + [ + 0.015570640046338057, + 13 + ], + [ + 0.015597884938340675, + 16 + ], + [ + 0.137478376326056, + 31 + ], + [ + 0.025825678307892532, + 18 + ], + [ + 0.05965264751208695, + 11 + ], + [ + 0.008205264245332893, + 7 + ], + [ + 0.0013803859548074259, + 6 + ], + [ + 0.0009258641900516049, + 6 + ], + [ + 0.014241381906075446, + 7 + ], + [ + 0.07971388371575339, + 15 + ], + [ + 0.018150393658205165, + 8 + ], + [ + 0.0020262534930249377, + 5 + ], + [ + 0.0032904187378542224, + 10 + ], + [ + 0.024909610932643652, + 11 + ], + [ + 0.03660865874454231, + 16 + ], + [ + 0.0512380553843383, + 2 + ], + [ + 0.06624076566184874, + 15 + ], + [ + 0.08473680640234293, + 6 + ], + [ + 0.05999416875296617, + 18 + ], + [ + 0.039306285186575265, + 35 + ], + [ + 0.01820417484363642, + 5 + ], + [ + 0.02271531156936793, + 8 + ], + [ + 0.0003755418525837095, + 2 + ], + [ + 0.2842075013243308, + 24 + ], + [ + 0.0899820988169894, + 8 + ], + [ + 0.005036247087379239, + 2 + ], + [ + 0.00013058146609027234, + 1 + ], + [ + 0.03237482780578809, + 13 + ], + [ + 0.051703766206130645, + 5 + ], + [ + 0.02032334480639467, + 6 + ], + [ + 0.017554403176326703, + 6 + ], + [ + 0.0442612314721675, + 10 + ], + [ + 0.05207332955870892, + 19 + ], + [ + 0.05190305550457223, + 7 + ], + [ + 0.028599947893387722, + 4 + ], + [ + 1.0000000000000004, + 131 + ], + [ + 0.0004296056811036199, + 1 + ], + [ + 0.004380909494583724, + 1 + ], + [ + 0.00035419505109492795, + 2 + ], + [ + 0.01595554469382424, + 8 + ], + [ + 0.004385024209047963, + 2 + ], + [ + 0.0030307020640682777, + 5 + ], + [ + 0.002066759580368881, + 2 + ], + [ + 0.00035959474689346225, + 1 + ], + [ + 0.002011546918083829, + 1 + ], + [ + 0.015833155544939054, + 4 + ], + [ + 0.005610527156876183, + 6 + ], + [ + 0.05087679554079197, + 9 + ], + [ + 0.002924698741930086, + 5 + ], + [ + 0.01694458393197706, + 10 + ], + [ + 0.0036049865358626257, + 4 + ], + [ + 0.0011372829491457456, + 2 + ], + [ + 0.014983131102624505, + 7 + ], + [ + 0.013923674946487358, + 5 + ], + [ + 0.04551139758409392, + 1 + ], + [ + 0.0028806466370350885, + 6 + ], + [ + 0.021392168927605853, + 4 + ], + [ + 0.000878186322590479, + 5 + ], + [ + 0.00022984723007980548, + 1 + ], + [ + 0.0005519400875671028, + 3 + ], + [ + 0.04079290739320216, + 6 + ], + [ + 0.01686281454661209, + 4 + ], + [ + 0.0171360696211953, + 4 + ], + [ + 0.0011470518202572957, + 3 + ], + [ + 0.011348069785466354, + 4 + ], + [ + 0.051769985180329194, + 9 + ], + [ + 0.03427414509764105, + 13 + ], + [ + 0.09499437037205831, + 4 + ], + [ + 0.0006439844185221434, + 4 + ], + [ + 0.0283501550352632, + 14 + ], + [ + 0.03264453958318661, + 4 + ], + [ + 0.0007083081329067669, + 1 + ], + [ + 0.00024368622981194054, + 2 + ], + [ + 0.004003359634189541, + 2 + ], + [ + 0.0017157442683541902, + 1 + ], + [ + 0.028099026442671236, + 2 + ], + [ + 0.0027728995289202666, + 3 + ], + [ + 0.0034100296935667624, + 3 + ], + [ + 0.017803139866369454, + 8 + ], + [ + 0.04396577867671256, + 1 + ], + [ + 0.18549883543460202, + 5 + ], + [ + 0.0004296056811036199, + 1 + ], + [ + 0.9999999999999997, + 36 + ], + [ + 0.002995103010167998, + 1 + ], + [ + 0.011119128799563492, + 1 + ], + [ + 0.0033928463060123857, + 1 + ], + [ + 0.18809675890857974, + 4 + ], + [ + 0.01285280152247936, + 6 + ], + [ + 0.004829592510767213, + 1 + ], + [ + 0.002697216473887141, + 1 + ], + [ + 0.004410365100501621, + 1 + ], + [ + 0.01644817444407394, + 3 + ], + [ + 0.005458164259543997, + 1 + ], + [ + 0.43727415760588006, + 8 + ], + [ + 0.0021179903760098727, + 3 + ], + [ + 0.007452452822930352, + 2 + ], + [ + 0.0006029812286105556, + 3 + ], + [ + 3.1740090423058876e-05, + 1 + ], + [ + 0.0003829504498518142, + 4 + ], + [ + 0.0110402191452049, + 2 + ], + [ + 0.01968986758776201, + 2 + ], + [ + 0.0024056930870879974, + 1 + ], + [ + 0.004449466446149233, + 2 + ], + [ + 0.0017735265853556868, + 3 + ], + [ + 0.002001725487951764, + 1 + ], + [ + 0.0024174684822834466, + 2 + ], + [ + 0.06620377056828317, + 5 + ], + [ + 0.045970609865659644, + 2 + ], + [ + 0.00252799895148359, + 2 + ], + [ + 0.05567602798043506, + 6 + ], + [ + 0.24370823238559988, + 2 + ], + [ + 0.054733165009964946, + 2 + ], + [ + 0.011740036688920562, + 1 + ], + [ + 0.0026396080434127984, + 1 + ], + [ + 0.10000872457759714, + 4 + ], + [ + 0.006993057683982505, + 1 + ], + [ + 0.07065420418660524, + 3 + ], + [ + 0.014973555508265964, + 2 + ], + [ + 0.05150319281829894, + 3 + ], + [ + 0.02405048592307424, + 1 + ], + [ + 0.004380909494583724, + 1 + ], + [ + 0.002995103010167998, + 1 + ], + [ + 0.9999999999999988, + 28 + ], + [ + 0.002346087120435963, + 2 + ], + [ + 0.007224343548172884, + 1 + ], + [ + 0.24164008955597768, + 9 + ], + [ + 0.0023268173065785344, + 3 + ], + [ + 0.0003864338701714058, + 4 + ], + [ + 0.004428700087627564, + 2 + ], + [ + 0.0031450909404479722, + 1 + ], + [ + 0.0004334403663670011, + 3 + ], + [ + 0.0005355375732621988, + 1 + ], + [ + 0.0007677033277233403, + 1 + ], + [ + 0.00016816455023919456, + 2 + ], + [ + 0.0012310329151103317, + 1 + ], + [ + 0.002441147924540372, + 2 + ], + [ + 0.0007902428864480858, + 1 + ], + [ + 0.08028393739091969, + 6 + ], + [ + 0.002970354935163111, + 2 + ], + [ + 0.0014865738826422225, + 5 + ], + [ + 0.010651779577610106, + 6 + ], + [ + 0.004896518437705724, + 4 + ], + [ + 0.0001607275815489793, + 2 + ], + [ + 0.0019261368694214484, + 2 + ], + [ + 0.01027352105211699, + 5 + ], + [ + 0.0017811681662857183, + 1 + ], + [ + 0.021224908073771618, + 1 + ], + [ + 0.0043863066516609504, + 2 + ], + [ + 0.013711051188771818, + 1 + ], + [ + 0.006688906848511202, + 1 + ], + [ + 0.016420107263662605, + 1 + ], + [ + 0.011429863920975452, + 3 + ], + [ + 0.00022680369597132728, + 1 + ], + [ + 0.0011374868536090069, + 3 + ], + [ + 0.15541048787339737, + 4 + ], + [ + 0.0007689217909312296, + 1 + ], + [ + 0.00035419505109492795, + 2 + ], + [ + 0.011119128799563492, + 1 + ], + [ + 1.0000000000000002, + 35 + ], + [ + 0.00018235478870385474, + 2 + ], + [ + 0.004515180740777095, + 1 + ], + [ + 0.01552895718023137, + 2 + ], + [ + 0.005383415584316784, + 3 + ], + [ + 0.19629045559553993, + 7 + ], + [ + 0.034476184479167796, + 3 + ], + [ + 0.002102028323076704, + 1 + ], + [ + 0.010690076655091089, + 4 + ], + [ + 0.002629790702683872, + 4 + ], + [ + 0.006022802790532297, + 5 + ], + [ + 0.020045764035145668, + 5 + ], + [ + 0.003418735630524767, + 3 + ], + [ + 0.054272854423178765, + 9 + ], + [ + 4.543533682275357e-05, + 1 + ], + [ + 0.00015977287308675738, + 1 + ], + [ + 0.0011364976020985563, + 1 + ], + [ + 1.6733432232881306e-05, + 1 + ], + [ + 7.706107320976747e-06, + 1 + ], + [ + 0.0014146684538635683, + 1 + ], + [ + 0.00020635805018708934, + 2 + ], + [ + 0.008157358349646088, + 1 + ], + [ + 0.002993993110518528, + 2 + ], + [ + 0.002114995328923444, + 1 + ], + [ + 7.160579836817825e-06, + 1 + ], + [ + 0.011461106374161796, + 3 + ], + [ + 0.0027554612605891066, + 9 + ], + [ + 0.018319980769684018, + 1 + ], + [ + 0.00028321766100295815, + 2 + ], + [ + 0.059595264276618806, + 2 + ], + [ + 0.008026963561207452, + 6 + ], + [ + 0.0006533571660667448, + 1 + ], + [ + 0.001081338804629016, + 1 + ], + [ + 0.007741925740599527, + 1 + ], + [ + 0.003008721557325641, + 3 + ], + [ + 0.008389994266869557, + 3 + ], + [ + 0.02307857031377269, + 1 + ], + [ + 0.006365346068483749, + 1 + ], + [ + 0.24863104856030377, + 1 + ], + [ + 0.003836321011523548, + 3 + ], + [ + 0.00016425915196390572, + 1 + ], + [ + 0.01595554469382424, + 8 + ], + [ + 0.0033928463060123857, + 1 + ], + [ + 0.00018235478870385474, + 2 + ], + [ + 1.0, + 38 + ], + [ + 0.01246483859113914, + 2 + ], + [ + 5.674248999897232e-05, + 1 + ], + [ + 0.005971301601480598, + 2 + ], + [ + 2.183361903331013e-05, + 1 + ], + [ + 0.01192804514810923, + 2 + ], + [ + 0.026634365020902367, + 1 + ], + [ + 0.012564429991034095, + 1 + ], + [ + 0.007806085146953122, + 7 + ], + [ + 0.014744232575059994, + 2 + ], + [ + 0.002154434494111093, + 1 + ], + [ + 0.010662258951146366, + 1 + ], + [ + 0.0021476300081789937, + 1 + ], + [ + 0.03267662096554001, + 3 + ], + [ + 0.03744673380009302, + 3 + ], + [ + 0.031935838952707116, + 1 + ], + [ + 0.0016622690551137062, + 1 + ], + [ + 0.005684346889789193, + 8 + ], + [ + 0.00014943586403632698, + 1 + ], + [ + 0.0013558036503113276, + 2 + ], + [ + 0.11105549388125219, + 3 + ], + [ + 0.015425445241763227, + 1 + ], + [ + 0.0005544930546832066, + 2 + ], + [ + 0.3347857005610547, + 6 + ], + [ + 0.0006861610827643802, + 4 + ], + [ + 0.07586004963237722, + 2 + ], + [ + 0.0006130081700626928, + 2 + ], + [ + 0.014071191469850032, + 7 + ], + [ + 0.01282274807193356, + 1 + ], + [ + 0.026324083372156817, + 1 + ], + [ + 0.0031856811269454824, + 2 + ], + [ + 0.013802593152821785, + 3 + ], + [ + 0.2998874297478789, + 2 + ], + [ + 0.009762909481554814, + 1 + ], + [ + 0.004385024209047963, + 2 + ], + [ + 0.18809675890857974, + 4 + ], + [ + 0.004515180740777095, + 1 + ], + [ + 0.01246483859113914, + 2 + ], + [ + 1.0, + 11 + ], + [ + 0.0016095194196302034, + 1 + ], + [ + 0.016321980765532592, + 5 + ], + [ + 0.02535416761730084, + 13 + ], + [ + 0.0005741978602258187, + 11 + ], + [ + 0.0028931391758152446, + 7 + ], + [ + 0.003955004138966258, + 5 + ], + [ + 0.0004587881106390153, + 4 + ], + [ + 0.008135763394422525, + 6 + ], + [ + 0.0005686608750417261, + 4 + ], + [ + 0.01031337444511925, + 5 + ], + [ + 0.0008183941536456763, + 3 + ], + [ + 0.00026297947137809795, + 8 + ], + [ + 0.0006964466240321147, + 4 + ], + [ + 0.06246577177108332, + 19 + ], + [ + 8.320136454600159e-05, + 1 + ], + [ + 6.70784586341357e-05, + 4 + ], + [ + 0.0004569884789204229, + 3 + ], + [ + 0.013281193305706535, + 8 + ], + [ + 0.003418051560203101, + 4 + ], + [ + 0.08192748849434366, + 15 + ], + [ + 0.04096493134850707, + 4 + ], + [ + 0.002997981653072481, + 7 + ], + [ + 0.0046167740082694066, + 10 + ], + [ + 0.00611313646911775, + 5 + ], + [ + 0.00037282908093762095, + 6 + ], + [ + 0.007631701810211542, + 2 + ], + [ + 0.022180478261339464, + 13 + ], + [ + 0.010557245030411005, + 5 + ], + [ + 0.0011367870094888975, + 1 + ], + [ + 0.002031139093688072, + 1 + ], + [ + 4.031392932258065e-05, + 1 + ], + [ + 0.2869479265395637, + 3 + ], + [ + 0.015955614783737537, + 2 + ], + [ + 0.0037927667381919654, + 4 + ], + [ + 0.0021897750552088086, + 4 + ], + [ + 0.0003731403535973044, + 4 + ], + [ + 0.008549126554604485, + 2 + ], + [ + 0.009875880562522149, + 5 + ], + [ + 0.019698118313295265, + 4 + ], + [ + 0.0030307020640682777, + 5 + ], + [ + 0.01285280152247936, + 6 + ], + [ + 0.002346087120435963, + 2 + ], + [ + 5.674248999897232e-05, + 1 + ], + [ + 0.0016095194196302034, + 1 + ], + [ + 1.0, + 37 + ], + [ + 0.02924635820283869, + 2 + ], + [ + 0.04019530609327569, + 6 + ], + [ + 0.00874020096442854, + 6 + ], + [ + 0.0008393606283062712, + 1 + ], + [ + 0.03199471483463757, + 4 + ], + [ + 0.011013266172173748, + 3 + ], + [ + 0.005128627896757849, + 6 + ], + [ + 0.0008660155660881872, + 2 + ], + [ + 0.003824730384872675, + 1 + ], + [ + 0.0039806262558522544, + 9 + ], + [ + 0.00023956095864912635, + 2 + ], + [ + 0.03277006050799714, + 3 + ], + [ + 0.011827476660239169, + 8 + ], + [ + 0.003069107591851539, + 1 + ], + [ + 0.004051262427643354, + 3 + ], + [ + 0.0001064171442124721, + 1 + ], + [ + 0.021873029984516193, + 2 + ], + [ + 0.0003251021490645301, + 1 + ], + [ + 0.01563156631305313, + 4 + ], + [ + 0.0005951822564274384, + 1 + ], + [ + 0.023995977350952047, + 2 + ], + [ + 0.012817705564758829, + 1 + ], + [ + 0.024944878738557892, + 1 + ], + [ + 0.035652309533965504, + 1 + ], + [ + 0.004829592510767213, + 1 + ], + [ + 0.007224343548172884, + 1 + ], + [ + 0.01552895718023137, + 2 + ], + [ + 0.02924635820283869, + 2 + ], + [ + 1.0, + 28 + ], + [ + 0.0028698679632021247, + 2 + ], + [ + 0.05339849611313036, + 3 + ], + [ + 0.008295825799065532, + 1 + ], + [ + 0.024950659722411058, + 9 + ], + [ + 0.01518428052831407, + 7 + ], + [ + 0.013665633731278767, + 10 + ], + [ + 0.006575751842165871, + 2 + ], + [ + 0.0005213422104349955, + 5 + ], + [ + 0.015907062045442354, + 7 + ], + [ + 0.004612017488047299, + 4 + ], + [ + 1.1168891246303636e-05, + 1 + ], + [ + 2.2696353443912796e-05, + 1 + ], + [ + 0.004004101851041393, + 2 + ], + [ + 8.678010701140101e-05, + 4 + ], + [ + 0.0022236960337848563, + 3 + ], + [ + 0.017269524051526226, + 19 + ], + [ + 3.112298662304835e-05, + 1 + ], + [ + 0.0024167050797417487, + 2 + ], + [ + 0.06832986028854493, + 8 + ], + [ + 0.00470379051970262, + 4 + ], + [ + 0.019828674092362244, + 20 + ], + [ + 0.0009122868077439759, + 1 + ], + [ + 0.006383119499928668, + 6 + ], + [ + 0.011474138109539525, + 11 + ], + [ + 0.09542200312792319, + 4 + ], + [ + 1.2376514788199442e-05, + 1 + ], + [ + 0.05379838441273925, + 6 + ], + [ + 0.009966783133408109, + 6 + ], + [ + 0.0139342117009269, + 5 + ], + [ + 0.00037387021560556617, + 1 + ], + [ + 0.08940993638799719, + 1 + ], + [ + 0.0004909354430021599, + 4 + ], + [ + 0.10954496677845565, + 3 + ], + [ + 0.04846489795896553, + 5 + ], + [ + 0.019433614060969846, + 3 + ], + [ + 0.0019430777932294844, + 2 + ], + [ + 0.0017575327924075313, + 2 + ], + [ + 0.07667224191686596, + 1 + ], + [ + 0.01317779784689905, + 1 + ], + [ + 0.002066759580368881, + 2 + ], + [ + 0.002697216473887141, + 1 + ], + [ + 0.005383415584316784, + 3 + ], + [ + 0.005971301601480598, + 2 + ], + [ + 0.04019530609327569, + 6 + ], + [ + 0.0028698679632021247, + 2 + ], + [ + 0.9999999999999996, + 50 + ], + [ + 0.07241757799207088, + 9 + ], + [ + 0.004505223629535381, + 3 + ], + [ + 0.020388715370429064, + 5 + ], + [ + 0.004301606298722919, + 6 + ], + [ + 0.0020638239664239988, + 7 + ], + [ + 0.0018226033708569048, + 2 + ], + [ + 0.0046363114267590905, + 2 + ], + [ + 0.002813808439701091, + 5 + ], + [ + 0.04367528876416835, + 5 + ], + [ + 0.000583166851118129, + 1 + ], + [ + 0.0009276988746057559, + 1 + ], + [ + 0.01725259928357343, + 1 + ], + [ + 0.00032059397648494714, + 3 + ], + [ + 1.8799494924601316e-05, + 1 + ], + [ + 0.007465899191811714, + 12 + ], + [ + 0.0006420851087467879, + 2 + ], + [ + 0.0034945184066919447, + 4 + ], + [ + 0.02352553270057322, + 4 + ], + [ + 0.03314450840331443, + 2 + ], + [ + 0.031565607348871316, + 15 + ], + [ + 0.003959847492226048, + 3 + ], + [ + 0.007100494610637118, + 6 + ], + [ + 0.0004949514512520366, + 3 + ], + [ + 0.011724486347817179, + 1 + ], + [ + 0.0008085012704977344, + 4 + ], + [ + 0.029922492670291914, + 5 + ], + [ + 0.038162164733655454, + 10 + ], + [ + 0.02721712700818484, + 2 + ], + [ + 0.01604776148430577, + 4 + ], + [ + 0.004643459359286748, + 1 + ], + [ + 0.06028384723921053, + 5 + ], + [ + 0.010182216968476942, + 2 + ], + [ + 0.015514294506382824, + 7 + ], + [ + 0.006159930050479137, + 1 + ], + [ + 0.16161703455381496, + 6 + ], + [ + 0.0040750621823237455, + 1 + ], + [ + 0.00035959474689346225, + 1 + ], + [ + 0.004410365100501621, + 1 + ], + [ + 0.19629045559553993, + 7 + ], + [ + 2.183361903331013e-05, + 1 + ], + [ + 0.00874020096442854, + 6 + ], + [ + 0.05339849611313036, + 3 + ], + [ + 0.07241757799207088, + 9 + ], + [ + 1.0, + 57 + ], + [ + 0.1532083156483457, + 9 + ], + [ + 0.07254436753789326, + 7 + ], + [ + 0.001955368426994351, + 2 + ], + [ + 0.0025872639272902275, + 4 + ], + [ + 0.0013204445873728583, + 1 + ], + [ + 0.0038473569260636577, + 2 + ], + [ + 2.3474291172828106e-05, + 1 + ], + [ + 0.0026965131583056297, + 1 + ], + [ + 0.006365332254288743, + 5 + ], + [ + 0.00029988255581130476, + 1 + ], + [ + 0.007912892888665144, + 1 + ], + [ + 0.0010730602771333662, + 1 + ], + [ + 0.016989615322438187, + 9 + ], + [ + 0.003161355905982341, + 3 + ], + [ + 0.0016932596421780554, + 4 + ], + [ + 0.12277955682638493, + 2 + ], + [ + 0.0010876843418038634, + 2 + ], + [ + 0.006154982701162679, + 6 + ], + [ + 0.008208323843919407, + 3 + ], + [ + 0.0022656923270095238, + 1 + ], + [ + 0.00024388889524274332, + 1 + ], + [ + 0.02730466120239496, + 3 + ], + [ + 0.0006430820485323683, + 1 + ], + [ + 0.020922814133647005, + 2 + ], + [ + 0.02997880004616917, + 1 + ], + [ + 0.012077049920079725, + 1 + ], + [ + 0.002011546918083829, + 1 + ], + [ + 0.01644817444407394, + 3 + ], + [ + 0.034476184479167796, + 3 + ], + [ + 0.01192804514810923, + 2 + ], + [ + 0.0008393606283062712, + 1 + ], + [ + 0.008295825799065532, + 1 + ], + [ + 0.004505223629535381, + 3 + ], + [ + 0.1532083156483457, + 9 + ], + [ + 1.0, + 43 + ] + ], + "dtype": [ + [ + "CosineGreedy_score", + "<f8" + ], + [ + "CosineGreedy_matches", + "<i8" + ] + ] +} \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/similarity/RECETOX_Exposome_pesticides_HR_MS_20220323.msp Tue Jun 27 14:25:01 2023 +0000 @@ -0,0 +1,6547 @@ +NAME: Acephate +SCANNUMBER: 1161 +RETENTIONTIME: 1.232997 +PRECURSORMZ: 184.0194 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C4H10NO3PS +INCHIKEY: YASYVMFAVPKPKE-SECBINFHSA-N +INCHI: +SMILES: COP(=O)(N=C(O)C)SC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 16 +90.09368 1128 +93.11512 1241 +95.10279 1118 +101.31465 1152 +102.90688 1322 +103.98039 1201 +112.01607 12289 +112.99994 38027 +115.00399 1634 +124.98121 922 +128.97701 9208 +132.57193 1350 +135.84808 1428 +142.99275 16419 +147.94205 1750 +173.5094 2353 + +NAME: Carbaryl +SCANNUMBER: 2257 +RETENTIONTIME: 5.259445 +PRECURSORMZ: 202.0863 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H11NO2 +INCHIKEY: CVXBEEMKQHEXEN-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(Oc1cccc2c1cccc2)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 1 +145.06491 1326147 "Theoretical m/z 145.064787, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=2C=CC=CC12, Annotation [C10H8O+H]+, Rule of HR True" + +NAME: Dicrotophos +SCANNUMBER: 1516 +RETENTIONTIME: 2.025499 +PRECURSORMZ: 238.0844 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C8H16NO5P +INCHIKEY: VEENJGZXVHKXNB-UHFFFAOYSA-N +INCHI: +SMILES: COP(=O)(OC(=CC(=O)N(C)C)C)OC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 5 +112.074 102027 +112.07591 9070987 "Theoretical m/z 112.075687, Mass diff 0 (1.99 ppm), SMILES O=C(C=CC)N(C)C, Annotation [C6H11NO-H]+, Rule of HR True" +127.01563 3230337 "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True" +193.02605 7897744 "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=CC=C(OP(=O)(OC)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True" +238.08437 2973124 "Theoretical m/z 238.083891, Mass diff 0 (2.01 ppm), SMILES O=C(C=C(OP(=O)(OC)OC)C)N(C)C, Annotation [C8H16NO5P+H]+, Rule of HR True" + +NAME: Dimethoate +SCANNUMBER: 1865 +RETENTIONTIME: 2.866696 +PRECURSORMZ: 230.0072 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C5H12NO3PS2 +INCHIKEY: MCWXGJITAZMZEV-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(CSP(=S)(OC)OC)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 8 +88.0219 548446 "Theoretical m/z 88.021549, Mass diff 0 (3.99 ppm), SMILES SCC=NC, Annotation [C3H7NS-H]+, Rule of HR True" +124.98233 183861 "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True" +142.99275 722053 "Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS" +156.95422 80792 "Theoretical m/z 156.954136, Mass diff 0 (0.54 ppm), SMILES S=P(S)(OC)OC, Annotation [C2H7O2PS2-H]+, Rule of HR True" +170.97 1426256 "Theoretical m/z 170.969791, Mass diff 0 (1.22 ppm), SMILES S=P(OC)(OC)SC, Annotation [C3H9O2PS2-H]+, Rule of HR True" +197.98123 240915 "Theoretical m/z 197.980686, Mass diff 0.001 (2.75 ppm), SMILES S=P(OC)SCC(O)=NC, Annotation [C4H10NO2PS2-H]+, Rule of HR True" +198.96501 5415933 "Theoretical m/z 198.965248, Mass diff 0 (0 ppm), Formula C4H8O3PS2" +230.00722 497851 "Theoretical m/z 230.006895, Mass diff 0 (1.41 ppm), SMILES S=P(OC)(OC)SCC(O)=NC, Annotation [C5H12NO3PS2+H]+, Rule of HR True" + +NAME: Dimethomorph +SCANNUMBER: 3852 +RETENTIONTIME: 7.060486 +PRECURSORMZ: 388.1316 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C21H22NO4Cl +INCHIKEY: QNBTYORWCCMPQP-UHFFFAOYSA-N +INCHI: +SMILES: COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 22 +114.05532 468862 "Theoretical m/z 114.054958, Mass diff 0 (3.17 ppm), SMILES O=CN1CCOCC1, Annotation [C5H9NO2-H]+, Rule of HR True" +125.01571 886745 "Theoretical m/z 125.015255, Mass diff 0 (3.64 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" +138.99484 4138370 "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO" +155.0705 425164 "Theoretical m/z 155.070819, Mass diff 0 (0 ppm), Formula C8H11O3" +165.05519 15513399 "Theoretical m/z 165.055169, Mass diff -0.001 (0 ppm), Formula C9H9O3" +165.06543 350695 +195.08057 386226 "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O" +215.0262 490061 "Theoretical m/z 215.026368, Mass diff 0 (0 ppm), Formula C13H8ClO" +223.07544 702025 "Theoretical m/z 223.075837, Mass diff 0 (1.78 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(C)CC, Annotation [C12H14ClNO]+, Rule of HR False" +227.02576 230514 "Theoretical m/z 227.026368, Mass diff 0 (0 ppm), Formula C14H8ClO" +229.04225 216308 "Theoretical m/z 229.041467, Mass diff 0.001 (3.42 ppm), SMILES ClC1=CC=C(C=C1)CC2=CC=C(OC)C=C2, Annotation [C14H13ClO-3H]+, Rule of HR True" +235.07555 241142 "Theoretical m/z 235.075842, Mass diff 0 (1.24 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO-2H]+, Rule of HR False" +238.09914 1323577 "Theoretical m/z 238.099317, Mass diff 0 (0.75 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO+H]+, Rule of HR True" +242.04929 2449236 +243.02142 891584 "Theoretical m/z 243.021282, Mass diff -0.001 (0 ppm), Formula C14H8ClO2" +257.03726 578874 "Theoretical m/z 257.036371, Mass diff 0.001 (3.46 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(O)=C2, Annotation [C15H13ClO2-3H]+, Rule of HR True" +258.04443 3232295 +266.0943 358273 "Theoretical m/z 266.093756, Mass diff 0.001 (2.04 ppm), SMILES O=CC=C(C=1C=CC=CC1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H16O3-2H]+, Rule of HR False" +270.04492 608851 +273.06772 3866006 "Theoretical m/z 273.067676, Mass diff 0 (0.16 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(OC)=C2, Annotation [C16H15ClO2-H]+, Rule of HR True" +286.03912 483547 +301.06311 4060551 "Theoretical m/z 301.06261, Mass diff 0 (1.66 ppm), SMILES O=CC=C(C1=CC=C(Cl)C=C1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H15ClO3-H]+, Rule of HR True" + +NAME: Methamidophos +SCANNUMBER: 1009 +RETENTIONTIME: 1.153307 +PRECURSORMZ: 142.0089 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C2H8NO2PS +INCHIKEY: NNKVPIKMPCQWCG-ZCFIWIBFSA-N +INCHI: +SMILES: COP(=O)(SC)N +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 4 +98.00042 37721 +109.98272 71172 "Theoretical m/z 109.982395, Mass diff 0 (2.96 ppm), SMILES O=P(SC)N, Annotation [CH6NOPS-H]+, Rule of HR True" +112.01607 2867923 +127.99321 75837 "Theoretical m/z 127.992964, Mass diff 0 (1.92 ppm), SMILES O=P(S)(OC)N, Annotation [CH6NO2PS+H]+, Rule of HR True" + +NAME: Mevinphos +SCANNUMBER: 1924 +RETENTIONTIME: 2.876307 +PRECURSORMZ: 225.0525 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C7H13O6P +INCHIKEY: GEPDYQSQVLXLEU-UHFFFAOYSA-N +INCHI: +SMILES: COC(=O)C=C(OP(=O)(OC)OC)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 4 +99.04416 295529 "Theoretical m/z 99.044056, Mass diff 0 (1.05 ppm), SMILES O=C(OC)C=CC, Annotation [C5H8O2-H]+, Rule of HR True" +127.01563 1960973 "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True" +193.02605 1150190 "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=C(OC)C=C(OP(=O)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True" +225.05209 101872 "Theoretical m/z 225.052259, Mass diff 0 (0.75 ppm), SMILES O=C(OC)C=C(OP(=O)(OC)OC)C, Annotation [C7H13O6P+H]+, Rule of HR True" + +NAME: Omethoate +SCANNUMBER: 1246 +RETENTIONTIME: 1.33423 +PRECURSORMZ: 214.0303 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C5H12NO4PS +INCHIKEY: PZXOQEXFMJCDPG-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(CSP(=O)(OC)OC)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 5 +104.01654 86844 "Theoretical m/z 104.01646, Mass diff 0 (0.77 ppm), SMILES OC(=NC)CS, Annotation [C3H7NOS-H]+, Rule of HR True" +124.98233 194375 "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES O=P(OC)SC, Annotation [C2H7O2PS-H]+, Rule of HR True" +127.01563 4696021 "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P" +128.97701 47970 "Theoretical m/z 128.97698, Mass diff 0 (0.23 ppm), SMILES O=P(O)(S)OC, Annotation [CH5O3PS+H]+, Rule of HR True" +142.99275 4310988 "Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES O=P(S)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True" + +NAME: Temephos +SCANNUMBER: 5447 +RETENTIONTIME: 7.736881 +PRECURSORMZ: 466.9978 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H20O6P2S3 +INCHIKEY: WWJZWCUNLNYYAU-UHFFFAOYSA-N +INCHI: +SMILES: COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 44 +124.98233 218400 "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True" +125.00596 124192 "Theoretical m/z 125.005565, Mass diff 0 (3.16 ppm), SMILES OC1=CC=C(S)C=C1, Annotation [C6H6OS-H]+, Rule of HR True" +127.01563 590561 "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P" +139.02167 79978 "Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS" +139.05467 105470 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +140.95975 428071 "Theoretical m/z 140.959768, Mass diff -0.001 (0 ppm), Formula C2H6OPS2" +142.99275 7482486 "Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES S=P(O)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True" +154.99849 619650 "Theoretical m/z 154.998917, Mass diff 0 (0 ppm), Formula C7H7S2" +157.00861 365474 "Theoretical m/z 157.008827, Mass diff 0 (0 ppm), Formula C3H10O3PS" +171.02641 502869 "Theoretical m/z 171.026846, Mass diff 0 (0 ppm), Formula C11H7S" +172.03448 151150 +183.02695 176056 "Theoretical m/z 183.0263, Mass diff 0.001 (3.55 ppm), SMILES S(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C12H10S-3H]+, Rule of HR True" +184.03453 206568 +187.02121 240339 "Theoretical m/z 187.021761, Mass diff 0 (0 ppm), Formula C11H7OS" +199.02151 245544 "Theoretical m/z 199.021219, Mass diff 0 (1.46 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-3H]+, Rule of HR True" +200.02902 385101 +201.03729 198527 "Theoretical m/z 201.036869, Mass diff 0 (2.1 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-H]+, Rule of HR True" +211.03268 88063 "Theoretical m/z 211.032278, Mass diff -0.001 (0 ppm), Formula C3H17O4P2S" +215.01689 538632 "Theoretical m/z 215.016122, Mass diff 0.001 (3.57 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-3H]+, Rule of HR True" +217.03214 259530 "Theoretical m/z 217.031772, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-H]+, Rule of HR True" +218.98798 87371 "Theoretical m/z 218.988091, Mass diff 0 (0 ppm), Formula C7H8O4PS" +219.02972 94609 "Theoretical m/z 219.029348, Mass diff -0.001 (0 ppm), Formula C11H7O5" +230.99336 108101 "Theoretical m/z 230.993832, Mass diff 0 (0 ppm), Formula C12H7OS2" +232.03233 244260 +233.00958 88058 "Theoretical m/z 233.010484, Mass diff 0 (0 ppm), Formula C2H18O4PS3" +247.02538 224924 "Theoretical m/z 247.026134, Mass diff 0 (0 ppm), Formula C3H20O4PS3" +248.03291 127038 +261.98486 132283 +262.99268 185876 "Theoretical m/z 262.993177, Mass diff 0 (0 ppm), Formula C12H8O3PS" +264.00052 186556 +278.98856 208891 "Theoretical m/z 278.988091, Mass diff -0.001 (0 ppm), Formula C12H8O4PS" +293.00336 81563 "Theoretical m/z 293.003741, Mass diff 0 (0 ppm), Formula C13H10O4PS" +293.99384 84250 +294.96494 87413 "Theoretical m/z 294.965248, Mass diff 0 (0 ppm), Formula C12H8O3PS2" +296.99844 481380 "Theoretical m/z 296.998656, Mass diff 0 (0 ppm), Formula C12H10O5PS" +298.0065 151600 +311.01453 119733 "Theoretical m/z 311.015175, Mass diff 0 (0 ppm), Formula C14H16PS3" +313.01282 181581 "Theoretical m/z 313.01164, Mass diff 0.001 (3.77 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)OC, Annotation [C13H13O3PS2+H]+, Rule of HR True" +327.99893 299098 +341.00787 2218540 "Theoretical m/z 341.00658, Mass diff 0.001 (3.78 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)(OC)OC, Annotation [C14H15O4PS2-H]+, Rule of HR True" +342.01566 293721 +356.03104 227870 +357.03922 75786 "Theoretical m/z 357.038413, Mass diff -0.001 (0 ppm), Formula C15H18O4PS2" +387.9765 125383 + +NAME: Trichlorfon +SCANNUMBER: 1625 +RETENTIONTIME: 2.242985 +PRECURSORMZ: 256.9308 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C4H8O4Cl3P +INCHIKEY: NFACJZMKEDPNKN-VKHMYHEASA-N +INCHI: +SMILES: COP(=O)(C(C(Cl)(Cl)Cl)O)OC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 4 +93.01007 104589 +97.00512 72293 "Theoretical m/z 97.004911, Mass diff 0 (2.15 ppm), SMILES O=P(O)OC, Annotation [CH5O3P+H]+, Rule of HR True" +112.99994 32292 "Theoretical m/z 113.00037, Mass diff 0 (0 ppm), Formula CH6O4P" +127.01563 3150219 "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)CO, Annotation [C2H7O4P+H]+, Rule of HR True" + +NAME: Vamidothion +SCANNUMBER: 2002 +RETENTIONTIME: 2.914602 +PRECURSORMZ: 288.0491 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C8H18NO4PS2 +INCHIKEY: LESVOLZBIFDZGS-ZETCQYMHSA-N +INCHI: +SMILES: CN=C(C(SCCSP(=O)(OC)OC)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 3 +118.03215 464396 "Theoretical m/z 118.032108, Mass diff 0 (0.36 ppm), SMILES OC(=NC)C(S)C, Annotation [C4H9NOS-H]+, Rule of HR True" +146.06366 10321336 "Theoretical m/z 146.063404, Mass diff 0 (1.75 ppm), SMILES OC(=NC)C(SCC)C, Annotation [C6H13NOS-H]+, Rule of HR True" +288.04907 1456244 "Theoretical m/z 288.04875, Mass diff 0 (1.11 ppm), SMILES O=P(OC)(OC)SCCSC(C(O)=NC)C, Annotation [C8H18NO4PS2+H]+, Rule of HR True" + +NAME: Aldicarb sulfone +SCANNUMBER: 1209 +RETENTIONTIME: 1.483623 +PRECURSORMZ: 223.075 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C7H14N2O4S +INCHIKEY: YRRKLBAKDXSTNC-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(ON=CC(S(=O)(=O)C)(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 9 +86.06018 763151 "Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=CC(C)C, Annotation [C4H9NO-H]+, Rule of HR True" +106.03234 330646 "Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS" +120.04782 16624 "Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS" +148.03964 11931 +148.04301 1170924 "Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C=N)(C)C, Annotation [C5H11NO2S-H]+, Rule of HR True" +166.05334 738329 "Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C=NO)(C)C, Annotation [C5H11NO3S+H]+, Rule of HR True" +208.9567 12192 +223.06381 99297 +223.07454 90546 "Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C=NOC(O)=NC)(C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True" + +NAME: Benfuracarb +SCANNUMBER: 4766 +RETENTIONTIME: 7.163228 +PRECURSORMZ: 411.1956 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C20H30N2O5S +INCHIKEY: FYZBOYWSHKHDMT-UHFFFAOYSA-N +INCHI: +SMILES: CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 22 +90.03748 30498 "Theoretical m/z 90.037197, Mass diff 0 (3.15 ppm), SMILES SNC(C)C, Annotation [C3H9NS-H]+, Rule of HR True" +102.00096 69259 "Theoretical m/z 102.00136, Mass diff 0 (0 ppm), Formula C3H4NOS" +109.02874 31641 "Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True" +111.08049 29319 "Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O" +112.07591 44046 "Theoretical m/z 112.075693, Mass diff 0 (1.94 ppm), SMILES O=CCCNC(C)C, Annotation [C6H13NO-3H]+, Rule of HR True" +115.05431 43630 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.07085 30236 "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES O=C(OCC)CCN, Annotation [C5H11NO2-H]+, Rule of HR True" +125.00558 53990 "Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS" +133.0649 58728 "Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True" +137.05998 23811 "Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True" +143.04921 51685 "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O" +144.05734 107852 +149.04198 61180 "Theoretical m/z 149.042496, Mass diff 0 (0 ppm), Formula C9H9S" +153.0369 175741 "Theoretical m/z 153.037411, Mass diff 0 (0 ppm), Formula C8H9OS" +158.11797 70456 "Theoretical m/z 158.117557, Mass diff 0 (2.61 ppm), SMILES O=C(OCC)CCNC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True" +161.06012 99721 "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2" +162.0676 971826 "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False" +167.01654 45521 "Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S" +167.05246 131346 "Theoretical m/z 167.053061, Mass diff 0 (0 ppm), Formula C9H11OS" +171.0114 23364 "Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S" +177.03709 172641 "Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS" +195.04765 2265269 "Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S" + +NAME: Butoxycarboxim +SCANNUMBER: 1209 +RETENTIONTIME: 1.483623 +PRECURSORMZ: 223.075 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C7H14N2O4S +INCHIKEY: CTJBHIROCMPUKL-HOITVRGQSA-N +INCHI: +SMILES: CN=C(ON=C(C(S(=O)(=O)C)C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 9 +86.06018 763151 "Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=C(C)CC, Annotation [C4H9NO-H]+, Rule of HR True" +106.03234 330646 "Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS" +120.04782 16624 "Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS" +148.03964 11931 +148.04301 1170924 "Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C(=N)C)C, Annotation [C5H11NO2S-H]+, Rule of HR True" +166.05334 738329 "Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C(=NO)C)C, Annotation [C5H11NO3S+H]+, Rule of HR True" +208.9567 12192 +223.06381 99297 +223.07454 90546 "Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C(=NOC(O)=NC)C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True" + +NAME: Furathiocarb +SCANNUMBER: 4928 +RETENTIONTIME: 7.19165 +PRECURSORMZ: 383.1642 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H26N2O5S +INCHIKEY: HAWJXYBZNNRMNO-UHFFFAOYSA-N +INCHI: +SMILES: CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 49 +87.02665 170322 "Theoretical m/z 87.026846, Mass diff 0 (0 ppm), Formula C4H7S" +90.03748 426298 "Theoretical m/z 90.037745, Mass diff 0 (0 ppm), Formula C3H8NS" +91.05442 232061 "Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +95.04954 175219 "Theoretical m/z 95.049139, Mass diff 0 (4.22 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" +97.01102 504855 "Theoretical m/z 97.011196, Mass diff 0 (0 ppm), Formula C5H5S" +105.0702 848188 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.04936 404555 "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-H]+, Rule of HR True" +107.08593 329012 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" +109.02874 370826 "Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True" +109.0651 289619 "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True" +111.0808 200502 "Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O" +115.05464 651489 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.06246 367386 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" +117.07032 300497 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +118.07793 135317 +121.06524 216247 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +122.03665 593314 "Theoretical m/z 122.036233, Mass diff 0 (3.42 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2]+, Rule of HR False" +123.04434 862460 "Theoretical m/z 123.044058, Mass diff 0 (2.29 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2+H]+, Rule of HR True" +125.00596 4842440 "Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS" +131.04935 572523 "Theoretical m/z 131.049142, Mass diff 0 (1.59 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-3H]+, Rule of HR True" +133.0649 1461373 "Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True" +134.01871 277355 +134.07285 254631 "Theoretical m/z 134.072617, Mass diff 0 (1.74 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O]+, Rule of HR False" +135.08093 991426 "Theoretical m/z 135.080442, Mass diff 0 (3.61 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O+H]+, Rule of HR True" +137.05998 186090 "Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True" +139.02167 356706 "Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS" +139.05775 475631 "Theoretical m/z 139.058146, Mass diff 0 (0 ppm), Formula C8H11S" +143.04967 427124 "Theoretical m/z 143.04969, Mass diff -0.001 (0 ppm), Formula C10H7O" +144.05734 1163702 +145.0649 273080 "Theoretical m/z 145.064788, Mass diff 0 (0.77 ppm), SMILES OC1=CC=CC(=C1)CC(C)C, Annotation [C10H14O-5H]+, Rule of HR True" +146.07314 822073 "Theoretical m/z 146.072623, Mass diff 0.001 (3.54 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-2H]+, Rule of HR False" +147.04451 460929 "Theoretical m/z 147.044061, Mass diff 0 (3.05 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-3H]+, Rule of HR True" +147.08089 234097 "Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True" +149.00584 154496 "Theoretical m/z 149.006111, Mass diff 0 (0 ppm), Formula C8H5OS" +149.04247 1446405 "Theoretical m/z 149.042496, Mass diff -0.001 (0 ppm), Formula C9H9S" +149.06004 3536863 "Theoretical m/z 149.059711, Mass diff 0 (2.21 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-H]+, Rule of HR True" +153.00082 192002 "Theoretical m/z 153.001025, Mass diff 0 (0 ppm), Formula C7H5O2S" +153.0374 1282857 "Theoretical m/z 153.037411, Mass diff -0.001 (0 ppm), Formula C8H9OS" +161.06012 1492726 "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2" +162.0676 9461931 "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False" +163.07562 216378 "Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-H]+, Rule of HR True" +164.08348 6924294 "Theoretical m/z 164.083176, Mass diff 0 (1.85 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2]+, Rule of HR False" +165.09103 228313 "Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2+H]+, Rule of HR True" +167.01654 354658 "Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S" +167.05304 10929155 "Theoretical m/z 167.053061, Mass diff -0.001 (0 ppm), Formula C9H11OS" +171.0114 128914 "Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S" +177.03709 3978125 "Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS" +180.02414 213051 +195.04765 11849349 "Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S" + +NAME: Methabenzthiazuron +SCANNUMBER: 3333 +RETENTIONTIME: 6.711947 +PRECURSORMZ: 222.0702 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H11N3OS +INCHIKEY: RRVIAQKBTUQODI-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(N(c1nc2c(s1)cccc2)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 8 +92.0498 456372 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +109.01102 367319 "Theoretical m/z 109.010646, Mass diff 0 (3.43 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True" +123.01394 375280 +124.02193 2568680 "Theoretical m/z 124.021549, Mass diff 0 (3.07 ppm), SMILES SC=1C=CC=CC1N, Annotation [C6H7NS-H]+, Rule of HR True" +132.06825 123566 +150.02492 9399192 +163.03316 152108 "Theoretical m/z 163.032444, Mass diff 0.001 (4.39 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S-H]+, Rule of HR True" +165.04836 9598566 "Theoretical m/z 165.048094, Mass diff 0 (1.61 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S+H]+, Rule of HR True" + +NAME: Tebuthiuron +SCANNUMBER: 1984 +RETENTIONTIME: 4.241355 +PRECURSORMZ: 229.1121 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H16N4OS +INCHIKEY: HBPDKDSFLXWOAE-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(N(c1nnc(s1)C(C)(C)C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 9 +88.0219 230604 "Theoretical m/z 88.021547, Mass diff 0 (4.01 ppm), SMILES SCN(C)C, Annotation [C3H9NS-3H]+, Rule of HR True" +89.01719 2030070 "Theoretical m/z 89.016796, Mass diff 0 (4.43 ppm), SMILES N=C(S)NC, Annotation [C2H6N2S-H]+, Rule of HR True" +101.04233 435137 "Theoretical m/z 101.041948, Mass diff 0 (3.78 ppm), SMILES SCC(C)(C)C, Annotation [C5H12S-3H]+, Rule of HR True" +116.0279 20609154 "Theoretical m/z 116.027693, Mass diff 0 (1.79 ppm), SMILES N=1N=C(SC1)NC, Annotation [C3H5N3S+H]+, Rule of HR True" +141.04826 319289 "Theoretical m/z 141.048099, Mass diff 0 (1.14 ppm), SMILES N=1N=C(SC1)C(C)(C)C, Annotation [C6H10N2S-H]+, Rule of HR True" +142.04346 1851694 "Theoretical m/z 142.043344, Mass diff 0 (0.82 ppm), SMILES N=CSCN(C=NC)C, Annotation [C5H11N3S-3H]+, Rule of HR True" +156.05936 1133851 "Theoretical m/z 156.058994, Mass diff 0 (2.35 ppm), SMILES N=1N=C(SC1N)C(C)(C)C, Annotation [C6H11N3S-H]+, Rule of HR True" +157.06721 6762498 +172.09081 12592908 "Theoretical m/z 172.0903, Mass diff 0.001 (2.97 ppm), SMILES N=1N=C(SC1NC)C(C)(C)C, Annotation [C7H13N3S+H]+, Rule of HR True" + +NAME: Thidiazuron +SCANNUMBER: 2185 +RETENTIONTIME: 4.909884 +PRECURSORMZ: 221.0497 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H8N4OS +INCHIKEY: HFCYZXMHUIHAQI-UHFFFAOYSA-N +INCHI: +SMILES: OC(=Nc1ccccc1)Nc1cnns1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 7 +92.04957 154355 "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +94.0652 188105 +95.04929 172328 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" +102.0123 2547264 "Theoretical m/z 102.012045, Mass diff 0 (2.5 ppm), SMILES N1=NC=C(S1)N, Annotation [C2H3N3S+H]+, Rule of HR True" +105.04477 127605 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" +120.04464 76344 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" +127.99126 615346 "Theoretical m/z 127.991302, Mass diff 0 (0.32 ppm), SMILES N=C(O)NC(SN)=C, Annotation [C3H7N3OS-5H]+, Rule of HR True" + +NAME: Ethiofencarb +SCANNUMBER: 2307 +RETENTIONTIME: 5.074083 +PRECURSORMZ: 226.09 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H15NO2S +INCHIKEY: HEZNVIYQEUHLNI-UHFFFAOYSA-N +INCHI: +SMILES: CCSCc1ccccc1OC(=NC)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 6 +95.04929 42106 "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" +105.04477 32913 +107.04936 243964 "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC=1C=CC=CC1C, Annotation [C7H8O-H]+, Rule of HR True" +120.08101 4266 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N" +134.0966 5759 "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N" +147.93529 2678 + +NAME: Methiocarb +SCANNUMBER: 2724 +RETENTIONTIME: 6.352629 +PRECURSORMZ: 226.0899 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H15NO2S +INCHIKEY: YFBPRJGDJKVWAH-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(Oc1cc(C)c(c(c1)C)SC)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 4 +121.06488 799606 "Theoretical m/z 121.064792, Mass diff 0 (0.72 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O-H]+, Rule of HR True" +122.07284 96691 "Theoretical m/z 122.072617, Mass diff 0 (1.82 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O]+, Rule of HR False" +169.06853 4882474 "Theoretical m/z 169.068159, Mass diff 0 (2.19 ppm), SMILES OC=1C=C(C(SC)=C(C1)C)C, Annotation [C9H12OS+H]+, Rule of HR True" +226.08951 145633 "Theoretical m/z 226.089628, Mass diff 0 (0.52 ppm), SMILES OC(=NC)OC=1C=C(C(SC)=C(C1)C)C, Annotation [C11H15NO2S+H]+, Rule of HR True" + +NAME: Carbofuran +SCANNUMBER: 1753 +RETENTIONTIME: 4.14677 +PRECURSORMZ: 222.1128 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H15NO3 +INCHIKEY: DUEPRVBVGDRKAG-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(Oc1cccc2c1OC(C2)(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 10 +91.05442 804154 "Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +95.04929 737907 "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" +105.03379 225770 "Theoretical m/z 105.033494, Mass diff 0 (2.82 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-3H]+, Rule of HR True" +105.04506 153330 +111.04436 105844 "Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True" +119.04944 164758 "Theoretical m/z 119.049142, Mass diff 0 (2.5 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-3H]+, Rule of HR True" +119.0857 227890 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +123.04434 10121862 "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OCOC=1C=CC=CC1, Annotation [C7H8O2-H]+, Rule of HR True" +137.05997 448261 "Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES OCOC1=CC=CC(=C1)C, Annotation [C8H10O2-H]+, Rule of HR True" +147.08089 104307 "Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True" + +NAME: Chloroxuron +SCANNUMBER: 4866 +RETENTIONTIME: 6.824893 +PRECURSORMZ: 291.09 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H15N2O2Cl +INCHIKEY: IVUXTESCPZUGJC-UHFFFAOYSA-N +INCHI: +SMILES: Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 34 +94.04169 27706 "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False" +98.99973 58512 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +106.06546 243512 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" +118.06519 562204 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" +119.07315 45536 "Theoretical m/z 119.073499, Mass diff 0 (0 ppm), Formula C8H9N" +120.081 78773 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N" +126.99488 83528 "Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True" +128.06239 310868 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.01042 87060 "Theoretical m/z 129.010176, Mass diff 0 (1.89 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True" +139.00583 288886 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" +145.0649 99810 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" +146.06033 24021 "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO" +147.06796 35662 "Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO" +149.01559 36207 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" +152.00261 21619 +154.06534 101982 "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N" +155.06065 198243 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" +155.07309 108829 "Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N" +163.03091 1196885 "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl" +163.08679 138657 "Theoretical m/z 163.086582, Mass diff 0 (1.28 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O-H]+, Rule of HR True" +164.09476 19883 +168.05711 61850 +173.50755 33783 +175.03131 42262 "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl" +182.05989 34322 "Theoretical m/z 182.060037, Mass diff 0 (0.81 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-3H]+, Rule of HR True" +183.06813 160230 "Theoretical m/z 183.067862, Mass diff 0 (1.46 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-2H]+, Rule of HR False" +190.04181 279261 "Theoretical m/z 190.042352, Mass diff 0 (0 ppm), Formula C11H9ClN" +191.02574 49125 "Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO" +211.06313 28451 "Theoretical m/z 211.062781, Mass diff 0 (1.65 ppm), SMILES O=CNC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C13H11NO2-2H]+, Rule of HR False" +218.03699 1977628 "Theoretical m/z 218.036716, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO-H]+, Rule of HR True" +219.04449 20961 "Theoretical m/z 219.044541, Mass diff 0 (0.23 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO]+, Rule of HR False" +233.15379 75598 +246.03224 40845 "Theoretical m/z 246.031635, Mass diff 0.001 (2.46 ppm), SMILES O=CNC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1, Annotation [C13H10ClNO2-H]+, Rule of HR True" +249.18484 96150 + +NAME: Chlortoluron +SCANNUMBER: 2586 +RETENTIONTIME: 5.193264 +PRECURSORMZ: 213.0795 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H13N2OCl +INCHIKEY: JXCGFZXSOMJFOA-UHFFFAOYSA-N +INCHI: +SMILES: OC(=Nc1ccc(c(c1)Cl)C)N(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 14 +89.03883 57032 "Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" +95.04929 125786 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" +96.04461 17062 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO" +98.99973 31149 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +104.04956 355337 "Theoretical m/z 104.049478, Mass diff 0 (0.79 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-3H]+, Rule of HR True" +105.04477 72262 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" +105.05748 49060 "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-2H]+, Rule of HR False" +113.01541 282031 "Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True" +125.01533 380427 "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True" +132.04463 44913 "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-3H]+, Rule of HR True" +133.05254 86668 "Theoretical m/z 133.052222, Mass diff 0 (2.39 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-2H]+, Rule of HR False" +140.02612 1662428 "Theoretical m/z 140.026157, Mass diff 0 (0.26 ppm), SMILES ClC1=CC(N)=CC=C1C, Annotation [C7H8ClN-H]+, Rule of HR True" +153.02165 91587 "Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2" +168.02145 83345 "Theoretical m/z 168.021076, Mass diff 0 (2.23 ppm), SMILES ClC1=CC(N=CO)=CC=C1C, Annotation [C8H8ClNO-H]+, Rule of HR True" + +NAME: Cycluron +SCANNUMBER: 2273 +RETENTIONTIME: 5.00998 +PRECURSORMZ: 199.1809 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H22N2O +INCHIKEY: DQZCVNGCTZLGAQ-UHFFFAOYSA-N +INCHI: +SMILES: CN(C(=NC1CCCCCCC1)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 4 +89.07108 1303776 "Theoretical m/z 89.070936, Mass diff 0 (1.62 ppm), SMILES N=C(O)N(C)C, Annotation [C3H8N2O+H]+, Rule of HR True" +111.11694 18709 "Theoretical m/z 111.116825, Mass diff 0 (1.04 ppm), SMILES C1CCCCCCC1, Annotation [C8H16-H]+, Rule of HR True" +147.92079 14411 +147.93768 15209 + +NAME: Diethofencarb +SCANNUMBER: 3582 +RETENTIONTIME: 6.124817 +PRECURSORMZ: 268.1547 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H21NO4 +INCHIKEY: LNJNFVJKDJYTEU-UHFFFAOYSA-N +INCHI: +SMILES: CCOc1cc(ccc1OCC)N=C(OC(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 7 +152.07103 98482 "Theoretical m/z 152.070606, Mass diff 0 (2.79 ppm), SMILES OC1=CC(N)=CC=C1OCC, Annotation [C8H11NO2-H]+, Rule of HR True" +180.06563 117586 "Theoretical m/z 180.065525, Mass diff 0 (0.58 ppm), SMILES OC(O)=NC1=CC=C(OCC)C=C1, Annotation [C9H11NO3-H]+, Rule of HR True" +180.10194 441784 "Theoretical m/z 180.101911, Mass diff 0 (0.16 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C)C, Annotation [C10H13NO2+H]+, Rule of HR True" +198.0762 507187 "Theoretical m/z 198.076078, Mass diff 0 (0.61 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(O)=C1, Annotation [C9H11NO4+H]+, Rule of HR True" +208.09682 172166 "Theoretical m/z 208.09682, Mass diff 0 (0 ppm), SMILES OC=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO3-H]+, Rule of HR True" +226.10776 6612320 "Theoretical m/z 226.107389, Mass diff 0 (1.64 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO4+H]+, Rule of HR True" +268.15411 115526 "Theoretical m/z 268.154341, Mass diff 0 (0.86 ppm), SMILES OC(=NC1=CC=C(OCC)C(OCC)=C1)OC(C)C, Annotation [C14H21NO4+H]+, Rule of HR True" + +NAME: Diflubenzuron +SCANNUMBER: 5619 +RETENTIONTIME: 6.959446 +PRECURSORMZ: 311.0396 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H9N2O2ClF2 +INCHIKEY: QQQYTWIFVNKMRW-UHFFFAOYSA-N +INCHI: +SMILES: O=C(Nc1ccc(cc1)Cl)N=C(c1c(F)cccc1F)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 3 +141.01498 340685 "Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O" +158.04167 9035608 "Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True" +311.03952 2283440 "Theoretical m/z 311.03935, Mass diff 0 (0.55 ppm), SMILES O=C(N=C(O)C=1C(F)=CC=CC1F)NC2=CC=C(Cl)C=C2, Annotation [C14H9ClF2N2O2+H]+, Rule of HR True" + +NAME: Diuron +SCANNUMBER: 3192 +RETENTIONTIME: 5.711479 +PRECURSORMZ: 233.0248 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H10N2OCl2 +INCHIKEY: XMTQQYYKAHVGBJ-UHFFFAOYSA-N +INCHI: +SMILES: OC(=Nc1ccc(c(c1)Cl)Cl)N(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 8 +123.99487 30141 "Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True" +125.00295 82231 "Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False" +132.96072 233186 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" +151.03258 25890 +152.99777 66942 +159.97182 940217 "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True" +172.96721 73012 "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2" +187.96654 38425 "Theoretical m/z 187.966449, Mass diff 0 (0.48 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True" + +NAME: Dioxacarb +SCANNUMBER: 1320 +RETENTIONTIME: 2.808769 +PRECURSORMZ: 224.092 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H13NO4 +INCHIKEY: SDKQRNRRDYRQKY-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(Oc1ccccc1C1OCCO1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 6 +95.04929 26554 "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" +123.04434 805609 "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC=1C=CC=CC1CO, Annotation [C7H8O2-H]+, Rule of HR True" +162.05486 264649 "Theoretical m/z 162.054956, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True" +167.07042 1519113 "Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC=1C=CC=CC1C2OCCO2, Annotation [C9H10O3+H]+, Rule of HR True" +208.95668 21966 +224.12801 18664 + +NAME: Bendiocarb +SCANNUMBER: 1667 +RETENTIONTIME: 4.036841 +PRECURSORMZ: 224.092 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H13NO4 +INCHIKEY: XEGGRYVFLWGFHI-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(Oc1cccc2c1OC(O2)(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 4 +109.02843 576717 "Theoretical m/z 109.028408, Mass diff 0 (0.2 ppm), SMILES OC1=CC=CC(O)=C1, Annotation [C6H6O2-H]+, Rule of HR True" +167.07042 2075283 "Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC1=CC=CC=2OC(OC12)(C)C, Annotation [C9H10O3+H]+, Rule of HR True" +224.092 50305 "Theoretical m/z 224.091734, Mass diff 0 (1.19 ppm), SMILES OC(=NC)OC1=CC=CC=2OC(OC12)(C)C, Annotation [C11H13NO4+H]+, Rule of HR True" +224.12801 22894 + +NAME: Fenobucarb +SCANNUMBER: 2735 +RETENTIONTIME: 5.279047 +PRECURSORMZ: 208.1339 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H17NO2 +INCHIKEY: DIRFUJHNVNOBMY-VIFPVBQESA-N +INCHI: +SMILES: CCC(c1ccccc1OC(=NC)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 5 +95.04929 2304002 "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" +151.1118 339052 "Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=CC=CC1C(C)CC, Annotation [C10H14O+H]+, Rule of HR True" +152.07103 1283617 "Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True" +208.13309 261671 "Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)CC, Annotation [C12H17NO2+H]+, Rule of HR True" +208.15242 67196 + +NAME: Flufenoxuron +SCANNUMBER: 7794 +RETENTIONTIME: 7.258582 +PRECURSORMZ: 489.044 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C21H11N2O3ClF6 +INCHIKEY: RYLHNOVXKPXDIP-UHFFFAOYSA-N +INCHI: +SMILES: OC(=Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)N=C(c1c(F)cccc1F)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 9 +140.03102 198040 "Theoretical m/z 140.030628, Mass diff 0 (2.8 ppm), SMILES FC1=CC=CC(F)=C1C=N, Annotation [C7H5F2N-H]+, Rule of HR True" +141.01498 8731300 "Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O" +141.02489 125031 +158.04167 5469943 "Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True" +306.03055 226666 "Theoretical m/z 306.030348, Mass diff 0 (0.66 ppm), SMILES FC1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1N, Annotation [C13H8ClF4NO+H]+, Rule of HR True" +326.76685 460767 +328.76389 301405 +407.68225 401379 +409.68002 103253 + +NAME: Fluometuron +SCANNUMBER: 1879 +RETENTIONTIME: 4.295248 +PRECURSORMZ: 233.0903 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H11N2OF3 +INCHIKEY: RZILCCPWPBTYDO-UHFFFAOYSA-N +INCHI: +SMILES: OC(=Nc1cccc(c1)C(F)(F)F)N(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 14 +133.02617 72647 "Theoretical m/z 133.02651, Mass diff 0 (0 ppm), Formula C6H4F3" +140.03056 412576 "Theoretical m/z 140.030633, Mass diff 0 (0.52 ppm), SMILES FC(F)C=1C=CC=C(N)C1, Annotation [C7H7F2N-3H]+, Rule of HR True" +141.02579 30382 "Theoretical m/z 141.02643, Mass diff 0 (0 ppm), Formula C6H3F2N2" +145.02599 1001995 "Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True" +148.03093 43335 +160.03375 16242 +160.037 1435798 "Theoretical m/z 160.036853, Mass diff 0 (0.92 ppm), SMILES FC(F)(F)C=1C=CC=C(N)C1, Annotation [C7H6F3N-H]+, Rule of HR True" +163.0365 19807 "Theoretical m/z 163.037074, Mass diff 0 (0 ppm), Formula C7H6F3O" +168.02554 576288 "Theoretical m/z 168.025552, Mass diff 0 (0.07 ppm), SMILES FC(F)C=1C=CC=C(N=CO)C1, Annotation [C8H7F2NO-3H]+, Rule of HR True" +173.03194 272722 "Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2" +173.50755 34131 +178.04784 113811 "Theoretical m/z 178.047974, Mass diff 0 (0 ppm), Formula C7H7F3NO" +188.03226 109696 "Theoretical m/z 188.031772, Mass diff 0 (2.59 ppm), SMILES FC(F)(F)C=1C=CC=C(N=CO)C1, Annotation [C8H6F3NO-H]+, Rule of HR True" +192.06305 82452 "Theoretical m/z 192.063624, Mass diff 0 (0 ppm), Formula C8H9F3NO" + +NAME: Forchlorfenuron +SCANNUMBER: 3521 +RETENTIONTIME: 6.068144 +PRECURSORMZ: 248.0593 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H10N3OCl +INCHIKEY: GPXLRLUVLMHHIK-UHFFFAOYSA-N +INCHI: +SMILES: OC(=Nc1ccccc1)Nc1ccnc(c1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 6 +93.04498 1144138 "Theoretical m/z 93.044727, Mass diff 0 (2.72 ppm), SMILES N=1C=CC(N)=CC1, Annotation [C5H6N2-H]+, Rule of HR True" +94.06544 222850 "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True" +111.05567 15214406 "Theoretical m/z 111.055838, Mass diff 0 (0 ppm), Formula C5H7N2O" +129.02182 20609304 "Theoretical m/z 129.021406, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC(N)=C1, Annotation [C5H5ClN2+H]+, Rule of HR True" +137.03458 1954463 +155.00107 2962225 "Theoretical m/z 155.001215, Mass diff 0 (0 ppm), Formula C6H4ClN2O" + +NAME: 3-Hydroxycarbofuran +SCANNUMBER: 1109 +RETENTIONTIME: 2.534817 +PRECURSORMZ: 238.1075 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H15NO4 +INCHIKEY: RHSUJRQZTQNSLL-JTQLQIEISA-N +INCHI: +SMILES: CN=C(Oc1cccc2c1OC(C2O)(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 7 +135.08051 61121 "Theoretical m/z 135.080448, Mass diff 0 (0.46 ppm), SMILES O(C=1C=CC=CC1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True" +163.07562 1270756 "Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1C=2C=CC=CC2OC1(C)C, Annotation [C10H12O2-H]+, Rule of HR True" +181.08611 3459316 "Theoretical m/z 181.08592, Mass diff 0 (1.05 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C10H12O3+H]+, Rule of HR True" +207.06541 67306 "Theoretical m/z 207.065734, Mass diff 0 (0 ppm), Formula C11H11O4" +208.95668 38515 +220.09669 446913 "Theoretical m/z 220.09682, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C12H15NO3-H]+, Rule of HR True" +238.10802 398788 "Theoretical m/z 238.107389, Mass diff 0.001 (2.65 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C12H15NO4+H]+, Rule of HR True" + +NAME: Indoxacarb +SCANNUMBER: 7519 +RETENTIONTIME: 7.23968 +PRECURSORMZ: 528.0795 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H17N3O7ClF3 +INCHIKEY: VBCVPMMZEGZULK-NRFANRHFSA-N +INCHI: +SMILES: COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 38 +104.04956 303700 "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N" +127.04175 99545 "Theoretical m/z 127.042199, Mass diff 0 (0 ppm), Formula C9H5N" +128.06201 117126 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +132.04463 290691 "Theoretical m/z 132.044939, Mass diff 0 (0 ppm), Formula C8H6NO" +134.0237 264912 "Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2" +137.0152 94534 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" +142.06526 75186 "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N" +149.01559 214826 "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C2C(=C1)CCC2, Annotation [C9H9Cl-3H]+, Rule of HR True" +150.0106 1405054 "Theoretical m/z 150.011052, Mass diff 0 (0 ppm), Formula C8H5ClN" +155.06065 232073 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" +160.05058 254333 "Theoretical m/z 160.051087, Mass diff 0 (0 ppm), Formula C8H6N3O" +162.01057 1521152 "Theoretical m/z 162.010507, Mass diff 0 (0.39 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-3H]+, Rule of HR True" +163.01862 86648 "Theoretical m/z 163.018332, Mass diff 0 (1.77 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-2H]+, Rule of HR False" +163.03091 132653 "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl" +164.02652 208730 "Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-H]+, Rule of HR True" +165.03412 90438 "Theoretical m/z 165.033982, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN]+, Rule of HR False" +167.0258 357529 "Theoretical m/z 167.025821, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C2C(=C1)CC(O)C2, Annotation [C9H9ClO-H]+, Rule of HR True" +168.02145 1690027 "Theoretical m/z 168.022072, Mass diff 0 (0 ppm), Formula C3H4F2N3O3" +174.99464 101678 "Theoretical m/z 174.994521, Mass diff 0 (0.68 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-5H]+, Rule of HR True" +177.01054 92638 "Theoretical m/z 177.010171, Mass diff 0 (2.08 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-3H]+, Rule of HR True" +177.03394 231314 "Theoretical m/z 177.03404, Mass diff 0 (0 ppm), Formula C13H5O" +179.02611 358184 "Theoretical m/z 179.025821, Mass diff 0 (1.61 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-H]+, Rule of HR True" +180.02089 413839 "Theoretical m/z 180.021076, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO-H]+, Rule of HR True" +182.03682 119810 "Theoretical m/z 182.036726, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO+H]+, Rule of HR True" +189.02151 643960 "Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2" +190.00526 1446936 "Theoretical m/z 190.005416, Mass diff 0 (0.82 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-5H]+, Rule of HR True" +190.04744 486518 "Theoretical m/z 190.047738, Mass diff 0 (0 ppm), Formula C7H10O6" +194.03688 93119 "Theoretical m/z 194.036716, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-H]+, Rule of HR True" +195.02061 551503 "Theoretical m/z 195.02074, Mass diff 0 (0.67 ppm), SMILES O=CC1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO2-H]+, Rule of HR True" +203.01863 7362278 "Theoretical m/z 203.018866, Mass diff 0 (1.16 ppm), SMILES O=CNC1=CC=C(OC(F)(F)F)C=C1, Annotation [C8H6F3NO2-2H]+, Rule of HR False" +204.00897 308332 "Theoretical m/z 204.008496, Mass diff 0 (2.33 ppm), SMILES ClC=1C=CC=2C3=NNCOC3CC2C1, Annotation [C10H9ClN2O-4H]+, Rule of HR False" +207.02065 269934 "Theoretical m/z 207.02073, Mass diff 0 (0.39 ppm), SMILES O=C(OC)C1CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO2-3H]+, Rule of HR True" +208.01628 221573 "Theoretical m/z 208.015979, Mass diff 0 (1.44 ppm), SMILES O=CC1(O)C(=N)C2=CC=C(Cl)C=C2C1, Annotation [C10H8ClNO2-H]+, Rule of HR True" +215.04312 81774 "Theoretical m/z 215.043474, Mass diff 0 (0 ppm), Formula C5H12ClN2O5" +217.01668 489943 "Theoretical m/z 217.016865, Mass diff 0 (0 ppm), Formula C11H6ClN2O" +218.04218 536326 "Theoretical m/z 218.042337, Mass diff 0 (0.72 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NCOC, Annotation [C9H10F3NO2-3H]+, Rule of HR True" +219.03232 457473 "Theoretical m/z 219.032516, Mass diff 0 (0 ppm), Formula C11H8ClN2O" +223.01553 87858 "Theoretical m/z 223.015649, Mass diff 0 (0.53 ppm), SMILES O=C(OC)C1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO3-3H]+, Rule of HR True" + +NAME: Iprovalicarb +SCANNUMBER: 3798 +RETENTIONTIME: 6.291288 +PRECURSORMZ: 321.218 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H28N2O3 +INCHIKEY: NWUWYYSKZYIQAE-WMCAAGNKSA-N +INCHI: +SMILES: CC(OC(=NC(C(=NC(c1ccc(cc1)C)C)O)C(C)C)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 9 +116.07085 2061421 "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NC)OC(C)C, Annotation [C5H11NO2-H]+, Rule of HR True" +117.10262 213026 "Theoretical m/z 117.10224, Mass diff 0 (3.25 ppm), SMILES N=C(O)C(N)C(C)C, Annotation [C5H12N2O+H]+, Rule of HR True" +119.0857 8088768 "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=C(C=CC1C)CC, Annotation [C9H12-H]+, Rule of HR True" +144.06569 976637 "Theoretical m/z 144.065515, Mass diff 0 (1.22 ppm), SMILES OC(=NCCO)OC(C)C, Annotation [C6H13NO3-3H]+, Rule of HR True" +158.11795 349762 "Theoretical m/z 158.117557, Mass diff 0 (2.48 ppm), SMILES OC(=NCC(C)C)OC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True" +161.09248 110448 "Theoretical m/z 161.09207, Mass diff 0 (2.55 ppm), SMILES N=C(O)CN=C(O)OC(C)C, Annotation [C6H12N2O3+H]+, Rule of HR True" +186.11298 1809182 "Theoretical m/z 186.113018, Mass diff -0.001 (0 ppm), Formula C9H16NO3" +203.13902 3619220 "Theoretical m/z 203.139021, Mass diff 0 (0 ppm), SMILES N=C(O)C(N=C(O)OC(C)C)C(C)C, Annotation [C9H18N2O3+H]+, Rule of HR True" +321.21719 658523 "Theoretical m/z 321.217268, Mass diff 0 (0.24 ppm), SMILES OC(=NC(C(O)=NC(C1=CC=C(C=C1)C)C)C(C)C)OC(C)C, Annotation [C18H28N2O3+H]+, Rule of HR True" + +NAME: Isoproturon +SCANNUMBER: 2221 +RETENTIONTIME: 4.953308 +PRECURSORMZ: 207.1494 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H18N2O +INCHIKEY: PUIYMUZLKQOUOZ-UHFFFAOYSA-N +INCHI: +SMILES: O=C(N(C)C)Nc1ccc(cc1)C(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 27 +91.05442 804905 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.04957 254047 "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +93.0575 33128 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" +93.07003 116103 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +94.06519 63492 +95.04929 164116 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" +103.05439 51947 "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True" +104.0621 43995 "Theoretical m/z 104.062048, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-2H]+, Rule of HR False" +105.04477 78368 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" +105.06991 101627 "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True" +106.06517 86652 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" +107.08415 19657 +107.08563 575392 "Theoretical m/z 107.085524, Mass diff 0 (0.99 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10+H]+, Rule of HR True" +108.08108 26529 "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N" +109.0651 34575 "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O" +115.05431 109513 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +117.06998 312366 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +118.06519 123299 "Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-3H]+, Rule of HR True" +119.0606 36796 "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2" +119.07315 606574 "Theoretical m/z 119.072951, Mass diff 0 (1.67 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-2H]+, Rule of HR False" +120.04464 242145 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES O=CNC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" +132.08089 72884 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" +134.0966 1730390 "Theoretical m/z 134.096424, Mass diff 0 (1.31 ppm), SMILES NC1=CC=C(C=C1)C(C)C, Annotation [C9H13N-H]+, Rule of HR True" +137.09615 58215 "Theoretical m/z 137.09664, Mass diff 0 (0 ppm), Formula C9H13O" +147.0919 129941 "Theoretical m/z 147.092223, Mass diff 0 (0 ppm), Formula C9H11N2" +162.09142 42617 "Theoretical m/z 162.091343, Mass diff 0 (0.48 ppm), SMILES O=CNC1=CC=C(C=C1)C(C)C, Annotation [C10H13NO-H]+, Rule of HR True" +165.10242 74899 "Theoretical m/z 165.102232, Mass diff 0 (1.14 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O+H]+, Rule of HR True" + +NAME: Linuron +SCANNUMBER: 3991 +RETENTIONTIME: 6.428301 +PRECURSORMZ: 249.0202 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H10N2O2Cl2 +INCHIKEY: XKJMBINCVNINCA-UHFFFAOYSA-N +INCHI: +SMILES: CON(C(=Nc1ccc(c(c1)Cl)Cl)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 17 +123.99524 160993 "Theoretical m/z 123.994851, Mass diff 0 (3.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True" +125.00295 934482 "Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False" +126.01085 53171 "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True" +127.0187 34132 "Theoretical m/z 127.018327, Mass diff 0 (2.94 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False" +132.96072 2098030 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" +133.96875 42332 +142.00574 58394 "Theoretical m/z 142.005966, Mass diff 0 (0 ppm), Formula C6H5ClNO" +153.02165 907640 "Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2" +154.02942 31975 +159.97182 1453641 "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True" +160.97951 1564652 "Theoretical m/z 160.979356, Mass diff 0 (0.96 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N]+, Rule of HR False" +165.02161 76894 "Theoretical m/z 165.021402, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(N=CNC)C=C1, Annotation [C8H9ClN2-3H]+, Rule of HR True" +167.0009 34764 "Theoretical m/z 167.001215, Mass diff 0 (0 ppm), Formula C7H4ClN2O" +173.98759 32777 "Theoretical m/z 173.987181, Mass diff 0 (2.35 ppm), SMILES ClC1=CC=C(N=C)C=C1Cl, Annotation [C7H5Cl2N+H]+, Rule of HR True" +181.0168 457538 "Theoretical m/z 181.016321, Mass diff 0 (2.65 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1, Annotation [C8H9ClN2O-3H]+, Rule of HR True" +182.02429 570846 +216.99352 182540 "Theoretical m/z 216.993, Mass diff 0.001 (2.4 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1Cl, Annotation [C8H8Cl2N2O-H]+, Rule of HR True" + +NAME: Metobromuron +SCANNUMBER: 2948 +RETENTIONTIME: 5.555997 +PRECURSORMZ: 259.0081 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H11N2O2Br +INCHIKEY: WLFDQEVORAMCIM-UHFFFAOYSA-N +INCHI: +SMILES: CON(C(=O)Nc1ccc(cc1)Br)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 15 +90.03403 60649 "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True" +91.04183 2389714 "Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False" +92.04957 214805 "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +93.0575 47461 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" +110.06014 105724 "Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO" +119.0606 1438162 "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2" +120.06829 52547 +131.06062 84354 "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2" +142.94916 1281698 "Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br" +147.05553 745419 "Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True" +148.06332 717928 +169.95995 3654354 "Theoretical m/z 169.95998, Mass diff 0 (0.17 ppm), SMILES BrC1=CC=C(N)C=C1, Annotation [C6H6BrN-H]+, Rule of HR True" +170.96819 2866842 +183.97557 70285 "Theoretical m/z 183.976186, Mass diff 0 (0 ppm), Formula C7H7BrN" +226.98169 352678 "Theoretical m/z 226.981449, Mass diff 0 (1.06 ppm), SMILES O=C(NC1=CC=C(Br)C=C1)NC, Annotation [C8H9BrN2O-H]+, Rule of HR True" + +NAME: Monolinuron +SCANNUMBER: 2345 +RETENTIONTIME: 5.086284 +PRECURSORMZ: 215.0587 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H11N2O2Cl +INCHIKEY: LKJPSUCKSLORMF-UHFFFAOYSA-N +INCHI: +SMILES: CON(C(=O)Nc1ccc(cc1)Cl)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 16 +90.03403 245033 "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True" +91.04183 266487 "Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False" +92.0498 149734 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +93.0575 65470 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" +98.99973 5081895 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +100.00744 171810 +119.0606 1725493 "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2" +120.06829 76212 +126.01085 4292995 "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True" +127.01831 4179362 "Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False" +131.06062 91755 "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2" +140.02657 95768 "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN" +141.02174 52283 "Theoretical m/z 141.021951, Mass diff 0 (0 ppm), Formula C6H6ClN2" +147.05553 873918 "Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True" +148.06332 1071865 +183.03224 448058 "Theoretical m/z 183.031971, Mass diff 0 (1.47 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1)NC, Annotation [C8H9ClN2O-H]+, Rule of HR True" + +NAME: Fenoxycarb +SCANNUMBER: 6056 +RETENTIONTIME: 7.007411 +PRECURSORMZ: 302.1392 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H19NO4 +INCHIKEY: HJUFTIJOISQSKQ-UHFFFAOYSA-N +INCHI: +SMILES: CCOC(=NCCOc1ccc(cc1)Oc1ccccc1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 4 +88.03963 3398675 "Theoretical m/z 88.039302, Mass diff 0 (3.72 ppm), SMILES N=C(O)OCC, Annotation [C3H7NO2-H]+, Rule of HR True" +116.07085 7870537 "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NCC)OCC, Annotation [C5H11NO2-H]+, Rule of HR True" +256.09756 3714539 "Theoretical m/z 256.09682, Mass diff 0.001 (2.89 ppm), SMILES OC=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C15H15NO3-H]+, Rule of HR True" +302.13986 4154405 "Theoretical m/z 302.138685, Mass diff 0.001 (3.89 ppm), SMILES OC(=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1)OCC, Annotation [C17H19NO4+H]+, Rule of HR True" + +NAME: Fenuron +SCANNUMBER: 1173 +RETENTIONTIME: 2.603287 +PRECURSORMZ: 165.1026 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H12N2O +INCHIKEY: XXOYNJXVWVNOOJ-UHFFFAOYSA-N +INCHI: +SMILES: CN(C(=Nc1ccccc1)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 8 +90.94795 13666 +92.04957 465012 "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +93.0575 10288 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" +95.0478 10698 +95.04929 620773 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" +104.96333 7099 +105.04477 391134 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" +120.04464 89335 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" + +NAME: Isoprocarb +SCANNUMBER: 2001 +RETENTIONTIME: 4.552796 +PRECURSORMZ: 194.1181 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H15NO2 +INCHIKEY: QBSJMKIUCUGGNG-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(Oc1ccccc1C(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 4 +95.04929 1741248 "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" +137.09615 1255669 "Theoretical m/z 137.096098, Mass diff 0 (0.38 ppm), SMILES OC=1C=CC=CC1C(C)C, Annotation [C9H12O+H]+, Rule of HR True" +152.07103 658146 "Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True" +194.11743 393850 "Theoretical m/z 194.117552, Mass diff 0 (0.63 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)C, Annotation [C11H15NO2+H]+, Rule of HR True" + +NAME: Pyraclostrobin +SCANNUMBER: 8910 +RETENTIONTIME: 7.421628 +PRECURSORMZ: 388.107 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H18N3O4Cl +INCHIKEY: HZRSNVGNWUDEFX-UHFFFAOYSA-N +INCHI: +SMILES: COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 11 +162.0554 983545 "Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True" +163.06332 1950324 "Theoretical m/z 163.062781, Mass diff 0.001 (3.31 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-2H]+, Rule of HR False" +164.07108 4818863 "Theoretical m/z 164.070606, Mass diff 0 (2.89 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-H]+, Rule of HR True" +194.08186 23217608 "Theoretical m/z 194.081165, Mass diff 0.001 (3.58 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1C, Annotation [C10H13NO3-H]+, Rule of HR True" +296.05423 282175 +296.05969 5986147 "Theoretical m/z 296.058526, Mass diff 0.001 (3.93 ppm), SMILES ClC1=CC=C(C=C1)N2N=C(OCC=3C=CC=CC3N)C=C2, Annotation [C16H14ClN3O-3H]+, Rule of HR True" +324.05402 1024635 "Theoretical m/z 324.05343, Mass diff 0.001 (1.82 ppm), SMILES O=CNC=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C17H14ClN3O2-3H]+, Rule of HR True" +356.07611 701579 +356.08151 2958382 "Theoretical m/z 356.080194, Mass diff -0.002 (0 ppm), Formula C18H15ClN3O3" +357.08807 317478 +388.10776 6476718 "Theoretical m/z 388.105848, Mass diff 0.002 (4.93 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C19H18ClN3O4+H]+, Rule of HR True" + +NAME: Siduron_1 +SCANNUMBER: 3358 +RETENTIONTIME: 5.922128 +PRECURSORMZ: 233.1652 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H20N2O +INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N +INCHI: +SMILES: CC1CCCCC1NC(=Nc1ccccc1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 8 +92.0498 933541 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +93.0575 170423 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" +94.06544 14211722 "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True" +95.04929 2073643 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" +97.10134 599721 "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True" +105.04506 1075144 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" +120.04464 1602718 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" +137.07117 1760320 "Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True" + +NAME: Siduron_2 +SCANNUMBER: 3451 +RETENTIONTIME: 6.048454 +PRECURSORMZ: 233.1654 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H20N2O +INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N +INCHI: +SMILES: CC1CCCCC1NC(=Nc1ccccc1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 8 +92.04957 227079 "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +93.0575 48287 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" +94.06519 3308508 +95.04929 491391 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" +97.10134 147324 "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True" +105.04477 331107 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" +120.04464 414038 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" +137.07117 494688 "Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True" + +NAME: Thiobencarb +SCANNUMBER: 6489 +RETENTIONTIME: 7.094566 +PRECURSORMZ: 258.0717 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H16NOClS +INCHIKEY: QHTQREMOGMZHJV-UHFFFAOYSA-N +INCHI: +SMILES: CCN(C(=O)SCc1ccc(cc1)Cl)CC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 3 +89.03883 1114558 "Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" +98.99973 585236 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +125.01533 28327212 "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" + +NAME: Triflumuron +SCANNUMBER: 5946 +RETENTIONTIME: 6.978649 +PRECURSORMZ: 359.0412 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H10N2O3ClF3 +INCHIKEY: XAIPTRIXGHTTNT-UHFFFAOYSA-N +INCHI: +SMILES: O=C(N=C(c1ccccc1Cl)O)Nc1ccc(cc1)OC(F)(F)F +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 7 +113.01541 658622 "Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True" +129.01042 138249 "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO" +138.011 140957 "Theoretical m/z 138.010502, Mass diff 0 (3.61 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True" +138.99484 9851099 "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO" +139.00452 474854 +156.02116 3353307 "Theoretical m/z 156.02107, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=CC1C(=N)O, Annotation [C7H6ClNO+H]+, Rule of HR True" +178.04784 200379 "Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True" + +NAME: Propham +SCANNUMBER: 3629 +RETENTIONTIME: 6.134321 +PRECURSORMZ: 180.1022 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H13NO2 +INCHIKEY: VXPLXMJHHKHSOA-UHFFFAOYSA-N +INCHI: +SMILES: CC(OC(=Nc1ccccc1)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 13 +91.05442 8291 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +93.0575 2806 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" +95.04929 8647 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" +96.04461 67785 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO" +97.02845 206258 +105.0335 4841 +105.04477 6538 +106.02882 185730 "Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO" +109.02843 2611 "Theoretical m/z 109.028954, Mass diff 0 (0 ppm), Formula C6H5O2" +117.0574 2236 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N" +124.03935 187312 "Theoretical m/z 124.039853, Mass diff 0 (0 ppm), Formula C6H6NO2" +134.0237 14609 "Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2" +152.0343 3135 + +NAME: Propoxur +SCANNUMBER: 1562 +RETENTIONTIME: 3.894733 +PRECURSORMZ: 210.1129 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H15NO3 +INCHIKEY: ISRUGXGCCGIOQO-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(Oc1ccccc1OC(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 6 +93.03366 11976 "Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True" +111.04436 1112660 "Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True" +153.09126 254920 "Theoretical m/z 153.091001, Mass diff 0 (1.69 ppm), SMILES OC=1C=CC=CC1OC(C)C, Annotation [C9H12O2+H]+, Rule of HR True" +168.06589 785437 "Theoretical m/z 168.065519, Mass diff 0 (2.21 ppm), SMILES OC(=NC)OC=1C=CC=CC1O, Annotation [C8H9NO3+H]+, Rule of HR True" +199.97662 26875 +210.11256 38244 "Theoretical m/z 210.112471, Mass diff 0 (0.43 ppm), SMILES OC(=NC)OC=1C=CC=CC1OC(C)C, Annotation [C11H15NO3+H]+, Rule of HR True" + +NAME: Neburon +SCANNUMBER: 4942 +RETENTIONTIME: 6.834164 +PRECURSORMZ: 275.0721 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H16N2OCl2 +INCHIKEY: CCGPUGMWYLICGL-UHFFFAOYSA-N +INCHI: +SMILES: CCCCN(C(=Nc1ccc(c(c1)Cl)Cl)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 12 +88.11217 614563 +114.09161 31817 "Theoretical m/z 114.091889, Mass diff 0 (0 ppm), Formula C6H12NO" +123.99487 30163 "Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True" +125.00258 66386 "Theoretical m/z 125.002676, Mass diff 0 (0.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False" +127.01831 315476 "Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False" +132.96072 198326 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" +152.99777 149347 +159.97182 1502459 "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True" +161.98734 127589 "Theoretical m/z 161.987181, Mass diff 0 (0.98 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N+H]+, Rule of HR True" +172.9666 45053 "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2" +173.50816 20256 +187.96652 106090 "Theoretical m/z 187.966449, Mass diff 0 (0.38 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True" + +NAME: Pirimicarb +SCANNUMBER: 1410 +RETENTIONTIME: 2.886323 +PRECURSORMZ: 239.1508 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H18N4O2 +INCHIKEY: YFGYUFNIOHWBOB-UHFFFAOYSA-N +INCHI: +SMILES: CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 16 +85.07622 1062158 "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CNC)CC, Annotation [C4H10N2-H]+, Rule of HR True" +94.05271 17085 +109.07641 1234692 "Theoretical m/z 109.076025, Mass diff 0 (3.53 ppm), SMILES N=1C=NC(=C(C1)C)C, Annotation [C6H8N2+H]+, Rule of HR True" +123.0557 18419 "Theoretical m/z 123.055286, Mass diff 0 (3.36 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O-H]+, Rule of HR True" +124.06345 155955 +137.07117 726268 "Theoretical m/z 137.071488, Mass diff 0 (0 ppm), Formula C7H9N2O" +138.0789 659866 +139.08681 37108 "Theoretical m/z 139.087138, Mass diff 0 (0 ppm), Formula C7H11N2O" +150.10287 446134 "Theoretical m/z 150.102573, Mass diff 0 (1.98 ppm), SMILES N=1C=C(C(=NC1N(C)C)C)C, Annotation [C8H13N3-H]+, Rule of HR True" +152.08211 433568 "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC=1N=C(N=C(C1C)C)NC, Annotation [C7H11N3O-H]+, Rule of HR True" +166.09756 38582 "Theoretical m/z 166.097492, Mass diff 0 (0.41 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True" +167.10577 250650 +168.11327 14402 "Theoretical m/z 168.113142, Mass diff 0 (0.76 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O+H]+, Rule of HR True" +180.11363 53047 "Theoretical m/z 180.113687, Mass diff 0 (0 ppm), Formula C9H14N3O" +182.12914 1046026 "Theoretical m/z 182.129337, Mass diff 0 (0 ppm), Formula C9H16N3O" +195.16029 68565 "Theoretical m/z 195.160972, Mass diff 0 (0 ppm), Formula C10H19N4" + +NAME: Promecarb +SCANNUMBER: 3089 +RETENTIONTIME: 5.65392 +PRECURSORMZ: 208.1339 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H17NO2 +INCHIKEY: DTAPQAJKAFRNJB-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(Oc1cc(C)cc(c1)C(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 3 +109.0651 1911986 "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True" +151.1118 3833728 "Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=C(C=C(C1)C(C)C)C, Annotation [C10H14O+H]+, Rule of HR True" +208.13309 173991 "Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=C(C=C(C1)C(C)C)C, Annotation [C12H17NO2+H]+, Rule of HR True" + +NAME: Ametryn +SCANNUMBER: 2984 +RETENTIONTIME: 4.38309 +PRECURSORMZ: 228.1282 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H17N5S +INCHIKEY: RQVYBGPQFYCBGX-UHFFFAOYSA-N +INCHI: +SMILES: CCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 15 +85.05116 494786 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" +91.03273 2410460 "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True" +96.05421 57071 +96.05572 4102907 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(=C)C(=NCC)N, Annotation [C4H9N3-3H]+, Rule of HR True" +102.03746 125646 "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS" +110.04619 527391 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" +113.08218 433234 "Theoretical m/z 113.082172, Mass diff 0 (0.07 ppm), SMILES N(=CN)C(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True" +116.0279 3479269 "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True" +138.07761 1659836 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True" +140.09331 43027 "Theoretical m/z 140.093077, Mass diff 0 (1.67 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5+H]+, Rule of HR True" +144.05919 1428619 "Theoretical m/z 144.058994, Mass diff 0 (1.36 ppm), SMILES N(=CSC)C(=NCC)N, Annotation [C5H11N3S-H]+, Rule of HR True" +158.04967 1355067 "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True" +184.06534 61690 "Theoretical m/z 184.065143, Mass diff 0 (1.07 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S-H]+, Rule of HR True" +186.08095 4152044 "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True" +228.12772 94575 "Theoretical m/z 228.127745, Mass diff 0 (0.11 ppm), SMILES N=1C(=NCC)NC(=NC(C)C)NC1SC, Annotation [C9H17N5S+H]+, Rule of HR True" + +NAME: Azoxystrobin +SCANNUMBER: 7002 +RETENTIONTIME: 6.9269 +PRECURSORMZ: 404.1249 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H17N3O5 +INCHIKEY: WFDXOXNFNRHQEC-UHFFFAOYSA-N +INCHI: +SMILES: COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 46 +120.04499 298934 "Theoretical m/z 120.044393, Mass diff 0.001 (4.97 ppm), SMILES N#CC=1C=CC=CC1O, Annotation [C7H5NO+H]+, Rule of HR True" +129.04543 475852 "Theoretical m/z 129.045273, Mass diff -0.001 (0 ppm), Formula C8H5N2" +130.0406 263606 "Theoretical m/z 130.040522, Mass diff -0.001 (0 ppm), Formula C7H4N3" +133.05293 386291 "Theoretical m/z 133.052764, Mass diff -0.001 (0 ppm), Formula C8H7NO" +134.06076 1413032 "Theoretical m/z 134.060589, Mass diff -0.001 (0 ppm), Formula C8H8NO" +141.04556 164042 "Theoretical m/z 141.045273, Mass diff -0.001 (0 ppm), Formula C9H5N2" +143.06114 793237 "Theoretical m/z 143.060923, Mass diff -0.001 (0 ppm), Formula C9H7N2" +145.02927 438571 "Theoretical m/z 145.028954, Mass diff -0.001 (0 ppm), Formula C9H5O2" +145.0527 469026 "Theoretical m/z 145.052216, Mass diff 0 (3.33 ppm), SMILES N#CC=1C=CC=CC1OC=C, Annotation [C9H7NO]+, Rule of HR False" +155.06116 174099 "Theoretical m/z 155.060923, Mass diff -0.001 (0 ppm), Formula C10H7N2" +156.04523 1265874 "Theoretical m/z 156.044939, Mass diff -0.001 (0 ppm), Formula C10H6NO" +169.04019 657911 "Theoretical m/z 169.039636, Mass diff 0.001 (3.28 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-3H]+, Rule of HR True" +170.04799 171763 +171.03239 360415 +171.05582 571918 "Theoretical m/z 171.055286, Mass diff 0.001 (3.12 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-H]+, Rule of HR True" +172.03992 1796369 "Theoretical m/z 172.039306, Mass diff 0.001 (3.57 ppm), SMILES N=COC=1C=CC=CC1C=COC, Annotation [C10H11NO2-5H]+, Rule of HR True" +173.04782 282353 +177.05542 349400 "Theoretical m/z 177.054615, Mass diff 0.001 (4.55 ppm), SMILES O=C(O)C(=COC)C=1C=CC=CC1, Annotation [C10H10O3-H]+, Rule of HR True" +182.04868 292236 +182.0724 305597 "Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O" +183.05617 4029271 "Theoretical m/z 183.055292, Mass diff 0.001 (4.8 ppm), SMILES N=1C=NC(OC=2C=CC=CC2C)=CC1, Annotation [C11H10N2O-3H]+, Rule of HR True" +199.05089 723420 "Theoretical m/z 199.050201, Mass diff 0.001 (3.46 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-5H]+, Rule of HR True" +200.03506 1025293 "Theoretical m/z 200.034225, Mass diff 0.001 (4.18 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC=N, Annotation [C11H11NO3-5H]+, Rule of HR True" +201.04263 1807636 +201.06636 510108 "Theoretical m/z 201.065851, Mass diff 0.001 (2.53 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-3H]+, Rule of HR True" +210.04311 1974682 +210.0668 342264 "Theoretical m/z 210.066737, Mass diff -0.001 (0 ppm), Formula C12H8N3O" +211.05078 355209 "Theoretical m/z 211.050752, Mass diff -0.001 (0 ppm), Formula C12H7N2O2" +216.06657 1168439 "Theoretical m/z 216.065515, Mass diff 0.001 (4.88 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC(=N)C, Annotation [C12H13NO3-3H]+, Rule of HR True" +246.07988 182890 +272.0834 1282380 "Theoretical m/z 272.082387, Mass diff -0.002 (0 ppm), Formula C17H10N3O" +273.06769 795436 "Theoretical m/z 273.066403, Mass diff -0.002 (0 ppm), Formula C17H9N2O2" +273.0907 1168355 "Theoretical m/z 273.091555, Mass diff 0 (0 ppm), Formula C19H13O2" +274.07443 221912 +275.08304 260482 "Theoretical m/z 275.082053, Mass diff -0.002 (0 ppm), Formula C17H11N2O2" +287.08322 453884 "Theoretical m/z 287.082053, Mass diff -0.002 (0 ppm), Formula C18H11N2O2" +288.06744 172169 "Theoretical m/z 288.066068, Mass diff -0.002 (0 ppm), Formula C18H10NO3" +300.07855 1244681 "Theoretical m/z 300.077302, Mass diff -0.002 (0 ppm), Formula C18H10N3O2" +301.08551 3241347 "Theoretical m/z 301.08457, Mass diff 0.001 (3.12 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C)=C2, Annotation [C18H13N3O2-2H]+, Rule of HR False" +312.07855 219216 "Theoretical m/z 312.077302, Mass diff -0.002 (0 ppm), Formula C19H10N3O2" +315.10245 205186 "Theoretical m/z 315.102119, Mass diff -0.001 (0 ppm), Formula C21H15O3" +316.10916 292099 "Theoretical m/z 316.108045, Mass diff 0.001 (3.53 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=C)=C2, Annotation [C19H13N3O2+H]+, Rule of HR True" +328.07382 3766201 "Theoretical m/z 328.072216, Mass diff -0.002 (0 ppm), Formula C19H10N3O3" +329.08087 15964814 "Theoretical m/z 329.079504, Mass diff 0.001 (4.15 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=CO)=C2, Annotation [C19H13N3O3-2H]+, Rule of HR False" +344.10461 2718360 "Theoretical m/z 344.102955, Mass diff 0.002 (4.81 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=COC)=C2, Annotation [C20H15N3O3-H]+, Rule of HR True" +372.10004 167044 "Theoretical m/z 372.098431, Mass diff -0.002 (0 ppm), Formula C21H14N3O4" + +NAME: Benalaxyl +SCANNUMBER: 7850 +RETENTIONTIME: 7.079875 +PRECURSORMZ: 326.1756 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C20H23NO3 +INCHIKEY: CJPQIRJHIZUAQP-INIZCTEOSA-N +INCHI: +SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 8 +91.05441 11560916 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +105.0702 367839 "Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True" +106.06546 647312 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" +120.081 385637 "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True" +121.08883 11501126 "Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False" +122.09673 517871 "Theoretical m/z 122.096426, Mass diff 0 (2.49 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N+H]+, Rule of HR True" +133.08878 546024 "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N" +148.11217 23207426 "Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True" + +NAME: Boscalid +SCANNUMBER: 6328 +RETENTIONTIME: 6.811709 +PRECURSORMZ: 343.0408 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H12N2OCl2 +INCHIKEY: WYEMLYFITZORAB-UHFFFAOYSA-N +INCHI: +SMILES: Clc1ccc(cc1)c1ccccc1N=C(c1cccnc1Cl)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 27 +96.04461 588528 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO" +111.99506 131288 "Theoretical m/z 111.994854, Mass diff 0 (1.84 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN-H]+, Rule of HR True" +112.03961 562594 +114.01087 183518 "Theoretical m/z 114.010504, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN+H]+, Rule of HR True" +130.00558 256565 "Theoretical m/z 130.005966, Mass diff 0 (0 ppm), Formula C5H5ClNO" +139.99011 1220289 "Theoretical m/z 139.990316, Mass diff 0 (0 ppm), Formula C6H3ClNO" +152.06248 66998 +216.08105 60699 "Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N" +227.07349 93814 +228.08148 96430 "Theoretical m/z 228.081324, Mass diff -0.001 (0 ppm), Formula C17H10N" +229.08876 93365 +230.03716 77307 "Theoretical m/z 230.036716, Mass diff 0 (1.93 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CO, Annotation [C13H10ClNO-H]+, Rule of HR True" +238.04195 58994 "Theoretical m/z 238.042352, Mass diff 0 (0 ppm), Formula C15H9ClN" +242.08464 181011 +243.09259 680474 "Theoretical m/z 243.092223, Mass diff -0.001 (0 ppm), Formula C17H11N2" +244.09969 317520 +253.07672 424600 "Theoretical m/z 253.076018, Mass diff 0.001 (2.77 ppm), SMILES N=1C=CC=C(C1)C=NC=2C=CC=CC2C=3C=CC=CC3, Annotation [C18H14N2-5H]+, Rule of HR True" +254.08458 657164 +264.05807 118437 "Theoretical m/z 264.058002, Mass diff -0.001 (0 ppm), Formula C17H11ClN" +270.07944 187992 +271.08762 5868577 "Theoretical m/z 271.086603, Mass diff 0.001 (3.75 ppm), SMILES OC(=NC=1C=CC=CC1C=2C=CC=CC2)C=3C=NC=CC3, Annotation [C18H14N2O-3H]+, Rule of HR True" +272.09424 5476461 +279.0686 68522 "Theoretical m/z 279.068901, Mass diff 0 (0 ppm), Formula C17H12ClN2" +289.05276 1245064 "Theoretical m/z 289.052698, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CC=3C=NC=CC3, Annotation [C18H13ClN2-3H]+, Rule of HR True" +305.04871 107573 "Theoretical m/z 305.048166, Mass diff -0.001 (0 ppm), Formula C18H10ClN2O" +306.05643 72921 +307.06335 2958245 "Theoretical m/z 307.063282, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=C(O)C=3C=NC=CC3, Annotation [C18H13ClN2O-H]+, Rule of HR True" + +NAME: Carbetamide +SCANNUMBER: 2756 +RETENTIONTIME: 3.923062 +PRECURSORMZ: 237.1238 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H16N2O3 +INCHIKEY: AMRQXHFXNZFDCH-VIFPVBQESA-N +INCHI: +SMILES: CCN=C(C(OC(=Nc1ccccc1)O)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 12 +85.07622 86855 "Theoretical m/z 85.076573, Mass diff 0 (0 ppm), Formula C4H9N2" +100.07591 86451 "Theoretical m/z 100.075687, Mass diff 0 (2.23 ppm), SMILES OC(=NCC)CC, Annotation [C5H11NO-H]+, Rule of HR True" +118.08654 1614784 "Theoretical m/z 118.086256, Mass diff 0 (2.41 ppm), SMILES OC(=NCC)C(O)C, Annotation [C5H11NO2+H]+, Rule of HR True" +120.04464 757563 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" +126.01047 99599 +138.05496 54640 "Theoretical m/z 138.05496, Mass diff 0 (0 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2+H]+, Rule of HR True" +144.06567 88684 "Theoretical m/z 144.066068, Mass diff 0 (0 ppm), Formula C6H10NO3" +164.0705 45687 "Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES OC(=NC=1C=CC=CC1)OCC, Annotation [C9H11NO2-H]+, Rule of HR True" +192.0659 2143350 "Theoretical m/z 192.066068, Mass diff 0 (0 ppm), Formula C10H10NO3" +237.07993 102575 +237.09068 314588 +237.12401 187935 "Theoretical m/z 237.123365, Mass diff 0.001 (2.72 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C(O)=NCC)C, Annotation [C12H16N2O3+H]+, Rule of HR True" + +NAME: Carfentrazone ethyl +SCANNUMBER: 6914 +RETENTIONTIME: 6.898515 +PRECURSORMZ: 412.045 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H14N3O3Cl2F3 +INCHIKEY: MLKCGVHIFJBRCD-JTQLQIEISA-N +INCHI: +SMILES: CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 75 +87.03558 102938 "Theoretical m/z 87.035302, Mass diff 0 (3.19 ppm), SMILES FCNC(=N)C, Annotation [C3H7FN2-3H]+, Rule of HR True" +92.03108 108928 "Theoretical m/z 92.030633, Mass diff 0 (4.85 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True" +140.99028 93612 "Theoretical m/z 140.990182, Mass diff 0 (0.69 ppm), SMILES FC1=CC=C(C(Cl)=C1)C, Annotation [C7H6ClF-3H]+, Rule of HR True" +168.00159 290200 "Theoretical m/z 168.002086, Mass diff 0 (0 ppm), Formula C3HF3N3O2" +168.98535 256214 "Theoretical m/z 168.986102, Mass diff 0 (0 ppm), Formula C3F3N2O3" +169.00954 280404 "Theoretical m/z 169.010111, Mass diff 0 (0 ppm), Formula C8H3F2O2" +169.99326 139258 "Theoretical m/z 169.993958, Mass diff 0 (0 ppm), Formula C5H7Cl2FN" +176.0387 59605 "Theoretical m/z 176.039078, Mass diff 0 (0 ppm), Formula C6H8ClFN3" +176.96758 2472383 "Theoretical m/z 176.967865, Mass diff 0 (0 ppm), Formula C2HClF3N2O2" +183.0123 267100 "Theoretical m/z 183.011987, Mass diff 0 (1.71 ppm), SMILES FC1=CC(Cl)=CC=C1NN=CC, Annotation [C8H8ClFN2-3H]+, Rule of HR True" +183.99632 81664 "Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-3H]+, Rule of HR True" +186.01216 91455 "Theoretical m/z 186.011646, Mass diff 0.001 (2.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-H]+, Rule of HR True" +194.98845 136592 "Theoretical m/z 194.989207, Mass diff 0 (0 ppm), Formula C6H6Cl2FN2" +195.99637 326492 "Theoretical m/z 195.997001, Mass diff 0 (0 ppm), Formula C4HF3N3O3" +197.00471 52605 "Theoretical m/z 197.005025, Mass diff 0 (0 ppm), Formula C9H3F2O3" +201.9623 154634 "Theoretical m/z 201.962112, Mass diff 0 (0.93 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-5H]+, Rule of HR True" +203.97847 447264 "Theoretical m/z 203.977762, Mass diff 0.001 (3.47 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-3H]+, Rule of HR True" +204.96245 1832179 "Theoretical m/z 204.962779, Mass diff 0 (0 ppm), Formula C3HClF3N2O3" +206.02895 92544 "Theoretical m/z 206.029656, Mass diff 0 (0 ppm), Formula C7H7ClF2N3" +207.03662 171674 "Theoretical m/z 207.036994, Mass diff 0 (0 ppm), Formula C10H5F2N2O" +209.02803 384802 "Theoretical m/z 209.028179, Mass diff 0 (0 ppm), Formula C10H7ClFN2" +209.99982 113563 "Theoretical m/z 209.999066, Mass diff 0.001 (3.59 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-4H]+, Rule of HR False" +211.00719 472507 "Theoretical m/z 211.006891, Mass diff 0 (1.42 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-3H]+, Rule of HR True" +212.01517 66934 "Theoretical m/z 212.014716, Mass diff 0 (2.14 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-2H]+, Rule of HR False" +213.00288 312895 "Theoretical m/z 213.003107, Mass diff 0 (0 ppm), Formula C9H4ClF2N2" +214.01096 51013 "Theoretical m/z 214.011588, Mass diff 0 (0 ppm), Formula C9H3F3NO2" +215.02534 55407 "Theoretical m/z 215.025681, Mass diff 0 (0 ppm), Formula C11H4FN2O2" +220.9915 95557 "Theoretical m/z 220.991794, Mass diff 0 (0 ppm), Formula C10H3ClFN2O" +221.97609 58129 "Theoretical m/z 221.976952, Mass diff 0 (0 ppm), Formula C7H3ClF2NO3" +222.00006 181469 "Theoretical m/z 221.999071, Mass diff 0.001 (4.45 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-6H]+, Rule of HR False" +223.00748 74723 "Theoretical m/z 223.006896, Mass diff 0.001 (2.62 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-5H]+, Rule of HR True" +223.9912 1241221 "Theoretical m/z 223.991459, Mass diff 0 (0 ppm), Formula C10H4ClFNO2" +226.03568 99992 "Theoretical m/z 226.035885, Mass diff 0 (0 ppm), Formula C7H8ClF3N3" +227.98999 56867 "Theoretical m/z 227.990684, Mass diff 0 (0 ppm), Formula C6H6Cl2F2N3" +228.9734 154659 "Theoretical m/z 228.973557, Mass diff 0 (0 ppm), Formula C9H4Cl2FN2" +228.99759 849754 "Theoretical m/z 228.998022, Mass diff 0 (0 ppm), Formula C9H4ClF2N2O" +229.9576 291454 "Theoretical m/z 229.95703, Mass diff 0.001 (2.48 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-5H]+, Rule of HR True" +230.96507 364210 "Theoretical m/z 230.964855, Mass diff 0 (0.93 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-4H]+, Rule of HR False" +231.97353 309882 "Theoretical m/z 231.97268, Mass diff 0.001 (3.66 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-3H]+, Rule of HR True" +232.98094 634253 "Theoretical m/z 232.980505, Mass diff 0 (1.87 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-2H]+, Rule of HR False" +233.00957 190835 "Theoretical m/z 233.009336, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2" +233.99303 64478 "Theoretical m/z 233.993351, Mass diff 0 (0 ppm), Formula C9H4ClF3NO" +236.01566 50291 "Theoretical m/z 236.015924, Mass diff 0 (0 ppm), Formula C11H4F2NO3" +239.00291 79639 "Theoretical m/z 239.003501, Mass diff 0 (0 ppm), Formula C7H6ClF2N2O3" +240.99757 4112806 "Theoretical m/z 240.998022, Mass diff 0 (0 ppm), Formula C10H4ClF2N2O" +242.00581 1279056 "Theoretical m/z 242.006334, Mass diff 0 (0 ppm), Formula C7H8Cl2F2N3" +246.98367 100821 "Theoretical m/z 246.983575, Mass diff 0 (0.38 ppm), SMILES O=CN(N)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H9Cl2FN2O-3H]+, Rule of HR True" +248.98016 83634 "Theoretical m/z 248.980928, Mass diff 0 (0 ppm), Formula C6H6Cl2F3N2O" +248.9865 48588 "Theoretical m/z 248.986708, Mass diff 0 (0 ppm), Formula C11H3ClFN2O2" +249.9944 112801 "Theoretical m/z 249.99502, Mass diff 0 (0 ppm), Formula C8H7Cl2FN3O" +251.02658 84213 "Theoretical m/z 251.026823, Mass diff 0 (0 ppm), Formula C11H5F2N2O3" +252.03403 720952 "Theoretical m/z 252.03468, Mass diff 0 (0 ppm), Formula C13H12Cl2N" +256.96869 464576 "Theoretical m/z 256.969614, Mass diff 0 (0 ppm), Formula C7H5Cl2F2N2O2" +257.95212 120792 "Theoretical m/z 257.951934, Mass diff 0 (0.72 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C10H8Cl2FNO2-5H]+, Rule of HR True" +258.96021 600062 "Theoretical m/z 258.959764, Mass diff 0 (1.72 ppm), SMILES O=C(OC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C10H10Cl2FNO2-6H]+, Rule of HR False" +261.00433 486923 "Theoretical m/z 261.003692, Mass diff 0.001 (2.45 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1F)N(CC)C(F)F, Annotation [C10H10ClF3N2O-5H]+, Rule of HR True" +268.00449 56951 "Theoretical m/z 268.005585, Mass diff 0.001 (0 ppm), Formula C8H9Cl2FN3O2" +268.99277 70677 "Theoretical m/z 268.993623, Mass diff 0 (0 ppm), Formula C13H8Cl2FO" +270.00082 107703 "Theoretical m/z 270.001249, Mass diff 0 (0 ppm), Formula C8H8Cl2F2N3O" +270.98462 439596 "Theoretical m/z 270.983581, Mass diff 0.001 (3.84 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C11H11Cl2FN2O-5H]+, Rule of HR True" +274.97897 367619 "Theoretical m/z 274.978484, Mass diff 0 (1.77 ppm), SMILES O=C(OC)C(Cl)CC1=CC(NN)=C(F)C=C1Cl, Annotation [C10H11Cl2FN2O2-5H]+, Rule of HR True" +276.97476 4577284 "Theoretical m/z 276.975842, Mass diff 0.001 (0 ppm), Formula C7H6Cl2F3N2O2" +280.02945 127558 "Theoretical m/z 280.030195, Mass diff 0.001 (2.66 ppm), SMILES O=C(OCC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C11H12Cl2FNO2+H]+, Rule of HR True" +282.0246 396042 "Theoretical m/z 282.025258, Mass diff 0 (0 ppm), Formula C14H11Cl2FN" +284.96323 117220 "Theoretical m/z 284.963386, Mass diff 0 (0 ppm), Formula C11H4Cl2FN2O2" +288.01102 1894072 "Theoretical m/z 288.01012, Mass diff 0.001 (3.12 ppm), SMILES O=C1NC(=NN1C=2C=C(C(Cl)=CC2F)CCCl)C, Annotation [C11H10Cl2FN3O-H]+, Rule of HR True" +290.03122 319337 "Theoretical m/z 290.030262, Mass diff 0.001 (3.3 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)C, Annotation [C11H9ClF3N3O-H]+, Rule of HR True" +298.97946 85527 "Theoretical m/z 298.978484, Mass diff 0.001 (3.26 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C12H11Cl2FN2O2-5H]+, Rule of HR True" +302.03137 2921622 "Theoretical m/z 302.030237, Mass diff 0.001 (3.75 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-3H]+, Rule of HR True" +303.0383 181158 "Theoretical m/z 303.038062, Mass diff 0 (0.79 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-2H]+, Rule of HR False" +316.00662 372285 "Theoretical m/z 316.006728, Mass diff 0 (0 ppm), Formula C9H10Cl2F2N3O3" +318.00153 484008 "Theoretical m/z 318.000696, Mass diff 0.001 (2.62 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(=C2)CCCl, Annotation [C12H11Cl2F2N3O-3H]+, Rule of HR True" +320.04153 58056 "Theoretical m/z 320.042051, Mass diff 0 (0 ppm), Formula C14H14Cl2F2NO" +338.00775 410316 "Theoretical m/z 338.006916, Mass diff 0.001 (2.47 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CCCl, Annotation [C12H10Cl2F3N3O-H]+, Rule of HR True" +345.99677 2618042 "Theoretical m/z 345.99563, Mass diff 0.001 (3.3 ppm), SMILES O=CC(Cl)CC1=CC(=CC=C1Cl)N2N=C(N(C2=O)C(F)F)C, Annotation [C13H11Cl2F2N3O2-3H]+, Rule of HR True" + +NAME: Chlorantraniliprole +SCANNUMBER: 5260 +RETENTIONTIME: 6.589343 +PRECURSORMZ: 481.9785 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H14N5O2BrCl2 +INCHIKEY: PSOVNZZNOMJUBI-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(c1cc(C)cc(c1N=C(c1cc(nn1c1ncccc1Cl)Br)O)Cl)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 4 +283.92297 5735542 "Theoretical m/z 283.922088, Mass diff 0.001 (3.11 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(=N)O, Annotation [C9H9BrClN3O-5H]+, Rule of HR True" +450.93774 4907420 "Theoretical m/z 450.935882, Mass diff 0.002 (4.12 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(O)=NC2=C(Cl)C=C(C=C2C(=N)O)C, Annotation [C17H15BrCl2N4O2-5H]+, Rule of HR True" +463.96796 71876 "Theoretical m/z 463.967487, Mass diff 0 (1.02 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=CC2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O-H]+, Rule of HR True" +481.97949 1501231 "Theoretical m/z 481.978071, Mass diff 0.001 (2.94 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=C(O)C2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O2+H]+, Rule of HR True" + +NAME: Clofentezine +SCANNUMBER: 9818 +RETENTIONTIME: 7.397017 +PRECURSORMZ: 303.0207 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H8N4Cl2 +INCHIKEY: UXADOQPNKNTIHB-UHFFFAOYSA-N +INCHI: +SMILES: Clc1ccccc1c1nnc(nn1)c1ccccc1Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 5 +92.0498 44376 "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N" +102.03414 382179 "Theoretical m/z 102.033822, Mass diff 0 (3.11 ppm), SMILES N=CC=1C=CC=CC1, Annotation [C7H7N-3H]+, Rule of HR True" +120.04463 495630 +130.04021 2783936 "Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES N=NC(=N)C=1C=CC=CC1, Annotation [C7H7N3-3H]+, Rule of HR True" +138.01057 2494447 "Theoretical m/z 138.010502, Mass diff 0 (0.5 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True" + +NAME: Cyprodinil +SCANNUMBER: 5584 +RETENTIONTIME: 6.669806 +PRECURSORMZ: 226.1346 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H15N3 +INCHIKEY: HAORKNGNJCEJBX-UHFFFAOYSA-N +INCHI: +SMILES: Cc1nc(Nc2ccccc2)nc(c1)C1CC1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 68 +89.03882 250501 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05441 2917894 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.0498 1832571 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +92.06236 327913 "Theoretical m/z 92.062054, Mass diff 0 (3.33 ppm), SMILES C(=CC1CC1)CC, Annotation [C7H12-4H]+, Rule of HR False" +93.0575 7935048 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" +94.06544 551055 "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True" +95.04928 1106686 +104.04984 578815 "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-3H]+, Rule of HR True" +105.04505 751939 "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True" +106.06546 3348979 "Theoretical m/z 106.065126, Mass diff 0 (3.15 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-3H]+, Rule of HR True" +107.07314 366893 "Theoretical m/z 107.072951, Mass diff 0 (1.77 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-2H]+, Rule of HR False" +108.06842 996581 +108.08108 5293585 "Theoretical m/z 108.080776, Mass diff 0 (2.81 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-H]+, Rule of HR True" +109.0761 435067 "Theoretical m/z 109.076025, Mass diff 0 (0.69 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2+H]+, Rule of HR True" +110.06014 373109 +115.0543 340655 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.0497 1136768 "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N" +117.0574 936588 "Theoretical m/z 117.057299, Mass diff 0 (0.87 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-6H]+, Rule of HR False" +118.05279 3491518 "Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-2H]+, Rule of HR False" +118.06519 1243941 "Theoretical m/z 118.065124, Mass diff 0 (0.56 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-5H]+, Rule of HR True" +119.06059 3591314 "Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-H]+, Rule of HR True" +123.09197 364628 "Theoretical m/z 123.091673, Mass diff 0 (2.41 ppm), SMILES N=1C=NC(=CC1C)CC, Annotation [C7H10N2+H]+, Rule of HR True" +124.07606 563904 +130.06528 192669 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" +131.06062 1377516 "Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True" +132.06825 1932161 +133.07642 3211678 "Theoretical m/z 133.076023, Mass diff 0 (2.99 ppm), SMILES N=1C=NC(=CC1C)C2CC2, Annotation [C8H10N2-H]+, Rule of HR True" +134.06033 753709 +142.06525 584454 "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N" +143.06068 1778669 "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True" +143.07307 279220 "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N" +144.05594 191195 "Theoretical m/z 144.055627, Mass diff 0 (2.17 ppm), SMILES N=C(N=C)NC=1C=CC=CC1, Annotation [C8H9N3-3H]+, Rule of HR True" +144.08099 2104332 "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N" +145.07616 882365 "Theoretical m/z 145.076023, Mass diff 0 (0.95 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-H]+, Rule of HR True" +149.07127 251299 +156.06825 169085 "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False" +157.0762 329957 "Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True" +158.0838 181590 "Theoretical m/z 158.083843, Mass diff 0 (0.27 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-4H]+, Rule of HR False" +159.09198 963940 "Theoretical m/z 159.091668, Mass diff 0 (1.96 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-3H]+, Rule of HR True" +165.06998 303199 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +167.06058 287846 "Theoretical m/z 167.060368, Mass diff 0 (1.27 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)CC, Annotation [C11H14N2-7H]+, Rule of HR True" +167.07332 1087973 +168.06824 523675 "Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False" +168.08109 896186 "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N" +169.07619 575896 "Theoretical m/z 169.076018, Mass diff 0 (1.01 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-5H]+, Rule of HR True" +170.0843 204211 +171.09184 238779 "Theoretical m/z 171.091668, Mass diff 0 (1 ppm), SMILES N(=CNC=1C=CC=CC1)CC2CC2, Annotation [C11H14N2-3H]+, Rule of HR True" +181.07629 410526 "Theoretical m/z 181.076024, Mass diff 0 (1.47 ppm), SMILES N(=CNC=1C=CC=CC1)C(=CCC)C, Annotation [C12H16N2-7H]+, Rule of HR True" +182.08427 540213 "Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-4H]+, Rule of HR False" +182.09682 243307 "Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N" +183.07944 619682 +183.09206 583441 "Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-3H]+, Rule of HR True" +184.08746 1461784 "Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True" +185.10789 904319 "Theoretical m/z 185.107319, Mass diff 0.001 (3.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-H]+, Rule of HR True" +191.07323 180652 +193.07642 1237200 "Theoretical m/z 193.076573, Mass diff 0 (0 ppm), Formula C13H9N2" +194.08405 2240403 +196.08698 270421 "Theoretical m/z 196.086923, Mass diff 0 (0.29 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-3H]+, Rule of HR True" +197.09528 430359 +198.10313 664506 "Theoretical m/z 198.102573, Mass diff 0.001 (2.81 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-H]+, Rule of HR True" +199.11044 212040 +207.0918 1191559 "Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2" +208.10004 666594 +209.10754 1644491 "Theoretical m/z 209.107873, Mass diff 0 (0 ppm), Formula C14H13N2" +210.10275 4134248 "Theoretical m/z 210.102573, Mass diff 0 (0.84 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C3CC3, Annotation [C13H13N3-H]+, Rule of HR True" +211.11086 699261 +224.1181 912227 "Theoretical m/z 224.118772, Mass diff 0 (0 ppm), Formula C14H14N3" +226.13422 16374867 "Theoretical m/z 226.133879, Mass diff 0 (1.51 ppm), SMILES N=1C(=NC(=CC1C)C2CC2)NC=3C=CC=CC3, Annotation [C14H15N3+H]+, Rule of HR True" + +NAME: Cyromazine_1 +SCANNUMBER: 614 +RETENTIONTIME: 0.7250975 +PRECURSORMZ: 167.1043 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C6H10N6 +INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N +INCHI: +SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 9 +85.05116 569181 "Theoretical m/z 85.050869, Mass diff 0 (3.43 ppm), SMILES N=CNC(=N)N, Annotation [C2H6N4-H]+, Rule of HR True" +108.05576 364390 "Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True" +110.0462 49797 "Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True" +125.08251 178192 "Theoretical m/z 125.082172, Mass diff 0 (2.7 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True" +127.07288 24861 "Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True" +139.07271 33973 "Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True" +150.0777 7345 "Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True" +151.07292 35146 "Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True" +167.10403 54669 "Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True" + +NAME: Cyromazine_2 +SCANNUMBER: 946 +RETENTIONTIME: 1.057777 +PRECURSORMZ: 167.1043 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C6H10N6 +INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N +INCHI: +SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 12 +85.05095 323769 +100.08693 5287 +108.05576 223896 "Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True" +110.0462 30873 "Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True" +112.06189 4105 "Theoretical m/z 112.061771, Mass diff 0 (1.06 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-H]+, Rule of HR True" +125.08213 95867 "Theoretical m/z 125.082172, Mass diff 0 (0.34 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True" +127.07288 11228 "Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True" +139.07271 22781 "Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True" +150.0777 3986 "Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True" +151.07292 16833 "Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True" +155.01868 3272 +167.10403 33800 "Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True" + +NAME: Dimoxystrobin +SCANNUMBER: 7508 +RETENTIONTIME: 7.042906 +PRECURSORMZ: 327.1716 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H22N2O3 +INCHIKEY: WXUZAHCNPWONDH-UHFFFAOYSA-N +INCHI: +SMILES: CON=C(c1ccccc1COc1cc(C)ccc1C)C(=NC)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 25 +89.03882 267042 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" +91.05465 1177860 "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +92.05786 587003 +106.06546 63219 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" +116.0497 4287725 "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N" +117.0574 207058 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N" +118.06553 62777 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" +121.06523 72575 "Theoretical m/z 121.064792, Mass diff 0 (3.62 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-H]+, Rule of HR True" +121.08883 992075 "Theoretical m/z 121.089149, Mass diff 0 (0 ppm), Formula C8H11N" +122.09238 613096 +134.06033 559976 "Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True" +135.08092 79495 "Theoretical m/z 135.080448, Mass diff 0 (3.5 ppm), SMILES O(C1=CC(=CC=C1C)C)C, Annotation [C9H12O-H]+, Rule of HR True" +148.07639 58182 "Theoretical m/z 148.075687, Mass diff 0.001 (4.75 ppm), SMILES OC(=NC)CC=1C=CC=CC1, Annotation [C9H11NO-H]+, Rule of HR True" +148.11266 1671042 "Theoretical m/z 148.112074, Mass diff 0.001 (3.96 ppm), SMILES N(=CCC=1C=CC=CC1C)C, Annotation [C10H13N+H]+, Rule of HR True" +149.10986 53924 +149.11572 1649040 +178.0778 129475 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" +180.08119 207313 "Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N" +193.10162 104706 "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13" +194.09711 110382 "Theoretical m/z 194.096974, Mass diff -0.001 (0 ppm), Formula C14H12N" +195.10469 223024 "Theoretical m/z 195.104799, Mass diff 0 (0 ppm), Formula C14H13N" +221.09647 105352 "Theoretical m/z 221.09664, Mass diff 0 (0 ppm), Formula C16H13O" +222.09152 46935 "Theoretical m/z 222.091889, Mass diff 0 (0 ppm), Formula C15H12NO" +222.10396 66419 +223.09956 719508 + +NAME: Fenazaquin +SCANNUMBER: 11226 +RETENTIONTIME: 7.977267 +PRECURSORMZ: 307.1813 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C20H22N2O +INCHIKEY: DMYHGDXADUDKCQ-UHFFFAOYSA-N +INCHI: +SMILES: CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 14 +91.05441 199112 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +103.05439 73599 "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True" +104.04984 64148 "Theoretical m/z 104.049472, Mass diff 0 (3.53 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True" +105.0702 917430 "Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True" +117.06997 181158 "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True" +119.0857 712865 "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True" +121.10135 76811 "Theoretical m/z 121.101179, Mass diff 0 (1.41 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12+H]+, Rule of HR True" +130.02905 143777 "Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES OCC=1C=CC=CC1N=C, Annotation [C8H9NO-5H]+, Rule of HR True" +131.08598 2116571 "Theoretical m/z 131.085519, Mass diff 0 (3.52 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True" +133.10155 485868 "Theoretical m/z 133.101169, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-H]+, Rule of HR True" +145.10149 85536 "Theoretical m/z 145.101175, Mass diff 0 (2.17 ppm), SMILES C=1C=C(C=CC1CC)C(C)C, Annotation [C11H16-3H]+, Rule of HR True" +146.10915 4833104 "Theoretical m/z 146.109, Mass diff 0 (1.03 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-2H]+, Rule of HR False" +147.05551 4215618 "Theoretical m/z 147.055296, Mass diff 0 (1.46 ppm), SMILES OC1=NC=NC=2C=CC=CC12, Annotation [C8H6N2O+H]+, Rule of HR True" +161.13255 3701806 "Theoretical m/z 161.13248, Mass diff 0 (0.43 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True" + +NAME: Fenhexamid +SCANNUMBER: 5614 +RETENTIONTIME: 6.679342 +PRECURSORMZ: 302.0717 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H17NO2Cl2 +INCHIKEY: VDLGAVXLJYLFDH-UHFFFAOYSA-N +INCHI: +SMILES: OC(=Nc1ccc(c(c1Cl)Cl)O)C1(C)CCCCC1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 6 +95.01299 111399 "Theoretical m/z 95.013304, Mass diff 0 (0 ppm), Formula C5H3O2" +97.10134 4001007 "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True" +142.00574 470488 "Theoretical m/z 142.00542, Mass diff 0 (2.25 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO-H]+, Rule of HR True" +143.0134 1124724 "Theoretical m/z 143.013245, Mass diff 0 (1.08 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO]+, Rule of HR False" +177.98218 162637 "Theoretical m/z 177.982099, Mass diff 0 (0.45 ppm), SMILES ClC1=C(Cl)C(N)=CC=C1O, Annotation [C6H5Cl2NO+H]+, Rule of HR True" +302.0708 49250 "Theoretical m/z 302.070906, Mass diff 0 (0.35 ppm), SMILES ClC1=C(Cl)C(N=C(O)C2(C)CCCCC2)=CC=C1O, Annotation [C14H17Cl2NO2+H]+, Rule of HR True" + +NAME: Fenpyroximate +SCANNUMBER: 10879 +RETENTIONTIME: 7.825895 +PRECURSORMZ: 422.2081 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C24H27N3O4 +INCHIKEY: YYJNOYZRYGDPNH-UHFFFAOYSA-N +INCHI: +SMILES: Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 90 +91.04206 117996 "Theoretical m/z 91.042199, Mass diff 0 (0 ppm), Formula C6H5N" +91.05465 106024 "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +92.0498 87696 "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N" +93.05774 260654 "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N" +94.04169 108699 "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False" +95.04953 62385 "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" +95.06073 350683 "Theoretical m/z 95.060375, Mass diff 0 (3.74 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2-H]+, Rule of HR True" +96.06861 923552 "Theoretical m/z 96.0682, Mass diff 0 (4.27 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2]+, Rule of HR False" +104.04984 232471 "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N" +106.06546 218843 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" +107.02439 77423 "Theoretical m/z 107.024538, Mass diff 0 (0 ppm), Formula C5H3N2O" +107.04966 430579 "Theoretical m/z 107.049139, Mass diff 0.001 (4.87 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O+H]+, Rule of HR True" +109.04004 148437 "Theoretical m/z 109.039636, Mass diff 0 (3.71 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-3H]+, Rule of HR True" +110.0716 266167 "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CCC(=NNC)C, Annotation [C5H11N3-3H]+, Rule of HR True" +111.05566 267693 "Theoretical m/z 111.055286, Mass diff 0 (3.37 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-H]+, Rule of HR True" +112.06348 143921 +113.07121 165810 "Theoretical m/z 113.070936, Mass diff 0 (2.42 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O+H]+, Rule of HR True" +117.05774 475621 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N" +118.06553 207059 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" +121.0638 98676 +121.07632 211577 "Theoretical m/z 121.076573, Mass diff 0 (0 ppm), Formula C7H9N2" +122.07175 1015735 "Theoretical m/z 122.07127, Mass diff 0 (3.94 ppm), SMILES N=CC1=CN(N=C1C)C, Annotation [C6H9N3-H]+, Rule of HR True" +123.05569 588803 "Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=C(C(=NN1C)C)C, Annotation [C6H10N2O-3H]+, Rule of HR True" +124.05084 136544 "Theoretical m/z 124.050536, Mass diff 0 (2.45 ppm), SMILES ON=CCC(=NNC)C, Annotation [C5H11N3O-5H]+, Rule of HR True" +129.05762 234973 "Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N" +130.06567 646047 "Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N" +131.06102 64470 "Theoretical m/z 131.060923, Mass diff -0.001 (0 ppm), Formula C8H7N2" +131.07352 162979 "Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N" +132.04504 124496 "Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OCC=1C=CC=CC1)=C, Annotation [C8H9NO-3H]+, Rule of HR True" +132.06866 204911 +135.04469 1656891 "Theoretical m/z 135.044056, Mass diff 0.001 (4.7 ppm), SMILES O=C(O)C1=CC=C(C=C1)C, Annotation [C8H8O2-H]+, Rule of HR True" +136.05099 82782 "Theoretical m/z 136.050531, Mass diff 0 (3.38 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-3H]+, Rule of HR True" +137.05911 95506 +138.06671 5569473 "Theoretical m/z 138.066181, Mass diff 0.001 (3.83 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-H]+, Rule of HR True" +139.0507 103856 "Theoretical m/z 139.050752, Mass diff 0 (0 ppm), Formula C6H7N2O2" +141.05769 86459 "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N" +142.05298 63910 +142.0657 196862 "Theoretical m/z 142.065674, Mass diff -0.001 (0 ppm), Formula C10H8N" +143.06068 233150 "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2" +143.07355 214610 "Theoretical m/z 143.073499, Mass diff -0.001 (0 ppm), Formula C10H9N" +144.0448 925002 "Theoretical m/z 144.044387, Mass diff 0 (2.87 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-5H]+, Rule of HR True" +144.06847 64229 "Theoretical m/z 144.068748, Mass diff 0 (0 ppm), Formula C9H8N2" +144.08099 258802 "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N" +145.0527 116335 "Theoretical m/z 145.052212, Mass diff 0 (3.36 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-4H]+, Rule of HR False" +145.06537 86828 "Theoretical m/z 145.064798, Mass diff 0.001 (3.94 ppm), SMILES O(C=CCC)C=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True" +145.07661 796518 "Theoretical m/z 145.076573, Mass diff -0.001 (0 ppm), Formula C9H9N2" +146.06033 143788 "Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-3H]+, Rule of HR True" +146.08401 227348 "Theoretical m/z 146.084398, Mass diff 0 (0 ppm), Formula C9H10N2" +155.04976 327910 "Theoretical m/z 155.04969, Mass diff -0.001 (0 ppm), Formula C11H7O" +155.06065 279544 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" +156.06877 75745 "Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2" +157.05295 67758 +157.0614 631707 "Theoretical m/z 157.061317, Mass diff -0.001 (0 ppm), Formula C6H9N2O3" +157.0762 440265 "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2" +158.06033 63862 "Theoretical m/z 158.060037, Mass diff 0 (1.85 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-3H]+, Rule of HR True" +158.08434 1135306 "Theoretical m/z 158.084398, Mass diff 0 (0 ppm), Formula C10H10N2" +159.06828 1092296 "Theoretical m/z 159.067862, Mass diff 0 (2.63 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-2H]+, Rule of HR False" +159.09198 191557 "Theoretical m/z 159.092223, Mass diff 0 (0 ppm), Formula C10H11N2" +160.07613 68662 "Theoretical m/z 160.075687, Mass diff 0 (2.77 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-H]+, Rule of HR True" +169.07677 248853 "Theoretical m/z 169.076573, Mass diff -0.001 (0 ppm), Formula C11H9N2" +170.06049 475510 "Theoretical m/z 170.060042, Mass diff 0 (2.63 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-5H]+, Rule of HR True" +170.0843 65958 +171.05582 124587 "Theoretical m/z 171.055292, Mass diff 0.001 (3.09 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-3H]+, Rule of HR True" +171.09184 186652 "Theoretical m/z 171.092223, Mass diff 0 (0 ppm), Formula C11H11N2" +172.07626 63322 "Theoretical m/z 172.075693, Mass diff 0.001 (3.3 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-3H]+, Rule of HR True" +172.08717 90299 "Theoretical m/z 172.087472, Mass diff 0 (0 ppm), Formula C10H10N3" +173.07166 613565 "Theoretical m/z 173.070942, Mass diff 0.001 (4.15 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-H]+, Rule of HR True" +174.07939 186701 "Theoretical m/z 174.078767, Mass diff 0.001 (3.58 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O]+, Rule of HR False" +174.10281 124566 "Theoretical m/z 174.103122, Mass diff 0 (0 ppm), Formula C10H12N3" +183.0555 60224 "Theoretical m/z 183.055282, Mass diff 0 (1.19 ppm), SMILES N=CC(=COC=1C=CC=CC1)C(=N)C, Annotation [C11H12N2O-5H]+, Rule of HR True" +185.0714 282332 "Theoretical m/z 185.070932, Mass diff 0 (2.53 ppm), SMILES N=1NC(OC=2C=CC=CC2)=C(C1C)C, Annotation [C11H12N2O-3H]+, Rule of HR True" +186.05576 83272 "Theoretical m/z 186.054961, Mass diff 0.001 (4.29 ppm), SMILES ON=CC(=COC=1C=CC=CC1)CC, Annotation [C11H13NO2-5H]+, Rule of HR True" +186.10275 837404 "Theoretical m/z 186.103122, Mass diff 0 (0 ppm), Formula C11H12N3" +187.08711 307005 "Theoretical m/z 187.086582, Mass diff 0.001 (2.82 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O-H]+, Rule of HR True" +187.11115 179545 +188.08208 68182 "Theoretical m/z 188.081842, Mass diff 0 (1.27 ppm), SMILES N=CC=C(OC=1C=CC=CC1)N(N)C, Annotation [C10H13N3O-3H]+, Rule of HR True" +188.09454 56664 "Theoretical m/z 188.094407, Mass diff 0 (0.71 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O]+, Rule of HR False" +189.10245 172485 "Theoretical m/z 189.102232, Mass diff 0 (1.15 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O+H]+, Rule of HR True" +197.0715 161124 "Theoretical m/z 197.071488, Mass diff -0.001 (0 ppm), Formula C12H9N2O" +198.07919 265419 +199.07426 148687 +199.08707 368116 "Theoretical m/z 199.086593, Mass diff 0 (2.4 ppm), SMILES N=CC(=C(OC=1C=CC=CC1)NC)CC, Annotation [C12H16N2O-5H]+, Rule of HR True" +200.08215 638373 "Theoretical m/z 200.081836, Mass diff 0 (1.57 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O-H]+, Rule of HR True" +201.10309 239504 "Theoretical m/z 201.102237, Mass diff 0.001 (4.24 ppm), SMILES N1=C(C(=C(OC=2C=CC=CC2)N1C)C)C, Annotation [C12H14N2O-H]+, Rule of HR True" +202.09793 790032 "Theoretical m/z 202.097486, Mass diff 0 (2.19 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O+H]+, Rule of HR True" +214.09836 4878472 "Theoretical m/z 214.097492, Mass diff 0.001 (4.05 ppm), SMILES N=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O-H]+, Rule of HR True" +215.10576 1548726 +230.09335 285190 "Theoretical m/z 230.092395, Mass diff 0.001 (4.15 ppm), SMILES ON=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O2-H]+, Rule of HR True" +231.10078 772223 +366.14682 271014 "Theoretical m/z 366.145381, Mass diff -0.002 (0 ppm), Formula C20H20N3O4" + +NAME: Flonicamid +SCANNUMBER: 1609 +RETENTIONTIME: 1.603478 +PRECURSORMZ: 230.054 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H6N3OF3 +INCHIKEY: RLQJEEJISHYWON-UHFFFAOYSA-N +INCHI: +SMILES: N#CCN=C(c1cnccc1C(F)(F)F)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 22 +98.04052 1513015 "Theoretical m/z 98.040602, Mass diff 0 (0 ppm), Formula C5H5FN" +101.01998 130358 "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2" +126.03515 270418 "Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO" +128.0309 1130827 "Theoretical m/z 128.030628, Mass diff 0 (2.13 ppm), SMILES FC(F)C=1C=CN=CC1, Annotation [C6H5F2N-H]+, Rule of HR True" +129.03873 894240 +134.04785 187862 +135.03584 106359 "Theoretical m/z 135.035851, Mass diff -0.001 (0 ppm), Formula C7H4FN2" +136.04333 85854 +140.03102 72212 "Theoretical m/z 140.030633, Mass diff 0 (2.76 ppm), SMILES FC(F)C=1C=CN=CC1C, Annotation [C7H7F2N-3H]+, Rule of HR True" +144.02579 576288 "Theoretical m/z 144.026095, Mass diff 0 (0 ppm), Formula C6H4F2NO" +146.02148 1739781 "Theoretical m/z 146.021213, Mass diff 0 (1.83 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N-H]+, Rule of HR True" +147.02966 723489 +148.03722 5717933 "Theoretical m/z 148.036863, Mass diff 0 (2.41 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N+H]+, Rule of HR True" +153.04604 178370 "Theoretical m/z 153.046416, Mass diff 0 (0 ppm), Formula C7H6FN2O" +155.04199 750642 "Theoretical m/z 155.041538, Mass diff 0 (2.92 ppm), SMILES FC(F)C=1C=CN=CC1C=N, Annotation [C7H6F2N2-H]+, Rule of HR True" +156.02586 62411 "Theoretical m/z 156.025552, Mass diff 0 (1.97 ppm), SMILES FC(F)C=1C=CN=CC1CO, Annotation [C7H7F2NO-3H]+, Rule of HR True" +164.03217 431199 "Theoretical m/z 164.032323, Mass diff 0 (0 ppm), Formula C6H5F3NO" +174.01654 1374723 "Theoretical m/z 174.016673, Mass diff 0 (0 ppm), Formula C7H3F3NO" +175.0481 152887 "Theoretical m/z 175.047758, Mass diff 0 (1.95 ppm), SMILES FC(F)(F)C=1C=CN=CC1C=N, Annotation [C7H5F3N2+H]+, Rule of HR True" +176.0318 1685318 "Theoretical m/z 176.031772, Mass diff 0 (0.16 ppm), SMILES FC(F)(F)C=1C=CN=CC1CO, Annotation [C7H6F3NO-H]+, Rule of HR True" +183.0369 1014810 "Theoretical m/z 183.036447, Mass diff 0 (2.48 ppm), SMILES FC(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H8F2N2O-3H]+, Rule of HR True" +203.04269 761411 "Theoretical m/z 203.042667, Mass diff 0 (0.11 ppm), SMILES FC(F)(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H7F3N2O-H]+, Rule of HR True" + +NAME: Fluoxastrobin +SCANNUMBER: 7721 +RETENTIONTIME: 7.061409 +PRECURSORMZ: 459.0882 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C21H16N4O5ClF +INCHIKEY: UFEODZBUAFNAEU-UHFFFAOYSA-N +INCHI: +SMILES: CON=C(c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)C1=NOCCO1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 85 +90.03426 262008 "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N" +93.0339 81235 "Theoretical m/z 93.033489, Mass diff 0 (4.42 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True" +95.04953 126363 "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" +104.04984 132927 "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N" +105.04505 96553 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" +106.02911 119639 "Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO" +111.04436 132213 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" +118.05279 109270 "Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2" +119.03689 143696 "Theoretical m/z 119.036566, Mass diff 0 (2.72 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-2H]+, Rule of HR False" +120.04464 501451 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" +122.04026 150489 "Theoretical m/z 122.040602, Mass diff 0 (0 ppm), Formula C7H5FN" +129.01041 330269 "Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC=1C=CC=CC1O, Annotation [C6H5ClO+H]+, Rule of HR True" +129.04503 292390 "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2" +130.02905 326516 "Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES N(=C)COC=1C=CC=CC1, Annotation [C8H9NO-5H]+, Rule of HR True" +130.04021 649052 "Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3" +132.04463 118853 "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True" +134.04034 93930 "Theoretical m/z 134.040602, Mass diff 0 (0 ppm), Formula C8H5FN" +138.011 2207225 "Theoretical m/z 138.011052, Mass diff 0 (0 ppm), Formula C7H5ClN" +138.99483 184424 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1OC, Annotation [C7H7ClO-3H]+, Rule of HR True" +139.00627 992155 "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2" +144.03229 102927 "Theoretical m/z 144.031811, Mass diff 0 (3.33 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-4H]+, Rule of HR False" +145.04005 956703 "Theoretical m/z 145.039636, Mass diff 0 (2.85 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-3H]+, Rule of HR True" +150.03526 1178492 "Theoretical m/z 150.034967, Mass diff 0 (1.95 ppm), SMILES FCC(=N)OC=1C=CC=CC1, Annotation [C8H8FNO-3H]+, Rule of HR True" +151.00616 106379 "Theoretical m/z 151.006301, Mass diff 0 (0 ppm), Formula C7H4ClN2" +154.04019 85122 "Theoretical m/z 154.040522, Mass diff 0 (0 ppm), Formula C9H4N3" +157.04028 88434 "Theoretical m/z 157.039641, Mass diff 0.001 (4.07 ppm), SMILES N=CC(=NOC)C=1C=CC=CC1, Annotation [C9H10N2O-5H]+, Rule of HR True" +159.036 96008 "Theoretical m/z 159.035851, Mass diff -0.001 (0 ppm), Formula C9H4FN2" +160.02722 141264 "Theoretical m/z 160.027765, Mass diff 0 (0 ppm), Formula C5H7ClN3O" +160.04352 103289 +161.03488 323066 "Theoretical m/z 161.035102, Mass diff 0 (0 ppm), Formula C8H5N2O2" +162.03548 140596 "Theoretical m/z 162.034967, Mass diff 0.001 (3.17 ppm), SMILES FC=C(N=C)OC=1C=CC=CC1, Annotation [C9H8FNO-3H]+, Rule of HR True" +162.04268 203634 "Theoretical m/z 162.043415, Mass diff 0 (0 ppm), Formula C5H9ClN3O" +162.0554 114359 "Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES OCC(=NOC)C=1C=CC=CC1, Annotation [C9H11NO2-3H]+, Rule of HR True" +163.00633 194952 "Theoretical m/z 163.006301, Mass diff -0.001 (0 ppm), Formula C8H4ClN2" +163.05046 168483 "Theoretical m/z 163.050752, Mass diff 0 (0 ppm), Formula C8H7N2O2" +164.03441 768408 "Theoretical m/z 164.034768, Mass diff 0 (0 ppm), Formula C8H6NO3" +168.00159 464518 "Theoretical m/z 168.00163, Mass diff -0.001 (0 ppm), Formula C8H4ClFN" +170.03549 190735 "Theoretical m/z 170.035437, Mass diff -0.001 (0 ppm), Formula C9H4N3O" +175.03069 390492 "Theoretical m/z 175.030211, Mass diff 0 (2.73 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-5H]+, Rule of HR True" +176.0387 156295 "Theoretical m/z 176.038037, Mass diff 0.001 (3.77 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-4H]+, Rule of HR False" +178.02998 1064297 "Theoretical m/z 178.030432, Mass diff 0 (0 ppm), Formula C9H5FNO2" +179.00104 397625 "Theoretical m/z 179.001215, Mass diff 0 (0 ppm), Formula C8H4ClN2O" +183.99632 171687 "Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES FC=C(OC=1C=CC=CC1Cl)N, Annotation [C8H7ClFNO-3H]+, Rule of HR True" +188.03847 7591765 "Theoretical m/z 188.038046, Mass diff 0 (2.25 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-2H]+, Rule of HR False" +188.05785 92062 +189.04591 91704 "Theoretical m/z 189.045871, Mass diff 0 (0.2 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-H]+, Rule of HR True" +190.04181 129380 +191.02574 180590 "Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO" +202.04166 121581 "Theoretical m/z 202.042352, Mass diff 0 (0 ppm), Formula C12H9ClN" +205.04123 347646 "Theoretical m/z 205.040775, Mass diff 0 (2.22 ppm), SMILES FC=1C(O)=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O2-H]+, Rule of HR True" +205.06093 241613 "Theoretical m/z 205.060764, Mass diff 0 (0.81 ppm), SMILES ON=C(C1=NOCCO1)C=2C=CC=CC2, Annotation [C10H10N2O3-H]+, Rule of HR True" +214.00674 231209 "Theoretical m/z 214.006565, Mass diff 0 (0.82 ppm), SMILES FC(=COC=1C=CC=CC1Cl)C(=N)O, Annotation [C9H7ClFNO2-H]+, Rule of HR True" +214.0412 97985 "Theoretical m/z 214.041665, Mass diff 0 (0 ppm), Formula C11H5FN3O" +216.05721 78878 "Theoretical m/z 216.058002, Mass diff 0 (0 ppm), Formula C13H11ClN" +218.03612 98376 "Theoretical m/z 218.03658, Mass diff 0 (0 ppm), Formula C10H5FN3O2" +223.00748 102872 "Theoretical m/z 223.0069, Mass diff 0.001 (2.6 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2Cl, Annotation [C10H6ClFN2O-H]+, Rule of HR True" +223.9912 115573 "Theoretical m/z 223.990905, Mass diff 0 (1.32 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)CO, Annotation [C10H9ClFNO2-5H]+, Rule of HR True" +225.05933 90781 "Theoretical m/z 225.059479, Mass diff 0 (0 ppm), Formula C11H11ClFN2" +228.04449 112509 "Theoretical m/z 228.044939, Mass diff 0 (0 ppm), Formula C16H6NO" +229.02827 136264 "Theoretical m/z 229.028206, Mass diff 0 (0.28 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-8H]+, Rule of HR False" +230.03622 724472 "Theoretical m/z 230.036031, Mass diff 0 (0.82 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-7H]+, Rule of HR True" +240.04454 142077 "Theoretical m/z 240.044939, Mass diff 0 (0 ppm), Formula C17H6NO" +241.05283 128789 "Theoretical m/z 241.053251, Mass diff 0 (0 ppm), Formula C14H10ClN2" +244.05261 88750 "Theoretical m/z 244.051675, Mass diff 0.001 (3.83 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C=NOC, Annotation [C12H10FN3O2-3H]+, Rule of HR True" +246.0312 274116 "Theoretical m/z 246.030949, Mass diff 0 (1.02 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C(=N)O, Annotation [C11H12FN3O3-7H]+, Rule of HR True" +251.06181 83031 "Theoretical m/z 251.062066, Mass diff 0 (0 ppm), Formula C15H8FN2O" +252.06947 77596 "Theoretical m/z 252.070378, Mass diff 0 (0 ppm), Formula C12H12ClFN3" +255.03178 103007 "Theoretical m/z 255.032516, Mass diff 0 (0 ppm), Formula C14H8ClN2O" +257.04721 91609 "Theoretical m/z 257.046941, Mass diff 0 (1.05 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C12H13FN4O2-7H]+, Rule of HR True" +266.01273 226670 "Theoretical m/z 266.013257, Mass diff 0 (0 ppm), Formula C11H6ClFN3O2" +274.06223 117152 "Theoretical m/z 274.06225, Mass diff 0 (0.07 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C(=NOC)CO, Annotation [C13H12FN3O3-3H]+, Rule of HR True" +277.06509 115503 "Theoretical m/z 277.065627, Mass diff 0 (0 ppm), Formula C13H11ClFN4" +278.07285 221625 "Theoretical m/z 278.073652, Mass diff 0 (0 ppm), Formula C18H13ClN" +279.05734 137186 "Theoretical m/z 279.056421, Mass diff 0.001 (3.29 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-3H]+, Rule of HR True" +280.06467 243149 "Theoretical m/z 280.064246, Mass diff 0 (1.52 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-2H]+, Rule of HR False" +304.0531 127719 "Theoretical m/z 304.053516, Mass diff 0 (1.37 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2-H]+, Rule of HR True" +306.0679 3047910 "Theoretical m/z 306.069166, Mass diff 0.001 (4.14 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2+H]+, Rule of HR True" +313.04251 87383 "Theoretical m/z 313.04316, Mass diff 0 (0 ppm), Formula C18H11ClFO2" +315.03339 303129 "Theoretical m/z 315.0331, Mass diff 0 (0.92 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2Cl)OC=3C=CC=CC3, Annotation [C16H10ClFN2O2-H]+, Rule of HR True" +318.06851 266951 "Theoretical m/z 318.068567, Mass diff 0 (0 ppm), Formula C20H13ClNO" +331.0636 304000 "Theoretical m/z 331.064405, Mass diff 0.001 (2.43 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C)OC=3C=CC=CC3Cl, Annotation [C17H12ClFN2O2+H]+, Rule of HR True" +340.02972 444209 "Theoretical m/z 340.028344, Mass diff 0.001 (4.05 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-3H]+, Rule of HR True" +342.04449 118004 "Theoretical m/z 342.043995, Mass diff 0 (1.45 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-H]+, Rule of HR True" +367.03973 216560 "Theoretical m/z 367.03927, Mass diff 0 (1.25 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=N)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O2-3H]+, Rule of HR True" +383.03424 104628 "Theoretical m/z 383.034173, Mass diff 0 (0.17 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=NO)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O3-3H]+, Rule of HR True" + +NAME: Flutolanil +SCANNUMBER: 3979 +RETENTIONTIME: 6.193638 +PRECURSORMZ: 324.1214 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H16NO2F3 +INCHIKEY: PTCGDEVVHUXTMP-UHFFFAOYSA-N +INCHI: +SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C(F)(F)F)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 12 +111.04436 4020810 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" +121.03985 3392917 +130.02905 2402830 "Theoretical m/z 130.029289, Mass diff 0 (0 ppm), Formula C8H4NO" +145.02599 877135 "Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True" +166.06538 168609 "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N" +173.02094 3306207 "Theoretical m/z 173.021424, Mass diff 0 (0 ppm), Formula C8H4F3O" +194.0601 203214 "Theoretical m/z 194.060037, Mass diff 0 (0.32 ppm), SMILES OC1=CC=CC(N=CC=2C=CC=CC2)=C1, Annotation [C13H11NO-3H]+, Rule of HR True" +214.06641 383897 "Theoretical m/z 214.066817, Mass diff 0 (0 ppm), Formula C13H9FNO" +222.05511 217155 "Theoretical m/z 222.055503, Mass diff 0 (0 ppm), Formula C14H8NO2" +242.05533 161728 +242.06139 15929322 "Theoretical m/z 242.061732, Mass diff 0 (0 ppm), Formula C14H9FNO2" +262.06796 878870 "Theoretical m/z 262.067402, Mass diff 0.001 (2.13 ppm), SMILES FC(F)C=1C=CC=CC1C(O)=NC=2C=CC=C(O)C2, Annotation [C14H11F2NO2-H]+, Rule of HR True" + +NAME: Furalaxyl +SCANNUMBER: 3970 +RETENTIONTIME: 6.193638 +PRECURSORMZ: 302.1392 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H19NO4 +INCHIKEY: CIEXPHRYOLIQQD-ZDUSSCGKSA-N +INCHI: +SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 1 +95.01299 22120298 "Theoretical m/z 95.01276, Mass diff 0 (2.42 ppm), SMILES O=CC=1OC=CC1, Annotation [C5H4O2-H]+, Rule of HR True" + +NAME: Imazalil +SCANNUMBER: 2732 +RETENTIONTIME: 3.913752 +PRECURSORMZ: 297.0566 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H14N2OCl2 +INCHIKEY: PZBPKYOVPCNPJY-AWEZNQCLSA-N +INCHI: +SMILES: C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 17 +102.04659 83349 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +109.0761 370634 "Theoretical m/z 109.076573, Mass diff 0 (0 ppm), Formula C6H9N2" +122.99966 169161 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" +129.07021 173674 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +137.01562 175055 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" +138.02319 151710 +141.0703 676682 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +149.01559 103927 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" +150.02344 201572 +158.97626 8128112 "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" +164.03893 173925 +172.99223 1736974 "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True" +175.03131 122074 "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl" +176.0387 901695 +186.97179 139839 "Theoretical m/z 186.9712, Mass diff 0.001 (3.15 ppm), SMILES ClC1=CC=C(C(Cl)=C1)COC, Annotation [C8H8Cl2O-3H]+, Rule of HR True" +200.98682 142186 "Theoretical m/z 200.986841, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(OC)C, Annotation [C9H10Cl2O-3H]+, Rule of HR True" +255.00883 411510 "Theoretical m/z 255.008655, Mass diff 0 (0.69 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)CN2C=NC=C2, Annotation [C11H10Cl2N2O-H]+, Rule of HR True" + +NAME: Imidacloprid +SCANNUMBER: 2109 +RETENTIONTIME: 3.079668 +PRECURSORMZ: 256.0602 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H10N5O2Cl +INCHIKEY: YWTYJOPNNQFBPC-UHFFFAOYSA-N +INCHI: +SMILES: O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 36 +99.05553 45726 "Theoretical m/z 99.055838, Mass diff 0 (0 ppm), Formula C4H7N2O" +105.04505 49039 "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-3H]+, Rule of HR True" +106.06546 54345 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" +107.06065 64812 "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-H]+, Rule of HR True" +113.00283 42520 "Theoretical m/z 113.002679, Mass diff 0 (1.34 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN]+, Rule of HR False" +119.04804 44604 +119.06059 69901 "Theoretical m/z 119.060373, Mass diff 0 (1.83 ppm), SMILES N=1C=CC=C(C1)CNC, Annotation [C7H10N2-3H]+, Rule of HR True" +120.05593 48869 "Theoretical m/z 120.056172, Mass diff 0 (0 ppm), Formula C6H6N3" +126.01085 269914 "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True" +127.01869 53555 "Theoretical m/z 127.018327, Mass diff 0 (2.86 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN]+, Rule of HR False" +128.02625 263416 "Theoretical m/z 128.026152, Mass diff 0 (0.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN+H]+, Rule of HR True" +131.06062 65155 "Theoretical m/z 131.060378, Mass diff 0 (1.85 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-5H]+, Rule of HR True" +132.05562 39478 "Theoretical m/z 132.056172, Mass diff 0 (0 ppm), Formula C7H6N3" +133.06364 158210 +133.076 126641 "Theoretical m/z 133.076028, Mass diff 0 (0.21 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-3H]+, Rule of HR True" +134.07159 138270 "Theoretical m/z 134.071822, Mass diff 0 (0 ppm), Formula C7H8N3" +141.02173 133666 "Theoretical m/z 141.021396, Mass diff 0 (2.37 ppm), SMILES ClC1=NC=C(C=C1)CN, Annotation [C6H7ClN2-H]+, Rule of HR True" +146.05891 66316 +146.0717 317182 "Theoretical m/z 146.071273, Mass diff 0 (2.92 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-5H]+, Rule of HR True" +147.06651 418911 "Theoretical m/z 147.067071, Mass diff 0 (0 ppm), Formula C7H7N4" +148.08702 165957 "Theoretical m/z 148.086923, Mass diff 0 (0.66 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-3H]+, Rule of HR True" +158.07153 211685 "Theoretical m/z 158.071267, Mass diff 0 (1.66 ppm), SMILES N=1C=CC=C(C1)CN2C=NCC2, Annotation [C9H11N3-3H]+, Rule of HR True" +159.06667 39062 "Theoretical m/z 159.067071, Mass diff 0 (0 ppm), Formula C8H7N4" +159.07906 265140 +166.01717 43422 "Theoretical m/z 166.016656, Mass diff 0.001 (3.09 ppm), SMILES ClC1=NC=C(C=C1)CNC=N, Annotation [C7H8ClN3-3H]+, Rule of HR True" +167.03738 137027 "Theoretical m/z 167.037057, Mass diff 0 (1.93 ppm), SMILES ClC1=NC=C(C=C1)CNCC, Annotation [C8H11ClN2-3H]+, Rule of HR True" +173.08266 507123 "Theoretical m/z 173.082177, Mass diff 0 (2.79 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-3H]+, Rule of HR True" +174.09048 481291 +175.09782 2784924 "Theoretical m/z 175.097828, Mass diff 0 (0.04 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-H]+, Rule of HR True" +180.03256 49532 "Theoretical m/z 180.032297, Mass diff 0 (1.46 ppm), SMILES ClC1=NC=C(C=C1)CN(C=N)C, Annotation [C8H10ClN3-3H]+, Rule of HR True" +181.02791 160573 "Theoretical m/z 181.027551, Mass diff 0 (1.98 ppm), SMILES ClC1=NC=C(C=C1)CNC(=N)N, Annotation [C7H9ClN4-3H]+, Rule of HR True" +191.09306 100802 "Theoretical m/z 191.093286, Mass diff 0 (0 ppm), Formula C9H11N4O" +194.04849 73037 "Theoretical m/z 194.047947, Mass diff 0.001 (2.8 ppm), SMILES ClC1=NC=C(C=C1)CN2C=NCC2, Annotation [C9H10ClN3-H]+, Rule of HR True" +208.05171 91411 +209.05724 1316587 +209.05885 3531093 "Theoretical m/z 209.058857, Mass diff 0 (0.03 ppm), SMILES ClC1=NC=C(C=C1)CN2C(=NCC2)N, Annotation [C9H11ClN4-H]+, Rule of HR True" + +NAME: Mandipropamid +SCANNUMBER: 7168 +RETENTIONTIME: 6.964275 +PRECURSORMZ: 412.1314 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C23H22NO4Cl +INCHIKEY: KWLVWJPJKJMCSH-JOCHJYFZSA-N +INCHI: +SMILES: C#CCOC(c1ccc(cc1)Cl)C(=NCCc1ccc(c(c1)OC)OCC#C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 5 +204.10207 530532 "Theoretical m/z 204.101911, Mass diff 0 (0.78 ppm), SMILES C#CCOC1=CC=C(C=C1)CCN=CO, Annotation [C12H13NO2+H]+, Rule of HR True" +328.11053 16472820 "Theoretical m/z 328.109877, Mass diff 0.001 (1.99 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C=C2, Annotation [C19H18ClNO2+H]+, Rule of HR True" +356.10495 7175862 "Theoretical m/z 356.104786, Mass diff 0 (0.46 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C20H20ClNO3-H]+, Rule of HR True" +412.04471 215694 +412.13226 2828841 "Theoretical m/z 412.131025, Mass diff 0.001 (3 ppm), SMILES ClC1=CC=C(C=C1)C(OCC#C)C(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C23H22ClNO4+H]+, Rule of HR True" + +NAME: Mepanipyrim +SCANNUMBER: 7089 +RETENTIONTIME: 6.936112 +PRECURSORMZ: 224.1185 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H13N3 +INCHIKEY: CIFWZNRJIBNXRE-UHFFFAOYSA-N +INCHI: +SMILES: CC#Cc1nc(Nc2ccccc2)nc(c1)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 102 +89.03882 517274 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +90.03403 2492239 "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=C(C#CC)C=C, Annotation [C6H7N-3H]+, Rule of HR True" +91.04182 279822 "Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False" +91.05441 689902 "Theoretical m/z 91.054223, Mass diff 0 (2.05 ppm), SMILES C(#CCC=CC)C, Annotation [C7H10-3H]+, Rule of HR True" +92.0498 1156467 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +93.0575 1581720 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" +94.04169 907699 +94.06544 4247548 "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True" +95.04928 7648441 +96.04461 836099 +104.04984 9863130 "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-3H]+, Rule of HR True" +105.04505 4799141 "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True" +105.05748 280682 "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-2H]+, Rule of HR False" +106.05285 481449 +106.06546 21345988 "Theoretical m/z 106.065128, Mass diff 0 (3.13 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-H]+, Rule of HR True" +107.06065 1636304 "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True" +107.07314 792818 "Theoretical m/z 107.072953, Mass diff 0 (1.75 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N]+, Rule of HR False" +115.05464 3041902 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.0497 1214108 "Theoretical m/z 116.049476, Mass diff 0 (1.93 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-5H]+, Rule of HR True" +117.0574 623912 "Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-4H]+, Rule of HR False" +118.05279 352181 "Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2]+, Rule of HR False" +118.06553 2089902 "Theoretical m/z 118.065126, Mass diff 0 (3.42 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-3H]+, Rule of HR True" +119.06059 6016274 "Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2+H]+, Rule of HR True" +121.07632 4716914 "Theoretical m/z 121.076025, Mass diff 0 (2.44 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2+H]+, Rule of HR True" +122.06017 546355 +124.07606 570495 +128.04958 351035 "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N" +128.06239 268794 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.04503 342815 "Theoretical m/z 129.044723, Mass diff 0 (2.38 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-5H]+, Rule of HR True" +129.05762 223642 "Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N" +129.07021 809903 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +130.04021 505143 "Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES C(#CC)C1=NC(=NC=C1)N, Annotation [C7H7N3-3H]+, Rule of HR True" +130.05293 226615 +130.06528 631733 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" +131.06062 6745162 "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES C(#CC)C1=NC=NC(=C1)C, Annotation [C8H8N2-H]+, Rule of HR True" +132.06825 1922003 +139.05466 759207 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +139.08679 888214 +140.0497 2660486 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" +141.05769 432867 "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N" +142.06525 4535240 "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N" +143.06068 6551342 "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True" +143.07307 827696 "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N" +146.06033 239932 +146.0717 582762 "Theoretical m/z 146.071277, Mass diff 0 (2.89 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)N, Annotation [C8H9N3-H]+, Rule of HR True" +147.07945 1981982 +149.07127 472905 +152.06248 907036 +153.06992 747588 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.06532 634466 "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N" +155.06065 477098 "Theoretical m/z 155.060373, Mass diff 0 (1.79 ppm), SMILES C#CC=NCNC=1C=CC=CC1, Annotation [C10H10N2-3H]+, Rule of HR True" +156.06825 343240 "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False" +156.08081 938982 "Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N" +157.0762 689823 "Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True" +157.08888 215289 +158.08434 241364 "Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False" +159.09198 967686 "Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True" +160.07613 1334605 +165.05745 274138 +166.06538 1659086 "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N" +167.06058 783829 "Theoretical m/z 167.060378, Mass diff 0 (1.21 ppm), SMILES C#CC(=NCNC=1C=CC=CC1)C, Annotation [C11H12N2-5H]+, Rule of HR True" +167.07332 1978108 +168.06824 5290008 "Theoretical m/z 168.068203, Mass diff 0 (0.22 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-4H]+, Rule of HR False" +168.08109 220063 "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N" +169.06438 286507 +169.07619 592750 "Theoretical m/z 169.076028, Mass diff 0 (0.96 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-3H]+, Rule of HR True" +170.0968 225887 "Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N" +178.06569 490619 "Theoretical m/z 178.065674, Mass diff -0.001 (0 ppm), Formula C13H8N" +179.06082 272597 "Theoretical m/z 179.060923, Mass diff 0 (0 ppm), Formula C12H7N2" +179.07304 1573880 +180.08119 4503916 "Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N" +181.07629 4276790 "Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2" +181.08871 558180 +182.08427 8178091 "Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-4H]+, Rule of HR False" +182.09682 299282 "Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N" +183.07944 1118528 +183.09206 3652070 "Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-3H]+, Rule of HR True" +184.08746 3084619 "Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True" +184.09952 366883 "Theoretical m/z 184.099493, Mass diff 0 (0.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-2H]+, Rule of HR False" +185.0714 378043 +190.06572 671329 "Theoretical m/z 190.065674, Mass diff -0.001 (0 ppm), Formula C14H8N" +191.06046 256444 "Theoretical m/z 191.060923, Mass diff 0 (0 ppm), Formula C13H7N2" +191.07323 287427 +192.06876 5238670 +193.07642 340761 "Theoretical m/z 193.076018, Mass diff 0 (2.08 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-5H]+, Rule of HR True" +194.0717 335171 "Theoretical m/z 194.071277, Mass diff 0 (2.18 ppm), SMILES C#CC1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C12H9N3-H]+, Rule of HR True" +194.08405 455850 +195.09225 1664615 "Theoretical m/z 195.091668, Mass diff 0.001 (2.98 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-3H]+, Rule of HR True" +196.0995 1003846 +197.09528 319437 +197.10789 734438 "Theoretical m/z 197.107319, Mass diff 0.001 (2.9 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-H]+, Rule of HR True" +205.07669 7605397 "Theoretical m/z 205.076573, Mass diff -0.001 (0 ppm), Formula C14H9N2" +206.08452 12079029 +207.0798 627312 +207.0918 5892684 "Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2" +208.08714 6327165 "Theoretical m/z 208.086918, Mass diff 0 (1.07 ppm), SMILES C(#CC)C1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C13H11N3-H]+, Rule of HR True" +208.09923 895713 +209.09537 7619410 +221.09558 532629 +222.10307 5281894 "Theoretical m/z 222.103122, Mass diff 0 (0 ppm), Formula C14H12N3" +223.11121 2054946 +224.119 13923746 "Theoretical m/z 224.118223, Mass diff 0.001 (3.47 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)NC=2C=CC=CC2, Annotation [C14H13N3+H]+, Rule of HR True" + +NAME: Dinotefuran +SCANNUMBER: 1471 +RETENTIONTIME: 1.502809 +PRECURSORMZ: 203.1141 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C7H14N4O3 +INCHIKEY: YKBZOVFACRVRJN-ZCFIWIBFSA-N +INCHI: +SMILES: CN=C(NN(=O)=O)NCC1COCC1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 13 +87.07939 212770 +100.0872 147065 "Theoretical m/z 100.086925, Mass diff 0 (2.75 ppm), SMILES N(=C(N)NCC)C, Annotation [C4H11N3-H]+, Rule of HR True" +101.09495 14292 +112.08705 103076 "Theoretical m/z 112.086923, Mass diff 0 (1.13 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-3H]+, Rule of HR True" +113.09509 522233 +114.10273 536607 "Theoretical m/z 114.102573, Mass diff 0 (1.38 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-H]+, Rule of HR True" +127.11057 50518 +128.11842 69200 "Theoretical m/z 128.118229, Mass diff 0 (1.49 ppm), SMILES N(=C(N)NCCCC)C, Annotation [C6H15N3-H]+, Rule of HR True" +129.08989 1106553 +129.12611 128089 +157.12112 345152 +173.11627 46987 +203.11415 399504 "Theoretical m/z 203.113859, Mass diff 0 (1.43 ppm), SMILES O=N(=O)NC(=NC)NCC1COCC1, Annotation [C7H14N4O3+H]+, Rule of HR True" + +NAME: Metaflumizone +SCANNUMBER: 8648 +RETENTIONTIME: 7.19479 +PRECURSORMZ: 507.1251 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C24H16N4O2F6 +INCHIKEY: MIFOMMKAVSCNKQ-UHFFFAOYSA-N +INCHI: +SMILES: N#Cc1ccc(cc1)CC(=NN=C(Nc1ccc(cc1)OC(F)(F)F)O)c1cccc(c1)C(F)(F)F +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 33 +89.03882 112603 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" +92.0498 159120 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +93.0575 96261 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" +110.06045 137716 "Theoretical m/z 110.060041, Mass diff 0 (3.71 ppm), SMILES OC1=CC=C(N)C=C1, Annotation [C6H7NO+H]+, Rule of HR True" +116.0497 2188022 "Theoretical m/z 116.049472, Mass diff 0 (1.96 ppm), SMILES N#CC1=CC=C(C=C1)C, Annotation [C8H7N-H]+, Rule of HR True" +128.04958 82526 "Theoretical m/z 128.049478, Mass diff 0 (0.8 ppm), SMILES N#CC1=CC=C(C=C1)CC, Annotation [C9H9N-3H]+, Rule of HR True" +159.04192 72170 "Theoretical m/z 159.041614, Mass diff 0 (1.92 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C, Annotation [C8H7F3-H]+, Rule of HR True" +171.04201 111513 "Theoretical m/z 171.04162, Mass diff 0 (2.28 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)CC, Annotation [C9H9F3-3H]+, Rule of HR True" +174.05289 67561 "Theoretical m/z 174.052504, Mass diff 0 (2.22 ppm), SMILES FC(F)(F)C=1C=CC=C(C=N)C1, Annotation [C8H6F3N+H]+, Rule of HR True" +176.03242 127986 "Theoretical m/z 176.031772, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO-H]+, Rule of HR True" +177.04025 145377 "Theoretical m/z 177.039597, Mass diff 0.001 (3.69 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO]+, Rule of HR False" +178.04784 4081576 "Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True" +190.065 44917 "Theoretical m/z 190.065515, Mass diff 0 (0 ppm), Formula C6H9F5N" +191.07323 105042 "Theoretical m/z 191.073299, Mass diff 0 (0 ppm), Formula C9H8FN4" +204.02695 55744 "Theoretical m/z 204.027238, Mass diff 0 (0 ppm), Formula C8H5F3NO2" +218.08452 1276107 +219.09236 53088 "Theoretical m/z 219.091678, Mass diff 0.001 (3.11 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C=2C=CC=CC2, Annotation [C15H12N2-H]+, Rule of HR True" +220.05638 42611 "Theoretical m/z 220.057395, Mass diff 0 (0 ppm), Formula C12H8F2NO" +221.05324 329863 "Theoretical m/z 221.053236, Mass diff 0 (0.02 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NC(=N)O, Annotation [C8H7F3N2O2+H]+, Rule of HR True" +233.05731 59799 "Theoretical m/z 233.05781, Mass diff 0 (0 ppm), Formula C14H8F3" +238.06659 64784 "Theoretical m/z 238.066817, Mass diff 0 (0 ppm), Formula C15H9FNO" +240.06252 447032 "Theoretical m/z 240.063624, Mass diff 0.001 (0 ppm), Formula C12H9F3NO" +245.07082 222043 "Theoretical m/z 245.071329, Mass diff 0 (0 ppm), Formula C8H10F5N2O" +247.06392 273902 "Theoretical m/z 247.063129, Mass diff -0.001 (0 ppm), Formula C11H8FN4O2" +247.06705 1414469 "Theoretical m/z 247.067151, Mass diff 0 (0 ppm), Formula C16H8FN2" +260.0687 348712 "Theoretical m/z 260.06817, Mass diff 0.001 (2.04 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)CC=2C=CC=CC2, Annotation [C15H12F3N-3H]+, Rule of HR True" +267.07318 2569566 "Theoretical m/z 267.072839, Mass diff 0 (1.28 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)F, Annotation [C16H12F2N2-3H]+, Rule of HR True" +273.06406 84541 "Theoretical m/z 273.065101, Mass diff 0 (0 ppm), Formula C12H9F4N2O" +273.07617 78440 "Theoretical m/z 273.077086, Mass diff 0.001 (3.36 ppm), SMILES N#CC1=CC=C(C=C1)CC=NN=CNC2=CC=C(O)C=C2, Annotation [C16H14N4O-5H]+, Rule of HR True" +286.07156 143270 +287.07932 2154516 "Theoretical m/z 287.079059, Mass diff 0 (0.91 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)(F)F, Annotation [C16H11F3N2-H]+, Rule of HR True" +288.0871 575359 +330.08609 207585 "Theoretical m/z 330.084888, Mass diff 0.001 (3.64 ppm), SMILES N#CC1=CC=C(C=C1)CC(=NN=CO)C2=CC=CC(=C2)C(F)(F)F, Annotation [C17H12F3N3O-H]+, Rule of HR True" + +NAME: Metalaxyl +SCANNUMBER: 3592 +RETENTIONTIME: 5.550616 +PRECURSORMZ: 280.1547 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H21NO4 +INCHIKEY: ZQEIXNIJLIKNTD-LBPRGKRZSA-N +INCHI: +SMILES: COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 24 +91.05441 81742 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +105.06991 446715 "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True" +117.0574 85397 "Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-4H]+, Rule of HR False" +118.06519 181419 "Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-3H]+, Rule of HR True" +119.0857 203031 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +120.081 86040 "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True" +121.08883 168662 "Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False" +130.06528 459915 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" +131.0731 294735 "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N" +132.08089 1629425 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" +133.08878 1053467 "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N" +134.09659 2186175 "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N" +144.08099 390383 "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N" +145.08881 2412390 "Theoretical m/z 145.088604, Mass diff 0 (1.42 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-4H]+, Rule of HR False" +146.09682 729220 "Theoretical m/z 146.096429, Mass diff 0 (2.68 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True" +147.10434 123350 +148.11217 2255058 "Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True" +150.09151 223495 "Theoretical m/z 150.091337, Mass diff 0 (1.15 ppm), SMILES O=CNC=1C(=CC=CC1C)C, Annotation [C9H11NO+H]+, Rule of HR True" +158.0966 105904 "Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N" +160.11201 8036024 "Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N" +162.12798 1800051 "Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N" +164.10716 139534 "Theoretical m/z 164.106993, Mass diff 0 (1.02 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO+H]+, Rule of HR True" +192.13879 614235 "Theoretical m/z 192.138288, Mass diff 0 (2.61 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)C, Annotation [C12H17NO+H]+, Rule of HR True" +220.13348 136200 "Theoretical m/z 220.133213, Mass diff 0 (1.21 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)COC, Annotation [C13H19NO2-H]+, Rule of HR True" + +NAME: Myclobutanil +SCANNUMBER: 4181 +RETENTIONTIME: 6.259462 +PRECURSORMZ: 289.1221 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H17N4Cl +INCHIKEY: HZJKXKUJVSEEFU-HNNXBMFYSA-N +INCHI: +SMILES: CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 18 +89.03882 46919 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +98.99973 29039 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +115.05431 84807 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.06212 93918 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" +125.01308 47666 +125.01533 2894088 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" +128.04958 45144 "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N" +130.06528 66651 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" +137.01562 42490 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" +149.01559 47429 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" +150.0106 90969 "Theoretical m/z 150.010502, Mass diff 0 (0.66 ppm), SMILES N#CCC1=CC=C(Cl)C=C1, Annotation [C8H6ClN-H]+, Rule of HR True" +151.03107 531808 "Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl" +153.06992 32172 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +164.02652 222253 "Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN-H]+, Rule of HR True" +166.04185 38601 "Theoretical m/z 166.041807, Mass diff 0 (0.26 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN+H]+, Rule of HR True" +168.09337 31175 +175.03131 41390 "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl" +178.04208 93247 "Theoretical m/z 178.041797, Mass diff 0 (1.59 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)(C)C, Annotation [C10H10ClN-H]+, Rule of HR True" + +NAME: Oxadixyl +SCANNUMBER: 3029 +RETENTIONTIME: 4.402048 +PRECURSORMZ: 279.1344 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H18N2O4 +INCHIKEY: UWVQIROCRJWDKL-UHFFFAOYSA-N +INCHI: +SMILES: COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 7 +102.05517 448694 "Theoretical m/z 102.055503, Mass diff 0 (0 ppm), Formula C4H8NO2" +132.08089 139055 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" +133.08878 111093 "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N" +160.07613 49235 "Theoretical m/z 160.075693, Mass diff 0 (2.73 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO-3H]+, Rule of HR True" +192.10234 94587 "Theoretical m/z 192.101902, Mass diff 0 (2.28 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)COC, Annotation [C11H15NO2-H]+, Rule of HR True" +219.11325 4470994 "Theoretical m/z 219.112802, Mass diff 0 (2.05 ppm), SMILES O=C(N(NC)C=1C(=CC=CC1C)C)COC, Annotation [C12H18N2O2-3H]+, Rule of HR True" +279.13367 216370 "Theoretical m/z 279.133924, Mass diff 0 (0.91 ppm), SMILES O=C1OCCN1N(C(=O)COC)C=2C(=CC=CC2C)C, Annotation [C14H18N2O4+H]+, Rule of HR True" + +NAME: Prochloraz +SCANNUMBER: 7968 +RETENTIONTIME: 7.089308 +PRECURSORMZ: 376.0388 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H16N3O2Cl3 +INCHIKEY: TVLSRXXIMLFWEO-UHFFFAOYSA-N +INCHI: +SMILES: CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 3 +265.95453 2776909 "Theoretical m/z 265.953693, Mass diff 0.001 (3.15 ppm), SMILES O=CNCCOC=1C(Cl)=CC(Cl)=CC1Cl, Annotation [C9H8Cl3NO2-H]+, Rule of HR True" +308.00125 53942956 "Theoretical m/z 308.000629, Mass diff 0.001 (2.02 ppm), SMILES O=CN(CCOC=1C(Cl)=CC(Cl)=CC1Cl)CCC, Annotation [C12H14Cl3NO2-H]+, Rule of HR True" +376.03964 3704219 "Theoretical m/z 376.038099, Mass diff 0.002 (4.1 ppm), SMILES O=C(N1C=NC=C1)N(CCOC=2C(Cl)=CC(Cl)=CC2Cl)CCC, Annotation [C15H16Cl3N3O2+H]+, Rule of HR True" + +NAME: Prometon_1 +SCANNUMBER: 2214 +RETENTIONTIME: 3.185351 +PRECURSORMZ: 226.1667 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H19N5O +INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N +INCHI: +SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 16 +85.05116 254026 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" +85.07622 1248785 "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True" +86.03511 7693232 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O" +96.05572 2045746 "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3" +97.03974 2776563 "Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O" +99.06665 1175450 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4" +100.05066 9824308 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True" +110.04619 496522 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" +110.0716 223643 "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True" +114.06643 4195590 "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True" +128.08185 3094754 "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True" +138.07761 783556 "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True" +142.07253 19868644 "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True" +168.0881 278497 "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True" +170.10394 12296676 "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True" +184.11964 1858746 "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True" + +NAME: Prometon_2 +SCANNUMBER: 2376 +RETENTIONTIME: 3.288845 +PRECURSORMZ: 226.1663 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H19N5O +INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N +INCHI: +SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 22 +85.05116 203704 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" +85.07622 1795800 "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True" +86.03511 4360152 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O" +96.05572 3992152 "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3" +97.03974 3296917 "Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O" +99.06665 489124 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4" +100.05066 11922340 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True" +110.04619 311190 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" +110.0716 143123 "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True" +113.0825 152844 "Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4" +114.06643 5615716 "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True" +125.0461 170765 "Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1NC(=NCN1)OC, Annotation [C4H8N4O-3H]+, Rule of HR True" +127.09787 169642 "Theoretical m/z 127.097828, Mass diff 0 (0.33 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-H]+, Rule of HR True" +128.08185 4145137 "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True" +129.0112 167032 +138.07761 953215 "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True" +142.07253 8482599 "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True" +153.07755 208846 "Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True" +168.0881 343548 "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True" +170.10394 12923365 "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True" +184.11964 137608 "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True" +226.16615 243943 "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NC(C)C)NC(=NC(C)C)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True" + +NAME: Pymetrozine +SCANNUMBER: 1328 +RETENTIONTIME: 1.373368 +PRECURSORMZ: 218.1044 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H11N5O +INCHIKEY: QHMTXANCGGJZRX-UHFFFAOYSA-N +INCHI: +SMILES: CC1=NN=C(N(C1)N=Cc1cccnc1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 2 +96.04461 383408 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO" +105.04506 15166273 "Theoretical m/z 105.044727, Mass diff 0 (3.17 ppm), SMILES N=CC=1C=NC=CC1, Annotation [C6H6N2-H]+, Rule of HR True" + +NAME: Pyracarbolid +SCANNUMBER: 3243 +RETENTIONTIME: 4.72542 +PRECURSORMZ: 218.1182 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H15NO2 +INCHIKEY: YPCALTGLHFLNGA-UHFFFAOYSA-N +INCHI: +SMILES: OC(=Nc1ccccc1)C1=C(C)OCCC1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 8 +92.04956 222486 +95.04928 559755 "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1C=C(C)CCC1, Annotation [C6H10O-3H]+, Rule of HR True" +97.02871 2882447 "Theoretical m/z 97.028403, Mass diff 0 (3.16 ppm), SMILES OCC=C(OC)C, Annotation [C5H10O2-5H]+, Rule of HR True" +97.06489 514552 "Theoretical m/z 97.064792, Mass diff 0 (1.01 ppm), SMILES O1C(=CCCC1)C, Annotation [C6H10O-H]+, Rule of HR True" +105.04477 279492 +107.04936 2653095 "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O" +115.03907 949155 +125.05998 14590636 "Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2" + +NAME: Pyrimethanil +SCANNUMBER: 3684 +RETENTIONTIME: 5.598423 +PRECURSORMZ: 200.1186 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H13N3 +INCHIKEY: ZLIBICFPKPWGIZ-UHFFFAOYSA-N +INCHI: +SMILES: Cc1cc(C)nc(n1)Nc1ccccc1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 43 +91.05441 269141 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.0498 1006183 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +93.0575 798806 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" +95.04928 864623 +105.04505 538940 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" +107.06065 6806452 "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True" +115.05464 651194 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.0497 189558 "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N" +117.0574 297627 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N" +118.05279 470418 "Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-2H]+, Rule of HR False" +118.06519 941436 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" +119.06059 1862863 "Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-H]+, Rule of HR True" +125.07124 2658422 +129.07021 373721 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +131.06062 510426 "Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True" +132.08089 163131 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" +139.05466 180641 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +140.0497 332716 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" +141.05769 348146 "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N" +142.06525 1271766 "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N" +143.06068 2584610 "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True" +143.07307 643411 "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N" +154.06532 150404 "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N" +155.06065 150810 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" +156.06825 358067 "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False" +156.08081 843618 "Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N" +158.08434 235445 "Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False" +158.0966 250403 "Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N" +159.09198 1057014 "Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True" +166.06538 692025 "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N" +167.07332 885398 +168.06824 6869380 "Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False" +173.10771 334158 "Theoretical m/z 173.107319, Mass diff 0 (2.26 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-H]+, Rule of HR True" +173.50755 193551 +181.07629 2021052 "Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2" +182.08163 471666 +182.08427 7602030 "Theoretical m/z 182.084398, Mass diff 0 (0 ppm), Formula C12H10N2" +183.09206 8147444 "Theoretical m/z 183.092223, Mass diff 0 (0 ppm), Formula C12H11N2" +184.08679 232595 "Theoretical m/z 184.086918, Mass diff 0 (0.69 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True" +185.09505 609372 +198.10313 499158 "Theoretical m/z 198.103122, Mass diff -0.001 (0 ppm), Formula C12H12N3" +199.11044 154902 +200.11862 13352280 "Theoretical m/z 200.118223, Mass diff 0 (1.98 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3+H]+, Rule of HR True" + +NAME: Pyriproxyfen +SCANNUMBER: 10159 +RETENTIONTIME: 7.483148 +PRECURSORMZ: 322.1441 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C20H19NO3 +INCHIKEY: NHDHVHZZCFYRSB-INIZCTEOSA-N +INCHI: +SMILES: CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 21 +91.05465 1995486 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +95.04953 2794273 "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" +96.04461 57722984 "Theoretical m/z 96.044393, Mass diff 0 (2.25 ppm), SMILES OC1=NC=CC=C1, Annotation [C5H5NO+H]+, Rule of HR True" +105.04505 1487815 +105.0702 2138528 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +115.05464 2166874 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +119.04944 13154060 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O" +128.06239 2789226 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.07021 18069414 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +133.06531 2250340 "Theoretical m/z 133.064798, Mass diff 0.001 (3.85 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-3H]+, Rule of HR True" +134.07285 5007071 "Theoretical m/z 134.072623, Mass diff 0 (1.69 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-2H]+, Rule of HR False" +141.07028 4802710 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +153.07043 578116 "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9" +155.06065 601649 +157.06509 3489445 "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O" +170.07298 834102 +181.06517 682957 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" +185.05991 13867037 "Theoretical m/z 185.059711, Mass diff 0 (1.07 ppm), SMILES OC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C12H10O2-H]+, Rule of HR True" +186.06801 602621 +194.07315 653455 "Theoretical m/z 194.073165, Mass diff -0.001 (0 ppm), Formula C14H10O" +199.07576 804230 "Theoretical m/z 199.075351, Mass diff 0 (2.05 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(OC)C=C2, Annotation [C13H12O2-H]+, Rule of HR True" + +NAME: Mepronil +SCANNUMBER: 5448 +RETENTIONTIME: 6.63015 +PRECURSORMZ: 270.1492 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H19NO2 +INCHIKEY: BCTQJXQXJVLSIG-UHFFFAOYSA-N +INCHI: +SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 8 +91.05465 4818532 "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +107.04936 268915 "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O-H]+, Rule of HR True" +108.0449 232011 "Theoretical m/z 108.044391, Mass diff 0.001 (4.71 ppm), SMILES OC1=CC=CC(N)=C1, Annotation [C6H7NO-H]+, Rule of HR True" +109.0651 1528311 "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O+H]+, Rule of HR True" +111.04436 177960 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" +119.04979 16405699 "Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O" +119.0592 353581 +136.03949 166339 "Theoretical m/z 136.03931, Mass diff 0 (1.32 ppm), SMILES OC=NC=1C=CC=C(O)C1, Annotation [C7H7NO2-H]+, Rule of HR True" + +NAME: Spiroxamine_2 +SCANNUMBER: 3190 +RETENTIONTIME: 4.628222 +PRECURSORMZ: 298.2747 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H35NO2 +INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N +INCHI: +SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 4 +100.11219 10585697 "Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True" +102.09142 415934 "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True" +126.12786 286929 "Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True" +144.13857 10367585 "Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True" + +NAME: Tebufenpyrad +SCANNUMBER: 8797 +RETENTIONTIME: 7.223254 +PRECURSORMZ: 334.1692 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H24N3OCl +INCHIKEY: ZZYSLNWGKKDOML-UHFFFAOYSA-N +INCHI: +SMILES: CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 17 +90.01088 682936 "Theoretical m/z 90.010502, Mass diff 0 (4.2 ppm), SMILES ClC=CNC, Annotation [C3H6ClN-H]+, Rule of HR True" +91.05441 694638 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +105.0702 2926113 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.08593 482744 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" +117.02172 17275010 "Theoretical m/z 117.021398, Mass diff 0 (2.75 ppm), SMILES ClC=1C=NN(C1)C, Annotation [C4H5ClN2+H]+, Rule of HR True" +117.06997 1213127 "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True" +119.0857 4335492 "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True" +130.02946 271510 "Theoretical m/z 130.029221, Mass diff 0 (1.84 ppm), SMILES ClC1=CNN=C1CC, Annotation [C5H7ClN2]+, Rule of HR False" +131.08559 179894 "Theoretical m/z 131.085519, Mass diff 0 (0.54 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True" +132.09351 4494128 "Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False" +145.05318 15327344 "Theoretical m/z 145.052702, Mass diff 0 (3.3 ppm), SMILES ClC1=CN(N=C1CC)C, Annotation [C6H9ClN2+H]+, Rule of HR True" +145.10149 224176 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13" +147.11679 8812113 "Theoretical m/z 147.116825, Mass diff 0 (0.24 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True" +171.03239 1499108 "Theoretical m/z 171.031971, Mass diff 0 (2.45 ppm), SMILES O=CC1=C(Cl)C(=NN1C)CC, Annotation [C7H9ClN2O-H]+, Rule of HR True" +188.05853 456215 "Theoretical m/z 188.058515, Mass diff 0 (0.08 ppm), SMILES O=C(N)C1=C(Cl)C(=NN1C)CC, Annotation [C7H10ClN3O+H]+, Rule of HR True" +200.05861 396435 "Theoretical m/z 200.058521, Mass diff 0 (0.45 ppm), SMILES O=C(NC)C1=C(Cl)C(=NN1C)CC, Annotation [C8H12ClN3O-H]+, Rule of HR True" +334.16821 933979 "Theoretical m/z 334.168074, Mass diff 0 (0.41 ppm), SMILES O=C(NCC1=CC=C(C=C1)C(C)(C)C)C2=C(Cl)C(=NN2C)CC, Annotation [C18H24ClN3O+H]+, Rule of HR True" + +NAME: Terbumeton_1 +SCANNUMBER: 2214 +RETENTIONTIME: 3.185351 +PRECURSORMZ: 226.1667 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H19N5O +INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N +INCHI: +SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 16 +85.05116 254026 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" +85.07622 1248785 "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True" +86.03511 7693232 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O" +96.05572 2045746 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True" +97.03974 2776563 "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True" +99.06665 1175450 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4" +100.05066 9824308 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True" +110.04619 496522 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" +110.0716 223643 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3" +114.06643 4195590 "Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True" +128.08185 3094754 "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True" +138.07761 783556 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True" +142.07253 19868644 "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True" +168.0881 278497 "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True" +170.10394 12296676 "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True" +184.11964 1858746 "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True" + +NAME: Terbumeton_2 +SCANNUMBER: 2376 +RETENTIONTIME: 3.288845 +PRECURSORMZ: 226.1663 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H19N5O +INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N +INCHI: +SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 22 +85.05116 203704 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" +85.07622 1795800 "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True" +86.03511 4360152 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O" +96.05572 3992152 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True" +97.03974 3296917 "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True" +99.06665 489124 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4" +100.05066 11922340 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True" +110.04619 311190 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" +110.0716 143123 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3" +113.0825 152844 "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True" +114.06643 5615716 "Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True" +125.0461 170765 "Theoretical m/z 125.045787, Mass diff 0 (2.5 ppm), SMILES N=C1N=CNC(=N1)OC, Annotation [C4H6N4O-H]+, Rule of HR True" +127.09787 169642 "Theoretical m/z 127.098371, Mass diff 0 (0 ppm), Formula C5H11N4" +128.08185 4145137 "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True" +129.0112 167032 +138.07761 953215 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True" +142.07253 8482599 "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True" +153.07755 208846 "Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES N1=CNC(=NC1=NCC)OC, Annotation [C6H10N4O-H]+, Rule of HR True" +168.0881 343548 "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True" +170.10394 12923365 "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True" +184.11964 137608 "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True" +226.16615 243943 "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(N=C(NC1OC)NC(C)(C)C)=NCC, Annotation [C10H19N5O+H]+, Rule of HR True" + +NAME: Triadimefon +SCANNUMBER: 4753 +RETENTIONTIME: 6.495691 +PRECURSORMZ: 294.101 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H16N3O2Cl +INCHIKEY: WURBVZBTWMNKQT-ZDUSSCGKSA-N +INCHI: +SMILES: O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 34 +91.05441 220380 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +93.03366 110759 "Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True" +94.04145 226678 "Theoretical m/z 94.041314, Mass diff 0 (1.45 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False" +95.04928 293143 "Theoretical m/z 95.049139, Mass diff 0 (1.48 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" +98.99973 2161492 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +103.03109 47635 "Theoretical m/z 103.031453, Mass diff 0 (0 ppm), Formula C5H8Cl" +105.04505 158971 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" +107.04936 77343 "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O" +109.0651 56624 "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O" +110.03504 91263 "Theoretical m/z 110.034885, Mass diff 0 (1.41 ppm), SMILES O=CCN1N=CN=C1, Annotation [C4H5N3O-H]+, Rule of HR True" +110.99978 78358 "Theoretical m/z 110.999607, Mass diff 0 (1.56 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl-H]+, Rule of HR True" +111.04436 239293 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" +113.0154 1133437 "Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True" +119.04944 129126 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O" +119.06059 60561 "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2" +120.05734 170448 "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O" +121.03985 123630 "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O" +125.01533 88037 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" +126.99488 4331208 "Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True" +127.03099 234800 "Theoretical m/z 127.031453, Mass diff 0 (0 ppm), Formula C7H8Cl" +129.01041 2984985 "Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True" +133.10155 53571 "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13" +137.01562 52817 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" +139.00583 1903109 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" +141.0105 4051184 "Theoretical m/z 141.010166, Mass diff 0 (2.37 ppm), SMILES ClC1=CC=C(OC)C=C1, Annotation [C7H7ClO-H]+, Rule of HR True" +146.07265 75724 "Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O" +147.08089 154110 "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O" +155.02592 1609516 "Theoretical m/z 155.026368, Mass diff 0 (0 ppm), Formula C8H8ClO" +159.02092 270169 "Theoretical m/z 159.021282, Mass diff 0 (0 ppm), Formula C7H8ClO2" +161.09631 105167 "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O" +173.50877 58953 +175.07544 124355 "Theoretical m/z 175.075905, Mass diff 0 (0 ppm), Formula C11H11O2" +190.09877 46793 "Theoretical m/z 190.098837, Mass diff 0 (0.35 ppm), SMILES O=C(COC=1C=CC=CC1)C(C)(C)C, Annotation [C12H16O2-2H]+, Rule of HR False" +197.073 124633 "Theoretical m/z 197.073318, Mass diff 0 (0 ppm), Formula C11H14ClO" + +NAME: Trifloxystrobin +SCANNUMBER: 8085 +RETENTIONTIME: 7.117416 +PRECURSORMZ: 409.1378 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C20H19N2O4F3 +INCHIKEY: ONCZDRURRATYFI-UHFFFAOYSA-N +INCHI: +SMILES: CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 20 +89.03905 311273 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05465 552137 "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +105.07049 281496 "Theoretical m/z 105.070425, Mass diff -0.001 (0 ppm), Formula C8H9" +116.05004 3644672 "Theoretical m/z 116.049478, Mass diff 0.001 (4.84 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-3H]+, Rule of HR True" +117.05774 1059431 "Theoretical m/z 117.057303, Mass diff 0 (3.73 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-2H]+, Rule of HR False" +118.06553 996646 "Theoretical m/z 118.065128, Mass diff 0 (3.41 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-H]+, Rule of HR True" +119.04944 261371 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O" +130.06567 752094 "Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N" +131.07352 3968814 "Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N" +132.04504 549533 "Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True" +132.08128 1313192 "Theoretical m/z 132.081324, Mass diff -0.001 (0 ppm), Formula C9H10N" +134.06033 476020 "Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True" +145.02644 9201794 "Theoretical m/z 145.025959, Mass diff 0 (3.32 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True" +146.06033 1786913 "Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-3H]+, Rule of HR True" +147.06844 435652 "Theoretical m/z 147.067862, Mass diff 0.001 (3.93 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-2H]+, Rule of HR False" +161.0475 625467 +163.03706 449951 "Theoretical m/z 163.037074, Mass diff -0.001 (0 ppm), Formula C7H6F3O" +173.03255 3885334 "Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2" +186.05302 16153518 "Theoretical m/z 186.052509, Mass diff 0.001 (2.75 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)C, Annotation [C9H8F3N-H]+, Rule of HR True" +206.08214 362046 "Theoretical m/z 206.081165, Mass diff 0.001 (4.73 ppm), SMILES O=C(OC)C(=NOC)C=1C=CC=CC1C, Annotation [C11H13NO3-H]+, Rule of HR True" + +NAME: Zoxamide +SCANNUMBER: 7511 +RETENTIONTIME: 7.042906 +PRECURSORMZ: 336.0327 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H16Cl3NO2 +INCHIKEY: SOUGWDPPRBKJEX-AWEZNQCLSA-N +INCHI: +SMILES: CCC(C(=O)CCl)(N=C(c1cc(Cl)c(c(c1)Cl)C)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 7 +122.99966 189624 "Theoretical m/z 122.999605, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True" +158.97681 2350836 "Theoretical m/z 158.976276, Mass diff 0.001 (3.36 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2-H]+, Rule of HR True" +160.99211 84080 "Theoretical m/z 160.991926, Mass diff 0 (1.14 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2+H]+, Rule of HR True" +176.98717 132424 "Theoretical m/z 176.986845, Mass diff 0 (1.84 ppm), SMILES ClC=1C=C(Cl)C=C(C1)CO, Annotation [C7H6Cl2O+H]+, Rule of HR True" +186.97179 7551578 "Theoretical m/z 186.971745, Mass diff -0.001 (0 ppm), Formula C8H5Cl2O" +186.98138 1310863 +203.99802 105210 "Theoretical m/z 203.99774, Mass diff 0 (1.37 ppm), SMILES ClC=1C=C(C=C(Cl)C1C)C(=N)O, Annotation [C8H7Cl2NO+H]+, Rule of HR True" + +NAME: Quinoxyfen +SCANNUMBER: 10658 +RETENTIONTIME: 7.693292 +PRECURSORMZ: 308.0046 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H8NOCl2F +INCHIKEY: WRPIRSINYZBGPK-UHFFFAOYSA-N +INCHI: +SMILES: Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 28 +113.04024 951160 "Theoretical m/z 113.039717, Mass diff 0.001 (4.63 ppm), SMILES FC1=CC=C(O)C=C1, Annotation [C6H5FO+H]+, Rule of HR True" +123.00003 519051 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" +123.03591 2234640 +133.05254 505534 "Theoretical m/z 133.052764, Mass diff 0 (0 ppm), Formula C8H7NO" +150.01109 1173838 "Theoretical m/z 150.011052, Mass diff -0.001 (0 ppm), Formula C8H5ClN" +162.01112 4388227 "Theoretical m/z 162.010502, Mass diff 0.001 (3.82 ppm), SMILES ClC1=CC=C2C=CC=NC2=C1, Annotation [C9H6ClN-H]+, Rule of HR True" +168.02145 1536952 "Theoretical m/z 168.021617, Mass diff 0 (0 ppm), Formula C8H7ClNO" +178.01723 957090 +183.97221 586345 "Theoretical m/z 183.972079, Mass diff -0.001 (0 ppm), Formula C8H4Cl2N" +184.97952 1042789 "Theoretical m/z 184.979417, Mass diff -0.001 (0 ppm), Formula C11H2ClO" +196.98022 34758736 "Theoretical m/z 196.979356, Mass diff 0.001 (4.39 ppm), SMILES ClC1=CC(Cl)=C2C=CC=NC2=C1, Annotation [C9H5Cl2N]+, Rule of HR False" +209.06372 991608 +210.0717 743797 "Theoretical m/z 210.071903, Mass diff 0 (0 ppm), Formula C14H9FN" +212.97452 543051 +213.98238 16892596 "Theoretical m/z 213.982099, Mass diff 0 (1.31 ppm), SMILES ClC=1C=C(Cl)C2=C(O)C=CN=C2C1, Annotation [C9H5Cl2NO+H]+, Rule of HR True" +217.02182 350576 "Theoretical m/z 217.022031, Mass diff 0 (0 ppm), Formula C13H7ClF" +219.02536 368183 "Theoretical m/z 219.024618, Mass diff -0.001 (0 ppm), Formula C15H4FO" +225.03487 908834 +237.05934 2476225 +238.06659 390133 "Theoretical m/z 238.066272, Mass diff 0 (1.33 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=CC=CC32)C=C1, Annotation [C15H10FNO-H]+, Rule of HR True" +244.03317 3467599 "Theoretical m/z 244.03293, Mass diff -0.001 (0 ppm), Formula C14H8ClFN" +245.04095 5069296 +253.02917 653474 +254.03786 417640 "Theoretical m/z 254.036716, Mass diff 0.001 (4.5 ppm), SMILES ClC=1C=CC=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H10ClNO-H]+, Rule of HR True" +272.02798 14312807 "Theoretical m/z 272.027301, Mass diff 0.001 (2.49 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=CC32)C=C1, Annotation [C15H9ClFNO-H]+, Rule of HR True" +280.00934 1380984 "Theoretical m/z 280.009608, Mass diff 0 (0 ppm), Formula C14H9Cl2FN" +287.99789 1053238 "Theoretical m/z 287.99776, Mass diff 0 (0.45 ppm), SMILES ClC=1C=C(Cl)C=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H9Cl2NO-H]+, Rule of HR True" +308.00415 16622164 "Theoretical m/z 308.003981, Mass diff 0 (0.55 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=C(Cl)C32)C=C1, Annotation [C15H8Cl2FNO+H]+, Rule of HR True" + +NAME: Rotenone +SCANNUMBER: 10564 +RETENTIONTIME: 7.674882 +PRECURSORMZ: 395.1498 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C23H22O6 +INCHIKEY: JUVIOZPCNVVQFO-NDXORKPFSA-N +INCHI: +SMILES: COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 118 +91.05441 20240 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +94.04169 8976 "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False" +95.04953 15733 "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" +96.05724 5644 "Theoretical m/z 96.057515, Mass diff 0 (0 ppm), Formula C6H8O" +103.05439 9409 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.04505 12948 +105.0702 18947 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.04936 14407 "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True" +108.05726 28276 "Theoretical m/z 108.056969, Mass diff 0 (2.69 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O]+, Rule of HR False" +109.0651 27746 "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O+H]+, Rule of HR True" +115.05464 7748 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +118.04178 6690 "Theoretical m/z 118.041319, Mass diff 0 (3.9 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-2H]+, Rule of HR False" +119.04944 11358 "Theoretical m/z 119.049144, Mass diff 0 (2.48 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-H]+, Rule of HR True" +119.0857 16350 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +121.06523 31422 "Theoretical m/z 121.064794, Mass diff 0 (3.6 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O+H]+, Rule of HR True" +122.03665 11422 "Theoretical m/z 122.036231, Mass diff 0 (3.44 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-2H]+, Rule of HR False" +123.04434 5563 "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-H]+, Rule of HR True" +124.05232 66924 "Theoretical m/z 124.051881, Mass diff 0 (3.54 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2]+, Rule of HR False" +125.05998 10770 "Theoretical m/z 125.059706, Mass diff 0 (2.19 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2+H]+, Rule of HR True" +128.06239 12472 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.07021 21798 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +131.04935 9618 "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O" +132.05725 6374 "Theoretical m/z 132.057515, Mass diff 0 (0 ppm), Formula C9H8O" +133.02864 9569 "Theoretical m/z 133.028411, Mass diff 0 (1.72 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-5H]+, Rule of HR True" +133.06488 59218 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" +135.04427 48791 "Theoretical m/z 135.044061, Mass diff 0 (1.55 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-3H]+, Rule of HR True" +135.08092 12734 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O" +136.05228 31669 "Theoretical m/z 136.051886, Mass diff 0 (2.9 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-2H]+, Rule of HR False" +137.05997 22461 "Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-H]+, Rule of HR True" +139.07579 190263 "Theoretical m/z 139.075361, Mass diff 0 (3.08 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2+H]+, Rule of HR True" +141.07028 6275 "Theoretical m/z 141.069869, Mass diff 0 (2.91 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-5H]+, Rule of HR True" +142.07797 14608 +143.08594 13615 "Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-3H]+, Rule of HR True" +144.05733 5067 +145.0649 8486 "Theoretical m/z 145.064792, Mass diff 0 (0.74 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O-H]+, Rule of HR True" +147.04451 61525 "Theoretical m/z 147.044056, Mass diff 0 (3.09 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2-H]+, Rule of HR True" +147.08089 94625 "Theoretical m/z 147.080442, Mass diff 0 (3.04 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O+H]+, Rule of HR True" +148.0522 39063 "Theoretical m/z 148.051881, Mass diff 0 (2.16 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2]+, Rule of HR False" +149.02341 19610 "Theoretical m/z 149.023315, Mass diff 0 (0.64 ppm), SMILES OC1=CC=C(OC)C=C1OC, Annotation [C8H10O3-5H]+, Rule of HR True" +149.06003 21143 "Theoretical m/z 149.059706, Mass diff 0 (2.18 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2+H]+, Rule of HR True" +150.06783 16274 "Theoretical m/z 150.06808, Mass diff 0 (0 ppm), Formula C9H10O2" +151.03905 10391 "Theoretical m/z 151.038965, Mass diff 0 (0.57 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-3H]+, Rule of HR True" +151.07541 203001 "Theoretical m/z 151.075905, Mass diff 0 (0 ppm), Formula C9H11O2" +152.04688 7942 "Theoretical m/z 152.04679, Mass diff 0 (0.59 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-2H]+, Rule of HR False" +152.06248 13044 +153.05467 9160 "Theoretical m/z 153.054615, Mass diff 0 (0.36 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-H]+, Rule of HR True" +155.0705 50109 "Theoretical m/z 155.070265, Mass diff 0 (1.52 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3+H]+, Rule of HR True" +155.08604 5247 "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11" +157.06509 11481 "Theoretical m/z 157.064798, Mass diff 0 (1.86 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O-3H]+, Rule of HR True" +157.10156 7250 "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13" +159.0446 58047 "Theoretical m/z 159.044061, Mass diff 0.001 (3.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-3H]+, Rule of HR True" +160.05222 12860 "Theoretical m/z 160.051886, Mass diff 0 (2.09 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-2H]+, Rule of HR False" +161.02338 80194 "Theoretical m/z 161.023324, Mass diff 0 (0.35 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-3H]+, Rule of HR True" +161.0601 108267 "Theoretical m/z 161.059711, Mass diff 0 (2.41 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-H]+, Rule of HR True" +161.09631 10911 "Theoretical m/z 161.096098, Mass diff 0 (1.32 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O+H]+, Rule of HR True" +162.0676 99660 "Theoretical m/z 162.067536, Mass diff 0 (0.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2]+, Rule of HR False" +163.03929 24087 "Theoretical m/z 163.038974, Mass diff 0 (1.94 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-H]+, Rule of HR True" +163.07561 12092 "Theoretical m/z 163.075361, Mass diff 0 (1.53 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2+H]+, Rule of HR True" +164.04738 8000 "Theoretical m/z 164.046795, Mass diff 0.001 (3.57 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-4H]+, Rule of HR False" +165.05518 11042 "Theoretical m/z 165.05462, Mass diff 0.001 (3.39 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-3H]+, Rule of HR True" +165.06599 31937 +165.09103 67666 "Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES O(C1=CC=C2C(OCCC2)=C1)C, Annotation [C10H12O2+H]+, Rule of HR True" +167.03391 16070 "Theoretical m/z 167.034434, Mass diff 0 (0 ppm), Formula C8H7O4" +167.07042 68033 "Theoretical m/z 167.07027, Mass diff 0 (0.9 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-H]+, Rule of HR True" +167.08607 14650 +169.06497 20549 "Theoretical m/z 169.064788, Mass diff 0 (1.08 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-5H]+, Rule of HR True" +170.07298 47466 +171.0444 8000 "Theoretical m/z 171.044061, Mass diff 0 (1.98 ppm), SMILES O=CC1=CC=C2OC(C=C)CC2=C1, Annotation [C11H10O2-3H]+, Rule of HR True" +171.08104 35499 "Theoretical m/z 171.080438, Mass diff 0.001 (3.52 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-3H]+, Rule of HR True" +173.06004 17137 "Theoretical m/z 173.059701, Mass diff 0 (1.96 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-3H]+, Rule of HR True" +174.06767 6932 "Theoretical m/z 174.067526, Mass diff 0 (0.83 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-2H]+, Rule of HR False" +175.03938 17059 "Theoretical m/z 175.038975, Mass diff 0 (2.31 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-7H]+, Rule of HR True" +175.07544 21766 "Theoretical m/z 175.075351, Mass diff 0 (0.51 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-H]+, Rule of HR True" +176.04684 21189 "Theoretical m/z 176.046801, Mass diff 0 (0.22 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-6H]+, Rule of HR False" +177.05479 232262 "Theoretical m/z 177.054626, Mass diff 0 (0.93 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-5H]+, Rule of HR True" +178.05867 5911 +178.0625 25475 "Theoretical m/z 178.062451, Mass diff 0 (0.28 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-4H]+, Rule of HR False" +179.07047 162479 "Theoretical m/z 179.070276, Mass diff 0 (1.09 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-3H]+, Rule of HR True" +181.04948 12121 "Theoretical m/z 181.050084, Mass diff 0 (0 ppm), Formula C9H9O4" +183.08076 4979 "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O" +185.05991 48654 "Theoretical m/z 185.059701, Mass diff 0 (1.13 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2-3H]+, Rule of HR True" +185.09641 26209 "Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O" +187.03905 10827 "Theoretical m/z 187.038965, Mass diff 0 (0.46 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-3H]+, Rule of HR True" +188.04747 5292 +189.05499 13091 "Theoretical m/z 189.054615, Mass diff 0 (1.99 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-H]+, Rule of HR True" +189.09126 53174 "Theoretical m/z 189.091001, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2+H]+, Rule of HR True" +191.07039 460509 "Theoretical m/z 191.070276, Mass diff 0 (0.6 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-3H]+, Rule of HR True" +192.07661 134602 +192.07805 420800 +193.04977 5384 "Theoretical m/z 193.049539, Mass diff 0 (1.2 ppm), SMILES OC=1C=C2C(OCC(O)C2)=CC1OC, Annotation [C10H12O4-3H]+, Rule of HR True" +193.0865 52606 "Theoretical m/z 193.085926, Mass diff 0.001 (2.97 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-H]+, Rule of HR True" +195.08057 343831 "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O" +197.05963 10859 "Theoretical m/z 197.059712, Mass diff 0 (0.42 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-7H]+, Rule of HR True" +198.06796 244073 "Theoretical m/z 198.067537, Mass diff 0 (2.13 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-6H]+, Rule of HR False" +199.07576 11375 "Theoretical m/z 199.075362, Mass diff 0 (2 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-5H]+, Rule of HR True" +201.09085 5454 "Theoretical m/z 201.091012, Mass diff 0 (0.81 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-3H]+, Rule of HR True" +203.07065 271508 "Theoretical m/z 203.07027, Mass diff 0 (1.87 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1O, Annotation [C12H12O3-H]+, Rule of HR True" +205.0499 11121 "Theoretical m/z 205.049529, Mass diff 0 (1.81 ppm), SMILES O=CC(C=1C=C(OC)C(OC)=CC1O)C, Annotation [C11H14O4-5H]+, Rule of HR True" +211.07547 11767 "Theoretical m/z 211.075352, Mass diff 0 (0.56 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-7H]+, Rule of HR True" +213.05545 8031 "Theoretical m/z 213.05462, Mass diff 0.001 (3.9 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OCC1, Annotation [C13H12O3-3H]+, Rule of HR True" +213.09134 496635 "Theoretical m/z 213.091003, Mass diff 0 (1.58 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-5H]+, Rule of HR True" +219.06538 18652 "Theoretical m/z 219.065179, Mass diff 0 (0.92 ppm), SMILES O=CC1C2=CC(OC)=C(OC)C=C2OCC1, Annotation [C12H14O4-3H]+, Rule of HR True" +220.07301 15899 +223.07542 20667 "Theoretical m/z 223.075352, Mass diff 0 (0.3 ppm), SMILES O=C(C1=CC=C2OC(C(=C)C)CC2=C1)CCC, Annotation [C15H18O2-7H]+, Rule of HR True" +226.06303 9493 "Theoretical m/z 226.062451, Mass diff 0.001 (2.56 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-4H]+, Rule of HR False" +229.08595 8069 "Theoretical m/z 229.085926, Mass diff 0 (0.11 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-H]+, Rule of HR True" +241.08595 34858 "Theoretical m/z 241.085916, Mass diff 0 (0.14 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1, Annotation [C15H16O3-3H]+, Rule of HR True" +309.07611 9652 "Theoretical m/z 309.075738, Mass diff 0 (1.2 ppm), SMILES O=C1C=2C=CC=CC2OC3COC4=CC(OC)=C(OC)C=C4C13, Annotation [C18H16O5-3H]+, Rule of HR True" +319.09708 7916 "Theoretical m/z 319.097034, Mass diff -0.001 (0 ppm), Formula C20H15O4" +321.11215 19786 "Theoretical m/z 321.112684, Mass diff 0 (0 ppm), Formula C20H17O4" +331.09756 10399 "Theoretical m/z 331.09649, Mass diff 0.001 (3.23 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-3H]+, Rule of HR True" +333.11328 6140 "Theoretical m/z 333.11214, Mass diff 0.001 (3.42 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-H]+, Rule of HR True" +334.08463 6723 +335.12769 6532 "Theoretical m/z 335.12779, Mass diff 0 (0.3 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4+H]+, Rule of HR True" +337.1073 11225 "Theoretical m/z 337.107049, Mass diff 0 (0.74 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C20H20O5-3H]+, Rule of HR True" +347.091 7782 "Theoretical m/z 347.091394, Mass diff 0 (1.13 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-3H]+, Rule of HR True" +349.10764 9303 "Theoretical m/z 349.107044, Mass diff 0.001 (1.71 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-H]+, Rule of HR True" +377.13797 5836 "Theoretical m/z 377.13836, Mass diff 0 (1.03 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C23H24O5-3H]+, Rule of HR True" + +NAME: Secbumeton_1 +SCANNUMBER: 2214 +RETENTIONTIME: 3.185351 +PRECURSORMZ: 226.1667 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H19N5O +INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N +INCHI: +SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 16 +85.05116 254026 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" +85.07622 1248785 "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True" +86.03511 7693232 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O" +96.05572 2045746 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True" +97.03974 2776563 "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True" +99.06665 1175450 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4" +100.05066 9824308 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True" +110.04619 496522 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" +110.0716 223643 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3" +114.06643 4195590 "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True" +128.08185 3094754 "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True" +138.07761 783556 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True" +142.07253 19868644 "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True" +168.0881 278497 "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True" +170.10394 12296676 "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True" +184.11964 1858746 "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True" + +NAME: Secbumeton_2 +SCANNUMBER: 2376 +RETENTIONTIME: 3.288845 +PRECURSORMZ: 226.1663 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H19N5O +INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N +INCHI: +SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 22 +85.05116 203704 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" +85.07622 1795800 "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True" +86.03511 4360152 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O" +96.05572 3992152 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True" +97.03974 3296917 "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True" +99.06665 489124 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4" +100.05066 11922340 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True" +110.04619 311190 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" +110.0716 143123 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3" +113.0825 152844 "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=C(N)NC=NCC, Annotation [C4H10N4-H]+, Rule of HR True" +114.06643 5615716 "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True" +125.0461 170765 "Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(OC)NCN1, Annotation [C4H8N4O-3H]+, Rule of HR True" +127.09787 169642 "Theoretical m/z 127.097822, Mass diff 0 (0.38 ppm), SMILES N1=CNCNC1=NCC, Annotation [C5H10N4+H]+, Rule of HR True" +128.08185 4145137 "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True" +129.0112 167032 +138.07761 953215 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True" +142.07253 8482599 "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True" +153.07755 208846 "Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True" +168.0881 343548 "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True" +170.10394 12923365 "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True" +184.11964 137608 "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True" +226.16615 243943 "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NCC)NC(=NC(C)CC)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True" + +NAME: Spiroxamine_1 +SCANNUMBER: 3100 +RETENTIONTIME: 4.508498 +PRECURSORMZ: 298.2746 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H35NO2 +INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N +INCHI: +SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 4 +100.11219 3396827 "Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True" +102.09142 137060 "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True" +126.12786 85740 "Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True" +144.13857 3215019 "Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True" + +NAME: Acibenzolar-S-methyl +SCANNUMBER: 6504 +RETENTIONTIME: 7.209623 +PRECURSORMZ: 210.9997 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C8H6N2OS2 +INCHIKEY: UELITFHSCLAHKR-UHFFFAOYSA-N +INCHI: +SMILES: CSC(=O)c1cccc2c1snn2 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 19 +90.96726 85952 "Theoretical m/z 90.967617, Mass diff 0 (0 ppm), Formula C2H3S2" +91.05441 657143 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +95.04928 118440 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" +96.00319 401311 +104.02592 176500 "Theoretical m/z 104.025664, Mass diff 0 (2.46 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O-2H]+, Rule of HR False" +105.04505 89136 "Theoretical m/z 105.044727, Mass diff 0 (3.08 ppm), SMILES N=NC=1C=CC=CC1, Annotation [C6H6N2-H]+, Rule of HR True" +106.99528 418903 "Theoretical m/z 106.994996, Mass diff 0 (2.65 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-3H]+, Rule of HR True" +108.00302 780675 +109.0107 470651 "Theoretical m/z 109.010646, Mass diff 0 (0.49 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True" +111.02646 108320 "Theoretical m/z 111.026297, Mass diff 0 (1.47 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S+H]+, Rule of HR True" +121.01091 958564 "Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S" +122.01855 285730 +134.99037 663158 "Theoretical m/z 134.989908, Mass diff 0 (3.43 ppm), SMILES O=C(S)C=1C=CC=CC1, Annotation [C7H6OS-3H]+, Rule of HR True" +135.99904 120240 +136.00926 5947453 +139.97499 2000969 +152.98305 216362 "Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2" +167.97003 464522 +210.99977 327401 "Theoretical m/z 210.999433, Mass diff 0 (1.6 ppm), SMILES O=C(SC)C1=CC=CC=2N=NSC21, Annotation [C8H6N2OS2+H]+, Rule of HR True" + +NAME: Bupirimate +SCANNUMBER: 3267 +RETENTIONTIME: 6.076324 +PRECURSORMZ: 317.1649 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H24N4O3S +INCHIKEY: DSKJPMWIHSOYEA-UHFFFAOYSA-N +INCHI: +SMILES: CCCCc1c(C)[nH]c(=NCC)nc1OS(=O)(=O)N(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 55 +86.07153 235598 "Theoretical m/z 86.07127, Mass diff 0 (3.02 ppm), SMILES N(=C(N)N)CC, Annotation [C3H9N3-H]+, Rule of HR True" +93.07003 108137 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +95.06072 255743 "Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2" +95.08585 244503 "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True" +96.04461 1438629 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO" +96.08099 127976 "Theoretical m/z 96.080774, Mass diff 0 (2.25 ppm), SMILES NC=CCCCC, Annotation [C6H13N-3H]+, Rule of HR True" +97.03999 368735 "Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True" +98.06032 1406789 "Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO" +107.07314 137145 "Theoretical m/z 107.073499, Mass diff 0 (0 ppm), Formula C7H9N" +108.01175 7604676 "Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True" +109.0761 227922 "Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True" +110.06014 169356 "Theoretical m/z 110.060042, Mass diff 0 (0.89 ppm), SMILES N=C(O)CCCCC, Annotation [C6H13NO-5H]+, Rule of HR True" +110.0716 162792 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3" +110.09671 354193 "Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True" +120.081 147452 "Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True" +122.07138 411681 "Theoretical m/z 122.071273, Mass diff 0 (0.88 ppm), SMILES N(=C)C(=NCC)NCC, Annotation [C6H13N3-5H]+, Rule of HR True" +122.09673 123475 "Theoretical m/z 122.096422, Mass diff 0 (2.53 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True" +123.05569 195728 "Theoretical m/z 123.055838, Mass diff 0 (0 ppm), Formula C6H7N2O" +123.09197 115035 "Theoretical m/z 123.091676, Mass diff 0 (2.39 ppm), SMILES N(=CNC(=CC)C)CC, Annotation [C7H14N2-3H]+, Rule of HR True" +124.06344 181991 +136.0872 149699 "Theoretical m/z 136.086918, Mass diff 0 (2.08 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3-H]+, Rule of HR True" +137.05867 120788 +137.09485 160672 +138.06628 1098460 "Theoretical m/z 138.066192, Mass diff 0 (0.64 ppm), SMILES OC=NC(=NCC)NCC, Annotation [C6H13N3O-5H]+, Rule of HR True" +138.09154 233604 "Theoretical m/z 138.091333, Mass diff 0 (1.5 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-3H]+, Rule of HR True" +138.10286 398553 "Theoretical m/z 138.102568, Mass diff 0 (2.12 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3+H]+, Rule of HR True" +139.07446 1057776 +139.12334 148466 "Theoretical m/z 139.122974, Mass diff 0 (2.63 ppm), SMILES N=CNC(=CCCCC)C, Annotation [C8H16N2-H]+, Rule of HR True" +140.10709 5071826 "Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True" +148.08701 244501 "Theoretical m/z 148.086923, Mass diff 0 (0.59 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-3H]+, Rule of HR True" +150.10286 2737236 "Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True" +151.07442 131788 +151.11079 210989 +151.12326 149447 "Theoretical m/z 151.122974, Mass diff 0 (1.89 ppm), SMILES N1=CC(=C(NC1)C)CCCC, Annotation [C9H16N2-H]+, Rule of HR True" +152.08211 600122 "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True" +164.08234 442472 "Theoretical m/z 164.081842, Mass diff 0 (3.04 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-3H]+, Rule of HR True" +165.08989 1444691 +165.10242 2298446 "Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES OC1=NCNC(=C1CCCC)C, Annotation [C9H16N2O-3H]+, Rule of HR True" +166.09755 10809536 "Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-H]+, Rule of HR True" +167.10577 1006139 +179.12965 335810 "Theoretical m/z 179.129671, Mass diff -0.001 (0 ppm), Formula C9H15N4" +180.11362 538952 "Theoretical m/z 180.113132, Mass diff 0 (2.71 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O-H]+, Rule of HR True" +180.14995 435438 "Theoretical m/z 180.149519, Mass diff 0 (2.39 ppm), SMILES N1=CC(=CNC1=NCC)CCCC, Annotation [C10H17N3+H]+, Rule of HR True" +182.12912 1149384 "Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True" +191.11787 124435 "Theoretical m/z 191.117889, Mass diff 0 (0.1 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-5H]+, Rule of HR True" +192.14951 246681 "Theoretical m/z 192.149524, Mass diff 0 (0.07 ppm), SMILES N1=CC(=C(NC1=NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True" +193.13402 1395706 "Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True" +194.12903 1925937 "Theoretical m/z 194.128788, Mass diff 0 (1.25 ppm), SMILES OC1=NC(=NCC)NC=C1CCCC, Annotation [C10H17N3O-H]+, Rule of HR True" +208.14435 1874942 "Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O-H]+, Rule of HR True" +209.17653 127377 "Theoretical m/z 209.176622, Mass diff 0 (0 ppm), Formula C11H21N4" +210.15997 6891096 "Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True" +224.17574 413548 "Theoretical m/z 224.176287, Mass diff 0 (0 ppm), Formula C12H22N3O" +237.20732 1204267 "Theoretical m/z 237.207922, Mass diff 0 (0 ppm), Formula C13H25N4" +262.08615 349666 +272.10626 143082 "Theoretical m/z 272.106342, Mass diff 0 (0.3 ppm), SMILES O=S(=O)OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O3S-H]+, Rule of HR True" + +NAME: Buprofezin +SCANNUMBER: 5627 +RETENTIONTIME: 7.028851 +PRECURSORMZ: 306.1638 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H23N3OS +INCHIKEY: PRLVTUNWOQKEAI-UHFFFAOYSA-N +INCHI: +SMILES: CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 7 +86.06017 3955916 "Theoretical m/z 86.060039, Mass diff 0 (1.52 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-H]+, Rule of HR True" +95.04928 722739 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" +102.03746 765607 "Theoretical m/z 102.037197, Mass diff 0 (2.58 ppm), SMILES SC=NC(C)C, Annotation [C4H9NS-H]+, Rule of HR True" +102.99629 1020337 "Theoretical m/z 102.996609, Mass diff 0 (0 ppm), Formula C2H3N2OS" +106.06516 49438552 "Theoretical m/z 106.065128, Mass diff 0 (0.3 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-H]+, Rule of HR True" +145.04333 786651 "Theoretical m/z 145.043008, Mass diff 0 (2.22 ppm), SMILES O=C(NCS)NC(C)C, Annotation [C5H12N2OS-3H]+, Rule of HR True" +208.05412 1036458 "Theoretical m/z 208.053907, Mass diff 0 (1.02 ppm), SMILES O=C1NC(=N)SCN1C=2C=CC=CC2, Annotation [C9H9N3OS+H]+, Rule of HR True" + +NAME: Carboxin +SCANNUMBER: 2650 +RETENTIONTIME: 5.514598 +PRECURSORMZ: 236.0745 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H13NO2S +INCHIKEY: GYSSRZJIHXQEHQ-UHFFFAOYSA-N +INCHI: +SMILES: OC(=Nc1ccccc1)C1=C(C)OCCS1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 21 +86.99005 83162 "Theoretical m/z 86.989915, Mass diff 0 (1.55 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True" +89.00569 35962 "Theoretical m/z 89.005565, Mass diff 0 (1.4 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-H]+, Rule of HR True" +92.0498 113299 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +93.0575 2928372 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" +94.06519 52720 +95.04928 67153 "Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES O(C(=CC)C)CC, Annotation [C6H12O-5H]+, Rule of HR True" +99.02643 59993 "Theoretical m/z 99.0263, Mass diff 0 (1.31 ppm), SMILES S(C=CC)CC, Annotation [C5H10S-3H]+, Rule of HR True" +104.04956 151593 "Theoretical m/z 104.049472, Mass diff 0 (0.84 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True" +105.04476 45581 +115.02152 31967 "Theoretical m/z 115.021213, Mass diff 0 (2.67 ppm), SMILES O1C(=CSCC1)C, Annotation [C5H8OS-H]+, Rule of HR True" +120.04463 57401 "Theoretical m/z 120.044391, Mass diff 0 (1.99 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" +124.02155 960327 "Theoretical m/z 124.021545, Mass diff 0 (0.04 ppm), SMILES N=CC(SCC)=CC, Annotation [C6H11NS-5H]+, Rule of HR True" +128.04956 63924 "Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True" +132.04463 580531 "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC(=NC=1C=CC=CC1)C, Annotation [C8H9NO-3H]+, Rule of HR True" +138.03711 35055 "Theoretical m/z 138.037745, Mass diff 0 (0 ppm), Formula C7H8NS" +143.01614 2499380 "Theoretical m/z 143.016675, Mass diff 0 (0 ppm), Formula C6H7O2S" +146.06033 163428 "Theoretical m/z 146.060047, Mass diff 0 (1.94 ppm), SMILES OC(=NC=1C=CC=CC1)C=C, Annotation [C9H9NO-H]+, Rule of HR True" +148.02174 69210 "Theoretical m/z 148.021539, Mass diff 0 (1.36 ppm), SMILES SCC=NC=1C=CC=CC1, Annotation [C8H9NS-3H]+, Rule of HR True" +162.03714 126130 "Theoretical m/z 162.037189, Mass diff 0 (0.3 ppm), SMILES SC(=C)C=NC=1C=CC=CC1, Annotation [C9H9NS-H]+, Rule of HR True" +165.02444 140508 +166.03207 97516 "Theoretical m/z 166.032108, Mass diff 0 (0.23 ppm), SMILES OC(=NC=1C=CC=CC1)CS, Annotation [C8H9NOS-H]+, Rule of HR True" + +NAME: Clethodim_1 +SCANNUMBER: 4128 +RETENTIONTIME: 6.687163 +PRECURSORMZ: 360.1401 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H26NO3ClS +INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N +INCHI: +SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 93 +89.0422 26517 "Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True" +91.05441 49957 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.04956 6055 +93.0575 11783 "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N" +93.07003 33788 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +94.06519 21009 +95.04928 65958 "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True" +95.0856 11343 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +96.04461 77264 "Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True" +98.06032 83926 "Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True" +103.05439 27407 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.04505 6981 +105.07019 30263 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +106.06516 86354 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" +107.04936 34964 "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O" +107.08563 8621 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" +108.0446 28107 "Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True" +108.08108 167346 "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N" +109.0651 32723 "Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True" +110.06014 31720 "Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True" +110.09671 12453 "Theoretical m/z 110.096974, Mass diff 0 (0 ppm), Formula C7H12N" +111.04435 12775 "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True" +111.06791 6651 +114.05498 7671 "Theoretical m/z 114.054958, Mass diff 0 (0.19 ppm), SMILES O=CC=C(NO)CC, Annotation [C5H9NO2-H]+, Rule of HR True" +114.0916 11353 "Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True" +115.0543 6778 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +117.05739 8001 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N" +117.06997 20495 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +118.06519 20951 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" +119.04944 18911 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O" +119.06059 9053 +119.0857 23128 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +120.04463 7579 "Theoretical m/z 120.044939, Mass diff 0 (0 ppm), Formula C7H6NO" +120.081 8457 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N" +121.06487 56724 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +122.06016 65198 "Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True" +122.09673 13384 "Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N" +123.04433 7289 "Theoretical m/z 123.044053, Mass diff 0 (2.25 ppm), SMILES O=CC(=CCC)C(=O)C, Annotation [C7H10O2-3H]+, Rule of HR True" +124.03934 5264 "Theoretical m/z 124.039306, Mass diff 0 (0.28 ppm), SMILES O=CC=C(NOC)CC, Annotation [C6H11NO2-5H]+, Rule of HR True" +124.07605 20748 "Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True" +127.02138 23658 "Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True" +128.06201 5671 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.07021 5839 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +131.0731 6698 "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N" +131.08559 5362 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" +132.08089 18560 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" +133.06488 10377 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" +133.10155 8105 "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13" +134.06033 147188 "Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO" +134.09659 13221 "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N" +135.08049 8346 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O" +136.03949 70010 "Theoretical m/z 136.039306, Mass diff 0 (1.35 ppm), SMILES O=CC(C(=O)C)=C(N)CC, Annotation [C7H11NO2-5H]+, Rule of HR True" +136.07568 371565 "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO" +136.11234 9112 "Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N" +137.05997 23108 "Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True" +138.05496 9422 "Theoretical m/z 138.054961, Mass diff 0 (0.01 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True" +138.09154 20890 "Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO" +144.08099 5145 "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N" +145.0649 6292 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" +146.06033 26112 "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO" +146.09634 7672 "Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N" +147.04402 77322 "Theoretical m/z 147.044547, Mass diff 0.001 (3.58 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False" +147.08089 12959 "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O" +148.0759 20412 "Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO" +149.04733 5916 +149.06003 102646 "Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True" +150.05499 6525 "Theoretical m/z 150.054961, Mass diff 0 (0.19 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-5H]+, Rule of HR True" +150.09151 15556 "Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO" +150.12804 6161 "Theoretical m/z 150.128275, Mass diff 0 (0 ppm), Formula C10H16N" +152.07053 18217 "Theoretical m/z 152.070611, Mass diff 0 (0.53 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True" +158.04488 6800 +160.07613 16467 "Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO" +160.11201 5212 "Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N" +161.0601 8950 "Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False" +161.09631 9597 "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O" +162.0554 6952 "Theoretical m/z 162.055503, Mass diff 0 (0 ppm), Formula C9H8NO2" +162.0914 19731 "Theoretical m/z 162.091889, Mass diff 0 (0 ppm), Formula C10H12NO" +163.06274 15231 "Theoretical m/z 163.062786, Mass diff 0 (0.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False" +164.07106 350022 "Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True" +164.10716 16374 "Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO" +166.08664 512799 "Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True" +166.12283 13211 "Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO" +167.09418 26398 "Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False" +173.50754 5344 +178.08673 16500 "Theoretical m/z 178.086252, Mass diff 0 (2.69 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-3H]+, Rule of HR True" +178.12309 12987 "Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO" +180.08443 5978 "Theoretical m/z 180.084695, Mass diff 0 (0 ppm), Formula C10H14NS" +180.10194 6844 "Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True" +190.1227 6425 "Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO" +192.10233 16067 "Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2" +206.11787 6696 "Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True" +212.11047 16431 "Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS" +240.10542 8682 "Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True" + +NAME: Clethodim_2 +SCANNUMBER: 7016 +RETENTIONTIME: 7.277172 +PRECURSORMZ: 360.1401 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H26NO3ClS +INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N +INCHI: +SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 68 +89.0422 98238 "Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True" +91.05464 171745 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +93.05774 38046 "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N" +93.07027 136004 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +94.06543 101832 "Theoretical m/z 94.065674, Mass diff 0 (0 ppm), Formula C6H8N" +95.04953 227900 "Theoretical m/z 95.049142, Mass diff 0 (4.08 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True" +95.08585 40869 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +96.04461 221541 "Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True" +98.06032 529705 "Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True" +103.05467 131256 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.07019 127685 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +106.06545 53082 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" +107.04936 136788 "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O" +107.08593 34588 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" +108.0446 65341 "Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True" +108.08108 867554 "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N" +109.0651 107578 "Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True" +110.06044 125419 "Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True" +111.04435 54097 "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True" +111.06822 33474 +114.0916 70953 "Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True" +117.07031 92684 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +118.06553 57896 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" +119.04944 77592 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O" +119.0857 101869 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +120.081 44118 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N" +121.06523 314215 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +122.06016 283363 "Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True" +122.09673 58647 "Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N" +124.07605 110151 "Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True" +127.02138 108658 "Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True" +133.10155 43604 "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13" +134.06033 82368 "Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO" +134.09659 80374 "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N" +135.08092 42793 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O" +136.07613 1946515 "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO" +136.11234 44348 "Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N" +137.05997 112159 "Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True" +138.05539 37327 "Theoretical m/z 138.054961, Mass diff 0 (3.11 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True" +138.09154 107538 "Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO" +146.06033 140672 "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO" +146.09682 35123 "Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N" +147.04449 448482 "Theoretical m/z 147.044547, Mass diff 0 (0.38 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False" +147.06795 32058 "Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO" +147.08089 54066 "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O" +148.0759 90038 "Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO" +149.06003 660024 "Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True" +150.09151 33706 "Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO" +152.07103 119001 "Theoretical m/z 152.070611, Mass diff 0 (2.75 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True" +161.0601 46725 "Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False" +161.09631 40686 "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O" +162.09196 88271 "Theoretical m/z 162.091889, Mass diff -0.001 (0 ppm), Formula C10H12NO" +163.06331 31458 "Theoretical m/z 163.062786, Mass diff 0.001 (3.21 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False" +164.07106 2144695 "Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True" +164.10716 97593 "Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO" +166.08664 3133889 "Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True" +166.12283 98337 "Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO" +167.09418 133413 "Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False" +177.07883 31343 "Theoretical m/z 177.078427, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-4H]+, Rule of HR False" +178.12309 80524 "Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO" +179.09425 38320 "Theoretical m/z 179.094077, Mass diff 0 (0.97 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-2H]+, Rule of HR False" +180.10194 39682 "Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True" +190.1227 42958 "Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO" +192.10233 115116 "Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2" +206.11787 45529 "Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True" +208.13387 37258 "Theoretical m/z 208.133213, Mass diff 0.001 (3.16 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-H]+, Rule of HR True" +212.11047 103531 "Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS" +240.10542 87328 "Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True" + +NAME: Clothianidin +SCANNUMBER: 1358 +RETENTIONTIME: 2.767634 +PRECURSORMZ: 250.0162 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C6H8N5O2ClS +INCHIKEY: PGOOBECODWQEAB-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(NN(=O)=O)NCc1cnc(s1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 12 +113.01702 68898 "Theoretical m/z 113.016796, Mass diff 0 (1.98 ppm), SMILES N1=CSC(=C1)CN, Annotation [C4H6N2S-H]+, Rule of HR True" +131.96729 1556136 "Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True" +146.97801 24619 "Theoretical m/z 146.977817, Mass diff 0 (1.31 ppm), SMILES ClC1=NC=C(S1)CN, Annotation [C4H5ClN2S-H]+, Rule of HR True" +168.04659 701063 +169.05435 2394222 "Theoretical m/z 169.054248, Mass diff 0 (0.6 ppm), SMILES N1=CSC(=C1)CNC(=NC)N, Annotation [C6H10N4S-H]+, Rule of HR True" +172.98125 33776 +174.9729 46060 "Theoretical m/z 174.973286, Mass diff 0 (0 ppm), Formula C5H4ClN2OS" +203.01552 30320 "Theoretical m/z 203.015278, Mass diff 0 (1.19 ppm), SMILES ClC1=NC=C(S1)CNC(=NC)N, Annotation [C6H9ClN4S-H]+, Rule of HR True" +204.02304 121736 +206.01546 199604 "Theoretical m/z 206.015486, Mass diff -0.001 (0 ppm), Formula C6H9ClN3OS" +220.01871 34828 +250.01668 782407 "Theoretical m/z 250.016004, Mass diff 0.001 (2.7 ppm), SMILES O=N(=O)NC(=NC)NCC=1SC(Cl)=NC1, Annotation [C6H8ClN5O2S+H]+, Rule of HR True" + +NAME: Cyazofamid +SCANNUMBER: 4651 +RETENTIONTIME: 6.824718 +PRECURSORMZ: 325.0526 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H13N4O2ClS +INCHIKEY: YXKMMRDKEKCERS-UHFFFAOYSA-N +INCHI: +SMILES: N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 14 +108.01175 7160721 "Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True" +216.03249 215458 "Theoretical m/z 216.032306, Mass diff 0 (0.85 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3-H]+, Rule of HR True" +217.0407 634975 +218.0482 106134 "Theoretical m/z 218.047956, Mass diff 0 (1.12 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3+H]+, Rule of HR True" +225.11369 156877 "Theoretical m/z 225.114021, Mass diff 0 (0 ppm), Formula C13H13N4" +226.12143 91884 +233.06017 429313 "Theoretical m/z 233.059399, Mass diff -0.001 (0 ppm), Formula C11H10ClN4" +251.07034 448093 "Theoretical m/z 251.069964, Mass diff -0.001 (0 ppm), Formula C11H12ClN4O" +251.10664 310661 +261.09036 1553497 "Theoretical m/z 261.090699, Mass diff 0 (0 ppm), Formula C13H14ClN4" +279.10236 522333 +325.052 1817226 "Theoretical m/z 325.052046, Mass diff 0 (0.14 ppm), SMILES N#CC1=NC(Cl)=C(C=2C=CC(=CC2)C)N1S(=O)(=O)N(C)C, Annotation [C13H13ClN4O2S+H]+, Rule of HR True" +325.14325 121241 +325.23611 85648 + +NAME: Ethiprole +SCANNUMBER: 2873 +RETENTIONTIME: 5.828761 +PRECURSORMZ: 396.991 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H9N4OCl2F3S +INCHIKEY: FNELVJVBIYMIMC-UHFFFAOYSA-N +INCHI: +SMILES: N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 11 +212.94865 522963 "Theoretical m/z 212.948017, Mass diff 0.001 (2.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True" +227.9595 466048 "Theoretical m/z 227.958912, Mass diff 0.001 (2.58 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True" +240.95441 720208 "Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True" +254.9706 13822754 "Theoretical m/z 254.969812, Mass diff 0.001 (3.09 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True" +263.97287 158454 "Theoretical m/z 263.973142, Mass diff 0 (0 ppm), Formula C11H4Cl2N3O" +271.93167 238242 "Theoretical m/z 271.931535, Mass diff -0.001 (0 ppm), Formula C8H3Cl2F3NS" +288.95517 162603 "Theoretical m/z 288.954162, Mass diff 0.001 (3.49 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N2N=C(C=C2)C, Annotation [C11H7Cl2F3N2-5H]+, Rule of HR True" +288.96835 478467 "Theoretical m/z 288.968391, Mass diff -0.001 (0 ppm), Formula C12H3Cl2N4O" +315.97946 548987 +323.93817 233169 "Theoretical m/z 323.937683, Mass diff -0.001 (0 ppm), Formula C10H3Cl2F3N3S" +350.94952 1933706 "Theoretical m/z 350.949363, Mass diff 0 (0.45 ppm), SMILES O=S(C(=CNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F)CC)CC, Annotation [C13H14Cl2F3NOS-8H]+, Rule of HR False" + +NAME: Ethofumesate +SCANNUMBER: 3176 +RETENTIONTIME: 6.01901 +PRECURSORMZ: 287.0957 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H18O5S +INCHIKEY: IRCMYGHHKLLGHV-GFCCVEGCSA-N +INCHI: +SMILES: CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 10 +121.06523 2086509 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +149.09618 158152 "Theoretical m/z 149.096098, Mass diff 0 (0.55 ppm), SMILES O1C=2C=CC=CC2C(C)(C)C1, Annotation [C10H12O+H]+, Rule of HR True" +161.0601 278315 "Theoretical m/z 161.059701, Mass diff 0 (2.48 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-3H]+, Rule of HR True" +162.0676 51729 "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-2H]+, Rule of HR False" +163.07561 321436 "Theoretical m/z 163.075351, Mass diff 0 (1.59 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-H]+, Rule of HR True" +179.07047 102226 "Theoretical m/z 179.07027, Mass diff 0 (1.12 ppm), SMILES OC1=CC=C2OC(O)C(C2=C1)(C)C, Annotation [C10H12O3-H]+, Rule of HR True" +241.05281 803837 "Theoretical m/z 241.052906, Mass diff 0 (0.4 ppm), SMILES O=S(=O)(OC1=CC=C2OCC(C2=C1)(C)C)C, Annotation [C11H14O4S-H]+, Rule of HR True" +259.06424 3450423 "Theoretical m/z 259.063459, Mass diff 0.001 (3.01 ppm), SMILES O=S(=O)(OC1=CC=C2OC(O)C(C2=C1)(C)C)C, Annotation [C11H14O5S+H]+, Rule of HR True" +277.07498 105295 +287.09497 1000737 "Theoretical m/z 287.09477, Mass diff 0 (0.7 ppm), SMILES O=S(=O)(OC1=CC=C2OC(OCC)C(C2=C1)(C)C)C, Annotation [C13H18O5S+H]+, Rule of HR True" + +NAME: Fenamidone +SCANNUMBER: 4022 +RETENTIONTIME: 6.626915 +PRECURSORMZ: 312.1172 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H17N3OS +INCHIKEY: LMVPQMGRYSRMIW-KRWDZBQOSA-N +INCHI: +SMILES: CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 23 +92.0498 32114948 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +103.05439 9639649 "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True" +104.04984 654872 "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES NCC=1C=CC=CC1, Annotation [C7H9N-3H]+, Rule of HR True" +118.05279 339058 "Theoretical m/z 118.052548, Mass diff 0 (2.05 ppm), SMILES C=1C=CC(=CC1)NNC, Annotation [C7H10N2-4H]+, Rule of HR False" +120.081 4707760 "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC(C=1C=CC=CC1)C, Annotation [C8H11N-H]+, Rule of HR True" +124.07605 564026 "Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO" +133.06364 333596 +133.07642 2035568 "Theoretical m/z 133.076573, Mass diff 0 (0 ppm), Formula C8H9N2" +134.07159 10042268 "Theoretical m/z 134.071277, Mass diff 0 (2.33 ppm), SMILES N=CNNC=1C=CC=CC1, Annotation [C7H9N3-H]+, Rule of HR True" +150.02492 4123380 +158.07153 1565433 "Theoretical m/z 158.071822, Mass diff 0 (0 ppm), Formula C9H8N3" +161.07108 557286 "Theoretical m/z 161.070932, Mass diff 0 (0.92 ppm), SMILES O=C(NN)C(C=1C=CC=CC1)C, Annotation [C9H12N2O-3H]+, Rule of HR True" +165.04834 2679578 "Theoretical m/z 165.048089, Mass diff 0 (1.52 ppm), SMILES S(C)CNNC=1C=CC=CC1, Annotation [C8H12N2S-3H]+, Rule of HR True" +170.09679 350930 "Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N" +194.09637 1767185 "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N" +195.09152 465030 "Theoretical m/z 195.092223, Mass diff 0 (0 ppm), Formula C13H11N2" +206.08372 504328 +207.06779 429040 +211.12321 535099 "Theoretical m/z 211.123523, Mass diff 0 (0 ppm), Formula C14H15N2" +219.09235 850480 "Theoretical m/z 219.092223, Mass diff -0.001 (0 ppm), Formula C15H11N2" +221.0947 1138537 +236.11884 5452674 "Theoretical m/z 236.118219, Mass diff 0.001 (2.63 ppm), SMILES N(=CNNC=1C=CC=CC1)C(C=2C=CC=CC2)C, Annotation [C15H17N3-3H]+, Rule of HR True" +237.04855 688489 "Theoretical m/z 237.048644, Mass diff 0 (0 ppm), Formula C14H9N2S" + +NAME: Fipronil +SCANNUMBER: 3428 +RETENTIONTIME: 6.367518 +PRECURSORMZ: 436.9474 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H4N4OCl2F6S +INCHIKEY: ZOCSXAVNDGMNBV-UHFFFAOYSA-N +INCHI: +SMILES: N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 44 +85.96982 4313 "Theoretical m/z 85.969512, Mass diff 0 (3.58 ppm), SMILES O=SC=CN, Annotation [C2H5NOS-5H]+, Rule of HR True" +113.00444 3712 +113.98832 5133 +139.99144 7362 "Theoretical m/z 139.991306, Mass diff 0 (0.96 ppm), SMILES N#CC1=NNC=C1S=O, Annotation [C4H3N3OS-H]+, Rule of HR True" +212.94781 4882 "Theoretical m/z 212.948017, Mass diff 0 (0.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True" +221.00912 225249 "Theoretical m/z 221.008783, Mass diff 0 (1.53 ppm), SMILES FC(F)(F)C1=CC=C(NCN)C(Cl)=C1, Annotation [C8H8ClF3N2-3H]+, Rule of HR True" +227.95949 26131 "Theoretical m/z 227.958912, Mass diff 0.001 (2.54 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True" +228.96689 57334 "Theoretical m/z 228.966737, Mass diff 0 (0.67 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N]+, Rule of HR False" +229.97443 5477 "Theoretical m/z 229.974562, Mass diff 0 (0.57 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N+H]+, Rule of HR True" +238.95135 20431 "Theoretical m/z 238.951092, Mass diff 0 (1.08 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-4H]+, Rule of HR False" +239.95872 31698 "Theoretical m/z 239.958917, Mass diff 0 (0.82 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-3H]+, Rule of HR True" +240.95441 5173 "Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True" +246.00426 38514 "Theoretical m/z 246.004032, Mass diff 0 (0.93 ppm), SMILES N#CC=NNC1=CC=C(C=C1Cl)C(F)(F)F, Annotation [C9H5ClF3N3-H]+, Rule of HR True" +246.98785 4361 "Theoretical m/z 246.9886, Mass diff 0 (0 ppm), Formula C9H3ClF3N2O" +249.00337 20177 "Theoretical m/z 249.00425, Mass diff 0 (0 ppm), Formula C9H5ClF3N2O" +252.98164 49955 "Theoretical m/z 252.981406, Mass diff -0.001 (0 ppm), Formula C8H5ClF3N2S" +253.96179 34002 "Theoretical m/z 253.961987, Mass diff 0 (0.77 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-4H]+, Rule of HR False" +254.96948 369569 "Theoretical m/z 254.969812, Mass diff 0 (1.3 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True" +255.97771 5120 "Theoretical m/z 255.977637, Mass diff 0 (0.29 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-2H]+, Rule of HR False" +256.92007 8581 "Theoretical m/z 256.920636, Mass diff 0 (0 ppm), Formula C8H2Cl2F3S" +257.96988 6310 "Theoretical m/z 257.970427, Mass diff 0 (0 ppm), Formula C9H3ClF2N3S" +258.00436 15884 "Theoretical m/z 258.004022, Mass diff 0 (1.31 ppm), SMILES N#CC=NN(C1=CC=C(C=C1Cl)C(F)(F)F)C, Annotation [C10H7ClF3N3-3H]+, Rule of HR True" +262.96518 141114 "Theoretical m/z 262.965756, Mass diff 0 (0 ppm), Formula C9H3ClF3N2S" +263.94986 4319 "Theoretical m/z 263.949772, Mass diff -0.001 (0 ppm), Formula C9H2ClF3NOS" +264.95398 10810 "Theoretical m/z 264.954162, Mass diff 0 (0.69 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-5H]+, Rule of HR True" +265.00839 13074 "Theoretical m/z 265.008809, Mass diff 0 (0 ppm), Formula C11H3F6O" +266.97012 5374 "Theoretical m/z 266.969812, Mass diff 0 (1.15 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-3H]+, Rule of HR True" +270.00439 13928 "Theoretical m/z 270.004047, Mass diff 0 (1.27 ppm), SMILES N#CC1=NN(C=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H5ClF3N3-H]+, Rule of HR True" +270.92358 71148 "Theoretical m/z 270.924653, Mass diff 0.001 (0 ppm), Formula H2Cl2F5N4OS" +277.9621 52537 +280.97632 110429 "Theoretical m/z 280.976321, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2OS" +281.98138 13157 "Theoretical m/z 281.980726, Mass diff 0.001 (2.32 ppm), SMILES N#CC=NNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F, Annotation [C9H4Cl2F3N3+H]+, Rule of HR True" +284.00772 9139 +285.01489 32296 "Theoretical m/z 285.014942, Mass diff 0 (0.18 ppm), SMILES N#CC1=NN(C(N)=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4-H]+, Rule of HR True" +287.96118 3855 "Theoretical m/z 287.962148, Mass diff 0 (0 ppm), Formula C7H3ClF4N3OS" +289.97687 181252 "Theoretical m/z 289.977798, Mass diff 0 (0 ppm), Formula C7H5ClF4N3OS" +305.97165 38958 "Theoretical m/z 305.97157, Mass diff -0.001 (0 ppm), Formula C10H4ClF3N3OS" +314.97189 30271 "Theoretical m/z 314.971904, Mass diff -0.001 (0 ppm), Formula C11H3ClF3N4S" +315.97946 17897 +319.98468 18911 +332.98279 23894 "Theoretical m/z 332.981922, Mass diff 0.001 (2.61 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4OS-H]+, Rule of HR True" +341.94772 7327 "Theoretical m/z 341.947712, Mass diff 0 (0.02 ppm), SMILES O=SC=1C=NN(C1N)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C10H6Cl2F3N3OS-H]+, Rule of HR True" +350.94775 6206 "Theoretical m/z 350.948047, Mass diff 0 (0.85 ppm), SMILES N#CC1=NN(C(N)=C1S)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C11H5Cl2F3N4S-H]+, Rule of HR True" +367.95102 6446 + +NAME: Flufenacet +SCANNUMBER: 3663 +RETENTIONTIME: 6.476889 +PRECURSORMZ: 364.0744 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H13N3O2F4S +INCHIKEY: IANUJLZYFUDJIH-UHFFFAOYSA-N +INCHI: +SMILES: Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 5 +124.05603 201655 "Theoretical m/z 124.056252, Mass diff 0 (0 ppm), Formula C7H7FN" +152.0509 5487354 "Theoretical m/z 152.050617, Mass diff 0 (1.86 ppm), SMILES O=C(NC1=CC=C(F)C=C1)C, Annotation [C8H8FNO-H]+, Rule of HR True" +152.08713 528888 "Theoretical m/z 152.087009, Mass diff 0 (0.8 ppm), SMILES FC1=CC=C(C=C1)NC(C)C, Annotation [C9H12FN-H]+, Rule of HR True" +194.09782 19271964 "Theoretical m/z 194.097568, Mass diff 0 (1.3 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)C, Annotation [C11H14FNO-H]+, Rule of HR True" +364.07422 2107439 "Theoretical m/z 364.073744, Mass diff 0 (1.31 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)COC2=NN=C(S2)C(F)(F)F, Annotation [C14H13F4N3O2S+H]+, Rule of HR True" + +NAME: Hexythiazox +SCANNUMBER: 7986 +RETENTIONTIME: 7.46046 +PRECURSORMZ: 353.1096 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H21N2O2ClS +INCHIKEY: XGWIJUOSCAQSSV-XHDPSFHLSA-N +INCHI: +SMILES: CC1N(C(=O)SC1c1ccc(cc1)Cl)C(=NC1CCCCC1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 18 +115.0543 1419536 "Theoretical m/z 115.054229, Mass diff 0 (0.62 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True" +116.06212 1728574 "Theoretical m/z 116.062054, Mass diff 0 (0.57 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False" +117.05739 141175 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N" +125.01533 77703 "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" +132.08089 464129 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" +133.06488 142255 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" +133.08878 1059309 "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N" +140.04968 116606 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" +141.05769 118308 "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N" +143.06068 285902 "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2" +151.03107 3098662 "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True" +153.03435 252766 "Theoretical m/z 153.03404, Mass diff -0.001 (0 ppm), Formula C11H5O" +159.06828 444319 "Theoretical m/z 159.068414, Mass diff 0 (0 ppm), Formula C10H9NO" +168.05769 6763262 "Theoretical m/z 168.057453, Mass diff 0 (1.41 ppm), SMILES ClC1=CC=C(C=C1)CC(N)C, Annotation [C9H12ClN-H]+, Rule of HR True" +176.02615 779438 "Theoretical m/z 176.026158, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)CC(NC)C, Annotation [C10H14ClN-7H]+, Rule of HR True" +194.03688 1165217 "Theoretical m/z 194.036722, Mass diff 0 (0.82 ppm), SMILES O=CNC(C)CC1=CC=C(Cl)C=C1, Annotation [C10H12ClNO-3H]+, Rule of HR True" +210.01369 101590 "Theoretical m/z 210.013869, Mass diff 0 (0.85 ppm), SMILES ClC1=CC=C(C=C1)C(S)C(NC)C, Annotation [C10H14ClNS-5H]+, Rule of HR True" +228.02509 203533 "Theoretical m/z 228.024443, Mass diff 0.001 (2.84 ppm), SMILES O=C1SC(C2=CC=C(Cl)C=C2)C(N1)C, Annotation [C10H10ClNOS+H]+, Rule of HR True" + +NAME: Mefenacet +SCANNUMBER: 6090 +RETENTIONTIME: 7.143147 +PRECURSORMZ: 299.0857 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H14N2O2S +INCHIKEY: XIGAUIHYSDTJHW-UHFFFAOYSA-N +INCHI: +SMILES: O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 10 +91.05441 4904942 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +93.07003 396728 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +95.04928 309109 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" +103.05439 240325 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.05748 315163 "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-2H]+, Rule of HR False" +118.06553 748880 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" +120.081 20302168 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N" +136.02161 2145909 "Theoretical m/z 136.021543, Mass diff 0 (0.49 ppm), SMILES N1=CSC=2C=CC=CC12, Annotation [C7H5NS+H]+, Rule of HR True" +148.0759 2833957 "Theoretical m/z 148.075687, Mass diff 0 (1.44 ppm), SMILES O=C(N(C=1C=CC=CC1)C)C, Annotation [C9H11NO-H]+, Rule of HR True" +152.01669 272045 "Theoretical m/z 152.016462, Mass diff 0 (1.5 ppm), SMILES OC1=NC=2C=CC=CC2S1, Annotation [C7H5NOS+H]+, Rule of HR True" + +NAME: Mesotrione +SCANNUMBER: 1880 +RETENTIONTIME: 4.438974 +PRECURSORMZ: 340.0492 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H13NO7S +INCHIKEY: KPUREKXXPHOJQT-UHFFFAOYSA-N +INCHI: +SMILES: O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 21 +92.0498 20384 "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N" +94.02896 22521 "Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO" +95.01298 42541 "Theoretical m/z 95.012755, Mass diff 0 (2.36 ppm), SMILES O=CCC(=O)CC, Annotation [C5H8O2-5H]+, Rule of HR True" +104.01339 1414098 "Theoretical m/z 104.013639, Mass diff 0 (0 ppm), Formula C6H2NO" +107.0131 68271 "Theoretical m/z 107.013304, Mass diff 0 (0 ppm), Formula C6H3O2" +108.02079 22960 "Theoretical m/z 108.020578, Mass diff 0 (1.96 ppm), SMILES O=CCC(=O)CCC, Annotation [C6H10O2-6H]+, Rule of HR False" +111.04435 27776 "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=C1CC(=O)CCC1, Annotation [C6H8O2-H]+, Rule of HR True" +119.01284 29585 "Theoretical m/z 119.013304, Mass diff 0 (0 ppm), Formula C7H3O2" +122.02398 38301 "Theoretical m/z 122.023655, Mass diff 0 (2.67 ppm), SMILES O=N(=O)C=1C=CC=CC1, Annotation [C6H5NO2-H]+, Rule of HR True" +136.03949 15704 "Theoretical m/z 136.039853, Mass diff 0 (0 ppm), Formula C7H6NO2" +154.97983 175640 "Theoretical m/z 154.98029, Mass diff 0 (0 ppm), Formula C6H3O3S" +166.0137 179306 "Theoretical m/z 166.014033, Mass diff 0 (0 ppm), Formula C7H4NO4" +170.00336 47194 "Theoretical m/z 170.003074, Mass diff -0.001 (0 ppm), Formula C13N" +182.0032 34021 "Theoretical m/z 182.003211, Mass diff 0 (0.06 ppm), SMILES O=CC1=CC=C(C=C1)S(=O)(=O)C, Annotation [C8H8O3S-2H]+, Rule of HR False" +214.06305 78325 "Theoretical m/z 214.062445, Mass diff 0.001 (2.83 ppm), SMILES O=C(C=1C=CC=CC1)C2C(=O)CCCC2=O, Annotation [C13H12O3-2H]+, Rule of HR False" +216.00862 81842 "Theoretical m/z 216.008553, Mass diff -0.001 (0 ppm), Formula C14H2NO2" +227.99644 875193 "Theoretical m/z 227.996128, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C(C=C1N(=O)=O)S(=O)(=O)C, Annotation [C8H7NO5S-H]+, Rule of HR True" +260.02258 25724 "Theoretical m/z 260.022883, Mass diff 0 (0 ppm), Formula C9H10NO6S" +275.03772 37760 "Theoretical m/z 275.037805, Mass diff 0 (0 ppm), Formula C14H11O4S" +293.04776 19676 "Theoretical m/z 293.047809, Mass diff 0 (0.17 ppm), SMILES O=C(C1=CC=C(C=C1)S(=O)(=O)C)C2C(=O)CCCC2=O, Annotation [C14H14O5S-H]+, Rule of HR True" +294.05606 18376 + +NAME: Methoprotryne +SCANNUMBER: 2365 +RETENTIONTIME: 4.953537 +PRECURSORMZ: 272.1545 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H21N5OS +INCHIKEY: DDUIUBPJPOKOMV-UHFFFAOYSA-N +INCHI: +SMILES: COCCCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 15 +91.03273 1224280 "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True" +103.03277 469421 "Theoretical m/z 103.032446, Mass diff 0 (3.15 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S+H]+, Rule of HR True" +108.05575 1098439 "Theoretical m/z 108.055625, Mass diff 0 (1.16 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-5H]+, Rule of HR True" +116.0279 2387399 "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True" +125.0825 7238442 "Theoretical m/z 125.082177, Mass diff 0 (2.58 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-3H]+, Rule of HR True" +150.07768 1073510 "Theoretical m/z 150.077417, Mass diff 0 (1.75 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-3H]+, Rule of HR True" +152.09319 544524 "Theoretical m/z 152.093067, Mass diff 0 (0.81 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-H]+, Rule of HR True" +156.03424 386143 "Theoretical m/z 156.033847, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S-H]+, Rule of HR True" +156.05936 523005 "Theoretical m/z 156.058999, Mass diff 0 (2.31 ppm), SMILES N=C(SC)NC=NC(C)C, Annotation [C6H13N3S-3H]+, Rule of HR True" +158.04967 579874 "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True" +170.04977 30639952 "Theoretical m/z 170.049488, Mass diff 0 (1.66 ppm), SMILES N=C1NC(N=C(SC)N1)=NC, Annotation [C5H9N5S-H]+, Rule of HR True" +198.08067 12326767 "Theoretical m/z 198.080783, Mass diff 0 (0.57 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S-H]+, Rule of HR True" +212.09639 2176296 "Theoretical m/z 212.096439, Mass diff 0 (0.23 ppm), SMILES N=1C(=NC)NC(=NC(C)C)NC1SC, Annotation [C8H15N5S-H]+, Rule of HR True" +230.10741 452827 "Theoretical m/z 230.107008, Mass diff 0 (1.75 ppm), SMILES N=C1NC(N=C(SC)N1)=NCCCOC, Annotation [C8H15N5OS+H]+, Rule of HR True" +240.1284 1276547 "Theoretical m/z 240.127735, Mass diff 0.001 (2.77 ppm), SMILES N=1C(=NCCC)NC(=NC(C)C)NC1SC, Annotation [C10H19N5S-H]+, Rule of HR True" + +NAME: Metribuzin +SCANNUMBER: 1932 +RETENTIONTIME: 4.458099 +PRECURSORMZ: 215.0965 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C8H14N4OS +INCHIKEY: FOXFZRUHNHCZPX-UHFFFAOYSA-N +INCHI: +SMILES: CSc1nnc(c(=O)n1N)C(C)(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 62 +85.08886 22454 "Theoretical m/z 85.088601, Mass diff 0 (3.05 ppm), SMILES N=CC(C)(C)C, Annotation [C5H11N]+, Rule of HR False" +87.00137 169483 "Theoretical m/z 87.001146, Mass diff 0 (2.58 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-3H]+, Rule of HR True" +88.00926 84542 +89.01718 426359 "Theoretical m/z 89.016796, Mass diff 0 (4.32 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-H]+, Rule of HR True" +95.06072 92527 "Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2" +96.04461 50118 "Theoretical m/z 96.044389, Mass diff 0 (2.3 ppm), SMILES O=CC(=N)C(C)C, Annotation [C5H9NO-3H]+, Rule of HR True" +97.06514 96987 "Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O=CCC(C)(C)C, Annotation [C6H12O-3H]+, Rule of HR True" +98.05901 20223 +99.09205 39234 "Theoretical m/z 99.091671, Mass diff 0 (3.83 ppm), SMILES N(N)=CC(C)(C)C, Annotation [C5H12N2-H]+, Rule of HR True" +104.02791 100681 "Theoretical m/z 104.027691, Mass diff 0 (2.11 ppm), SMILES N=C(SC)NN, Annotation [C2H7N3S-H]+, Rule of HR True" +108.06841 101836 +109.07641 56085 "Theoretical m/z 109.076021, Mass diff 0 (3.57 ppm), SMILES N(N=CC(C)(C)C)=C, Annotation [C6H12N2-3H]+, Rule of HR True" +110.06014 53533 "Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=CC(=N)C(C)(C)C, Annotation [C6H11NO-3H]+, Rule of HR True" +110.08431 26239 +114.03733 55997 "Theoretical m/z 114.037745, Mass diff 0 (0 ppm), Formula C5H8NS" +114.99636 118244 "Theoretical m/z 114.996057, Mass diff 0 (2.64 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-3H]+, Rule of HR True" +115.0202 36933 +116.01549 91102 +117.01186 22228 "Theoretical m/z 117.011707, Mass diff 0 (1.31 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-H]+, Rule of HR True" +123.05569 75674 "Theoretical m/z 123.055282, Mass diff 0 (3.32 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-5H]+, Rule of HR True" +123.07951 19671 +124.06344 40346 +124.08718 18832 "Theoretical m/z 124.087472, Mass diff 0 (0 ppm), Formula C6H10N3" +125.07124 54613 "Theoretical m/z 125.070932, Mass diff 0 (2.46 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-3H]+, Rule of HR True" +125.0825 115086 "Theoretical m/z 125.082721, Mass diff 0 (0 ppm), Formula C5H9N4" +126.10277 28501 "Theoretical m/z 126.103122, Mass diff 0 (0 ppm), Formula C6H12N3" +129.03598 19818 +130.03105 252134 +131.0276 22354 +131.03888 1631897 "Theoretical m/z 131.038593, Mass diff 0 (2.19 ppm), SMILES N(N=C(SC)NN)=C, Annotation [C3H8N4S-H]+, Rule of HR True" +139.03265 27241 "Theoretical m/z 139.032439, Mass diff 0 (1.52 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-5H]+, Rule of HR True" +139.09824 52072 "Theoretical m/z 139.097818, Mass diff 0 (3.04 ppm), SMILES N(N=CC(C)(C)C)=CNN, Annotation [C6H14N4-3H]+, Rule of HR True" +140.04034 101100 +141.03566 33429 +141.04825 19469 "Theoretical m/z 141.048089, Mass diff 0 (1.14 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-3H]+, Rule of HR True" +143.06389 91872 "Theoretical m/z 143.063739, Mass diff 0 (1.05 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-H]+, Rule of HR True" +144.03552 36694 +145.05458 227341 "Theoretical m/z 145.054792, Mass diff 0 (0 ppm), Formula C4H9N4S" +147.91982 56049 +147.93188 52360 +147.93575 42677 +147.94106 55028 +153.07755 94895 "Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES O=C1C(=NN=CN1N)C(C)C, Annotation [C6H10N4O-H]+, Rule of HR True" +154.04378 27710 "Theoretical m/z 154.043893, Mass diff 0 (0 ppm), Formula C6H8N3S" +155.05132 25496 +155.06427 49916 "Theoretical m/z 155.063745, Mass diff 0.001 (3.39 ppm), SMILES N(N=CC(C)(C)C)=CSC, Annotation [C7H14N2S-3H]+, Rule of HR True" +156.05936 708006 "Theoretical m/z 156.059543, Mass diff 0 (0 ppm), Formula C6H10N3S" +157.04344 120558 "Theoretical m/z 157.043559, Mass diff 0 (0 ppm), Formula C6H9N2OS" +157.05453 30768 "Theoretical m/z 157.054792, Mass diff 0 (0 ppm), Formula C5H9N4S" +168.02261 18988 "Theoretical m/z 168.023158, Mass diff 0 (0 ppm), Formula C6H6N3OS" +170.07477 29338 "Theoretical m/z 170.07464, Mass diff 0 (0.77 ppm), SMILES N(N=C(SC)N)=CC(C)(C)C, Annotation [C7H15N3S-3H]+, Rule of HR True" +171.05882 968992 "Theoretical m/z 171.058658, Mass diff 0 (0.95 ppm), SMILES O=CC(=NN=CS)C(C)(C)C, Annotation [C7H12N2OS-H]+, Rule of HR True" +171.07022 30976 "Theoretical m/z 171.069894, Mass diff 0 (1.9 ppm), SMILES SC(=NN=CC(C)(C)C)NN, Annotation [C6H14N4S-3H]+, Rule of HR True" +171.08282 34546 +172.07808 172693 +173.50877 74710 +182.03879 33707 "Theoretical m/z 182.038263, Mass diff 0.001 (2.9 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-3H]+, Rule of HR True" +183.04619 29308 +184.05394 333698 "Theoretical m/z 184.053913, Mass diff 0 (0.15 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-H]+, Rule of HR True" +186.08231 47791 +187.10153 1851092 "Theoretical m/z 187.101184, Mass diff 0 (1.85 ppm), SMILES N(N=C(SC)NN)=CC(C)(C)C, Annotation [C7H16N4S-H]+, Rule of HR True" +215.09644 112225 "Theoretical m/z 215.096113, Mass diff 0 (1.52 ppm), SMILES O=C1C(=NN=C(SC)N1N)C(C)(C)C, Annotation [C8H14N4OS+H]+, Rule of HR True" + +NAME: Prometryne +SCANNUMBER: 2407 +RETENTIONTIME: 4.990861 +PRECURSORMZ: 242.1439 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H19N5S +INCHIKEY: AAEVYOVXGOFMJO-UHFFFAOYSA-N +INCHI: +SMILES: CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 15 +85.05116 4457818 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" +91.03273 8009682 "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True" +96.05572 6069758 "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3" +102.03746 367626 "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS" +110.04619 4165152 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" +110.0716 444450 "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True" +113.0825 1093208 "Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4" +116.0279 11189147 "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CNC(=N)SC, Annotation [C3H7N3S-H]+, Rule of HR True" +138.07761 4951850 "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True" +144.05917 3781341 "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(S)NC=NC(C)C, Annotation [C5H11N3S-H]+, Rule of HR True" +158.04646 408855 "Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5" +158.04967 34215304 "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True" +173.50693 425480 +186.08095 16656961 "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(S)NC(=NC(C)C)N1, Annotation [C6H11N5S+H]+, Rule of HR True" +200.09659 2036050 "Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S+H]+, Rule of HR True" + +NAME: Pyridaben +SCANNUMBER: 8415 +RETENTIONTIME: 7.556859 +PRECURSORMZ: 365.1459 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H25N2OClS +INCHIKEY: DWFZBUWUXWZWKD-UHFFFAOYSA-N +INCHI: +SMILES: O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 3 +147.11726 1746679 "Theoretical m/z 147.116825, Mass diff 0 (2.96 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True" +309.0834 39061400 "Theoretical m/z 309.082289, Mass diff 0.001 (3.6 ppm), SMILES O=C1NN=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C1Cl, Annotation [C15H17ClN2OS+H]+, Rule of HR True" +365.14478 6893662 "Theoretical m/z 365.14488, Mass diff 0 (0.27 ppm), SMILES O=C1C(Cl)=C(SCC2=CC=C(C=C2)C(C)(C)C)C=NN1C(C)(C)C, Annotation [C19H25ClN2OS+H]+, Rule of HR True" + +NAME: Simetryn +SCANNUMBER: 1608 +RETENTIONTIME: 3.75983 +PRECURSORMZ: 214.1124 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C8H15N5S +INCHIKEY: MGLWZSOBALDPEK-UHFFFAOYSA-N +INCHI: +SMILES: CCN=c1nc(SC)[nH]c(=NCC)[nH]1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 12 +91.03273 299056 "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True" +96.05597 10435853 "Theoretical m/z 96.05562, Mass diff 0 (3.65 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True" +102.03746 159989 "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS" +113.0825 349517 "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=CNC(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True" +116.0279 6039216 "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True" +124.08718 4340512 "Theoretical m/z 124.086923, Mass diff 0 (2.07 ppm), SMILES N(=CNC=NCC)CC, Annotation [C6H13N3-3H]+, Rule of HR True" +138.07761 424357 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1N=CNC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True" +144.05917 2698291 "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(SC)NC=NCC, Annotation [C5H11N3S-H]+, Rule of HR True" +158.04967 123923 "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True" +166.10905 576911 "Theoretical m/z 166.108722, Mass diff 0 (1.97 ppm), SMILES N1=CNC(=NCC)NC1=NCC, Annotation [C7H13N5-H]+, Rule of HR True" +186.08095 411980 "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(SC)NC(=NCC)N1, Annotation [C6H11N5S+H]+, Rule of HR True" +214.11266 506708 "Theoretical m/z 214.112089, Mass diff 0.001 (2.67 ppm), SMILES N=1C(=NCC)NC(=NCC)NC1SC, Annotation [C8H15N5S+H]+, Rule of HR True" + +NAME: Sulfentrazone +SCANNUMBER: 2110 +RETENTIONTIME: 4.825635 +PRECURSORMZ: 386.99 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H10N4O3Cl2F2S +INCHIKEY: OORLZFUTLGXMEF-UHFFFAOYSA-N +INCHI: +SMILES: Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 48 +92.03084 36986 "Theoretical m/z 92.030633, Mass diff 0 (2.25 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True" +109.9793 24541 "Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN" +111.99506 13105 "Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN" +127.99009 18850 "Theoretical m/z 127.990316, Mass diff 0 (0 ppm), Formula C5H3ClNO" +136.99023 73690 "Theoretical m/z 136.990651, Mass diff 0 (0 ppm), Formula C6H2ClN2" +139.00583 127950 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" +145.95616 142592 "Theoretical m/z 145.956429, Mass diff 0 (0 ppm), Formula C5H2Cl2N" +146.00066 61013 "Theoretical m/z 146.000881, Mass diff 0 (0 ppm), Formula C5H5ClNO2" +146.96414 17631 "Theoretical m/z 146.964055, Mass diff -0.001 (0 ppm), Formula H2Cl2FN4" +149.04001 58665 "Theoretical m/z 149.039521, Mass diff 0 (3.28 ppm), SMILES O=C1NN=C(N1C(F)F)C, Annotation [C4H5F2N3O]+, Rule of HR False" +155.00107 516575 "Theoretical m/z 155.001671, Mass diff 0 (0 ppm), Formula CHF2N4O3" +157.95639 179021 "Theoretical m/z 157.95588, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(N)C(Cl)=C1, Annotation [C6H5Cl2N-3H]+, Rule of HR True" +163.96677 638082 "Theoretical m/z 163.96745, Mass diff 0 (0 ppm), Formula HClF2N3O3" +172.96719 294246 "Theoretical m/z 172.966775, Mass diff 0 (2.4 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-3H]+, Rule of HR True" +173.50693 15383 +173.95125 25670 "Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO" +173.97466 222766 "Theoretical m/z 173.9746, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-2H]+, Rule of HR False" +175.96661 26415 "Theoretical m/z 175.966994, Mass diff 0 (0 ppm), Formula C6H4Cl2NO" +178.01723 464585 "Theoretical m/z 178.0172, Mass diff -0.001 (0 ppm), Formula C8H5ClN3" +180.03255 13838 "Theoretical m/z 180.03285, Mass diff 0 (0 ppm), Formula C8H7ClN3" +182.01176 108423 "Theoretical m/z 182.012114, Mass diff 0 (0 ppm), Formula C7H5ClN3O" +186.98276 774653 "Theoretical m/z 186.983434, Mass diff 0 (0 ppm), Formula C2H2ClF2N4O2" +190.97755 43534 "Theoretical m/z 190.977893, Mass diff 0 (0 ppm), Formula C6H5Cl2N2O" +198.94617 336099 "Theoretical m/z 198.946044, Mass diff 0 (0.63 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-5H]+, Rule of HR True" +200.96233 30494 "Theoretical m/z 200.961694, Mass diff 0.001 (3.16 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-3H]+, Rule of HR True" +212.00275 22753 "Theoretical m/z 212.00338, Mass diff 0 (0 ppm), Formula C10H8Cl2N" +213.9933 128858 "Theoretical m/z 213.993326, Mass diff 0 (0.12 ppm), SMILES ClC=1C=C(Cl)C(=CC1N)NN=CC, Annotation [C8H9Cl2N3-3H]+, Rule of HR True" +218.9523 26640 "Theoretical m/z 218.952821, Mass diff 0 (0 ppm), Formula C7H2Cl2FN2O" +221.02235 12118 "Theoretical m/z 221.023013, Mass diff 0 (0 ppm), Formula C9H6ClN4O" +222.03113 12834 "Theoretical m/z 222.031494, Mass diff 0 (0 ppm), Formula C9H5FN3O3" +223.03876 132014 "Theoretical m/z 223.039806, Mass diff 0 (0 ppm), Formula C6H9ClFN4O2" +226.96516 14865 "Theoretical m/z 226.965973, Mass diff 0 (0 ppm), Formula C8HClFN2O3" +232.00861 308335 "Theoretical m/z 232.008921, Mass diff 0 (0 ppm), Formula C8H5ClF2N3O" +245.96388 122236 "Theoretical m/z 245.964863, Mass diff 0 (0 ppm), Formula C5H4Cl2F2N3O2" +246.97118 31675 "Theoretical m/z 246.972201, Mass diff 0 (0 ppm), Formula C8H2ClF2N2O3" +256.99966 41655 "Theoretical m/z 256.999134, Mass diff 0.001 (2.05 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O-H]+, Rule of HR True" +258.00772 138182 "Theoretical m/z 258.006959, Mass diff 0.001 (2.95 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O]+, Rule of HR False" +271.01935 68960 "Theoretical m/z 271.019281, Mass diff 0 (0.26 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-3H]+, Rule of HR True" +272.02798 110904 +273.035 1123625 "Theoretical m/z 273.034931, Mass diff 0 (0.25 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-H]+, Rule of HR True" +274.04276 16257 +279.98544 298347 "Theoretical m/z 279.98506, Mass diff 0 (1.36 ppm), SMILES O=C1N(N=CN1C(F)F)C2=CC=C(Cl)C=C2Cl, Annotation [C9H5Cl2F2N3O+H]+, Rule of HR True" +286.99054 64325 "Theoretical m/z 286.989709, Mass diff 0.001 (2.89 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-3H]+, Rule of HR True" +287.99789 19349 "Theoretical m/z 287.997534, Mass diff 0 (1.24 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-2H]+, Rule of HR False" +289.03033 15241 "Theoretical m/z 289.030385, Mass diff 0 (0 ppm), Formula C10H8ClF2N4O2" +306.99692 72556 "Theoretical m/z 306.99596, Mass diff 0.001 (3.13 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H8Cl2F2N4O-H]+, Rule of HR True" +308.00412 68794 +336.99271 19232 "Theoretical m/z 336.992353, Mass diff 0 (1.06 ppm), SMILES O=C1NC(=NN1C2=CC(NS(=O)(=O)C)=C(Cl)C=C2Cl)C, Annotation [C10H10Cl2N4O3S+H]+, Rule of HR True" + +NAME: Terbutryn +SCANNUMBER: 2407 +RETENTIONTIME: 4.990861 +PRECURSORMZ: 242.1439 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H19N5S +INCHIKEY: IROINLKCQGIITA-UHFFFAOYSA-N +INCHI: +SMILES: CCN=c1nc([nH]c(n1)SC)NC(C)(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 15 +85.05116 4457818 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" +91.03273 8009682 "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True" +96.05572 6069758 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True" +102.03746 367626 "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS" +110.04619 4165152 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" +110.0716 444450 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3" +113.0825 1093208 "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True" +116.0279 11189147 "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CN=C(SC)N, Annotation [C3H7N3S-H]+, Rule of HR True" +138.07761 4951850 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True" +144.05917 3781341 "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N(C=NCC)=C(SC)N, Annotation [C5H11N3S-H]+, Rule of HR True" +158.04646 408855 "Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5" +158.04967 34215304 "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N1)N, Annotation [C4H7N5S+H]+, Rule of HR True" +173.50693 425480 +186.08095 16656961 "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=1C(N=C(N)NC1SC)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True" +200.09659 2036050 "Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(S)NC(=N1)NC(C)(C)C, Annotation [C7H13N5S+H]+, Rule of HR True" + +NAME: Thiabendazole +SCANNUMBER: 1232 +RETENTIONTIME: 2.44406 +PRECURSORMZ: 202.0437 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H7N3S +INCHIKEY: WJCNZQLZVWNLKY-UHFFFAOYSA-N +INCHI: +SMILES: c1scc(n1)c1nc2c([nH]1)cccc2 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 7 +92.0498 482307 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +131.06062 3699935 "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True" +143.06068 408061 "Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True" +158.07153 301732 "Theoretical m/z 158.071277, Mass diff 0 (1.6 ppm), SMILES N(=C)CC1=NC=2C=CC=CC2N1, Annotation [C9H9N3-H]+, Rule of HR True" +170.07179 139529 "Theoretical m/z 170.071277, Mass diff 0.001 (3.01 ppm), SMILES N(=C)C(=C)C1=NC=2C=CC=CC2N1, Annotation [C10H9N3-H]+, Rule of HR True" +175.03255 9873992 "Theoretical m/z 175.032444, Mass diff 0 (0.61 ppm), SMILES SC=CC1=NC=2C=CC=CC2N1, Annotation [C9H8N2S-H]+, Rule of HR True" +202.04396 3731232 "Theoretical m/z 202.043348, Mass diff 0.001 (3.03 ppm), SMILES N1=CSC=C1C2=NC3=CC=CC=C3N2, Annotation [C10H7N3S+H]+, Rule of HR True" + +NAME: Thiacloprid +SCANNUMBER: 1685 +RETENTIONTIME: 4.159843 +PRECURSORMZ: 253.0315 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H9N4ClS +INCHIKEY: HOKKPVIRMVDYPB-UHFFFAOYSA-N +INCHI: +SMILES: N#CN=C1SCCN1Cc1ccc(nc1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 6 +90.03403 1177314 "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-3H]+, Rule of HR True" +91.04182 256154 "Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-2H]+, Rule of HR False" +98.99973 1052050 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +108.0446 146293 +126.01085 11655971 "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True" +144.02113 633179 + +NAME: Thiamethoxam +SCANNUMBER: 1108 +RETENTIONTIME: 2.35524 +PRECURSORMZ: 292.0273 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C8H10N5O3ClS +INCHIKEY: NWWZPOKUUAIXIW-UHFFFAOYSA-N +INCHI: +SMILES: CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 10 +131.96729 856494 "Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True" +174.9729 61417 "Theoretical m/z 174.972741, Mass diff 0 (0.91 ppm), SMILES ClC1=NC=C(S1)CNCO, Annotation [C5H7ClN2OS-3H]+, Rule of HR True" +180.04681 65222 +181.0547 129376 "Theoretical m/z 181.054792, Mass diff 0 (0 ppm), Formula C7H9N4S" +210.05699 499700 +211.06477 3262623 "Theoretical m/z 211.064808, Mass diff 0 (0.18 ppm), SMILES N=C1N(C)COCN1CC=2SC=NC2, Annotation [C8H12N4OS-H]+, Rule of HR True" +245.02655 33196 "Theoretical m/z 245.025837, Mass diff 0.001 (2.91 ppm), SMILES ClC1=NC=C(S1)CN2C(=N)N(C)COC2, Annotation [C8H11ClN4OS-H]+, Rule of HR True" +246.0343 359117 +248.02554 112237 "Theoretical m/z 248.02605, Mass diff 0 (0 ppm), Formula C8H11ClN3O2S" +292.02722 584625 "Theoretical m/z 292.026564, Mass diff 0.001 (2.25 ppm), SMILES O=N(=O)N=C1N(C)COCN1CC=2SC(Cl)=NC2, Annotation [C8H10ClN5O3S+H]+, Rule of HR True" + +NAME: Tricyclazole +SCANNUMBER: 2638 +RETENTIONTIME: 5.514598 +PRECURSORMZ: 190.0439 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H7N3S +INCHIKEY: DQJCHOQLCLEDLL-UHFFFAOYSA-N +INCHI: +SMILES: Cc1cccc2c1n1cnnc1s2 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 10 +92.0498 1103195 "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N" +109.01101 3220386 "Theoretical m/z 109.010646, Mass diff 0 (3.33 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True" +119.06059 619856 "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2" +127.02138 192273 +129.04501 178061 "Theoretical m/z 129.044723, Mass diff 0 (2.23 ppm), SMILES N=CNC=1C=CC=CC1C, Annotation [C8H10N2-5H]+, Rule of HR True" +130.04021 316945 "Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3" +136.02161 16492967 "Theoretical m/z 136.021549, Mass diff 0 (0.45 ppm), SMILES S1C=2C=CC=CC2NC1, Annotation [C7H7NS-H]+, Rule of HR True" +137.01691 212259 "Theoretical m/z 137.017344, Mass diff 0 (0 ppm), Formula C6H5N2S" +163.03258 14491751 "Theoretical m/z 163.032444, Mass diff 0 (0.84 ppm), SMILES N=C1SC2=CC=CC(=C2N1)C, Annotation [C8H8N2S-H]+, Rule of HR True" +190.04391 4390148 "Theoretical m/z 190.043348, Mass diff 0.001 (2.96 ppm), SMILES N=1N=C2SC3=CC=CC(=C3N2C1)C, Annotation [C9H7N3S+H]+, Rule of HR True" + +NAME: Fenarimol +SCANNUMBER: 2801 +RETENTIONTIME: 6.876775 +PRECURSORMZ: 331.0412 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H12N2OCl2 +INCHIKEY: NHOWDZOIZKMVAI-KRWDZBQOSA-N +INCHI: +SMILES: Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 60 +129.01041 62692 "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO" +138.99483 4713270 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True" +139.00581 348352 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" +140.02657 87193 "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN" +149.01559 101793 "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True" +156.06877 160067 "Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2" +157.07619 145321 "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2" +160.97346 447898 +161.97681 363570 +164.0265 120667 "Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True" +165.07053 109460 "Theoretical m/z 165.070425, Mass diff -0.001 (0 ppm), Formula C13H9" +178.07843 118150 "Theoretical m/z 178.07825, Mass diff -0.001 (0 ppm), Formula C14H10" +183.0555 74353 "Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True" +184.06332 56066 +185.07138 63091 "Theoretical m/z 185.070942, Mass diff 0 (2.37 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-H]+, Rule of HR True" +189.07033 2498508 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9" +192.02161 92048 "Theoretical m/z 192.021066, Mass diff 0.001 (2.83 ppm), SMILES ClC=1C=CC=CC1C(O)C(=C)C=N, Annotation [C10H10ClNO-3H]+, Rule of HR True" +192.04518 47251 "Theoretical m/z 192.044882, Mass diff 0 (1.55 ppm), SMILES ClC=1C=CC=CC1CCC=NC=N, Annotation [C10H11ClN2-2H]+, Rule of HR False" +199.0313 150848 "Theoretical m/z 199.030908, Mass diff 0 (1.97 ppm), SMILES ClC=1C=CC=CC1CC=2C=CC=CC2, Annotation [C13H11Cl-3H]+, Rule of HR True" +200.03886 96007 +203.07297 92058 +204.08092 678200 "Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N" +205.06487 253030 "Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O" +205.08929 197254 +206.07339 64967 "Theoretical m/z 206.073652, Mass diff 0 (0 ppm), Formula C12H13ClN" +212.03918 81877 +216.08105 187436 "Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N" +217.06558 157687 "Theoretical m/z 217.06534, Mass diff -0.001 (0 ppm), Formula C16H9O" +219.0323 135275 "Theoretical m/z 219.031971, Mass diff 0 (1.5 ppm), SMILES ClC=1C=CC=CC1C(O)C=2C=NC=NC2, Annotation [C11H9ClN2O-H]+, Rule of HR True" +220.0406 48463 +223.03162 1274143 "Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True" +224.03886 340107 +225.04663 54849 "Theoretical m/z 225.046548, Mass diff 0 (0.36 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-3H]+, Rule of HR True" +231.0923 53552 "Theoretical m/z 231.092223, Mass diff -0.001 (0 ppm), Formula C16H11N2" +232.07594 380360 "Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO" +232.09967 52199 +232.99239 244669 "Theoretical m/z 232.991937, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-3H]+, Rule of HR True" +233.08405 997290 +235.00783 124586 "Theoretical m/z 235.007587, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True" +238.04195 729158 "Theoretical m/z 238.041808, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-5H]+, Rule of HR True" +240.05751 690775 "Theoretical m/z 240.057458, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-3H]+, Rule of HR True" +241.04176 517674 "Theoretical m/z 241.041467, Mass diff 0 (1.22 ppm), SMILES ClC=1C=CC=CC1C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13ClO-3H]+, Rule of HR True" +241.06586 115853 +242.08463 143951 +243.09258 198185 "Theoretical m/z 243.091668, Mass diff 0.001 (3.75 ppm), SMILES N=1C=NC=C(C1)C(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2-3H]+, Rule of HR True" +250.04214 378960 "Theoretical m/z 250.041808, Mass diff 0 (1.33 ppm), SMILES ClC=1C=CC=CC1C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClN-5H]+, Rule of HR True" +251.0031 434485 "Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10Cl2O-H]+, Rule of HR True" +251.02657 76166 "Theoretical m/z 251.026368, Mass diff -0.001 (0 ppm), Formula C16H8ClO" +251.05006 585923 +252.03401 1565574 "Theoretical m/z 252.033647, Mass diff 0 (1.44 ppm), SMILES ClC=1C=CC=CC1C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15ClO-6H]+, Rule of HR False" +259.00827 2379846 "Theoretical m/z 259.007593, Mass diff 0.001 (2.62 ppm), SMILES ClC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12Cl2-3H]+, Rule of HR True" +259.08661 47950 "Theoretical m/z 259.086603, Mass diff 0 (0.03 ppm), SMILES OC(C=1C=NC=NC1)(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2O-3H]+, Rule of HR True" +266.03717 318342 "Theoretical m/z 266.036712, Mass diff 0 (1.72 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-5H]+, Rule of HR True" +267.04504 216878 "Theoretical m/z 267.044537, Mass diff 0 (1.88 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-4H]+, Rule of HR False" +267.06848 215642 "Theoretical m/z 267.068353, Mass diff 0 (0.48 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15ClN2-3H]+, Rule of HR True" +268.05276 3869425 "Theoretical m/z 268.052362, Mass diff 0 (1.49 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-3H]+, Rule of HR True" +276.03445 91579 "Theoretical m/z 276.034137, Mass diff 0 (1.13 ppm), SMILES ClC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13Cl2N-H]+, Rule of HR True" +277.0527 143152 "Theoretical m/z 277.052698, Mass diff 0 (0.01 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-3H]+, Rule of HR True" +278.06161 515869 +279.06857 114232 "Theoretical m/z 279.068348, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-H]+, Rule of HR True" + +NAME: Fenbuconazole +SCANNUMBER: 3202 +RETENTIONTIME: 7.045859 +PRECURSORMZ: 337.1223 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H17N4Cl +INCHIKEY: RQDJADAKIFFEKQ-IBGZPJMESA-N +INCHI: +SMILES: N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 9 +89.03882 491858 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" +91.05441 1708709 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +103.05439 763259 "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True" +125.01532 31583906 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" +128.062 614101 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.07021 1018109 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +139.0309 716816 "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True" +155.06064 335216 "Theoretical m/z 155.060378, Mass diff 0 (1.69 ppm), SMILES N#CC(C=1C=CC=CC1)(C)CN, Annotation [C10H12N2-5H]+, Rule of HR True" +163.0309 736285 "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl" + +NAME: Fluquinconazole +SCANNUMBER: 3422 +RETENTIONTIME: 7.093534 +PRECURSORMZ: 376.0173 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H8N5OCl2F +INCHIKEY: IJJVMEJXYNJXOJ-UHFFFAOYSA-N +INCHI: +SMILES: Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 22 +108.02471 848273 "Theoretical m/z 108.0244, Mass diff 0 (2.87 ppm), SMILES FC1=CC=C(N)C=C1, Annotation [C6H6FN-3H]+, Rule of HR True" +123.99523 983397 "Theoretical m/z 123.994851, Mass diff 0 (3.05 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True" +126.03514 85852 "Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO" +158.97679 294325 "Theoretical m/z 158.976831, Mass diff -0.001 (0 ppm), Formula C7H5Cl2" +163.03033 1264696 "Theoretical m/z 163.030216, Mass diff 0 (0.7 ppm), SMILES O=C1NC=NC=2C=CC(F)=CC12, Annotation [C8H5FN2O-H]+, Rule of HR True" +181.04097 120423 "Theoretical m/z 181.040188, Mass diff -0.001 (0 ppm), Formula C11H5N2O" +195.05714 105799 +243.01224 134077 "Theoretical m/z 243.012529, Mass diff 0 (0 ppm), Formula C13H5ClFN2" +244.01985 783328 "Theoretical m/z 244.019867, Mass diff -0.001 (0 ppm), Formula C16H3FNO" +251.97818 94741 "Theoretical m/z 251.978308, Mass diff 0 (0 ppm), Formula C12H5Cl2FN" +272.01474 3792436 "Theoretical m/z 272.014716, Mass diff 0 (0.09 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3, Annotation [C14H8ClFN2O-2H]+, Rule of HR False" +278.98978 1325774 "Theoretical m/z 278.988672, Mass diff 0.001 (3.97 ppm), SMILES FC1=CC=C(N=CNC2=CC=C(Cl)C=C2Cl)C=C1, Annotation [C13H9Cl2FN2-3H]+, Rule of HR True" +279.97287 100928 "Theoretical m/z 279.97268, Mass diff 0 (0.68 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1Cl)C=2C=CC=C(F)C2, Annotation [C13H8Cl2FNO-3H]+, Rule of HR True" +287.02576 171499 +306.98392 7738432 "Theoretical m/z 306.98357, Mass diff 0 (1.14 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3Cl, Annotation [C14H7Cl2FN2O-H]+, Rule of HR True" +313.02911 148350 "Theoretical m/z 313.02868, Mass diff 0 (1.37 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3, Annotation [C15H10ClFN4O-3H]+, Rule of HR True" +314.03632 96754 +324.99539 291864 +331.97888 91552 "Theoretical m/z 331.978825, Mass diff 0 (0.16 ppm), SMILES O=C(C=1C=CC=C(F)C1)N(C2=CC=C(Cl)C=C2Cl)CNC=N, Annotation [C15H12Cl2FN3O-7H]+, Rule of HR True" +339.01056 449848 +349.00613 731296 "Theoretical m/z 349.005359, Mass diff 0.001 (2.21 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3Cl, Annotation [C15H9Cl2FN4O-H]+, Rule of HR True" +349.98984 271485 + +NAME: Flutriafol +SCANNUMBER: 1408 +RETENTIONTIME: 5.240544 +PRECURSORMZ: 302.1111 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H13N3OF2 +INCHIKEY: JWUCHKBSVLQQCO-INIZCTEOSA-N +INCHI: +SMILES: Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 11 +109.04492 5549990 "Theoretical m/z 109.044803, Mass diff 0 (1.07 ppm), SMILES FC=1C=CC=CC1C, Annotation [C7H7F-H]+, Rule of HR True" +113.03991 603136 "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO" +123.02199 197823 +123.02419 14667272 "Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC=1C=CC=CC1CO, Annotation [C7H7FO-3H]+, Rule of HR True" +123.03517 2231147 +137.03973 187845 "Theoretical m/z 137.039728, Mass diff 0 (0.02 ppm), SMILES FC=1C=CC=CC1C(O)C, Annotation [C8H9FO-3H]+, Rule of HR True" +165.06996 216662 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +194.05283 196543 "Theoretical m/z 194.052629, Mass diff 0 (1.03 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-6H]+, Rule of HR False" +195.06081 577107 "Theoretical m/z 195.060454, Mass diff 0 (1.82 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-5H]+, Rule of HR True" +214.05884 311976 +215.0668 353163 "Theoretical m/z 215.06669, Mass diff 0 (0.51 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2F)C, Annotation [C14H12F2-3H]+, Rule of HR True" + +NAME: Fuberidazole +SCANNUMBER: 1202 +RETENTIONTIME: 2.456748 +PRECURSORMZ: 185.0715 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H8N2O +INCHIKEY: UYJUZNLFJAWNEZ-UHFFFAOYSA-N +INCHI: +SMILES: c1coc(c1)c1nc2c([nH]1)cccc2 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 15 +92.0498 2714348 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +103.05439 924742 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +118.05279 1356359 "Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2]+, Rule of HR False" +119.06059 1561269 "Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2+H]+, Rule of HR True" +128.04956 416024 "Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True" +129.04501 934098 "Theoretical m/z 129.044717, Mass diff 0 (2.27 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-3H]+, Rule of HR True" +129.05762 1711080 "Theoretical m/z 129.057303, Mass diff 0 (2.46 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-2H]+, Rule of HR False" +130.06528 5627980 "Theoretical m/z 130.065128, Mass diff 0 (1.17 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-H]+, Rule of HR True" +131.06062 2006719 "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True" +142.05298 1703655 +143.06068 769483 "Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True" +155.06064 2222038 "Theoretical m/z 155.060373, Mass diff 0 (1.72 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-3H]+, Rule of HR True" +156.06877 35950644 "Theoretical m/z 156.068198, Mass diff 0.001 (3.67 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-2H]+, Rule of HR False" +157.07619 39653584 "Theoretical m/z 157.076023, Mass diff 0 (1.06 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-H]+, Rule of HR True" +185.0714 6790632 "Theoretical m/z 185.070936, Mass diff 0 (2.51 ppm), SMILES N=1C=2C=CC=CC2NC1C=3OC=CC3, Annotation [C11H8N2O+H]+, Rule of HR True" + +NAME: Cyproconazole_1 +SCANNUMBER: 1619 +RETENTIONTIME: 6.138374 +PRECURSORMZ: 292.122 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H18N3OCl +INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N +INCHI: +SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 4 +89.03882 111896 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +125.01532 6537308 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" +138.99483 329090 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True" +139.00581 166501 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" + +NAME: Cyproconazole_2 +SCANNUMBER: 1786 +RETENTIONTIME: 6.36811 +PRECURSORMZ: 292.1225 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H18N3OCl +INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N +INCHI: +SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 4 +89.03882 144933 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +125.01532 8553550 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" +138.99483 403028 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True" +139.00581 198856 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" + +NAME: Diclobutrazol +SCANNUMBER: 2657 +RETENTIONTIME: 6.830443 +PRECURSORMZ: 328.0983 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H19N3OCl2 +INCHIKEY: URDNHJIVMYZFRT-UHFFFAOYSA-N +INCHI: +SMILES: Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 11 +122.99965 485826 "Theoretical m/z 122.999605, Mass diff 0 (0.37 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True" +125.01532 529574 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True" +137.01562 496542 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" +158.97626 45675696 "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" +164.03891 599051 +172.9556 1689517 "Theoretical m/z 172.956095, Mass diff 0 (0 ppm), Formula C7H3Cl2O" +172.99223 1044544 "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True" +174.97104 486149 "Theoretical m/z 174.971745, Mass diff 0 (0 ppm), Formula C7H5Cl2O" +186.97108 498843 "Theoretical m/z 186.971745, Mass diff 0 (0 ppm), Formula C8H5Cl2O" +190.96622 746907 +199.00793 579087 "Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2" + +NAME: Difenoconazole +SCANNUMBER: 4342 +RETENTIONTIME: 7.351549 +PRECURSORMZ: 406.0727 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H17N3O3Cl2 +INCHIKEY: BQYJATMQXGBDHF-UHFFFAOYSA-N +INCHI: +SMILES: CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 13 +129.07021 341601 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +139.00626 338485 "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2" +141.01048 334473 "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO" +152.06247 924840 +153.07042 500230 "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9" +181.06517 598188 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" +187.03149 1315167 "Theoretical m/z 187.031453, Mass diff -0.001 (0 ppm), Formula C12H8Cl" +188.03915 3752594 +215.02702 454036 "Theoretical m/z 215.026368, Mass diff -0.001 (0 ppm), Formula C13H8ClO" +216.03418 363614 "Theoretical m/z 216.03468, Mass diff 0 (0 ppm), Formula C10H12Cl2N" +223.00838 2665156 "Theoretical m/z 223.008131, Mass diff -0.001 (0 ppm), Formula C12H9Cl2" +251.0031 32513990 "Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)C)C=C1, Annotation [C13H10Cl2O-H]+, Rule of HR True" +264.98291 3756956 "Theoretical m/z 264.981775, Mass diff 0.001 (4.28 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)CO)C=C1, Annotation [C13H10Cl2O2-3H]+, Rule of HR True" + +NAME: Diniconazole +SCANNUMBER: 3119 +RETENTIONTIME: 6.999194 +PRECURSORMZ: 326.0832 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H17N3OCl2 +INCHIKEY: FBOUIAKEJMZPQG-CQSZACIVSA-N +INCHI: +SMILES: Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 52 +87.0807 115189 "Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True" +110.0716 52760 "Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=1C=NN(C1)C(=C)C, Annotation [C5H7N3+H]+, Rule of HR True" +123.00002 65949 "Theoretical m/z 122.999605, Mass diff 0 (3.38 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True" +136.00755 116731 +137.01562 125799 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" +141.07028 87788 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +143.08594 53581 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" +145.0649 52799 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" +148.08749 54447 "Theoretical m/z 148.086923, Mass diff 0.001 (3.83 ppm), SMILES N=1C=NN(C1)C(=C)CC(C)C, Annotation [C8H13N3-3H]+, Rule of HR True" +150.02344 61653 +153.07042 57255 "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9" +154.07816 75541 +158.97679 4013011 "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" +162.0233 223821 +164.03891 43958 +165.01022 141964 "Theoretical m/z 165.010717, Mass diff 0 (0 ppm), Formula C9H6ClO" +166.0183 79777 "Theoretical m/z 166.01903, Mass diff 0 (0 ppm), Formula C6H10Cl2N" +169.10155 324107 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13" +170.97658 348553 "Theoretical m/z 170.976276, Mass diff 0 (1.78 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2-H]+, Rule of HR True" +172.95621 929271 "Theoretical m/z 172.956095, Mass diff -0.001 (0 ppm), Formula C7H3Cl2O" +172.96719 160833 "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2" +172.99223 196389 "Theoretical m/z 172.991926, Mass diff 0 (1.76 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2+H]+, Rule of HR True" +175.0313 83110 "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl" +176.03931 389366 +179.02609 125863 "Theoretical m/z 179.026368, Mass diff 0 (0 ppm), Formula C10H8ClO" +180.03384 98155 "Theoretical m/z 180.03468, Mass diff 0 (0 ppm), Formula C7H12Cl2N" +182.07175 55824 "Theoretical m/z 182.071822, Mass diff 0 (0 ppm), Formula C11H8N3" +182.97643 126111 "Theoretical m/z 182.976281, Mass diff 0 (0.81 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-3H]+, Rule of HR True" +184.99236 46623 "Theoretical m/z 184.991932, Mass diff 0 (2.32 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-H]+, Rule of HR True" +185.98766 43685 "Theoretical m/z 185.987186, Mass diff 0 (2.55 ppm), SMILES ClC1=CC=C(C=CN)C(Cl)=C1, Annotation [C8H7Cl2N-H]+, Rule of HR True" +189.0215 81465 "Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2" +189.04662 463062 "Theoretical m/z 189.047103, Mass diff 0 (0 ppm), Formula C12H10Cl" +190.02985 105876 "Theoretical m/z 190.029289, Mass diff -0.001 (0 ppm), Formula C13H4NO" +191.02502 124599 "Theoretical m/z 191.024538, Mass diff -0.001 (0 ppm), Formula C12H3N2O" +193.04185 237565 "Theoretical m/z 193.042018, Mass diff 0 (0 ppm), Formula C11H10ClO" +196.99208 133380 "Theoretical m/z 196.992481, Mass diff 0 (0 ppm), Formula C10H7Cl2" +203.03725 47288 "Theoretical m/z 203.037601, Mass diff 0 (0 ppm), Formula C11H8ClN2" +203.06287 40626 "Theoretical m/z 203.062209, Mass diff 0.001 (3.25 ppm), SMILES ClC=1C=CC=CC1C=CCC(C)(C)C, Annotation [C13H17Cl-5H]+, Rule of HR True" +204.07076 337511 +205.01678 42726 "Theoretical m/z 205.016865, Mass diff 0 (0 ppm), Formula C10H6ClN2O" +207.0574 131489 "Theoretical m/z 207.057668, Mass diff 0 (0 ppm), Formula C12H12ClO" +209.9998 62865 +216.03247 187324 "Theoretical m/z 216.032297, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-3H]+, Rule of HR True" +217.0407 287524 "Theoretical m/z 217.040122, Mass diff 0.001 (2.67 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-2H]+, Rule of HR False" +224.01547 69804 +230.04839 54464 "Theoretical m/z 230.0485, Mass diff 0 (0 ppm), Formula C12H9ClN3" +234.04297 67828 "Theoretical m/z 234.042865, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)CO, Annotation [C11H10ClN3O-H]+, Rule of HR True" +240.0096 86885 "Theoretical m/z 240.008985, Mass diff 0.001 (2.56 ppm), SMILES ClC1=CC=C(C=CN2N=CN=C2)C(Cl)=C1, Annotation [C10H7Cl2N3+H]+, Rule of HR True" +252.00932 126391 "Theoretical m/z 252.008976, Mass diff 0 (1.37 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)C)C(Cl)=C1, Annotation [C11H9Cl2N3-H]+, Rule of HR True" +264.0097 43206 "Theoretical m/z 264.009528, Mass diff -0.001 (0 ppm), Formula C12H8Cl2N3" +270.01987 48934 "Theoretical m/z 270.019545, Mass diff 0 (1.21 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CO)C(Cl)=C1, Annotation [C11H9Cl2N3O+H]+, Rule of HR True" +278.02554 102202 "Theoretical m/z 278.024621, Mass diff 0.001 (3.3 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CCC)C(Cl)=C1, Annotation [C13H13Cl2N3-3H]+, Rule of HR True" + +NAME: Epoxiconazole +SCANNUMBER: 3124 +RETENTIONTIME: 6.999194 +PRECURSORMZ: 330.0806 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H13N3OClF +INCHIKEY: ZMYFCFLJBGAQRS-IAGOWNOFSA-N +INCHI: +SMILES: Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 12 +91.05464 783917 "Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +101.03878 454726 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" +113.01572 623551 "Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True" +113.04023 604178 "Theoretical m/z 113.040268, Mass diff -0.001 (0 ppm), Formula C6H6FO" +119.04978 1591248 "Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O" +121.04307 362239 +121.04521 27069946 "Theoretical m/z 121.044809, Mass diff 0 (3.32 ppm), SMILES FC1=CC=C(C=C1)CC, Annotation [C8H9F-3H]+, Rule of HR True" +123.02455 5942544 "Theoretical m/z 123.024072, Mass diff 0 (3.89 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True" +123.03517 2030362 +129.04501 7068444 "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2" +138.99483 468356 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True" +141.01048 1219612 "Theoretical m/z 141.010166, Mass diff 0 (2.23 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-H]+, Rule of HR True" + +NAME: Etaconazole +SCANNUMBER: 2581 +RETENTIONTIME: 6.802904 +PRECURSORMZ: 328.0626 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H15N3O2Cl2 +INCHIKEY: DWRKFAJEBUWTQM-UHFFFAOYSA-N +INCHI: +SMILES: CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 10 +122.99965 480348 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" +125.01532 599928 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" +137.01562 455760 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" +158.97626 39434140 "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" +164.03891 610435 +172.9556 1469728 "Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True" +172.99223 970218 "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True" +174.97166 597883 "Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True" +190.96622 527039 "Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True" +199.00793 567443 "Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2" + +NAME: Ethirimol +SCANNUMBER: 1043 +RETENTIONTIME: 2.246086 +PRECURSORMZ: 210.1608 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H19N3O +INCHIKEY: BBXXLROWFHWFQY-UHFFFAOYSA-N +INCHI: +SMILES: CCCCc1c(O)nc(=NCC)[nH]c1C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 32 +93.07027 325229 "Theoretical m/z 93.069877, Mass diff 0 (4.23 ppm), SMILES C=C(C)CCCC, Annotation [C7H14-5H]+, Rule of HR True" +95.06072 869968 "Theoretical m/z 95.060375, Mass diff 0 (3.63 ppm), SMILES N1=CC=C(NC1)C, Annotation [C5H8N2-H]+, Rule of HR True" +95.08585 891568 "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True" +96.0446 781962 "Theoretical m/z 96.044389, Mass diff 0 (2.2 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-3H]+, Rule of HR True" +97.03999 1008744 "Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True" +98.06031 16588468 "Theoretical m/z 98.060039, Mass diff 0 (2.76 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-H]+, Rule of HR True" +105.07019 215544 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.07314 1858556 "Theoretical m/z 107.072949, Mass diff 0 (1.79 ppm), SMILES N=CC(=C)CCCC, Annotation [C7H13N-4H]+, Rule of HR False" +109.0761 345145 "Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True" +110.06044 242964 "Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES N=C(O)C(=CC)CC, Annotation [C6H11NO-3H]+, Rule of HR True" +110.0716 341679 "Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=C1N=CC=C(N1)C, Annotation [C5H7N3+H]+, Rule of HR True" +110.09671 170712 "Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True" +111.07922 353713 +112.11221 261603 "Theoretical m/z 112.112072, Mass diff 0 (1.23 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-H]+, Rule of HR True" +114.06642 269861 "Theoretical m/z 114.066188, Mass diff 0 (2.03 ppm), SMILES OC=NC(=NCC)N, Annotation [C4H9N3O-H]+, Rule of HR True" +120.081 391118 "Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True" +122.07138 761007 "Theoretical m/z 122.07127, Mass diff 0 (0.9 ppm), SMILES N1=CC=C(NC1=NC)C, Annotation [C6H9N3-H]+, Rule of HR True" +122.08405 230087 +122.09672 693029 "Theoretical m/z 122.096422, Mass diff 0 (2.44 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True" +123.05569 456004 "Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=NCNC(=C1C)C, Annotation [C6H10N2O-3H]+, Rule of HR True" +124.06344 347297 +138.06627 3057256 "Theoretical m/z 138.066181, Mass diff 0 (0.65 ppm), SMILES OC1=NC(=NC)NC(=C1)C, Annotation [C6H9N3O-H]+, Rule of HR True" +139.07446 2046408 +140.10709 14705233 "Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True" +150.10286 1256237 "Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N=C1N=CC(=CN1)CCCC, Annotation [C8H13N3-H]+, Rule of HR True" +152.08211 570565 "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True" +165.10242 2897067 "Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES N=CN=C(O)C(=CC)CCCC, Annotation [C9H16N2O-3H]+, Rule of HR True" +166.09755 407251 "Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES N=C1N=C(O)C(=CN1)CCCC, Annotation [C8H13N3O-H]+, Rule of HR True" +167.10577 1091732 +182.12912 2661313 "Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True" +193.13402 1554662 "Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True" +210.15997 2414378 "Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True" + +NAME: Hexaconazole +SCANNUMBER: 2543 +RETENTIONTIME: 6.793731 +PRECURSORMZ: 314.0833 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H17N3OCl2 +INCHIKEY: STMIIPIFODONDC-AWEZNQCLSA-N +INCHI: +SMILES: CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 16 +115.05463 149487 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +123.00002 104704 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" +125.0157 1580755 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" +129.01041 156034 "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO" +136.00755 162737 +139.00626 458884 "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2" +146.97656 554008 "Theoretical m/z 146.976286, Mass diff 0 (1.87 ppm), SMILES ClC1=CC=CC(Cl)=C1, Annotation [C6H4Cl2+H]+, Rule of HR True" +149.01559 424582 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" +150.02344 1003022 +153.01047 351412 "Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO" +158.97679 7629371 "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" +170.97658 545468 "Theoretical m/z 170.976281, Mass diff 0 (1.75 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-3H]+, Rule of HR True" +172.99223 112377 "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True" +174.97166 740773 "Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True" +184.99236 690533 "Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True" +188.98734 151249 "Theoretical m/z 188.98685, Mass diff 0 (2.59 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-H]+, Rule of HR True" + +NAME: Ipconazole +SCANNUMBER: 3476 +RETENTIONTIME: 7.112235 +PRECURSORMZ: 334.1694 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H24N3OCl +INCHIKEY: QTYCMDBMOLSEAM-UHFFFAOYSA-N +INCHI: +SMILES: CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 18 +89.03882 79221 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" +95.08585 152078 "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCC(C)C, Annotation [C7H16-5H]+, Rule of HR True" +109.10148 351087 "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC(C)C1CCCC1, Annotation [C8H16-3H]+, Rule of HR True" +115.05463 110112 "Theoretical m/z 115.054229, Mass diff 0 (3.49 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True" +116.06245 125067 "Theoretical m/z 116.062054, Mass diff 0 (3.41 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False" +125.01532 7756546 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" +128.06239 168573 "Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False" +130.078 83461 +139.03134 219182 "Theoretical m/z 139.030903, Mass diff 0 (3.15 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True" +142.07797 176298 +149.01559 120448 "Theoretical m/z 149.015258, Mass diff 0 (2.23 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-5H]+, Rule of HR True" +151.03107 544953 "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True" +155.06064 99629 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" +156.09335 164234 +163.0309 672001 "Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True" +165.04663 173374 "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True" +177.04655 269267 "Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CCCCC, Annotation [C11H15Cl-5H]+, Rule of HR True" +191.06258 291856 "Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)CC2CCCC2, Annotation [C12H15Cl-3H]+, Rule of HR True" + +NAME: Metconazole +SCANNUMBER: 3161 +RETENTIONTIME: 7.017605 +PRECURSORMZ: 320.1538 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H22N3OCl +INCHIKEY: XWPZUHJBOLQNMN-UHFFFAOYSA-N +INCHI: +SMILES: OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 13 +95.08585 468079 "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES CC1(C)CCCC1, Annotation [C7H14-3H]+, Rule of HR True" +107.08563 155599 "Theoretical m/z 107.085525, Mass diff 0 (0.98 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-5H]+, Rule of HR True" +125.01532 7873925 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" +128.06239 109318 "Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False" +139.0309 414801 "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True" +141.07028 83342 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +142.07797 413140 +151.03107 437268 "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True" +156.09335 90865 +163.0309 398692 "Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True" +165.04663 82686 "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True" +177.04655 645875 "Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC(C)CC, Annotation [C11H15Cl-5H]+, Rule of HR True" +191.06258 194319 "Theoretical m/z 191.062209, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CCCCCC, Annotation [C12H17Cl-5H]+, Rule of HR True" + +NAME: Nuarimol +SCANNUMBER: 1883 +RETENTIONTIME: 6.452959 +PRECURSORMZ: 315.0705 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H12N2OClF +INCHIKEY: SAPGTCDSBGMXCD-KRWDZBQOSA-N +INCHI: +SMILES: Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 59 +113.03991 15277 "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO" +123.02419 689099 "Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True" +123.03554 68936 "Theoretical m/z 123.035851, Mass diff 0 (0 ppm), Formula C6H4FN2" +128.04956 14564 "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N" +129.01041 14843 "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO" +133.0451 22041 "Theoretical m/z 133.044809, Mass diff 0 (2.19 ppm), SMILES FC1=CC=C(C=C1)CC=C, Annotation [C9H9F-3H]+, Rule of HR True" +138.99483 1332636 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True" +139.00581 94456 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" +140.02657 19300 "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN" +146.06032 14189 "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO" +148.05606 39683 "Theoretical m/z 148.055703, Mass diff 0 (2.41 ppm), SMILES FC1=CC=C(C=C1)CCC=N, Annotation [C9H10FN-3H]+, Rule of HR True" +149.01559 14981 "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True" +155.06064 19858 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" +156.06824 55221 "Theoretical m/z 156.068748, Mass diff 0 (0 ppm), Formula C10H8N2" +157.07619 36997 "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2" +164.0265 18608 "Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True" +175.06673 21221 "Theoretical m/z 175.066598, Mass diff 0 (0.75 ppm), SMILES FC1=CC=C(C=C1)CCC=NC=N, Annotation [C10H11FN2-3H]+, Rule of HR True" +176.05058 19072 "Theoretical m/z 176.050622, Mass diff 0 (0.24 ppm), SMILES FC1=CC=C(C=C1)C(O)C(=C)C=N, Annotation [C10H10FNO-3H]+, Rule of HR True" +177.06996 49682 "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9" +183.0555 30209 "Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True" +183.06081 88118 "Theoretical m/z 183.060449, Mass diff 0 (1.97 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2, Annotation [C13H11F-3H]+, Rule of HR True" +184.06332 19768 +184.06868 59202 +196.06854 97299 +197.07671 61139 "Theoretical m/z 197.076104, Mass diff 0.001 (3.07 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)C, Annotation [C14H13F-3H]+, Rule of HR True" +203.0621 35166 "Theoretical m/z 203.061512, Mass diff 0.001 (2.9 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=NC=NC2, Annotation [C11H9FN2O-H]+, Rule of HR True" +204.06998 19803 +204.08092 49291 "Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N" +205.06487 29754 "Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O" +207.06059 882384 "Theoretical m/z 207.060454, Mass diff 0 (0.65 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-5H]+, Rule of HR True" +208.0686 634275 +209.07669 25592 "Theoretical m/z 209.076104, Mass diff 0.001 (2.8 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-3H]+, Rule of HR True" +217.0218 165488 "Theoretical m/z 217.021478, Mass diff 0 (1.48 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-3H]+, Rule of HR True" +219.03754 41019 "Theoretical m/z 219.037128, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-H]+, Rule of HR True" +222.07198 384808 "Theoretical m/z 222.071349, Mass diff 0.001 (2.84 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-5H]+, Rule of HR True" +223.03162 30017 "Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True" +223.0799 43854 +224.08748 416242 "Theoretical m/z 224.086999, Mass diff 0 (2.15 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-3H]+, Rule of HR True" +225.07111 247098 "Theoretical m/z 225.071023, Mass diff 0 (0.39 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13FO-3H]+, Rule of HR True" +225.09467 22048 +231.03761 14704 "Theoretical m/z 231.037134, Mass diff 0 (2.06 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)C, Annotation [C14H12ClF-3H]+, Rule of HR True" +232.07594 99246 "Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO" +234.07179 197210 "Theoretical m/z 234.071349, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FN-5H]+, Rule of HR True" +235.032 192527 "Theoretical m/z 235.032047, Mass diff 0 (0.2 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10ClFO-H]+, Rule of HR True" +235.05521 28642 "Theoretical m/z 235.055918, Mass diff 0 (0 ppm), Formula C16H8FO" +235.07939 264307 +236.06332 486776 "Theoretical m/z 236.063188, Mass diff 0 (0.56 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15FO-6H]+, Rule of HR False" +242.08463 14147 +243.03766 1030291 "Theoretical m/z 243.037134, Mass diff 0.001 (2.17 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12ClF-3H]+, Rule of HR True" +250.06654 105369 "Theoretical m/z 250.066268, Mass diff 0 (1.09 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-5H]+, Rule of HR True" +251.07462 143926 "Theoretical m/z 251.074093, Mass diff 0.001 (2.1 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-4H]+, Rule of HR False" +251.0981 73184 "Theoretical m/z 251.097909, Mass diff 0 (0.76 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15FN2-3H]+, Rule of HR True" +252.08234 1413294 "Theoretical m/z 252.081918, Mass diff 0 (1.67 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-3H]+, Rule of HR True" +260.06421 35847 "Theoretical m/z 260.063678, Mass diff 0.001 (2.04 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13ClFN-H]+, Rule of HR True" +261.08243 111553 "Theoretical m/z 261.082239, Mass diff 0 (0.73 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-3H]+, Rule of HR True" +262.0907 121243 +263.09796 32958 "Theoretical m/z 263.097889, Mass diff 0 (0.27 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-H]+, Rule of HR True" +269.04013 16405 +270.04846 16960 "Theoretical m/z 270.048028, Mass diff 0 (1.6 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2Cl, Annotation [C16H13ClFN-3H]+, Rule of HR True" + +NAME: Paclobutrazol +SCANNUMBER: 1764 +RETENTIONTIME: 6.358851 +PRECURSORMZ: 294.1362 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H20N3OCl +INCHIKEY: RMOGWMIKYWRTKW-UONOGXRCSA-N +INCHI: +SMILES: OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 22 +87.0807 394679 "Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True" +89.03882 144548 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" +91.05441 100589 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +95.04928 72012 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" +102.04659 60868 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +103.05439 512214 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +113.0154 191248 "Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True" +115.0543 61507 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.06211 61856 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" +125.01532 6037114 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" +126.01882 85997 +127.01254 4019573 +129.07021 226797 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +130.078 602958 +137.01562 331896 "Theoretical m/z 137.015252, Mass diff 0 (2.68 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-3H]+, Rule of HR True" +139.0309 780894 "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True" +140.99162 137268 +141.00285 65567 +141.01048 108664 "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO" +151.03107 202825 "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True" +165.04663 986782 "Theoretical m/z 165.047103, Mass diff 0 (0 ppm), Formula C10H10Cl" +173.50876 86407 + +NAME: Penconazole +SCANNUMBER: 2459 +RETENTIONTIME: 6.747501 +PRECURSORMZ: 284.0724 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H15N3Cl2 +INCHIKEY: WKBPZYKAUNRMKP-JTQLQIEISA-N +INCHI: +SMILES: CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 5 +102.04659 746383 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +122.99965 1405085 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" +137.01562 2859486 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" +158.97626 62049868 "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" +172.99223 3885430 "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True" + +NAME: Propiconazole +SCANNUMBER: 3131 +RETENTIONTIME: 6.999194 +PRECURSORMZ: 342.0777 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H17N3O2Cl2 +INCHIKEY: STJLVHWMYQXCPB-UHFFFAOYSA-N +INCHI: +SMILES: CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 5 +122.99965 303053 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" +158.97626 24240670 "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" +172.9556 1323126 "Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True" +186.97108 391981 "Theoretical m/z 186.9712, Mass diff 0 (0.64 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-3H]+, Rule of HR True" +190.96622 431621 "Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True" + +NAME: Tebuconazole +SCANNUMBER: 2993 +RETENTIONTIME: 6.933391 +PRECURSORMZ: 308.1532 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H22N3OCl +INCHIKEY: PXMNMQRDXWABCY-INIZCTEOSA-N +INCHI: +SMILES: Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 15 +89.03882 78455 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" +103.05439 150981 "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True" +115.0543 806550 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.06211 1104744 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" +125.01532 7312966 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" +129.07021 192428 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +130.078 394675 +133.06488 89665 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" +137.01562 81241 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" +139.0309 552019 "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True" +143.06068 143813 "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2" +144.09352 109186 "Theoretical m/z 144.0939, Mass diff 0 (0 ppm), Formula C11H12" +151.03107 2225088 "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True" +165.04663 474739 "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True" +179.0621 93619 "Theoretical m/z 179.062753, Mass diff 0 (0 ppm), Formula C11H12Cl" + +NAME: Tetraconazole +SCANNUMBER: 1845 +RETENTIONTIME: 6.434036 +PRECURSORMZ: 372.0302 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H11N3OCl2F4 +INCHIKEY: LQDARGUHUSPFNL-QMMMGPOBSA-N +INCHI: +SMILES: Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 6 +115.05463 210733 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +149.01559 493803 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" +150.02344 1143618 "Theoretical m/z 150.023428, Mass diff -0.001 (0 ppm), Formula C4H6ClFN3" +158.97679 15780315 "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" +176.96693 301907 "Theoretical m/z 176.967409, Mass diff 0 (0 ppm), Formula C7H4Cl2F" +184.99236 249943 "Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True" + +NAME: Triflumizole +SCANNUMBER: 2640 +RETENTIONTIME: 6.821252 +PRECURSORMZ: 346.094 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H15N3OClF3 +INCHIKEY: HSMVPDGQOIQYSR-UHFFFAOYSA-N +INCHI: +SMILES: CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 2 +278.05542 29552484 "Theoretical m/z 278.055408, Mass diff 0 (0.04 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=CCOCCC, Annotation [C12H13ClF3NO-H]+, Rule of HR True" +346.09351 955540 "Theoretical m/z 346.092848, Mass diff 0.001 (1.91 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=C(N2C=NC=C2)COCCC, Annotation [C15H15ClF3N3O+H]+, Rule of HR True" + +NAME: Triticonazole +SCANNUMBER: 2549 +RETENTIONTIME: 6.793731 +PRECURSORMZ: 318.1369 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H20N3OCl +INCHIKEY: PPDBOQMNKNNODG-QGZVFWFLSA-N +INCHI: +SMILES: OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 59 +89.03882 57349 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" +91.05464 43853 "Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +95.04953 68354 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" +95.08585 78735 "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCC(C)(C)CC, Annotation [C7H16-5H]+, Rule of HR True" +105.04505 52373 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" +105.07019 44975 "Theoretical m/z 105.069876, Mass diff 0 (2.99 ppm), SMILES C=CC=1C=CC=CC1, Annotation [C8H8+H]+, Rule of HR True" +109.06509 75668 "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O" +109.10148 51915 "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-3H]+, Rule of HR True" +113.01572 53023 "Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True" +115.05463 68376 "Theoretical m/z 115.054223, Mass diff 0 (3.53 ppm), SMILES C=1C=CC(=CC1)C=CC, Annotation [C9H10-3H]+, Rule of HR True" +123.0806 45319 "Theoretical m/z 123.080438, Mass diff 0 (1.32 ppm), SMILES OC1C(=C)CCC1(C)C, Annotation [C8H14O-3H]+, Rule of HR True" +124.08866 67815 "Theoretical m/z 124.088268, Mass diff 0 (3.16 ppm), SMILES OC1(C)CCCC1(C)C, Annotation [C8H16O-4H]+, Rule of HR False" +125.0157 4347652 "Theoretical m/z 125.015255, Mass diff 0 (3.56 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" +127.01254 310325 +128.06239 303332 "Theoretical m/z 128.062054, Mass diff 0 (2.62 ppm), SMILES C=1C=CC(=CC1)C=CCC, Annotation [C10H12-4H]+, Rule of HR False" +130.078 46406 +138.99483 44710 "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO" +139.03134 105057 "Theoretical m/z 139.030897, Mass diff 0 (3.19 ppm), SMILES ClC1=CC=C(C=C)C=C1, Annotation [C8H7Cl+H]+, Rule of HR True" +141.0033 76537 +141.01048 71845 "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO" +141.07028 162099 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +142.07797 64263 +145.0649 84426 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" +149.01559 164192 "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-3H]+, Rule of HR True" +150.97079 108504 +151.01263 78052 +151.03107 81877 "Theoretical m/z 151.030903, Mass diff 0 (1.11 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-H]+, Rule of HR True" +152.0202 168874 +152.06247 59642 +153.06992 138585 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.07816 168480 +155.00728 52088 +155.06064 174636 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" +155.07307 63253 "Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N" +155.08603 105852 "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11" +156.09389 497246 +160.97346 52002 +161.97681 59631 +162.0233 93274 +162.97058 1449389 "Theoretical m/z 162.969915, Mass diff -0.001 (0 ppm), Formula C7ClN2O" +163.0309 743940 "Theoretical m/z 163.030908, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-3H]+, Rule of HR True" +165.04663 51233 "Theoretical m/z 165.046558, Mass diff 0 (0.44 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-H]+, Rule of HR True" +165.06996 567265 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +166.07343 191274 +167.0768 126513 +167.08606 45824 "Theoretical m/z 167.086075, Mass diff -0.001 (0 ppm), Formula C13H11" +174.97041 93433 "Theoretical m/z 174.969915, Mass diff -0.001 (0 ppm), Formula C8ClN2O" +175.0313 553302 "Theoretical m/z 175.030898, Mass diff 0 (2.3 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-5H]+, Rule of HR True" +176.03931 76155 +177.04655 73758 "Theoretical m/z 177.046548, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-3H]+, Rule of HR True" +178.96568 128779 +181.10179 157033 "Theoretical m/z 181.10118, Mass diff 0.001 (3.37 ppm), SMILES C=1C=CC(=CC1)C=C2CCC(C)(C)C2, Annotation [C14H18-5H]+, Rule of HR True" +185.07611 76498 +188.98663 142622 +189.04662 686868 "Theoretical m/z 189.046554, Mass diff 0 (0.35 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-5H]+, Rule of HR True" +189.05568 66741 +190.04179 48399 "Theoretical m/z 190.041808, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CCN, Annotation [C11H14ClN-5H]+, Rule of HR True" +191.06258 581232 "Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-3H]+, Rule of HR True" +196.12456 74697 + +NAME: Spinetoram L +SCANNUMBER: 3229 +RETENTIONTIME: 6.970665 +PRECURSORMZ: 760.5021 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C43H69NO10 +INCHIKEY: KWVYSEWJJXXTEZ-GDMNSMANSA-N +INCHI: +SMILES: CCOC1C(OC)C(OC2CC3C(C2)C(=CC2C3C=C3C2CC(=O)OC(CC)CCCC(C(C3=O)C)OC2CCC(C(O2)C)N(C)C)C)OC(C1OC)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 21 +85.06505 76410 "Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True" +87.04429 159491 "Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True" +95.04928 101292 "Theoretical m/z 95.049144, Mass diff 0 (1.43 ppm), SMILES O=CC1=CCCC1, Annotation [C6H8O-H]+, Rule of HR True" +97.06514 990457 "Theoretical m/z 97.064788, Mass diff 0 (3.63 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True" +98.09655 3217928 "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True" +99.04415 293676 "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True" +99.08067 604833 "Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True" +101.06004 88798 "Theoretical m/z 101.059709, Mass diff 0 (3.28 ppm), SMILES O(C)CCOCC, Annotation [C5H12O2-3H]+, Rule of HR True" +111.04435 94328 "Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True" +115.0755 369305 "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True" +124.11241 164399 "Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N" +125.05997 306356 "Theoretical m/z 125.059703, Mass diff 0 (2.13 ppm), SMILES O=C(O)CC1C=CCC1, Annotation [C7H10O2-H]+, Rule of HR True" +127.07556 185334 "Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True" +142.12299 6861919 "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True" +157.08623 113064 "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True" +160.13321 150610 "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True" +169.10155 133452 "Theoretical m/z 169.10118, Mass diff 0 (2.19 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1, Annotation [C13H18-5H]+, Rule of HR True" +173.50752 93996 +183.11732 117521 "Theoretical m/z 183.11682, Mass diff 0 (2.73 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C14H20-5H]+, Rule of HR True" +211.11166 121662 "Theoretical m/z 211.111739, Mass diff 0 (0.38 ppm), SMILES O=CC1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C15H20O-5H]+, Rule of HR True" +213.09132 89441 "Theoretical m/z 213.091003, Mass diff 0 (1.49 ppm), SMILES O=CC1=CC2C(C=C(C)C3CC(O)CC23)C1, Annotation [C14H18O2-5H]+, Rule of HR True" + +NAME: Emamectin benzoate +SCANNUMBER: 3373 +RETENTIONTIME: 6.999389 +PRECURSORMZ: 886.5328 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C49H75NO13 +INCHIKEY: GCKZANITAMOIAR-XWVCPFKXSA-N +INCHI: +SMILES: CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 11 +95.04928 292923 "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1CC=CC(C)C1, Annotation [C6H10O-3H]+, Rule of HR True" +98.06031 268499 "Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO" +108.08107 688810 "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N" +109.10148 229513 "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES C=CCCC(C)CC, Annotation [C8H16-3H]+, Rule of HR True" +114.0916 233366 "Theoretical m/z 114.09134, Mass diff 0 (2.28 ppm), SMILES O(C)CC(NC)CC, Annotation [C6H15NO-3H]+, Rule of HR True" +119.08569 201386 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +123.11689 375128 "Theoretical m/z 123.11683, Mass diff 0 (0.49 ppm), SMILES C=CC(C)CC(C)CC, Annotation [C9H18-3H]+, Rule of HR True" +126.09174 1876739 "Theoretical m/z 126.091889, Mass diff 0 (0 ppm), Formula C7H12NO" +140.10709 213152 "Theoretical m/z 140.107539, Mass diff 0 (0 ppm), Formula C8H14NO" +158.11794 18414448 "Theoretical m/z 158.117557, Mass diff 0 (2.42 ppm), SMILES O(C)C1CCOC(C)C1NC, Annotation [C8H17NO2-H]+, Rule of HR True" +173.50876 230972 + +NAME: Fenpropimorph +SCANNUMBER: 1283 +RETENTIONTIME: 4.613603 +PRECURSORMZ: 304.2642 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C20H33NO +INCHIKEY: RYAUSSKQMZRMAI-ALOPSCKCSA-N +INCHI: +SMILES: CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 14 +91.05441 1025363 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +98.09655 5764430 "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(CCC)CCC, Annotation [C6H15N-3H]+, Rule of HR True" +102.09142 427096 "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OC(C)CN(C)C, Annotation [C5H13NO-H]+, Rule of HR True" +105.0699 3838997 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.08563 608609 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" +116.10709 2962134 "Theoretical m/z 116.106993, Mass diff 0 (0.84 ppm), SMILES O1CCN(C)CC1C, Annotation [C6H13NO+H]+, Rule of HR True" +117.06997 1187727 "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-3H]+, Rule of HR True" +119.08569 5923314 "Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-H]+, Rule of HR True" +130.1226 4460902 "Theoretical m/z 130.122633, Mass diff 0 (0.25 ppm), SMILES O1C(C)CN(C)CC1C, Annotation [C7H15NO+H]+, Rule of HR True" +132.09351 5501752 "Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False" +145.10147 350602 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13" +147.11678 29169826 "Theoretical m/z 147.116825, Mass diff 0 (0.3 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True" +161.13254 881881 "Theoretical m/z 161.13248, Mass diff 0 (0.37 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True" +304.26379 2555976 "Theoretical m/z 304.263502, Mass diff 0 (0.95 ppm), SMILES O1C(C)CN(CC1C)CC(C)CC2=CC=C(C=C2)C(C)(C)C, Annotation [C20H33NO+H]+, Rule of HR True" + +NAME: Spirodiclofen +SCANNUMBER: 4501 +RETENTIONTIME: 7.279784 +PRECURSORMZ: 411.1127 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C21H24O4Cl2 +INCHIKEY: DTDSAWVUFPGDMX-UHFFFAOYSA-N +INCHI: +SMILES: CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 3 +313.03357 548684 +313.03952 12618725 "Theoretical m/z 313.039289, Mass diff 0 (0.74 ppm), SMILES O=C1OC2(C(O)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C15H14Cl2O3+H]+, Rule of HR True" +411.11246 2380661 "Theoretical m/z 411.11244, Mass diff 0 (0.05 ppm), SMILES O=C1OC2(C(OC(=O)C(C)(C)CC)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C21H24Cl2O4+H]+, Rule of HR True" + +NAME: Spinosad +SCANNUMBER: 2899 +RETENTIONTIME: 6.884336 +PRECURSORMZ: 732.4695 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C41H65NO10 +INCHIKEY: SRJQTHAZUNRMPR-SFGMUSMWSA-N +INCHI: +SMILES: CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=CC1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 24 +85.06505 290872 "Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True" +95.08585 281431 "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCCCC, Annotation [C7H16-5H]+, Rule of HR True" +97.06514 4107321 "Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-3H]+, Rule of HR True" +98.09655 11811636 "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True" +99.04415 1980639 "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True" +99.08067 1702591 "Theoretical m/z 99.08044, Mass diff 0 (2.32 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-H]+, Rule of HR True" +101.05976 1777858 "Theoretical m/z 101.059703, Mass diff 0 (0.56 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-H]+, Rule of HR True" +113.05991 355791 "Theoretical m/z 113.059709, Mass diff 0 (1.78 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-3H]+, Rule of HR True" +115.0755 428942 "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-H]+, Rule of HR True" +124.11241 549097 "Theoretical m/z 124.112075, Mass diff 0 (2.7 ppm), SMILES N(C)(C)C(CC)CCC, Annotation [C8H19N-5H]+, Rule of HR True" +125.05997 1372437 "Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES O(C)C1OC(C)CCC1, Annotation [C7H14O2-5H]+, Rule of HR True" +129.09106 504378 "Theoretical m/z 129.091007, Mass diff 0 (0.41 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-H]+, Rule of HR True" +142.12299 24420248 "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True" +145.08598 799808 "Theoretical m/z 145.085926, Mass diff 0 (0.37 ppm), SMILES O=CC(C)COCOCC, Annotation [C7H14O3-H]+, Rule of HR True" +155.08551 1085827 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" +157.08623 650576 "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O=COC(CC)CCCCO, Annotation [C8H16O3-3H]+, Rule of HR True" +160.13321 457492 "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True" +169.10155 538427 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13" +173.50937 310025 +183.08075 246373 "Theoretical m/z 183.080449, Mass diff 0 (1.64 ppm), SMILES O=C(C1=CC2CC(C=CC2C1)C)CC, Annotation [C13H18O-7H]+, Rule of HR True" +197.09599 753984 "Theoretical m/z 197.096089, Mass diff 0 (0.5 ppm), SMILES O=C(C1=CC2C(C=CC(C)C2C)C1)CC, Annotation [C14H20O-7H]+, Rule of HR True" +199.07574 416158 "Theoretical m/z 199.075905, Mass diff 0 (0 ppm), Formula C13H11O2" +201.0916 354498 "Theoretical m/z 201.091008, Mass diff 0.001 (2.94 ppm), SMILES O=C(OC(C)CC)CC1C=CCC1C=C, Annotation [C13H20O2-7H]+, Rule of HR True" +225.09103 339682 "Theoretical m/z 225.091008, Mass diff 0 (0.1 ppm), SMILES O=CCC1C(=CC2CC(C=CC21)C)C(=O)CC, Annotation [C15H20O2-7H]+, Rule of HR True" + +NAME: Spirotetramat +SCANNUMBER: 1978 +RETENTIONTIME: 6.637813 +PRECURSORMZ: 374.1972 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C21H27NO5 +INCHIKEY: CLSVJBIHYWPGQY-UHFFFAOYSA-N +INCHI: +SMILES: CCOC(=O)OC1=C(C(=NC21CCC(CC2)OC)O)c1cc(C)ccc1C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 25 +117.07031 3145654 "Theoretical m/z 117.069879, Mass diff 0 (3.68 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-3H]+, Rule of HR True" +119.08569 1788706 "Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-H]+, Rule of HR True" +131.08598 559926 "Theoretical m/z 131.085529, Mass diff 0 (3.44 ppm), SMILES C=CC1=CC(=CC=C1C)C, Annotation [C10H12-H]+, Rule of HR True" +143.08594 1443391 "Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-3H]+, Rule of HR True" +145.06535 755443 "Theoretical m/z 145.064798, Mass diff 0.001 (3.81 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True" +145.10147 3741174 "Theoretical m/z 145.101169, Mass diff 0 (2.07 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-H]+, Rule of HR True" +147.08087 660014 "Theoretical m/z 147.080448, Mass diff 0 (2.87 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-H]+, Rule of HR True" +155.08603 1939864 "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11" +157.10155 488130 "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13" +160.11253 518572 "Theoretical m/z 160.112074, Mass diff 0 (2.85 ppm), SMILES N=CC(=C)C1=CC(=CC=C1C)C, Annotation [C11H13N+H]+, Rule of HR True" +169.10155 615151 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13" +173.06003 2045691 "Theoretical m/z 173.059701, Mass diff 0 (1.9 ppm), SMILES O=COC=CC1=CC(=CC=C1C)C, Annotation [C11H12O2-3H]+, Rule of HR True" +173.09608 1047769 "Theoretical m/z 173.09664, Mass diff 0 (0 ppm), Formula C12H13O" +182.10933 614118 +183.11732 922964 "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15" +188.10699 1101991 "Theoretical m/z 188.106993, Mass diff 0 (0.01 ppm), SMILES OC1=NCC=C1C=2C=C(C=CC2C)C, Annotation [C12H13NO+H]+, Rule of HR True" +192.09375 469162 +197.13313 1231311 "Theoretical m/z 197.133026, Mass diff -0.001 (0 ppm), Formula C15H17" +207.11739 667038 "Theoretical m/z 207.117375, Mass diff -0.001 (0 ppm), Formula C16H15" +216.10236 45921764 "Theoretical m/z 216.101902, Mass diff 0 (2.12 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)C, Annotation [C13H15NO2-H]+, Rule of HR True" +225.12729 615992 "Theoretical m/z 225.12794, Mass diff 0 (0 ppm), Formula C16H17O" +244.13345 5845476 "Theoretical m/z 244.133213, Mass diff 0 (0.97 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)(C)CC, Annotation [C15H19NO2-H]+, Rule of HR True" +253.12317 483222 "Theoretical m/z 253.122855, Mass diff -0.001 (0 ppm), Formula C17H17O2" +270.14972 5260680 "Theoretical m/z 270.148858, Mass diff 0.001 (3.19 ppm), SMILES OC1=NC(C=C1C=2C=C(C=CC2C)C)CCC(OC)C, Annotation [C17H23NO2-3H]+, Rule of HR True" +302.17508 467268 "Theoretical m/z 302.175062, Mass diff 0 (0.06 ppm), SMILES OC1=NC2(C(O)=C1C3=CC(=CC=C3C)C)CCC(OC)CC2, Annotation [C18H23NO3+H]+, Rule of HR True" + +NAME: Spinetoram J +SCANNUMBER: 2785 +RETENTIONTIME: 6.875065 +PRECURSORMZ: 748.4996 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C42H69NO10 +INCHIKEY: GOENIMGKWNZVDA-RWGFPKGXSA-N +INCHI: +SMILES: CCOC1C(OC)C(OC2CC3C(C2)C2C=C4C(C2CC3)CC(=O)OC(CC)CCCC(C(C4=O)C)OC2CCC(C(O2)C)N(C)C)OC(C1OC)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 19 +87.04429 367892 "Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True" +95.04928 288081 "Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES OC1CCC(C)C1, Annotation [C6H12O-5H]+, Rule of HR True" +97.06488 2777411 "Theoretical m/z 97.064788, Mass diff 0 (0.95 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True" +98.09655 8992013 "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True" +99.04415 801171 "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True" +99.08067 1598443 "Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True" +111.04435 203657 "Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True" +115.0755 975367 "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True" +124.11241 446241 "Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N" +125.05997 894301 "Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES OCOC1CCC(C)C1, Annotation [C7H14O2-5H]+, Rule of HR True" +127.07556 507677 "Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True" +142.12299 18851726 "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True" +157.08623 430463 "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True" +157.10155 1058798 "Theoretical m/z 157.10118, Mass diff 0 (2.35 ppm), SMILES C1=CC2C(C1)CCC3CCCC32, Annotation [C12H18-5H]+, Rule of HR True" +160.13321 524113 "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True" +171.11707 230127 "Theoretical m/z 171.11682, Mass diff 0 (1.46 ppm), SMILES C1=CC2C(CCC3CCCC23)C1C, Annotation [C13H20-5H]+, Rule of HR True" +199.11194 246050 "Theoretical m/z 199.111739, Mass diff 0 (1.01 ppm), SMILES O=CC1=CC2C(CCC3CCCC23)C1C, Annotation [C14H20O-5H]+, Rule of HR True" +203.10715 581698 "Theoretical m/z 203.106653, Mass diff 0 (2.45 ppm), SMILES O=CC1=CC2C(C1)CCC3CC(O)CC23, Annotation [C13H18O2-3H]+, Rule of HR True" +217.12222 236328 "Theoretical m/z 217.122308, Mass diff 0 (0.41 ppm), SMILES O=CC1=CC2C(CCC3CC(O)CC23)C1C, Annotation [C14H20O2-3H]+, Rule of HR True" + +NAME: Hydramethylnon +SCANNUMBER: 1646 +RETENTIONTIME: 6.67979 +PRECURSORMZ: 495.1986 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C25H24N4F6 +INCHIKEY: IQVNEKKDSLOHHK-UHFFFAOYSA-N +INCHI: +SMILES: CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 48 +86.09703 592073 "Theoretical m/z 86.096974, Mass diff -0.001 (0 ppm), Formula C5H12N" +97.07668 1102254 "Theoretical m/z 97.076573, Mass diff -0.001 (0 ppm), Formula C5H9N2" +102.04713 162761 "Theoretical m/z 102.04695, Mass diff -0.001 (0 ppm), Formula C8H6" +109.07671 152336 "Theoretical m/z 109.076573, Mass diff -0.001 (0 ppm), Formula C6H9N2" +111.09241 210434 "Theoretical m/z 111.092223, Mass diff -0.001 (0 ppm), Formula C6H11N2" +112.08799 1438576 "Theoretical m/z 112.087472, Mass diff -0.001 (0 ppm), Formula C5H10N3" +112.1001 1334338 +113.10799 1043525 "Theoretical m/z 113.107873, Mass diff -0.001 (0 ppm), Formula C6H13N2" +126.10352 2018271 "Theoretical m/z 126.103122, Mass diff -0.001 (0 ppm), Formula C6H12N3" +127.11132 687935 +128.1188 2868988 "Theoretical m/z 128.118223, Mass diff 0.001 (4.5 ppm), SMILES N1=C(N)NCC(C)(C)C1, Annotation [C6H13N3+H]+, Rule of HR True" +151.03604 3123530 "Theoretical m/z 151.035379, Mass diff 0.001 (4.38 ppm), SMILES FC(F)C1=CC=C(C=C)C=C1, Annotation [C9H8F2-3H]+, Rule of HR True" +153.11414 318101 "Theoretical m/z 153.113468, Mass diff 0.001 (4.39 ppm), SMILES N(=C)NC1=NCC(C)(C)CN1, Annotation [C7H14N4-H]+, Rule of HR True" +159.04243 1900688 "Theoretical m/z 159.04216, Mass diff -0.001 (0 ppm), Formula C8H6F3" +163.12367 266550 "Theoretical m/z 163.123523, Mass diff -0.001 (0 ppm), Formula C10H15N2" +169.04726 264978 +171.04259 9972201 "Theoretical m/z 171.04216, Mass diff -0.001 (0 ppm), Formula C9H6F3" +178.04718 949330 "Theoretical m/z 178.046831, Mass diff -0.001 (0 ppm), Formula C10H6F2N" +183.04219 978938 "Theoretical m/z 183.04162, Mass diff 0.001 (3.12 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CC, Annotation [C10H9F3-3H]+, Rule of HR True" +196.0376 218268 "Theoretical m/z 196.036859, Mass diff 0.001 (3.78 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=N)C=C1, Annotation [C10H8F3N-3H]+, Rule of HR True" +198.05374 693364 "Theoretical m/z 198.053059, Mass diff -0.001 (0 ppm), Formula C10H7F3N" +209.05803 231723 "Theoretical m/z 209.05726, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CCC=C, Annotation [C12H11F3-3H]+, Rule of HR True" +213.06461 1076938 "Theoretical m/z 213.063958, Mass diff -0.001 (0 ppm), Formula C10H8F3N2" +214.04874 274804 +218.05339 138241 "Theoretical m/z 218.052979, Mass diff -0.001 (0 ppm), Formula C11H6F2N3" +223.04858 173264 "Theoretical m/z 223.047759, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC)C=C1, Annotation [C11H11F3N2-5H]+, Rule of HR True" +225.06474 1428863 "Theoretical m/z 225.063958, Mass diff -0.001 (0 ppm), Formula C11H8F3N2" +238.05968 4320120 "Theoretical m/z 238.058664, Mass diff 0.001 (4.27 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC=N)C=C1, Annotation [C11H10F3N3-3H]+, Rule of HR True" +239.08025 155000 "Theoretical m/z 239.079059, Mass diff 0.001 (4.98 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NN)C=C)C=C1, Annotation [C12H11F3N2-H]+, Rule of HR True" +247.08057 319312 "Theoretical m/z 247.079528, Mass diff -0.002 (0 ppm), Formula C12H9F2N4" +253.14586 318558 "Theoretical m/z 253.144769, Mass diff 0.001 (4.31 ppm), SMILES N(=CC=CC=1C=CC=CC1)NC2=NCC(C)(C)CN2, Annotation [C15H20N4-3H]+, Rule of HR True" +255.08643 272181 "Theoretical m/z 255.085193, Mass diff 0.001 (4.85 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)N)C=C1, Annotation [C11H11F3N4-H]+, Rule of HR True" +267.08603 1563035 "Theoretical m/z 267.085199, Mass diff 0.001 (3.11 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)NC)C=C1, Annotation [C12H13F3N4-3H]+, Rule of HR True" +270.13541 250539 +281.12677 392614 "Theoretical m/z 281.126558, Mass diff -0.001 (0 ppm), Formula C15H16F3N2" +295.14307 440522 "Theoretical m/z 295.142208, Mass diff -0.001 (0 ppm), Formula C16H18F3N2" +298.08517 500719 "Theoretical m/z 298.083825, Mass diff 0.001 (4.51 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=N)C=CC=2C=CC=CC2)C=C1, Annotation [C18H14F3N-3H]+, Rule of HR True" +298.15424 170519 "Theoretical m/z 298.153107, Mass diff -0.002 (0 ppm), Formula C15H19F3N3" +299.09323 317366 "Theoretical m/z 299.091984, Mass diff -0.002 (0 ppm), Formula C13H11F4N4" +307.14276 192450 "Theoretical m/z 307.142208, Mass diff -0.001 (0 ppm), Formula C17H18F3N2" +323.14941 13337730 "Theoretical m/z 323.147815, Mass diff 0.002 (4.93 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC2=NCC(C)(C)CN2)C=C1, Annotation [C16H19F3N4-H]+, Rule of HR True" +328.07541 186287 "Theoretical m/z 328.074937, Mass diff -0.001 (0 ppm), Formula C19H10F4N" +334.15344 701456 "Theoretical m/z 334.152551, Mass diff 0.001 (2.66 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NNC=NCC(C)(C)C)C=C)C=C1, Annotation [C18H22F3N3-3H]+, Rule of HR True" +348.08228 404641 "Theoretical m/z 348.080621, Mass diff 0.002 (4.77 ppm), SMILES FC(F)C1=CC=C(C=CC(=N)C=CC2=CC=C(C=C2)C(F)(F)F)C=C1, Annotation [C19H14F5N-3H]+, Rule of HR True" +353.0658 262110 +366.07346 193709 "Theoretical m/z 366.071744, Mass diff -0.002 (0 ppm), Formula C19H10F6N" +368.08932 5815862 +495.20059 2433116 "Theoretical m/z 495.198341, Mass diff -0.003 (0 ppm), Formula C25H25F6N4" + +NAME: Aminocarb_1 +SCANNUMBER: 742 +RETENTIONTIME: 0.8035756 +PRECURSORMZ: 209.129 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H16N2O2 +INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 5 +120.05733 176701 "Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False" +122.06016 1917070 "Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO" +136.07611 928093 "Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True" +137.08363 8823033 "Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False" +152.10725 186336 "Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True" + +NAME: Aminocarb_2 +SCANNUMBER: 1198 +RETENTIONTIME: 1.13997 +PRECURSORMZ: 209.129 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H16N2O2 +INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 5 +120.05733 247123 "Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False" +122.06016 2666029 "Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO" +136.07611 1253139 "Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True" +137.08363 12201258 "Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False" +152.10725 242082 "Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True" + +NAME: Propamocarb_1 +SCANNUMBER: 687 +RETENTIONTIME: 0.7535679 +PRECURSORMZ: 189.1603 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H20N2O2 +INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N +INCHI: +SMILES: CCCOC(=NCCCN(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 2 +86.0966 201548 "Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True" +102.05516 5038638 "Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True" + +NAME: Propamocarb_2 +SCANNUMBER: 1108 +RETENTIONTIME: 1.081971 +PRECURSORMZ: 189.1603 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H20N2O2 +INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N +INCHI: +SMILES: CCCOC(=NCCCN(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 2 +86.0966 107829 "Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True" +102.05516 2507023 "Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True" + +NAME: Formetanate_1 +SCANNUMBER: 711 +RETENTIONTIME: 0.7730471 +PRECURSORMZ: 222.1239 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H15N3O2 +INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 13 +93.03365 1796 "Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True" +107.04935 1981 "Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True" +111.04435 82262 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" +118.04142 1927 "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O" +120.04462 150907 "Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True" +121.03984 67610 "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O" +122.06016 5909 "Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True" +122.75254 1678 +150.98424 1930 +165.1024 143887 "Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True" +173.50876 2616 +200.05632 2056 +208.52768 2170 + +NAME: Formetanate_2 +SCANNUMBER: 1161 +RETENTIONTIME: 1.13043 +PRECURSORMZ: 222.1239 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H15N3O2 +INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 15 +91.05441 6330 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +93.03365 27201 "Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True" +107.04935 4024 "Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True" +111.04435 131558 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" +115.05429 3711 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +117.06996 5571 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +118.04177 4476 "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O" +120.04462 274740 "Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True" +121.03984 113412 "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O" +122.06016 7843 "Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True" +124.07605 4049 "Theoretical m/z 124.075689, Mass diff 0 (2.91 ppm), SMILES O(C1=CC=CC(N)=C1)C, Annotation [C7H9NO+H]+, Rule of HR True" +135.04427 4178 "Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2" +145.06488 3067 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" +164.95049 3848 +165.1024 263802 "Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True" + +NAME: Mexacarbate +SCANNUMBER: 1328 +RETENTIONTIME: 1.682191 +PRECURSORMZ: 223.1443 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H18N2O2 +INCHIKEY: YNEVBPNZHBAYOA-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 5 +134.07283 2632951 "Theoretical m/z 134.072623, Mass diff 0 (1.55 ppm), SMILES O(C=1C=C(C=C(C1)C)C)C, Annotation [C9H12O-2H]+, Rule of HR False" +136.07611 26036728 "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO" +150.092 1572118 "Theoretical m/z 150.091343, Mass diff 0.001 (4.38 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO-H]+, Rule of HR True" +151.09932 54847764 "Theoretical m/z 151.099168, Mass diff 0 (1.01 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO]+, Rule of HR False" +166.12282 1541928 "Theoretical m/z 166.122633, Mass diff 0 (1.13 ppm), SMILES OC=1C=C(C(=C(C1)C)N(C)C)C, Annotation [C10H15NO+H]+, Rule of HR True" + +NAME: Monceren +SCANNUMBER: 3999 +RETENTIONTIME: 7.14553 +PRECURSORMZ: 329.1426 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H21N2OCl +INCHIKEY: OGYFATSSENRIKG-UHFFFAOYSA-N +INCHI: +SMILES: Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 5 +89.03881 550831 "Theoretical m/z 89.038575, Mass diff 0 (2.63 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" +94.06543 635265 "Theoretical m/z 94.065123, Mass diff 0 (3.27 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True" +106.06545 446416 "Theoretical m/z 106.065123, Mass diff 0 (3.09 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N+H]+, Rule of HR True" +125.01307 512150 +125.01532 37442116 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" + +NAME: Desmedipham +SCANNUMBER: 2271 +RETENTIONTIME: 6.430396 +PRECURSORMZ: 301.1192 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H16N2O4 +INCHIKEY: WZJZMXBKUWKXTQ-UHFFFAOYSA-N +INCHI: +SMILES: CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 3 +136.03947 1773399 "Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True" +154.04993 1002798 "Theoretical m/z 154.049864, Mass diff 0 (0.43 ppm), SMILES OC(O)=NC=1C=CC=C(O)C1, Annotation [C7H7NO3+H]+, Rule of HR True" +182.08162 6480130 "Theoretical m/z 182.081175, Mass diff 0 (2.45 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OCC, Annotation [C9H11NO3+H]+, Rule of HR True" + +NAME: Phenmedipham +SCANNUMBER: 2458 +RETENTIONTIME: 6.570995 +PRECURSORMZ: 301.1185 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H16N2O4 +INCHIKEY: IDOWTHOLJBTAFI-UHFFFAOYSA-N +INCHI: +SMILES: COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 2 +136.03947 2596929 "Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True" +168.06587 7038054 "Theoretical m/z 168.065519, Mass diff 0 (2.09 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OC, Annotation [C8H9NO3+H]+, Rule of HR True" \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/similarity/fill.mgf Tue Jun 27 14:25:01 2023 +0000 @@ -0,0 +1,234 @@ +BEGIN IONS +NAME=C001 +IONMODE=Negative +RETENTIONTIME=38.74 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=57 +138.9121 10186226.0 +148.9337 1008656.0 +175.0641 26780143.0 +186.1095 2675456.0 +196.8658 21390430.0 +198.8647 21688594.0 +200.8848 7742528.0 +206.9034 26130980.0 +216.9205 32607700.0 +234.0134 2550129.0 +254.8252 23747536.0 +256.8215 31377637.0 +258.8237 15532799.0 +266.8652 9805546.0 +268.8537 3090354.0 +306.9914 3169316.0 +312.7841 10051801.0 +316.7777 10734168.0 +322.8157 6317648.0 +324.9549 8619910.0 +334.849 4178412.0 +342.8093 3285552.0 +349.9455 2050695.0 +350.9875 6150799.0 +351.941 1965882.0 +366.8281 3253770.0 +370.7418 9765463.0 +372.7383 19374863.0 +382.8218 12815572.0 +384.8177 8311500.0 +392.7685 10913351.0 +413.2664 3965867.0 +426.7772 5431633.0 +428.7834 8554675.0 +434.7287 9943329.0 +436.8161 3705247.0 +440.7322 10603010.0 +442.7401 8271752.0 +450.7016 8762673.0 +460.7076 4528973.0 +462.7862 2123666.0 +484.7242 4273989.0 +486.7743 4886062.0 +488.6825 12267966.0 +492.744 7662344.0 +494.8953 7188793.0 +498.8794 6811405.0 +500.8484 6520691.0 +502.7832 3567833.0 +510.763 4989757.0 +518.7415 4243468.0 +546.6093 7177067.0 +550.6949 6104789.0 +566.5977 5171811.0 +612.6927 2005587.0 +676.6436 1982714.0 +800.4451 2792137.0 +END IONS + +BEGIN IONS +NAME=C002 +IONMODE=Negative +RETENTIONTIME=520.25 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=35 +131.1733 1971789.0 +267.2688 6103973.0 +279.0196 1946255.0 +289.6491 46498377.0 +301.1565 15185412.0 +309.1649 18045974.0 +310.1623 295359836.0 +311.1658 13124727.0 +312.0296 38757284.0 +330.6757 12666597.0 +525.375 1073323842.0 +526.3783 181668883.0 +527.3812 23642795.0 +551.3321 111616808.0 +552.3348 28340614.0 +553.3314 2609936.0 +562.3269 7538206.0 +578.2905 7578406.0 +619.3008 4742103.0 +624.296 11790213.0 +813.5403 25060147.0 +814.5336 5865975.0 +955.1171 2322927.0 +1047.7378 150394804.0 +1048.7399 90978863.0 +1049.7432 29946438.0 +1050.7453 6807767.0 +1069.7158 5074652.0 +1074.1979 3402288.0 +1075.1968 33352763.0 +1076.2004 10417953.0 +1101.6535 2023916.0 +1206.3127 3738816.0 +1216.8041 4439324.0 +1217.807 3565334.0 +END IONS + +BEGIN IONS +NAME=C003 +IONMODE=Negative +RETENTIONTIME=483.67 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=26 +265.2529 11366224.0 +266.2564 1420444.0 +279.6362 29849749.0 +280.6546 8848921.0 +288.6414 202172046.0 +378.2093 15309961.0 +379.1966 2902366.0 +522.3565 4089569222.0 +523.354 1201714423.0 +549.3267 63300808.0 +576.2749 7386007.0 +577.3074 2354251.0 +617.2778 2323470.0 +625.4543 4040374.0 +796.9808 13576738.0 +797.9841 6368973.0 +809.9883 12596682.0 +810.9916 6601055.0 +1043.7028 144351468.0 +1044.7068 83271854.0 +1045.706 27998321.0 +1046.7131 6505178.0 +1058.1594 20718345.0 +1059.1626 6608764.0 +1071.1639 15461047.0 +1072.1671 5096642.0 +END IONS + +BEGIN IONS +NAME=C004 +IONMODE=Negative +RETENTIONTIME=473.48 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=24 +124.1405 6517662.0 +170.2437 1237313.0 +275.6336 28001849.0 +296.147 190395687.0 +482.3247 145772322.0 +483.3283 36245876.0 +496.34 12577588056.0 +497.3442 3337125302.0 +498.3462 532285213.0 +499.3493 68176083.0 +770.964 49250157.0 +771.9675 22666873.0 +783.9721 9839299.0 +784.9749 3622908.0 +949.6233 8009033.0 +950.6274 3674694.0 +991.6726 1420557258.0 +992.6749 763118028.0 +993.6787 239161906.0 +994.6801 53549573.0 +1017.6897 168186952.0 +1018.6656 120599518.0 +1019.6555 57647644.0 +1020.6591 12469103.0 +END IONS + +BEGIN IONS +NAME=C005 +IONMODE=Negative +RETENTIONTIME=41.72 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=20 +218.1386 14009249.0 +337.0623 88672453.0 +338.0654 8770055.0 +353.0361 37061354.0 +359.0443 48435582.0 +360.0459 5025128.0 +375.018 29159485.0 +376.0216 2740193.0 +381.0261 13522755.0 +396.9999 10317665.0 +417.0027 13822994.0 +418.9966 4386311.0 +432.9764 9779399.0 +438.9851 11307111.0 +440.9796 3364168.0 +454.9592 9820452.0 +456.9603 3774845.0 +470.9263 3632486.0 +512.8989 4072570.0 +572.871 3485486.0 +END IONS + +BEGIN IONS +NAME=C006 +IONMODE=Negative +RETENTIONTIME=452.08 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=19 +265.6196 4371245.0 +274.6257 21694276.0 +290.6256 9704443.0 +471.1945 2160605.0 +484.3311 5283943.0 +494.3249 803829845.0 +495.3278 207959661.0 +516.3076 24092471.0 +542.3239 193323900.0 +543.3276 55501736.0 +987.6411 7453650.0 +988.6455 3739523.0 +1001.658 11852076.0 +1037.6578 7076912.0 +1061.6562 9417442.0 +1062.6592 5657208.0 +1087.6715 34676828.0 +1088.6773 21466528.0 +1089.682 9948820.0 +END IONS
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/similarity/fill2.msp Tue Jun 27 14:25:01 2023 +0000 @@ -0,0 +1,3117 @@ + +NAME: C019 +IONMODE: Negative +SPECTRUMTYPE: Centroid +RETENTIONTIME: 688.11 +RETENTIONINDEX: 4135.446429 +NUM PEAKS: 45 +70.261357375322 1769331.0 +82.0777101637279 1721684.0 +92.0256956423549 1063403.0 +104.057597689888 2564581.0 +106.07773010104 1697865.0 +118.073139793174 3070732.0 +135.080430341161 1465718.0 +144.946939559008 1208427.0 +145.046705119092 2856482.0 +164.985419247789 16217649.0 +179.033979756352 10865004.0 +180.980322946522 4830502.0 +191.070496682473 3188459.0 +192.078428243192 3993484.0 +194.04893073403 5942766.0 +195.046783458568 4544081.0 +211.026857856803 2083491.0 +213.039588698474 3950087.0 +213.998834302427 1664182.0 +248.988380501455 23053112.0 +251.037178293 10860752.0 +265.054817014529 3722747.0 +265.089588392487 3283162.0 +283.099929585291 13668779.0 +313.053040045895 8388200.0 +329.031653006854 6682061.0 +341.157248840923 18181095.0 +385.022947628725 6484159.0 +399.075287615392 4270821.0 +401.053681557414 30562249.0 +401.124275228471 4559258.0 +403.051400482668 5874830.0 +415.106669687654 54985895.0 +416.107049345269 18386437.0 +417.104122333661 8837789.0 +476.073864807294 4515967.0 +489.124198650628 43332063.0 +535.10922525834 9870959.0 +536.110887614382 4207959.0 +550.163296442538 12203065.0 +551.161445828019 6205283.0 +564.146181690587 6031009.0 +609.130287444605 3608658.0 +623.183150220198 13681871.0 +638.166995588673 2404616.0 + +NAME: C008 +IONMODE: Negative +SPECTRUMTYPE: Centroid +RETENTIONTIME: 383.25 +RETENTIONINDEX: 2436.111111 +NUM PEAKS: 102 +78.7781680742475 2556976.0 +82.0287864194648 8611959.0 +85.0104542195255 4745054.0 +92.0495708428228 5241931.0 +95.0491933558967 2316015.0 +96.0078464060989 4720367.0 +99.0260585452107 42333146.0 +100.025652771381 2210104.0 +100.029460129111 1981052.0 +101.005418898448 6144105.0 +101.02272083003 3343084.0 +106.894747495922 3789804.0 +108.892716700199 4700928.0 +108.910416566696 4697413.0 +110.908317235236 3641673.0 +111.026121150586 7898189.0 +113.034483087363 1496932.0 +116.02876233702 10183471.0 +119.015881013881 1977959.0 +120.04434550515 4465533.0 +125.034561908395 2616569.0 +125.041780188163 5642602.0 +126.036944910833 5772477.0 +128.076372883456 5931740.0 +136.941645253989 15500747.0 +138.000329453771 4425123.0 +138.939672935419 14601520.0 +140.065140977456 18496952.0 +142.044407303719 9098154.0 +144.053483905356 7606120.0 +145.067857890803 7879741.0 +148.039287263976 7328850.0 +153.036553916572 14858551.0 +153.047854996355 18125030.0 +156.059954180827 5934059.0 +159.065697727649 7272776.0 +167.06348032557 99885797.0 +168.047501694808 12449580.0 +168.068381413815 19985484.0 +169.042872715042 111801595.0 +170.045964437299 9501453.0 +170.069851541155 17765150.0 +171.039411915043 2980892.0 +171.04718236227 9542984.0 +177.039637442155 5983921.0 +181.042632909891 3502669.0 +183.058412555312 14609802.0 +184.090614336983 12693765.0 +185.073952424469 56878550.0 +187.05314814224 24897096.0 +187.070922888834 7169841.0 +196.065548645302 32801154.0 +201.076259513554 6881178.0 +202.082996186392 9963473.0 +203.091832141757 11700196.0 +209.037561708176 19568054.0 +215.091944217113 45540404.0 +222.057912826487 2321839.0 +224.061333736415 316557240.0 +225.065854975194 19218426.0 +226.057739905584 15581615.0 +236.073581688389 2890476.0 +241.084284214072 266918712.0 +242.082852727802 22182180.0 +242.113808861118 31247515.0 +243.086918863664 418906552.0 +244.087879713351 32875754.0 +245.083884694317 34083070.0 +245.102418520421 496282494.0 +246.086942052118 3927488.0 +246.104381502147 46108369.0 +247.099256838605 36816530.0 +255.098049725945 44949432.0 +256.106489502489 8942901.0 +257.113614660022 348115589.0 +258.111154671539 225329343.0 +260.106019952582 13589581.0 +271.092946448454 7106328.0 +283.092863658205 12296168.0 +286.116540700788 28928426.0 +299.123756429973 23938922.0 +311.123743598071 31911930.0 +313.103545925114 15964826.0 +314.112019059855 17126844.0 +315.119168534318 139091990.0 +316.121760954668 27755274.0 +317.115671168554 8395068.0 +323.124134194834 9863681.0 +329.153271349021 8326999.0 +337.102993453864 8384083.0 +339.1186928632 11546547.0 +348.159939085995 19818089.0 +356.134585694723 9393398.0 +357.165585898507 25573691.0 +371.163524965519 21473801.0 +386.150201697644 5663547.0 +427.153325080958 3790746.0 +437.149979973353 2944822.0 +517.203234692442 22966974.0 +518.205129851345 10282418.0 +519.202327050065 5767781.0 +535.215134330149 3167063.0 + +NAME: C001 +IONMODE: Negative +SPECTRUMTYPE: Centroid +RETENTIONTIME: 268.99 +RETENTIONINDEX: 1800.989583 +NUM PEAKS: 160 +72.0389617714179 56416115.0 +76.0256553376053 49220925.0 +76.0295086554853 17884882.0 +77.0053275563467 26589154.0 +83.0127800769552 72764369.0 +83.031134902227 10179311.0 +86.7773291870617 23734479.0 +87.0624748029292 7498889.0 +93.7759098981009 12284319.0 +97.0468722156908 49324192.0 +99.0260406168298 118701269.0 +103.002983736029 18397693.0 +106.894754414816 8004841.0 +111.007632749245 107433124.0 +117.018501739727 52467543.0 +131.034273710906 359133132.0 +133.013526291087 493499083.0 +133.031172492717 17650343.0 +135.01033343891 29110842.0 +135.029247366931 21569969.0 +135.046364355946 10818621.0 +136.941594609304 50570227.0 +138.939618370595 53903907.0 +139.002532294836 49931624.0 +139.056768289213 98175121.0 +141.036538750422 115707572.0 +141.084158860874 74023269.0 +142.104641843961 441884594.0 +143.015834635052 48987316.0 +143.052340331432 420396997.0 +143.10428859825 31762860.0 +143.107947705172 44080773.0 +145.049469553608 40966670.0 +147.065597668017 3426705457.0 +148.066687703799 456715218.0 +149.044686744287 2485055493.0 +149.051982158561 15135407.0 +149.062214633403 244773900.0 +149.068434618167 23246006.0 +150.04583614918 369731636.0 +150.064532557665 20279235.0 +151.023931616767 305971501.0 +151.041613361558 216314524.0 +152.023573104507 39184709.0 +155.052170983022 14728905.0 +157.031392134453 61582084.0 +157.049811244805 28679691.0 +159.046994608899 9542515.0 +159.112043200462 43124161.0 +163.096936467212 259054581.0 +164.096242459652 39496478.0 +165.093540352647 75534890.0 +167.05522365918 82592725.0 +168.054993436637 9530750.0 +169.031329681702 63326558.0 +171.010634911705 74220303.0 +173.044685418755 35853332.0 +177.039641177724 20626924.0 +183.047097257536 4559958550.0 +183.057249262756 17431309.0 +184.046358120662 106511561.0 +184.050443416 414898624.0 +185.026407772471 30996555.0 +185.043991660752 154888217.0 +185.050867499577 29446895.0 +185.062853536402 75038250.0 +186.047199218887 20807119.0 +191.037148572664 28320845.0 +191.05526102196 16327982.0 +195.094677873356 7614346.0 +197.059793589486 8688331.0 +201.039634295494 20060252.0 +201.057764327742 27419375.0 +211.041705745044 1447339674.0 +212.041045979022 25597653.0 +212.046025666707 122581545.0 +213.021020474351 91489413.0 +213.0391072084 57195084.0 +214.144261002848 35457490.0 +215.05549778228 201625005.0 +215.091952078065 46374386.0 +216.055525333011 17909976.0 +217.03448664281 74746711.0 +217.052170715974 20626232.0 +218.071997852185 19993432.0 +219.067881752754 18067688.0 +222.082854522646 135778814.0 +223.081182745765 99300044.0 +223.08893130958 16433468.0 +229.071095584099 18581195.0 +232.085631037087 26441905.0 +233.083493178908 22919204.0 +237.114642446406 27809453.0 +239.094719461519 123875816.0 +240.093989220693 10465340.0 +241.091358474241 15998965.0 +243.050410724226 30433441.0 +244.094291460025 51273034.0 +245.029458131547 23650783.0 +245.102463054765 410722160.0 +246.103646000958 29809430.0 +254.113905808742 22337484.0 +257.066031671279 2765507323.0 +258.06825165759 197732377.0 +259.045756297035 43018820.0 +259.063114651546 129205654.0 +259.070275285318 18682083.0 +259.081366811747 116924177.0 +259.141876089913 14942245.0 +260.066192507073 34929695.0 +271.082012120742 19885715.0 +271.984081051135 9431717.0 +272.089691979189 22169503.0 +273.079719357873 78308182.0 +273.097313808265 16543374969.0 +273.118950007375 92869850.0 +274.099806030141 2287536735.0 +274.217141933613 13039644.0 +275.076294945676 7983986.0 +275.094216227449 981222446.0 +275.102436109944 129418610.0 +276.099267515345 122244937.0 +277.090215982851 33999808.0 +285.061379459212 303738160.0 +286.062906536822 68620774.0 +287.040073409788 51679456.0 +291.090077299697 14024565.0 +301.092508128805 68301704.0 +303.125948109573 351901308.0 +304.126475755685 52106541.0 +305.105961546843 74641578.0 +305.141578526376 704639078.0 +306.106418430419 10669352.0 +306.142348989784 108317196.0 +307.137660131412 71896338.0 +319.121110115292 121722887.0 +320.121965587385 18034460.0 +331.085397367351 45683149.0 +331.120777785729 82200798.0 +333.100808283225 57324043.0 +334.101214968996 15734107.0 +345.136450879654 36564648.0 +347.116266654718 1786077575.0 +348.117170455813 502372522.0 +349.111470583401 192929894.0 +350.114867228446 38403869.0 +363.147239489188 501421400.0 +364.14867021705 132299410.0 +365.143392649651 42979349.0 +373.13035299357 19528621.0 +375.111094687722 568049382.0 +376.111995370639 271597888.0 +377.106990479324 108165315.0 +378.108779821015 22975281.0 +420.247671297531 27440183.0 +421.171688653814 10506179.0 +437.166396736386 13112392.0 +465.161043379028 95478801.0 +466.161597834963 34006381.0 +467.158862655379 15850483.0 + +NAME: C010 +IONMODE: Negative +SPECTRUMTYPE: Centroid +RETENTIONTIME: 271.76 +RETENTIONINDEX: 1815.416667 +NUM PEAKS: 75 +74.0648599976579 2331310.0 +74.0982071329357 3142939.0 +76.0323849976885 41159396.0 +76.0656850092731 960931.0 +77.0318554097471 3598305.0 +77.0356123879505 802203.0 +78.0292364748547 1630024.0 +78.0968370928729 805407.0 +78.126403291789 3508136.0 +88.0656518070162 3106235.0 +89.1201327533686 992913.0 +90.0931616108975 1791039.0 +90.1264570206002 4857057.0 +92.1071978257648 1045033.0 +94.1545338523452 1447377.0 +102.12638819522 975325.0 +104.093832270658 1123315.0 +106.121149318186 1509883.0 +106.154615341325 4796750.0 +107.129167494293 13689262.0 +108.055341626043 819902.0 +108.135284721264 2737937.0 +110.182750747843 1218393.0 +118.154533734757 2252994.0 +120.048795134363 3118905.0 +120.05545372843 56476390.0 +121.054939976441 2509121.0 +121.058853766603 2346478.0 +121.143231934286 1530140.0 +122.05225135748 2219120.0 +122.149384569157 5315545.0 +122.182667284706 1784125.0 +132.054968772294 50763489.0 +134.182677176262 1063888.0 +136.084083848357 13966342.0 +137.059767795561 3523393.0 +137.086878523654 1417796.0 +138.065827841144 3737295.0 +138.177598969977 8467784.0 +148.083736037499 5722935.0 +149.092952214733 5539138.0 +164.111658794654 4781676.0 +165.121264645112 1118782.0 +180.139897761474 1839367.0 +186.261753445419 1688923.0 +195.161718039649 597703.0 +196.16779925966 5153378.0 +212.196331609314 1044901.0 +213.205413147112 4823461.0 +214.178492134033 872909.0 +226.089494356547 3428859.0 +229.234200053831 1071342.0 +244.252742066233 899323.0 +259.274769771321 597513.0 +260.281072617886 2767658.0 +261.290643863973 1208492.0 +268.404490305895 1198600.0 +276.312141526377 951628.0 +277.318313142441 3816700.0 +293.346593882399 726925.0 +309.375250457867 899895.0 +310.381078919844 4659988.0 +311.387345297053 24286684.0 +312.394070075839 77119451.0 +313.396963036504 15398452.0 +314.390552944335 3065575.0 +314.399778898154 1276942.0 +326.410558591205 1457581.0 +327.385217336887 700689.0 +327.416815902898 1481974.0 +328.391885626277 2521764.0 +329.397982197985 13276722.0 +330.403963356557 41962736.0 +331.407288294656 8294118.0 +332.4002214553 1539765.0 + +NAME: C009 +IONMODE: Negative +SPECTRUMTYPE: Centroid +RETENTIONTIME: 224.1 +RETENTIONINDEX: 1606.578947 +NUM PEAKS: 79 +70.0651474139309 139112424.0 +71.0684902270135 7777594.0 +74.0420803705567 172011602.0 +76.0389064937465 12494321.0 +80.0494584523359 10633142.0 +83.0311553711466 9481154.0 +83.0365713984882 11928816.0 +84.0444187108419 781379004.0 +85.0475543482753 29552029.0 +92.0526415544073 23291723.0 +96.0263971718118 8694130.0 +97.0760843858935 5191823.0 +98.0420971537648 44148659.0 +110.042094933292 17569164.0 +112.057757845851 120425308.0 +113.060878117354 11530464.0 +113.065475349947 29433959.0 +115.068660545159 14885084.0 +117.096785073614 41610153.0 +128.088974937905 3176257102.0 +129.084336283751 31726391.0 +129.088599822012 154452062.0 +129.092243327164 193059260.0 +130.085882872455 105974980.0 +130.091953806764 12436064.0 +142.104728421893 1378680520.0 +143.099515155453 17230789.0 +143.104305019259 69973033.0 +143.107987575828 104807155.0 +144.101457214594 47262430.0 +144.107604158414 87979954.0 +147.09517119681 9341143.0 +154.068219317632 44835481.0 +157.067782241913 61769597.0 +157.115438273807 22409692.0 +158.063016986513 148590120.0 +162.089012638044 38410164.0 +163.112375602318 67297177.0 +163.116061438833 29137485.0 +166.071517232473 2637997.0 +169.091734615225 7240314.0 +169.115450239152 13324067.0 +176.091971992079 11420700.0 +198.076865393911 11317317.0 +202.107669445246 99282092.0 +216.050840264917 25368748.0 +216.123457137849 89587360.0 +217.125002543748 19623810.0 +227.103101110301 34734291.0 +230.102912184687 1431679218.0 +232.099695135799 98655211.0 +236.131918237478 28315772.0 +240.087635671579 8305788.0 +241.154860899519 32994751.0 +243.134204923439 100268651.0 +244.118620160097 81705892.0 +245.126148690942 84188858.0 +246.118713398318 68986602.0 +246.13394892703 10503956854.0 +247.135560589937 1079597157.0 +248.130785854386 761465084.0 +249.135473253515 64125725.0 +258.157992411573 33386236.0 +259.141670012822 42922962.0 +260.094530835753 26697267.0 +273.121623153072 26043763.0 +274.12860026311 102801870.0 +275.131105637184 14079930.0 +330.136661226378 17935324.0 +332.115055198097 33155258.0 +348.147799838405 311563864.0 +349.148833391025 70017143.0 +349.20868703784 42455220.0 +350.144280194407 39912646.0 +350.2040314465 121155420.0 +363.171374525576 196318825.0 +363.175076842359 32440531.0 +364.172728479024 53615436.0 +365.168566275393 17869772.0 + +NAME: C011 +IONMODE: Negative +SPECTRUMTYPE: Centroid +RETENTIONTIME: 322.28 +RETENTIONINDEX: 2083.777778 +NUM PEAKS: 60 +76.283885200383 48758943.0 +76.5338715278987 7330057.0 +81.033530773467 24285748.0 +103.057424266746 75855115.0 +111.026113437095 11609338.0 +125.041734730414 4160199.0 +143.052306505082 69840390.0 +144.053895325187 9336526.0 +153.072839624251 4520937.0 +177.076273317809 24683428.0 +181.067313356117 5000321.0 +189.076124128862 137616624.0 +191.091545005862 1271941341.0 +192.093082227574 162051910.0 +193.088516871839 79021596.0 +203.05526208632 7596834.0 +203.091758399588 16094434.0 +204.099524919261 479242795.0 +205.053116336146 17657713.0 +205.070877855025 12997271.0 +205.098648436094 35529589.0 +206.096652118325 38137097.0 +207.068717751505 5872517.0 +215.091963730439 57346579.0 +217.071268460144 101151529.0 +217.107439740029 3008061011.0 +217.120599219026 18976724.0 +218.071421909215 7584138.0 +218.111157422962 135615929.0 +219.067855798403 8668305.0 +221.084188869749 459386964.0 +222.082806852273 62375377.0 +223.081082300298 43091167.0 +228.099433659776 13084548.0 +239.055166037926 12858835.0 +239.094698448033 55801273.0 +241.091558016218 4820209.0 +255.086475307821 14656926.0 +265.110639707297 430889044.0 +266.110398522331 62537248.0 +267.107664435978 35879260.0 +291.126272427249 232033331.0 +293.122582892229 21633679.0 +303.125958014117 19190277.0 +304.134521280581 20404876.0 +305.141591931944 3473641239.0 +306.142075983677 691061412.0 +307.137742387683 338327260.0 +308.140557563281 44039918.0 +316.133244628652 16028985.0 +317.142174241451 23656199.0 +318.149353523284 1793017305.0 +329.142182403421 12334206.0 +343.156260753335 85679829.0 +344.158945743286 19266508.0 +367.160275896842 105372219.0 +392.168333222764 7002831.0 +393.176681587806 80010031.0 +432.200378434683 189476983.0 +433.206131669451 102761038.0 + + +NAME: C013 +IONMODE: Negative +SPECTRUMTYPE: Centroid +RETENTIONTIME: 471.03 +RETENTIONINDEX: 3168.684211 +NUM PEAKS: 55 +78.0419730877832 2368518.0 +78.0464517452347 27659608.0 +80.0575686138474 4852405.0 +80.0620726266786 4335717.0 +82.077723849543 3241627.0 +84.0889032082991 2934749.0 +85.1012327448111 8558262.0 +92.0621020014837 11793478.0 +96.0889143149327 18526121.0 +98.1045714716139 4956771.0 +112.120196247652 2328365.0 +118.073209605885 6628830.0 +124.120146441277 10267058.0 +125.132492269073 14066785.0 +127.057380136281 12437446.0 +130.080821990819 8893887.0 +134.108970068474 12657216.0 +139.148071045442 3719823.0 +141.070083319782 9973131.0 +144.093492865764 5476298.0 +148.120067269518 10514748.0 +151.057275342057 8171723.0 +155.087332200892 36078426.0 +156.092934927972 5701562.0 +160.039216264642 6051499.0 +168.096079823693 12854502.0 +170.108456088609 2102886.0 +172.120083708266 5486472.0 +172.124571647352 4753634.0 +194.197954365635 1845731.0 +207.101729466849 212452545.0 +209.135564514886 2376859.0 +222.094125600635 10427549.0 +228.187305885476 10580455.0 +235.151268874707 6223489.0 +242.19810450196 1584414.0 +257.217653559754 1323921.0 +264.10498266712 7730254.0 +286.129147867981 12690420.0 +297.257846347009 7339027.0 +300.280767325326 2056178.0 +303.213698613085 7998748.0 +311.273627575072 8091654.0 +312.277993856253 1416664.0 +313.053036971607 25723968.0 +314.296557915216 11593408.0 +345.260912454812 10465506.0 +353.320009154806 61523306.0 +355.326724319955 3463336.0 +357.136488012862 9980274.0 +416.346688843113 1895680.0 +430.361629333123 1348470.0 +457.382680900654 882862.0 +624.30876303981 31553514.0 +626.306607666438 7713203.0 + +NAME: C041 +IONMODE: Negative +SPECTRUMTYPE: Centroid +RETENTIONTIME: 122.44 +RETENTIONINDEX: 1079.198718 +NUM PEAKS: 32 +73.0841293753643 962537.0 +92.9922681974622 25809589.0 +93.5236243719193 7832508.0 +93.9918503397022 4037554.0 +94.9892593290089 9273560.0 +102.528897846033 5258508.0 +103.032878700634 5618676.0 +106.048287181011 17919228.0 +116.082937025519 19358163.0 +116.088997408008 2749072817.0 +116.093789141941 21174548.0 +117.085953932526 5958559.0 +117.088526521735 137197201.0 +117.09226575013 144026411.0 +117.095343138483 3078493.0 +118.085738968471 93658275.0 +118.091857064635 7792967.0 +118.095506285782 3082221.0 +120.088840757968 158124.0 +129.052817882804 2757896.0 +144.047597981883 6935455.0 +154.03180616847 40749504.0 +155.035134922158 4354801.0 +156.011148185837 2560241.0 +172.042203916163 16922092.0 +178.047197818956 372134.0 +190.107642341182 143044792.0 +191.109992585577 20336483.0 +192.104283767627 9359612.0 +204.050979060253 4818700.0 +205.059630310281 24572956.0 +244.042971889438 1521120.0 + +NAME: C050 +IONMODE: Negative +SPECTRUMTYPE: Centroid +RETENTIONTIME: 128.53 +RETENTIONINDEX: 1117.761905 +NUM PEAKS: 26 +72.0264235348245 4721310.0 +75.0234110401587 7374271.0 +75.0288404069534 9420937.0 +86.9717728755449 9553539.0 +88.9509947069327 6380434.0 +97.088645546243 920854.0 +100.00330732202 18214503.0 +102.073359041231 484549126.0 +103.002973695426 21838182.0 +105.0182950443 11385761.0 +108.947110640446 3717342.0 +111.104289675305 332703.0 +121.013504188071 6619997.0 +125.115354944476 203282.0 +126.07873680909 3985431.0 +126.09126504704 166277.0 +135.029243788737 15067415.0 +136.028743365687 1890760.0 +138.12768595069 120407.0 +139.135466943364 514343.0 +141.114666977312 105023.0 +154.12267450124 570893.0 +155.125838888868 379417.0 +164.056158349268 17940696.0 +169.146107075272 101177.0 +202.089475090678 1676418.0 + +NAME: C069 +IONMODE: Negative +SPECTRUMTYPE: Centroid +RETENTIONTIME: 130.09 +RETENTIONINDEX: 1125.190476 +NUM PEAKS: 21 +86.0056992427902 2711333.0 +101.02092811015 3817939.0 +102.01824104698 2389368.0 +103.044500912426 2599397.0 +134.021244935394 7182554.0 +146.008780268064 1367318.0 +147.080421965043 14473000.0 +148.078270560108 1986369.0 +150.063347848235 15005563.0 +160.024341555837 18657982.0 +161.023889637628 2526313.0 +162.021068924533 1259410.0 +162.08910170411 10872364.0 +163.08856145602 1564931.0 +164.085896362468 2996801.0 +192.068147602328 1778215.0 +205.093030465047 15763166.0 +220.081704158572 39287616.0 +235.106747182104 27798083.0 +236.106761692076 1814974.0 +237.101952207865 2170725.0 + +NAME: C014 +IONMODE: Negative +SPECTRUMTYPE: Centroid +RETENTIONTIME: 149.98 +RETENTIONINDEX: 1221.770833 +NUM PEAKS: 52 +71.0059844923227 3825886.0 +71.9719666199499 2166479.0 +71.9900274909774 5812873.0 +74.0056852185202 1536988.0 +74.0420925124285 85880395.0 +79.0160789578856 8574277.0 +85.0216594051064 4514728.0 +87.031715406872 3536909.0 +88.0207532276727 7725109.0 +96.0370376132644 1390446.0 +97.026526300911 1733657.0 +99.0373282728119 46094181.0 +100.040639660483 1317843.0 +101.016609964186 4393447.0 +101.034181851708 2732012.0 +101.982609735342 9545469.0 +102.000154630876 3315030.0 +114.02337740682 1266787.0 +115.998233384024 4797001.0 +116.002585802064 3777476.0 +116.999837201447 3953446.0 +119.027195812781 3269929.0 +124.124646735598 2915545.0 +126.977832876968 2581375.0 +128.993436567228 1392319.0 +134.008812371911 2838933.0 +139.014200420375 5051498.0 +141.02968959348 1858095.0 +143.008967679257 1557248.0 +148.078032847282 11287010.0 +150.057633341253 2497984.0 +153.047823262435 6054496.0 +155.045390031855 1862038.0 +156.029483507169 6196916.0 +157.024814767971 15561377.0 +158.024371181576 2235917.0 +159.040363777896 6614978.0 +171.076628128387 174884309.0 +173.056092525207 246443371.0 +173.073320230047 11930444.0 +174.055469266463 32241937.0 +174.064431830768 4896433.0 +175.052942497634 10359429.0 +188.079602574762 3753549.0 +189.087411152082 1350660743.0 +189.102579433817 5548747.0 +191.066172973803 28653602.0 +192.066343508406 3746252.0 +192.085666376903 5235061.0 +193.062734540397 1479505.0 +204.110859488613 15338874.0 +248.077454886349 1066716.0 + +NAME: C029 +IONMODE: Negative +SPECTRUMTYPE: Centroid +RETENTIONTIME: 153.57 +RETENTIONINDEX: 1240.46875 +NUM PEAKS: 37 +70.0777148746335 4628348.0 +71.0311889268447 10348800.0 +72.0264171131849 4675511.0 +75.5237480195228 3311751.0 +80.5341111230064 1113203.0 +84.5289499790363 904070.0 +84.9978676202449 475483.0 +85.9877142058692 13691265.0 +88.0577152937335 40756276.0 +89.0572770956514 1887066.0 +89.0610580243452 1120093.0 +89.5393289823848 733999.0 +90.0369470098526 22547940.0 +90.0546281186615 1708505.0 +94.0319706510303 4266384.0 +96.0933494808596 4367354.0 +100.003329723351 12633966.0 +101.028937252588 1252272.0 +102.018321047491 1947749.0 +113.023726033145 15565750.0 +116.044729014453 1283033.0 +116.052564867506 568978681.0 +118.049483279673 21775168.0 +118.055881458895 2063016.0 +118.059401491989 277881.0 +120.028311671125 1667067.0 +132.029600927707 72202424.0 +132.076033673692 1072851.0 +132.083789233333 199563995.0 +133.085424266122 52777052.0 +134.081030944495 7990463.0 +143.039590667104 3994312.0 +159.07085776526 16908275.0 +160.070533147222 670731.0 +161.067967200907 6626488.0 +179.052187349018 19960617.0 +234.098540246274 14389094.0 + +NAME: C006 +IONMODE: Negative +SPECTRUMTYPE: Centroid +RETENTIONTIME: 156.39 +RETENTIONINDEX: 1255.15625 +NUM PEAKS: 128 +70.7588135394428 14991229.0 +74.7662475018644 269297750.0 +75.016693771762 29126586.0 +75.0358175233067 9683738.0 +75.0436628332073 197475092.0 +75.2660151925286 27199590.0 +78.5223824605991 12084905.0 +83.0855323069538 6916753.0 +88.9509687651041 12259177.0 +97.1012165180785 4604582.0 +102.073379819497 837785663.0 +102.966588569368 33034000.0 +103.076739132831 42621008.0 +104.982277886207 21328382.0 +106.961542715112 16081790.0 +117.018558321006 43095678.0 +120.977112424336 38610175.0 +120.986936580287 28935811.0 +122.966061358401 18192433.0 +134.016825192648 17144452.0 +134.992736602514 117711148.0 +135.992431091763 12362634.0 +136.97203610622 45386657.0 +137.008539212761 22519528.0 +138.98766081822 15110335.0 +151.033814496838 272227238.0 +152.023596394154 24841802.0 +153.003234825472 90613709.0 +154.002895093264 8609436.0 +154.982603098801 33086643.0 +162.969599065729 26713375.0 +164.949017356284 27534145.0 +164.958664331128 23625901.0 +164.985398334148 25389803.0 +166.937836070126 19164699.0 +166.974334619108 28461065.0 +174.112685389085 517888524.0 +175.11227584893 254429632.0 +176.109560999585 158140762.0 +176.985228265269 26487199.0 +177.021621757925 9512380.0 +178.964460933321 34623609.0 +178.974209348109 14658166.0 +180.943766607239 7866133.0 +180.953527623547 142688555.0 +180.980270856347 15965220.0 +180.990006852001 11759420.0 +181.952844778769 14522204.0 +182.96930422492 51123547.0 +189.02180578818 99746274.0 +190.021152071509 15336510.0 +191.000788518724 437422428.0 +191.018428830595 9926302.0 +191.037333648262 7804646.0 +192.000494040896 68163234.0 +192.006521159849 1452465.0 +192.980256377332 286998284.0 +192.989947314694 21968400.0 +192.997640514717 45716233.0 +193.016642366897 92056978.0 +193.979542320976 42401897.0 +194.016131240973 14090996.0 +194.969366652325 11015434.0 +194.977046289398 27012078.0 +194.995741026565 28032930.0 +195.005549961273 41937251.0 +196.975026481271 20217719.0 +196.984748552794 19874468.0 +198.96424566449 72346017.0 +199.963297827263 5467044.0 +205.053221806375 82933387.0 +205.107620579478 111245150.0 +206.052336167493 10720154.0 +207.032138830925 426977902.0 +208.031440261093 57430606.0 +209.011369194115 302828720.0 +209.029050079901 50708168.0 +210.010617857715 35883223.0 +210.991801987911 128071549.0 +211.000480092161 743842504.0 +211.00805688742 26890676.0 +211.027173442447 12370620.0 +211.990611024149 18083679.0 +211.999243763015 65527692.0 +212.004888193957 7737601.0 +212.987548322924 12961451.0 +212.997492056665 46711226.0 +213.003907930306 6906171.0 +225.052738922709 1011271502.0 +225.057028375661 91255219.0 +226.05171265661 114411575.0 +226.057514686039 8046737.0 +227.022393265404 18515063.0 +227.032031600798 154824168.0 +227.053121853469 84022808.0 +229.001419391767 27757772.0 +229.012369236307 28514573.0 +251.985356435974 8570399.0 +252.993951473513 57191251.0 +255.007906060993 55431372.0 +267.009873325928 175596459.0 +268.009674826672 25470696.0 +269.006733543281 13560432.0 +269.024042851997 91390111.0 +270.02371331098 13571218.0 +271.021086849643 9829234.0 +283.039247376978 1276736941.0 +284.039500186972 189359258.0 +285.036092118329 127250506.0 +286.036455644033 7350962.0 +295.607327049769 8665637.0 +297.796218685009 9363913.0 +298.06385192993 71565456.0 +299.039524081663 22991839.0 +299.071009675447 17982471221.0 +299.091280733541 94471375.0 +299.105750743283 19854776.0 +300.071429803414 3279781647.0 +300.354869573157 8525114.0 +301.067910960327 1817775689.0 +302.066664426294 211425913.0 +302.596538333077 8124158.0 +303.063261329832 58372101.0 +313.087644860317 20393419.0 +314.094743792248 1024035232.0 +315.094383693371 179663587.0 +316.09117729535 96776013.0 +317.091528595518 10329818.0 + +NAME: C037 +IONMODE: Negative +SPECTRUMTYPE: Centroid +RETENTIONTIME: 164.57 +RETENTIONINDEX: 1297.760417 +NUM PEAKS: 35 +88.065648072109 2909417.0 +100.05774324508 570828303.0 +104.052663354691 113057636.0 +115.039365172821 6912201.0 +132.039935340714 13068261.0 +150.084318938918 3273009.0 +151.057218718849 5621473.0 +174.101827649603 69576952.0 +174.121707683095 41793928.0 +174.129399107662 26043834.0 +175.074182132731 8755034.0 +176.080082088973 6953227.0 +176.115263922415 58860549.0 +177.087385610171 12117618.0 +177.112969447331 58005786.0 +178.071552708833 4329893.0 +184.102504790013 4927512.0 +188.037593629224 28574515.0 +188.055489248915 19926891.0 +190.052504774761 9071110.0 +240.087098126988 13755638.0 +246.115844704042 147165843.0 +247.11526397017 16371542.0 +248.112516183694 15630764.0 +248.125810692553 33707017.0 +248.131422378151 2161708928.0 +248.146915664032 18210297.0 +249.13338272019 294557644.0 +250.129606017071 227935940.0 +251.106719477652 21879037.0 +251.128730170043 22443020.0 +254.045550223759 639791.0 +276.123899136767 500776763.0 +277.126049507598 77562674.0 +278.122767633947 41927737.0 + +NAME: C021 +IONMODE: Negative +SPECTRUMTYPE: Centroid +RETENTIONTIME: 174.46 +RETENTIONINDEX: 1347.777778 +NUM PEAKS: 43 +72.0264091966997 7472857.0 +88.0577088714458 75511733.0 +100.021291862912 145425986.0 +115.074466691225 16771253.0 +116.052582380058 482773646.0 +117.053536429165 30325084.0 +118.049377960975 14118270.0 +144.047587075185 25734799.0 +144.065861001757 21394752.0 +152.106985820201 1914175.0 +172.097257258321 132490527.0 +174.039898822532 56190890.0 +188.092123859557 2852792256.0 +189.092734875815 363952910.0 +190.095005392376 10870144.0 +192.050464793393 8973928.0 +204.112556460432 63942318.0 +204.123376447631 12719839761.0 +204.134676198312 66737867.0 +204.139941497902 46318871.0 +205.122632691615 1150416823.0 +205.126662299229 458925490.0 +206.120266399826 887840102.0 +206.126113762009 75294274.0 +207.124053272438 77824785.0 +208.117049207678 12307457.0 +215.145969010933 4760385.0 +216.088392455766 405059144.0 +217.086705454619 37923505.0 +218.06595654972 27566454.0 +218.090280660191 42294660.0 +218.102483700947 814574173.0 +219.101982405783 183247942.0 +228.110874054133 11293007.0 +260.131785679153 11160513.0 +262.110673670276 31458181.0 +278.141910039176 689863784.0 +279.14171697765 106291754.0 +280.138379911323 68542502.0 +290.105762618935 8621932.0 +306.136776606337 161984129.0 +307.137483661718 26795541.0 +308.134616672218 10569487.0 + +NAME: C016 +IONMODE: Negative +SPECTRUMTYPE: Centroid +RETENTIONTIME: 179.44 +RETENTIONINDEX: 1372.929293 +NUM PEAKS: 52 +72.7865413795848 11053016.0 +76.0213646333752 59206242.0 +86.0420870540736 225533571.0 +87.0624776950782 21372082.0 +94.031968242506 5379284.0 +99.0624848569809 8373743.0 +101.065578958178 580382063.0 +102.065087486925 29099700.0 +102.068929955634 24457328.0 +103.062411030714 19116993.0 +117.07243604453 328676795.0 +118.072671501619 17259686.0 +118.076366276482 22067336.0 +119.070202511149 13483430.0 +129.08861813606 20358954.0 +129.092276040002 25640101.0 +130.06011952178 9655585.0 +130.067560646277 74460539.0 +130.085939269477 14047444.0 +131.051786739069 77155784.0 +131.057228836848 5892782.0 +132.053815168466 9945148.0 +162.07652189767 28278876.0 +166.071447902565 2131407.0 +176.091961706958 20359637.0 +177.039595821552 14107543.0 +186.112644914298 35742801.0 +187.083534505033 2872457.0 +202.107788980815 334102807.0 +203.091631632482 47452203.0 +203.107437976876 31819921.0 +204.078652652347 15905573.0 +205.075050681063 12835558.0 +209.110379746737 8896653.0 +218.138865175698 1509022704.0 +218.151727223505 14813284.0 +219.139434277936 162304737.0 +220.135999858668 122208241.0 +221.140005152944 9266678.0 +222.11182652092 5070439.0 +224.133938402791 5579137.0 +231.086793174909 17467855.0 +232.082126936244 4650017.0 +232.099725623874 5669989.0 +291.150168877686 853154478.0 +292.157980784891 403452660.0 +294.155602988375 31675973.0 +295.156542751759 3658441.0 +322.14914268189 3261459.0 +323.007108119393 35075548.0 +401.984380095051 5308469.0 +443.139940152175 432200.0 + +NAME: C025 +IONMODE: Negative +SPECTRUMTYPE: Centroid +RETENTIONTIME: 220.4 +RETENTIONINDEX: 1588.172043 +NUM PEAKS: 39 +86.0546034160969 4233859.0 +98.0546561234615 5879036.0 +98.0600901779517 9026381.0 +99.0678953395317 3983913.0 +101.029104891615 990685.0 +101.995140172271 1181568.0 +114.073423022262 62662130.0 +127.03222555692 4696514.0 +127.081178438345 10999132.0 +128.040085859381 724327.0 +130.060045045821 3511701.0 +143.06934696188 19506953.0 +153.060394297876 3832725.0 +154.992258346541 18574763.0 +156.034779027088 4913091.0 +157.089745216771 178506862.0 +158.089661285724 20609457.0 +181.079057613068 5811601.0 +182.969290052984 13920969.0 +209.098070023574 2202098.0 +211.000467232136 118673095.0 +211.107760650974 15493946.0 +211.99957568137 9779204.0 +212.117038306675 3905392.0 +212.997496375256 7444415.0 +227.03220797037 13974530.0 +229.011784503816 11805841.0 +237.016166597947 11812605.0 +239.055356959183 6727059.0 +240.050700289777 3245809.0 +240.058987122192 2666957.0 +253.047743932437 8591863.0 +257.113532295932 37477567.0 +258.097829676371 104316303.0 +283.061035728532 1483604.0 +329.15312761282 16717103.0 +341.207275674194 849848.0 +342.149108121168 8368804.0 +343.149777233033 14251513.0 + +NAME: C015 +IONMODE: Negative +SPECTRUMTYPE: Centroid +RETENTIONTIME: 235.46 +RETENTIONINDEX: 1656.403509 +NUM PEAKS: 52 +81.5257171655814 2342972.0 +116.088989702621 366927024.0 +117.088566719023 18779495.0 +117.092247982898 18608741.0 +118.085751190676 23496966.0 +125.053035248521 14136115.0 +132.075896410065 24306761.0 +132.083778515899 333711935.0 +132.089601787336 6373323.0 +133.0728587722 4553810.0 +133.087207459741 24346673.0 +134.081033973201 12128052.0 +140.076335084148 17890106.0 +142.085157136161 42269261.0 +143.081040162173 15954185.0 +144.047595179679 28255023.0 +159.070534507671 80444141.0 +160.070519411508 3549888.0 +161.067881506645 3548441.0 +162.05799001229 1293169.0 +169.078970408662 17221701.0 +174.076337630878 18631839.0 +190.088324913941 66324581.0 +190.125274394584 33897102.0 +199.072442726318 13117215.0 +202.073511069937 96350788.0 +204.051039571696 31718126.0 +211.027422474273 15347040.0 +227.066888327164 10205330.0 +228.050593694055 6971599.0 +230.129433815993 22675313.0 +231.133869389741 403614327.0 +233.13059513764 91994730.0 +234.13482856447 3513995.0 +238.038440194626 10702414.0 +239.037391060781 1905808.0 +240.034854912293 7657400.0 +242.102443600672 14934741.0 +244.081901779873 12468537.0 +245.089202126751 44768875.0 +252.053950481703 757229.0 +258.120872110843 149452229.0 +316.121419149075 38568672.0 +317.12223565963 7838937.0 +318.119318279455 4981470.0 +326.086565186981 916483.0 +326.108780005433 171435050.0 +326.117824946546 2488856.0 +327.10935199278 40422930.0 +333.147777169734 16086741.0 +422.166173727523 2682476.0 +423.167519530481 10948363.0 + +NAME: C007 +IONMODE: Negative +SPECTRUMTYPE: Centroid +RETENTIONTIME: 255.61 +RETENTIONINDEX: 1743.632479 +NUM PEAKS: 119 +74.7662269069405 28659501.0 +75.0165394537007 5408289.0 +75.2655505326648 4908677.0 +78.7739813661436 5229360.0 +85.0760482452284 4319555.0 +85.2687580277009 4315013.0 +89.2764898057007 16566122.0 +89.2782060538666 3983713.0 +89.5264619681224 2672321.0 +96.783784673388 8099779.0 +101.041713200275 48886049.0 +102.041281120941 2174203.0 +115.020972177741 7215871.0 +119.052038377979 7917522.0 +136.972071099239 17080140.0 +151.033807130423 14926420.0 +154.982575945852 9596911.0 +164.958667018442 13730826.0 +166.055671420874 4951709.0 +178.974200966683 10155080.0 +180.953525448273 27142382.0 +180.990025741337 6341291.0 +181.952867865781 7869793.0 +182.969329530525 23307021.0 +192.000421566834 9112943.0 +192.989918180386 21827190.0 +192.99778111437 20801165.0 +193.016544790042 12470944.0 +193.979653193508 6913030.0 +195.005686443198 35570417.0 +196.00493437914 5265356.0 +196.984750877344 24453721.0 +197.002488746995 3118590.0 +198.964265232886 21423295.0 +210.028921411283 5615519.0 +210.991145612806 26675189.0 +211.000507408305 293063162.0 +211.00515948695 12209486.0 +211.999398375777 34586347.0 +212.004861571041 12406371.0 +212.979805239834 5609871.0 +212.9975042017 26197580.0 +213.003978112468 10831067.0 +225.01612303133 22333511.0 +225.052797955866 206057626.0 +226.060565492441 3389954.0 +227.032302406818 46629127.0 +227.052799888971 12772356.0 +228.031372303201 28605623.0 +229.012120567941 23810729.0 +229.028836269725 18833607.0 +241.047341352483 207906852.0 +242.046565131286 15825096.0 +254.972846682584 13531396.0 +255.008483887711 15342672.0 +256.071141377417 81909414.0 +268.987902111948 14254738.0 +269.023065645751 20126306.0 +283.038975322888 87835245.0 +283.077223603392 4240542.0 +284.038765682836 36332439.0 +284.047847560166 16876475.0 +285.020856469373 71628001.0 +285.037117625006 14819510.0 +286.018722030541 14289135.0 +287.015806645616 11277972.0 +298.063602401123 17817095.0 +298.100712112463 63986131.0 +299.071055799686 2128008628.0 +299.103103081617 14588373.0 +300.071132690599 357671126.0 +300.095600251131 11128855.0 +301.067944921725 214638799.0 +302.066308739279 27960543.0 +303.063902404178 11641821.0 +313.08710828569 37410519.0 +314.094913595715 111538353.0 +315.102720545797 468877656.0 +316.102908849083 85560040.0 +317.098942117172 45726750.0 +318.100567641456 7513554.0 +327.066907433148 12653985.0 +328.110559855461 95255437.0 +329.108582685471 12644630.0 +330.106930570537 10213951.0 +341.081343197731 276960092.0 +341.11888367427 11101014.0 +342.082160954159 54098458.0 +342.127028260288 21039635.0 +343.076683676259 26248533.0 +343.125939758345 5494072.0 +344.079681545077 3228995.0 +355.096548498127 5639384.0 +357.053452616687 770518.0 +357.112852227816 1419826813.0 +358.114507264212 308133709.0 +359.109392208617 135315300.0 +360.10918270164 21795318.0 +361.106769057519 2647198.0 +370.121305630407 77253072.0 +372.117239703046 7842658.0 +373.090157801307 154307401.0 +374.090145897151 40529125.0 +375.086930821141 14879746.0 +376.088465780235 3201446.0 +387.141801800076 194716594.0 +388.14272049295 54288141.0 +389.121794330345 51552580.0 +389.139716910748 26455325.0 +390.122870081354 15811973.0 +390.14085468152 4743299.0 +391.117665384179 7388552.0 +415.13661717973 18122344.0 +416.13820741755 5229472.0 +417.134378998117 2097641.0 +445.147054985178 149695331.0 +446.149250684875 44505012.0 +447.142729535056 21358582.0 +448.145457454299 5816090.0 + +NAME: C042 +IONMODE: Negative +SPECTRUMTYPE: Centroid +RETENTIONTIME: 271.39 +RETENTIONINDEX: 1813.489583 +NUM PEAKS: 31 +73.0496913278189 28814308.0 +77.1200656369992 2610968.0 +78.0116637721411 1903654.0 +82.5993944596822 2937109.0 +105.14829183878 6300835.0 +120.052745765447 1591256.0 +121.04598949235 6258690.0 +124.163519100232 5753581.0 +127.06855868316 6761920.0 +135.077108142192 4645122.0 +137.941234310306 5497287.0 +142.085584756459 19497605.0 +157.11542090916 241699352.0 +170.234042335997 4071716.0 +181.149572704242 5692404.0 +182.074490789042 9160864.0 +187.102405332504 3278126.0 +187.108071237175 8927372.0 +196.08992454356 4156821.0 +197.0977124259 4237990.0 +197.177720887346 10094494.0 +210.069579445585 4771734.0 +225.092168639625 12436256.0 +240.135122398135 10899504.0 +256.1657476594 171285128.0 +257.168967084637 18606029.0 +258.162446023868 14108970.0 +278.291413696853 3978698.0 +286.414411533465 4701336.0 +287.113120857513 14834782.0 +373.20242050704 7382425.0 + +NAME: C004 +IONMODE: Negative +SPECTRUMTYPE: Centroid +RETENTIONTIME: 281.14 +RETENTIONINDEX: 1864.270833 +NUM PEAKS: 133 +73.0442774196692 43427043.0 +76.7877765636581 36867611.0 +82.0287764397131 14403247.0 +84.0264189057457 44227273.0 +87.0261244420359 8119251.0 +89.0417212260272 300309561.0 +90.0413382064351 20241402.0 +90.0453293598109 10529116.0 +91.0210449471361 6002447.0 +91.0574195592591 77536294.0 +92.0570057716064 6831570.0 +100.021290957126 40776047.0 +101.041722098231 38070287.0 +102.037003084157 14788815.0 +103.057402645866 742366453.0 +104.056941844155 50265736.0 +104.060640427731 32476058.0 +105.036669173611 4356477.0 +105.054350992755 36464664.0 +105.072814053772 42586321.0 +107.052274593264 21289591.0 +111.02610348604 12029133.0 +114.036949079325 17218401.0 +115.044830373125 17317329.0 +115.057399403328 16868654.0 +117.036565950721 250369120.0 +118.036189570718 18095275.0 +118.040028705771 25210706.0 +119.015816266648 5679009.0 +126.036946884123 11074836.0 +127.057374364192 14534823.0 +130.036220392438 62692526.0 +130.039995757391 64758855.0 +133.067622940029 155881977.0 +142.068329871816 165445429.0 +143.070182252456 18651954.0 +144.083841374779 11601770.0 +145.06788275214 20209322.0 +152.05263386683 20108742.0 +156.047360880423 9705058.0 +163.060372867003 65510626.0 +165.057216241631 11870122.0 +170.063258457184 16748280.0 +173.068039789864 43110036.0 +173.086694269178 201267523.0 +175.060488740021 36958850.0 +175.083532346585 41712896.0 +176.061460287086 15926551.0 +182.063212995492 28363578.0 +186.09429568096 23735661.0 +189.076169715928 825029623.0 +191.072951063098 51478583.0 +196.078730622868 11852501.0 +198.094356625603 30089811.0 +200.055578733836 21240668.0 +200.110164270208 18637146.0 +201.099984383691 170434790.0 +203.055325630312 10558307.0 +203.091763731358 33930527.0 +205.053200643873 18438847.0 +207.086610369153 29693365.0 +214.962016695882 11203354.0 +216.317732137529 7826622.0 +217.071023488157 72705727.0 +217.095083420724 54995937.0 +217.121796787879 50243146.0 +217.166426338473 9239645.0 +217.900749229103 7653546.0 +218.106794379465 334685948.0 +218.111164744607 345419754.0 +219.10442246025 200256816.0 +221.084059323829 134852300.0 +226.113084127754 47047242.0 +227.116801955308 8932805.0 +228.086848745893 11783707.0 +230.066158666165 13496526.0 +231.086947416196 49649794.0 +235.119062770912 13586188.0 +240.08721243609 29102373.0 +242.102369579214 23904129.0 +244.118344303396 97250619.0 +254.102694408539 15597106.0 +256.118437672343 78739849.0 +260.113103825249 47767703.0 +262.130014540454 200988583.0 +263.138573404215 53408535.0 +268.118306919701 28596285.0 +270.097678093505 12115606.0 +270.134141208722 19974347.0 +272.113437044862 28234289.0 +276.144462665628 27720147.0 +277.147232129808 769954256.0 +278.146892922202 115217293.0 +279.143784551238 56035231.0 +288.126437112534 54520275.0 +289.128218919886 16764007.0 +293.122628474483 14301867.0 +300.144341828753 33176785.0 +302.123699256429 10229334.0 +302.142369213994 57143899.0 +307.157207611693 1278188117.0 +308.157842265781 259423411.0 +309.153358236607 124942652.0 +310.155034853292 35092151.0 +313.13794281126 9929507.0 +319.13837209334 35159018.0 +328.158116067274 14357421.0 +330.136513260744 49905906.0 +331.137963917645 11826973.0 +332.154553184823 25824792.0 +333.160508063619 64490793.0 +334.16898677718 107798098.0 +335.156265735477 16470528.0 +335.168937214244 30819530.0 +342.136313045773 10306765.0 +344.152591810826 21798292.0 +350.162009338002 27136149.0 +351.164342942217 13379794.0 +358.167933699256 29617511.0 +364.17811863351 334806610.0 +365.179941921808 79125623.0 +366.175689249457 29985899.0 +376.178658020756 27285941.0 +377.18063775328 13348755.0 +390.195061114161 13993459.0 +432.186649360652 22112168.0 +433.192400997591 14756847.0 +464.212596374886 14461181.0 +465.21501265446 8807847.0 +466.229037894481 11598169.0 +522.237414197299 6572270.0 +554.264791787775 8367305.0 +555.265568698089 6612134.0 + +NAME: C002 +IONMODE: Negative +SPECTRUMTYPE: Centroid +RETENTIONTIME: 290.89 +RETENTIONINDEX: 1915.052083 +NUM PEAKS: 154 +74.0420834639321 120682786.0 +80.0494750602472 12339346.0 +82.0107698705264 8113847.0 +82.0525502295731 60894902.0 +82.0651194565621 69447188.0 +83.0311632951016 17182147.0 +83.0603552165549 26106020.0 +85.046840423611 36500190.0 +86.0420827109742 437807591.0 +87.0453942386005 61802493.0 +88.0577103462022 126672522.0 +92.0526600111699 12421233.0 +94.0651670460976 18848709.0 +96.0263813762539 14381972.0 +97.0468986440212 15794212.0 +98.0421044995257 61798780.0 +99.06249129056 8628267.0 +100.003287517863 26090881.0 +104.052665196453 62263260.0 +106.068269556965 10590759.0 +106.894750634963 10256492.0 +108.892711554142 11334123.0 +108.910444165148 11643908.0 +110.042107118335 36696327.0 +110.908343397409 13030309.0 +112.057747931751 202767274.0 +113.023768186909 24015489.0 +113.060990726567 11748906.0 +114.073420371446 118499512.0 +116.034576517123 25573830.0 +118.013833408793 16053275.0 +124.057702695463 27174358.0 +125.053020535183 10497273.0 +126.073371777015 116026001.0 +128.089034552709 1076874098.0 +129.088615400632 49671667.0 +129.092275725785 64644162.0 +130.050240665132 211482345.0 +130.085929598478 31261544.0 +131.050293706342 20915133.0 +132.02961924114 104192915.0 +132.047128086909 12094980.0 +132.066113699847 16131826.0 +136.941688061638 81146638.0 +138.073445775264 23634965.0 +138.939710087807 74853849.0 +139.0686036981 52754759.0 +139.081144509926 34483099.0 +140.08899268638 293228811.0 +141.092347928277 65071812.0 +146.081595655039 145607206.0 +147.080815648938 17595931.0 +151.068736822218 10434254.0 +153.084293111734 142395683.0 +154.067420851191 38774968.0 +154.084420613659 52714657.0 +154.091894366848 8040303517.0 +154.099503530777 38324808.0 +154.104655547101 443159050.0 +155.091615331178 372481990.0 +155.099727288506 1310679140.0 +155.10781250826 49431503.0 +155.112254523726 44722686.0 +156.105471106688 166859587.0 +156.120166450827 7207510907.0 +156.127862778166 41072907.0 +157.097093417462 32026839.0 +157.121496619714 926586633.0 +158.099385920317 12616679.0 +158.124946605491 234352340.0 +160.097096389934 45502811.0 +164.094075508998 34423231.0 +165.084107046349 8145865.0 +166.079422233971 178017216.0 +166.104685302363 80292109.0 +167.07871269313 4507534.0 +167.082828184413 13060281.0 +167.099713290459 33540976.0 +168.058648244495 5700201.0 +168.083785856497 48614668.0 +170.082445253861 28135897.0 +170.099553031307 28093003.0 +174.076517369154 49839977.0 +174.103640753562 66052643.0 +174.112663155196 5611399476.0 +175.112170691358 833424254.0 +176.109466908977 366520262.0 +176.115493491049 47516513.0 +184.09719460417 42599922.0 +186.112626331526 117291912.0 +187.108107044473 22347464.0 +194.0743897508 8637337.0 +198.113011436307 16774760.0 +200.128530660802 474547422.0 +201.076108377723 46006626.0 +201.127096169995 52130161.0 +202.071563374098 11705583.0 +202.125165445139 33637559.0 +208.08987892552 12797967.0 +211.10767888855 43890336.0 +212.12878309912 45875600.0 +213.13636807691 35030810.0 +214.107807984073 285748748.0 +215.091931295473 234180262.0 +215.110674585538 36705109.0 +216.104580934199 20836364.0 +223.108076558568 11023160.0 +225.123655999268 36876138.0 +226.13153622958 230503051.0 +227.13043943876 10085174.0 +228.123249098843 71535895.0 +228.159905893646 362434420.0 +229.161937176139 38367663.0 +230.11510202532 1523196176.0 +230.139090546109 293710971.0 +230.156245628046 45899538.0 +231.116370377997 120829979.0 +238.119217265137 947506152.0 +239.121427840401 63610601.0 +239.139249070531 39299143.0 +240.099210617648 7249600.0 +240.115927718166 52952233.0 +240.123288794265 76462964.0 +241.118888018358 41168985.0 +243.170568177597 125330108.0 +244.154610797799 67993804.0 +254.129501750287 22468081.0 +254.15027250779 3541758949.0 +254.166344878179 23375802.0 +255.134464422483 9943127.0 +255.153455142685 389823786.0 +255.17059633608 62094050.0 +256.146875761737 243800132.0 +257.113547269649 157019561.0 +257.15089582724 26466261.0 +267.116330800132 19910509.0 +272.149988875225 105632286.0 +273.158421055509 86183840.0 +274.146840544661 38353426.0 +302.178660705055 15925694.0 +304.15803854925 24147305.0 +313.158276970897 15473630.0 +317.225363435622 262506151.0 +318.226361789138 56804918.0 +319.222337550035 23286345.0 +328.168552290245 125300682.0 +329.189024733197 158066255.0 +338.153719073072 54058937.0 +339.154593618751 14921199.0 +356.163893265203 202635184.0 +357.165536021859 53046367.0 +358.15756032522 10878972.0 +371.186890075188 108573235.0 +372.188435718142 25975848.0 + +NAME: C032 +IONMODE: Negative +SPECTRUMTYPE: Centroid +RETENTIONTIME: 293.8 +RETENTIONINDEX: 1930.208333 +NUM PEAKS: 37 +77.0385700377892 5323543.0 +97.0284464523265 17181168.0 +101.057276691524 24373530.0 +101.061050318588 23362152.0 +102.0545547641 18000207.0 +107.049178092153 5259667.0 +117.056256394175 19331208.0 +119.049208444226 6556810.0 +135.062499714989 46031035.0 +144.053477738533 13635725.0 +161.041476402708 11508318.0 +169.079018375922 18215238.0 +175.055505897625 9113762.0 +176.052466278487 24452258.0 +179.052334497828 3213462.0 +180.090606856118 23492333.0 +184.087743496986 9633402.0 +193.067673166181 17520968.0 +218.07617589558 9295248.0 +218.090165214098 45345145.0 +221.102841025724 24047780.0 +248.091817520042 9584686.0 +250.071128737698 39717545.0 +264.123968255395 30111084.0 +265.103712182846 7436142.0 +265.107288629308 75402743.0 +266.111080001919 24900167.0 +267.086687778924 32556612.0 +268.129715772248 30785623.0 +282.159255908762 17786888.0 +283.154778825553 21397685.0 +296.160515979017 12792658.0 +305.105780505281 19382666.0 +321.153363611387 47305902.0 +329.141929921441 15317245.0 +332.158873244121 13684549.0 +421.207975743072 24226802.0 + +NAME: C039 +IONMODE: Negative +SPECTRUMTYPE: Centroid +RETENTIONTIME: 294.04 +RETENTIONINDEX: 1931.458333 +NUM PEAKS: 33 +70.0371775180723 9802034.0 +79.0542666937278 8688980.0 +89.0386794726954 11620255.0 +91.0542504618771 30947093.0 +100.057744254947 496769873.0 +115.054168772455 6832970.0 +118.065786334856 15147158.0 +130.031878160532 72453339.0 +147.02636157237 5271163.0 +151.05716747583 7189660.0 +159.094722405838 132067111.0 +163.096954971874 92944620.0 +165.073061690929 21387568.0 +171.047209275619 17771318.0 +183.083656577519 22405730.0 +195.094697043323 12237813.0 +218.102502561969 5983687580.0 +280.154644213041 824926354.0 +281.157982765931 132165993.0 +282.15088194224 50345725.0 +283.117879745799 11305583.0 +292.116310171817 28849929.0 +314.123625565021 14770799.0 +319.157013077887 520878103.0 +331.157793066718 48572665.0 +333.136698745019 225287147.0 +334.137621195451 65125521.0 +335.132556913122 37587085.0 +354.1735334822 259207371.0 +355.175653733993 74511530.0 +366.136938125334 8687761.0 +382.167954545109 54003502.0 +383.170213072623 13715188.0 + +NAME: C033 +IONMODE: Negative +SPECTRUMTYPE: Centroid +RETENTIONTIME: 308.58 +RETENTIONINDEX: 2007.666667 +NUM PEAKS: 37 +73.531605989471 771447.0 +88.2802088536002 2354610.0 +88.2818766644288 646520.0 +92.0363412263476 2328206.0 +221.067303451741 3755641.0 +222.051669040714 10524048.0 +237.061565171865 687333.0 +238.083098637492 8557483.0 +240.062245509132 10178596.0 +256.093861318806 17484094.0 +265.057118076144 9145518.0 +266.058334909219 1732081.0 +269.101188102132 9654992.0 +278.101525992935 22792825.0 +279.072861058162 5897290.0 +279.108770697625 36753278.0 +280.081173889904 6128749.0 +280.107485275548 8521895.0 +281.087787944372 4837816.0 +281.105519178582 9807942.0 +282.091190977393 3649387.0 +283.084961315329 15684056.0 +294.132890613133 55588073.0 +295.103547633807 43574953.0 +311.081455573088 1326825.0 +337.096419323323 6588349.0 +338.09676853852 13272175.0 +339.09323718716 999466.0 +353.127560017149 144550661.0 +354.128795201405 49424632.0 +355.122537504109 47330949.0 +370.149102508131 10849913.0 +371.138589402205 14600447.0 +372.141582293114 4502669.0 +411.142649067185 2314906.0 +412.144697958491 466093.0 +480.136478938358 1216442.0 + +NAME: C003 +IONMODE: Negative +SPECTRUMTYPE: Centroid +RETENTIONTIME: 319.68 +RETENTIONINDEX: 2069.333333 +NUM PEAKS: 135 +79.7880892478518 18841042.0 +81.0447736395215 11849310.0 +82.0287915205732 8641431.0 +83.049137600019 33038328.0 +84.0525192390775 7478871.0 +87.0553285125512 74200004.0 +89.0417142929142 74233823.0 +90.0370022508945 13992895.0 +91.0210436941179 2390862.0 +93.044785299243 7452819.0 +94.0525975127288 10453244.0 +96.0444253536972 10903036.0 +99.0553397906279 10231908.0 +105.044808242391 6408829.0 +107.052294660788 6242866.0 +109.039650121962 5568695.0 +110.047462837666 5061668.0 +111.055323802391 5873056.0 +112.039298026444 3965753.0 +112.063146344341 6515958.0 +113.052882942859 8276419.0 +113.070935069309 6091506.0 +116.06489332999 7651769.0 +117.052272989142 3424764.0 +119.060398059581 5015688.0 +123.055298722957 6914458.0 +126.036934304886 7725659.0 +127.068555548084 6308443.0 +129.036692025662 122379411.0 +129.065799497037 22459026.0 +129.072869578599 357742590.0 +129.084157333304 8540678.0 +130.068355771428 19512498.0 +130.072660895986 17001807.0 +130.076400507348 21643851.0 +131.076042114677 42394426.0 +132.075235945687 15098771.0 +132.083789835617 26794170.0 +137.070988883611 9859706.0 +138.05493224095 3165654.0 +139.051175003371 7069320.0 +141.047778003792 23946731.0 +141.065923570004 9330027.0 +142.055705069575 6974963.0 +144.08382621206 24138104.0 +152.052612709208 12445682.0 +153.047862201653 13551007.0 +153.06050104986 5683251.0 +154.031798596314 9702495.0 +154.068135836281 22462918.0 +155.063488378907 17345256.0 +157.067778706704 305000842.0 +157.079041955576 23421863.0 +158.063049350607 79873894.0 +158.071192154163 24230537.0 +158.087223744981 44233946.0 +159.066220496597 14412715.0 +159.094678886574 63040570.0 +167.063455325892 21288707.0 +169.079013983553 42107910.0 +170.063237400093 16300891.0 +175.083575347646 36260729.0 +178.068296395536 5176174.0 +179.081486447783 7029930.0 +180.047488487863 6887272.0 +181.079036591706 29074392.0 +182.087014052977 13760713.0 +182.099591005081 6217729.0 +184.078890320729 22831122.0 +185.110259256924 10498695.0 +186.094277657113 33629523.0 +191.072955515118 17861044.0 +194.099507858777 7280353.0 +195.09471415495 25188698.0 +196.078795602271 6238390.0 +196.102396694031 10925562.0 +199.08955397795 9152031.0 +201.105247648349 119861528.0 +201.112359610286 31839556.0 +205.107609165375 288674074.0 +206.107497510189 35502636.0 +207.09499264929 14009572.0 +207.103984365352 24028098.0 +209.11035836202 11298196.0 +210.094325451895 13575347.0 +211.089848595549 23856594.0 +212.097009756898 13775311.0 +213.105228486782 73929890.0 +219.09527736534 8505195.0 +221.074300407885 14508487.0 +225.105533091326 19016199.0 +233.102475979575 15389167.0 +242.10246806473 19687380.0 +242.126657609235 11066324.0 +243.134206462776 50646552.0 +244.119452816047 30022076.0 +245.114820894281 11088338.0 +254.102870594529 5350655.0 +255.134441237269 46732255.0 +269.113908264442 46534893.0 +270.134437529958 7090136.0 +271.128972048701 37425633.0 +273.144669229945 9722721.0 +274.128730992046 139451474.0 +275.131908166958 15282348.0 +284.113416878425 8739042.0 +284.137011207473 19427028.0 +301.139887685895 13069124.0 +303.156554156078 27321286.0 +309.144715592211 11863564.0 +315.155169787866 65230453.0 +319.157101342607 733557628.0 +320.158352325734 176280305.0 +321.153241677135 74811478.0 +322.157191869663 33601762.0 +327.155355207603 17725445.0 +333.166397555812 53890077.0 +334.168322787397 15415305.0 +360.184205186806 23337977.0 +374.163526061853 21552675.0 +399.195205285978 19867111.0 +401.174241468972 35504809.0 +417.205717817748 23250105.0 +417.241711757457 19573381.0 +418.207654920137 17403027.0 +418.243205616146 12152742.0 +475.229231161579 2756806.0 +489.245871828029 38098072.0 +490.247019499098 8845886.0 +491.244269926889 10775524.0 +523.250368109965 33514393.0 +579.297280589764 6860747.0 +595.292757936577 18386300.0 +596.292128391308 11382024.0 +597.290217290809 5672650.0 + +NAME: C040 +IONMODE: Negative +SPECTRUMTYPE: Centroid +RETENTIONTIME: 321.31 +RETENTIONINDEX: 2078.388889 +NUM PEAKS: 33 +86.0600682921472 9381159.0 +95.0603938490297 15521059.0 +97.0397339680025 24014067.0 +101.041727191915 11405177.0 +109.076031398849 6450381.0 +110.060064337551 4270169.0 +114.054970932673 26844038.0 +116.052581648017 64632103.0 +127.057390248286 25205024.0 +143.063465628786 15227989.0 +153.066212511408 20308902.0 +155.052193908908 11192129.0 +171.094683162695 145870739.0 +173.086678279934 138408757.0 +179.063456376317 25151325.0 +185.07395505389 10245677.0 +189.105132424236 17876612.0 +194.089437340891 11945652.0 +204.1102479839 32749740.0 +207.032182874338 216347643.0 +212.073668395226 6004502.0 +223.088883694464 20724810.0 +227.121667702625 16834252.0 +235.100064731668 15241152.0 +243.114688975684 96867894.0 +255.11588382923 27970144.0 +259.141882711861 14063033.0 +260.113279665034 10908440.0 +285.144932643761 43021732.0 +286.128932061527 13523103.0 +286.148425364417 16693436.0 +313.139639980503 6608351.0 +375.195189950703 13408933.0 + +NAME: C043 +IONMODE: Negative +SPECTRUMTYPE: Centroid +RETENTIONTIME: 322.55 +RETENTIONINDEX: 2085.277778 +NUM PEAKS: 31 +156.059933874872 8912861.0 +177.039648677453 4799821.0 +181.115563600531 7195900.0 +193.09487906926 15763835.0 +200.09747430305 23843031.0 +231.116037759149 39959069.0 +271.118058631062 26038024.0 +280.166266545075 7691084.0 +289.110428902479 16656379.0 +320.145969537816 211414148.0 +322.141612926358 22208031.0 +331.157608063169 11160482.0 +353.091465715207 23781118.0 +366.135657911069 13102339.0 +367.143453851581 69977117.0 +379.161056373234 27830735.0 +382.168034222366 63631531.0 +383.168988095274 19107154.0 +384.162965662993 9508332.0 +394.178333716989 15610593.0 +419.192353431449 38878069.0 +420.193524293788 20283156.0 +442.162856005418 77198856.0 +443.158896747995 35519451.0 +455.178042324859 9719421.0 +456.186266752889 95734993.0 +457.187818940189 37674463.0 +458.182648048279 18615642.0 +507.225806261072 36709055.0 +508.226752580767 23206243.0 +509.224447477455 20751399.0 + +NAME: C106 +IONMODE: Negative +SPECTRUMTYPE: Centroid +RETENTIONTIME: 327.31 +RETENTIONINDEX: 2113.024691 +NUM PEAKS: 14 +107.060453875425 16786624.0 +108.031759954569 1145857.0 +126.078753273933 6569465.0 +140.106992964576 9610555.0 +223.16234404227 2833124.0 +315.179147857279 10357531.0 +342.191499357712 22669547.0 +343.195452147673 11955585.0 +352.14363537673 164050830.0 +353.195131688136 9878669.0 +412.227603861564 2097760.0 +431.14909170791 2788721.0 +431.256719028879 8035505.0 +471.251586123075 1314345.0 + +NAME: C048 +IONMODE: Negative +SPECTRUMTYPE: Centroid +RETENTIONTIME: 332.6 +RETENTIONINDEX: 2145.679012 +NUM PEAKS: 28 +72.5340064435056 602653.0 +81.5458075142691 748715.0 +132.549815754799 692988.0 +170.086332975955 14785949.0 +209.146835381513 5815023.0 +249.09266209649 6128782.0 +265.10006445182 42029006.0 +280.122070170931 10233102.0 +298.129092428406 4634830.0 +312.192410839247 3728981.0 +326.189386870785 60628380.0 +365.164412462921 15415134.0 +380.187494204804 6008176.0 +381.19028863997 4661698.0 +389.247712861929 1064591.0 +389.265859120232 2982934.0 +390.266611167546 1275499.0 +401.210234296709 11323028.0 +402.208423769061 9147276.0 +407.175441272852 9382473.0 +428.20358106623 17386556.0 +429.204289307621 8328453.0 +430.199491300068 7298945.0 +463.284669340964 6008338.0 +477.244130747149 11018691.0 +478.247323567868 8304980.0 +479.242460163612 13437070.0 +568.243094623967 1152688.0 + +NAME: C031 +IONMODE: Negative +SPECTRUMTYPE: Centroid +RETENTIONTIME: 343.13 +RETENTIONINDEX: 2209.611111 +NUM PEAKS: 37 +72.7865025490946 3119452.0 +84.0570125020815 10351640.0 +96.0569661170095 2101245.0 +96.0933491830713 8713172.0 +115.05421543577 2196595.0 +129.056845534746 17608689.0 +130.066123207302 20961857.0 +143.031168061935 1238230.0 +156.02646872089 2359707.0 +170.041790350486 9668481.0 +182.042138540521 1578868.0 +187.081147591519 10230195.0 +190.104681372046 18745425.0 +191.10831419311 24334094.0 +198.071978866131 4511635.0 +199.081355814471 1538475.0 +200.085103935158 378722.0 +200.089020900464 36174698.0 +202.09361267595 12120104.0 +202.104399178954 1496153674.0 +202.123405237656 6884529.0 +203.108034494641 185788584.0 +204.112019482859 10298841.0 +228.031146874981 17202036.0 +291.150224848427 252295104.0 +292.14944436683 42884849.0 +303.171143784156 22701791.0 +315.135057127894 26685169.0 +339.271102342351 5201728.0 +340.274555519105 1187572.0 +357.281508371165 1404552.0 +378.173284553302 10451091.0 +378.191794242698 7062388.0 +386.21095819071 8210209.0 +405.185483504135 9722900.0 +408.094303631496 1224219.0 +415.227090004689 8222201.0 + +NAME: C023 +IONMODE: Negative +SPECTRUMTYPE: Centroid +RETENTIONTIME: 350.31 +RETENTIONINDEX: 2249.5 +NUM PEAKS: 43 +77.7885574396821 1590119.0 +124.075788278623 5681187.0 +125.083506885518 5177663.0 +144.047612810238 5133252.0 +166.073706194287 3707793.0 +181.079090288901 19322318.0 +195.094738008829 17210348.0 +197.110298763064 33071661.0 +198.113793195862 4728406.0 +209.074856013102 30425501.0 +222.081884374246 20934434.0 +222.105547760039 34080322.0 +225.105381556765 43875541.0 +226.10999825976 5271837.0 +236.085093344827 5629641.0 +250.100377911659 17847527.0 +252.027456629912 1280764.0 +268.058077173001 804408.0 +284.089633213583 23032355.0 +294.104467454403 17022037.0 +296.089123702051 15944328.0 +308.089752425178 1381989.0 +311.160339268322 110100448.0 +312.162791273021 14416832.0 +322.104907894833 3119179.0 +324.066773859332 589405.0 +336.155480659395 24224181.0 +337.163122984553 16293373.0 +340.097839296447 2734342.0 +340.149205503343 18352504.0 +341.152768689947 10213101.0 +356.129478542785 45440125.0 +368.092935453573 2180163.0 +371.129225115983 18114648.0 +372.129927984702 7143897.0 +386.103116306562 1141137.0 +426.135464427951 3630137.0 +458.143591165157 3108388.0 +459.144017929584 899107.0 +502.204686596231 8626039.0 +504.203250053874 3671689.0 +604.221538169222 1054387.0 +605.223365106083 750123.0 + +NAME: C017 +IONMODE: Negative +SPECTRUMTYPE: Centroid +RETENTIONTIME: 363.28 +RETENTIONINDEX: 2321.555556 +NUM PEAKS: 52 +71.5249297468395 246824.0 +72.0444156740603 1726774.0 +96.0444072131039 11266100.0 +112.039308708706 6790422.0 +113.047087267754 595753.0 +138.054901673707 1710118.0 +152.034126557822 21633027.0 +156.023701807881 1967786.0 +160.039220578349 32923367.0 +164.034044369769 499581.0 +166.050528490317 6718530.0 +168.059981182251 4640395.0 +178.04953633373 8240390.0 +186.094306390545 25321594.0 +187.097681648484 6160124.0 +199.065318185637 8233103.0 +200.04959610159 6582750.0 +207.047215024998 11624832.0 +209.062482948667 4620342.0 +228.104835108508 12976891.0 +234.058024007269 4152098.0 +235.041774349505 9911154.0 +236.073540813578 3485184.0 +238.053507699979 3142392.0 +242.114336943818 20725836.0 +251.073039314037 4069211.0 +252.068681412175 4503979.0 +262.106485915524 7277480.0 +263.108393668682 3276005.0 +270.073861516055 5128172.0 +283.082109287145 12423548.0 +286.104988585487 39154375.0 +287.107464137544 10058759.0 +294.079077738347 832223.0 +302.111577044952 2758207.0 +324.10782685991 1874408.0 +325.091831782177 2035733.0 +333.122988617868 4182643.0 +339.155423098214 20744911.0 +349.103055195824 238665.0 +366.118429355055 3199120.0 +374.14466736748 4720531.0 +384.128590697433 3181947.0 +397.131397320935 5250056.0 +411.169866084604 1673162.0 +462.216349668248 6932026.0 +474.17880037619 2245645.0 +475.181385923857 2942038.0 +481.194310772398 481103.0 +564.229867412985 1096065.0 +565.232671046918 455344.0 +566.230541338632 549961.0 + +NAME: C035 +IONMODE: Negative +SPECTRUMTYPE: Centroid +RETENTIONTIME: 419.04 +RETENTIONINDEX: 2687.619048 +NUM PEAKS: 36 +95.0603974165688 32407725.0 +96.0682831727683 18886041.0 +109.076038591831 7982766.0 +188.128421865281 16057927.0 +195.094898298977 19148777.0 +199.126238521047 6978513.0 +204.099626323395 456431665.0 +205.098899425485 31710600.0 +207.131269678805 1766648.0 +208.102696883827 8646753.0 +209.110448313553 15791517.0 +219.094951156149 7933252.0 +222.118247897013 9312287.0 +224.121505558916 9523093.0 +227.127097239983 9458739.0 +233.110208428279 8712578.0 +235.126196735619 11049396.0 +243.122924475103 38841337.0 +245.066317789903 31579845.0 +262.137112258936 6121680.0 +271.118026464116 33196335.0 +323.184126924107 11429234.0 +331.157780054126 26531872.0 +361.168017007879 75479202.0 +362.169988150521 20893295.0 +363.164412931753 17536320.0 +404.173578579216 14430179.0 +448.200200932766 16691765.0 +449.202614049514 12609750.0 +526.301181556855 5373746.0 +528.299310062466 5674753.0 +606.30762070488 4480742.0 +607.310524726956 5466162.0 +621.33034309982 10593067.0 +622.333291642746 5309767.0 +623.329947150646 3299604.0 + +NAME: C047 +IONMODE: Negative +SPECTRUMTYPE: Centroid +RETENTIONTIME: 422.18 +RETENTIONINDEX: 2713.859649 +NUM PEAKS: 28 +84.0808191171686 103468958.0 +88.0577475337021 8848518.0 +98.0964571576452 16061374.0 +99.0998078996579 2174349.0 +100.00327941202 7260138.0 +112.112091323483 16111434.0 +118.104687668833 2169177.0 +139.068634728094 7008898.0 +155.107952200175 30701320.0 +155.112350628434 8291470.0 +183.13107483676 16644478.0 +185.146721109425 3122275.0 +197.146708574463 2805993.0 +203.139197668849 3424101.0 +215.140027552841 9165781.0 +229.155358701312 22347634.0 +244.178463814469 1523884.0 +257.186632571696 16541112.0 +258.189911048901 4297129.0 +271.201952016643 4903824.0 +273.217586753219 5116647.0 +301.194683298178 5009860.0 +372.267671753689 7130700.0 +373.175782428382 9590811.0 +374.181671825121 13597700.0 +388.299098027846 1856218.0 +547.389445054236 2088026.0 +548.391059375424 1164631.0 + +NAME: C024 +IONMODE: Negative +SPECTRUMTYPE: Centroid +RETENTIONTIME: 424.04 +RETENTIONINDEX: 2730.175439 +NUM PEAKS: 40 +82.0651263569676 25308880.0 +92.9923118680449 16012167.0 +94.0651723611115 18262450.0 +106.894778739843 8499083.0 +108.892755028855 10025072.0 +108.910464238813 10018665.0 +110.042100519649 5719833.0 +110.908368345928 10546721.0 +113.065488251705 3653171.0 +146.117107655767 32728599.0 +154.068046860701 10256673.0 +167.099734800349 27569474.0 +174.10381124341 10875667.0 +174.112715553449 1374226795.0 +175.112210626881 186301499.0 +176.109484907921 77341701.0 +176.115627055979 11947090.0 +183.14363558598 3122862.0 +198.113272140702 5672910.0 +202.14398863116 5224970.0 +211.162373182354 3984101.0 +226.113237521737 8140673.0 +237.141986562463 8791332.0 +239.157252324119 6947219.0 +256.118482093067 12826496.0 +269.1682924135 14348202.0 +288.144510500905 47092313.0 +289.147739066377 14621715.0 +383.181393903392 36640225.0 +384.184939233516 13794476.0 +415.190604017868 5365814.0 +416.191186535682 4499496.0 +440.221484659875 8682110.0 +444.228496623713 32384256.0 +445.230540241054 13763485.0 +482.218855944403 8976329.0 +530.271895174229 23060424.0 +531.272877641484 12909294.0 +532.269866294195 6721522.0 +545.295284438011 6399860.0 + +NAME: C022 +IONMODE: Negative +SPECTRUMTYPE: Centroid +RETENTIONTIME: 424.58 +RETENTIONINDEX: 2734.912281 +NUM PEAKS: 43 +81.0573376366625 3562488.0 +94.9892845847694 3674630.0 +104.052672604488 21418307.0 +110.096434596163 9969661.0 +114.073428499901 155475232.0 +116.089026787899 1574885266.0 +117.088575456065 70784735.0 +118.085795569372 34843255.0 +129.096900718872 103842083.0 +130.096424956022 3537439.0 +130.104732313687 128212693.0 +131.104195171215 4285997.0 +131.108106912226 5547407.0 +141.096739267978 4815919.0 +142.104767574255 509329028.0 +143.108017488306 39968261.0 +144.120327874097 2393485501.0 +145.12173923044 77539295.0 +146.123009722424 16238684.0 +152.088973772447 5357544.0 +154.104708801686 63215785.0 +156.120247878266 418910163.0 +160.097244503421 583186312.0 +161.096687688088 73127265.0 +162.094031165753 41078258.0 +170.08258812398 13533638.0 +172.0972937679 688687598.0 +172.132676016457 3677741.0 +173.097351471245 93145255.0 +182.13592579777 10898812.0 +186.112685146004 83531516.0 +201.136154093747 101891375.0 +202.135625702837 7645841.0 +203.133082621727 6458697.0 +269.186400344032 4397744.0 +287.179115764836 8122367.0 +299.233271021225 12118602.0 +303.209981393679 17356689.0 +329.225591576827 39029170.0 +330.227101851677 22295674.0 +331.221579609236 22559073.0 +346.258691633891 7261684.0 +347.253540501442 2643142.0 + +NAME: C030 +IONMODE: Negative +SPECTRUMTYPE: Centroid +RETENTIONTIME: 429.44 +RETENTIONINDEX: 2777.54386 +NUM PEAKS: 37 +78.7740531759659 645618.0 +79.5357286288103 801248.0 +81.0335514238126 13297955.0 +115.292633558058 424452.0 +225.016197747059 652487.0 +230.078810032037 4830561.0 +255.086554559247 10405199.0 +315.102721812664 44899033.0 +316.102389737487 8795064.0 +317.081716363089 7692971.0 +317.141985119681 6662863.0 +318.082488852615 717401.0 +319.078790440608 1439712.0 +342.149036618437 10085625.0 +343.15728471608 11595391.0 +345.13655980155 8350972.0 +371.129441802782 9740712.0 +372.129827086617 2220080.0 +385.108311678976 1210089.0 +386.134294504807 3000813.0 +391.117143776424 1641688.0 +422.115869133579 1065019.0 +423.123156299875 1273668.0 +430.15356607848 5088240.0 +445.147122221048 24141183.0 +446.149390657122 10155114.0 +447.142657769277 8046928.0 +448.145703168269 630739.0 +457.148443398341 594920.0 +461.169944823223 2623695.0 +461.178812403343 52320696.0 +462.180517288488 18531358.0 +463.176454840769 7765411.0 +464.17694772706 3514790.0 +533.219885049753 5925076.0 +537.196467484454 1477548.0 +616.232702617502 612011.0 + +NAME: C038 +IONMODE: Negative +SPECTRUMTYPE: Centroid +RETENTIONTIME: 442.98 +RETENTIONINDEX: 2907.222222 +NUM PEAKS: 33 +99.0804884227928 3200739.0 +106.065225480003 8906112.0 +117.07012981231 22591795.0 +118.065215169466 8817869.0 +128.062047037701 6952364.0 +143.088680889014 22230277.0 +148.075647089784 7462412.0 +167.088723643923 7473684.0 +169.104319112695 10907533.0 +170.108122394932 1128824.0 +185.095395837561 3577942.0 +185.132380916644 3362634.0 +193.104078598795 4431494.0 +211.111807798743 8977996.0 +211.148156111988 6752012.0 +212.110165228441 6784988.0 +226.089535059062 15185348.0 +233.102515965042 7940032.0 +255.122979031483 7906659.0 +261.167212087518 1694859.0 +273.167378839384 3167347.0 +292.172909927809 2141806.0 +351.217488143476 2845076.0 +392.214532169021 2391046.0 +393.227141019897 5900852.0 +460.283095533751 1163129.0 +481.262106443751 6423818.0 +482.264034187953 2330060.0 +484.280021734427 3011739.0 +552.348366341111 2284701.0 +566.351974463013 2747288.0 +567.27727231121 4861778.0 +568.279454709462 3420002.0 + +NAME: C026 +IONMODE: Negative +SPECTRUMTYPE: Centroid +RETENTIONTIME: 466.68 +RETENTIONINDEX: 3130.526316 +NUM PEAKS: 38 +136.039304645197 22701241.0 +139.038996520846 745717.0 +159.047273175015 8890554.0 +162.054978603596 570773.0 +167.033840626288 6408534.0 +187.078483525238 4990846.0 +192.066380296325 8265523.0 +196.060509740673 12112124.0 +208.060638207996 5353250.0 +227.073605801185 7713301.0 +234.074893224332 14841417.0 +235.07936789149 937541.0 +259.141764658932 22735857.0 +270.115652387086 17104463.0 +298.110609077946 33064195.0 +299.113567689431 8775380.0 +300.144316983652 34040196.0 +310.11043214709 4131584.0 +324.12633578117 15927030.0 +358.149702869035 13042085.0 +376.161028159043 7153436.0 +414.176139400716 9074555.0 +415.178595464901 6276356.0 +443.184966351151 1475104.0 +478.210856498545 18468268.0 +502.419688454427 603309.0 +504.209456792547 329424.0 +504.22591790075 14337099.0 +505.229611771036 9594940.0 +506.224401680961 4137829.0 +552.266802257116 6209498.0 +578.247193943156 1696639.0 +579.248662341027 926190.0 +594.27700383899 4948544.0 +595.281245956406 5439786.0 +608.312095522762 2270125.0 +627.308707841513 2019744.0 +684.329277730748 2352283.0 + +NAME: C005 +IONMODE: Negative +SPECTRUMTYPE: Centroid +RETENTIONTIME: 470.86 +RETENTIONINDEX: 3167.192982 +NUM PEAKS: 131 +71.0855421479009 5231278.0 +77.0385664511503 17152253.0 +82.0732634362063 9054909.0 +82.3283746811685 1196631.0 +88.3283941477269 1028014.0 +91.0542569755102 85402696.0 +92.057636778598 7355697.0 +92.08419302531 1132732.0 +94.0733070011291 3889576.0 +108.08883876221 4337453.0 +108.09331080561 5382482.0 +110.104557499963 3684338.0 +120.088927025685 5840462.0 +120.093363991862 18136057.0 +121.09700673659 1481503.0 +122.104467455438 6342814.0 +122.109007817844 5501422.0 +129.072703863173 165347599.0 +130.072766970682 8011610.0 +130.076487415793 7214640.0 +132.093332978219 9521817.0 +134.104632630405 4460893.0 +136.120209954776 3822389.0 +136.124634436885 1961464.0 +137.132483969006 11512690.0 +138.135748313291 1167964.0 +146.104336778046 9451302.0 +146.10895874309 9625734.0 +148.124535089325 8543753.0 +149.13252530075 23335319.0 +150.135578678231 3366619.0 +151.147979664568 6653472.0 +157.10102000482 20469233.0 +159.116757656893 51375551.0 +160.124577046282 25802247.0 +161.132408952607 30671465.0 +162.135832350855 5512666.0 +162.140260203304 5791727.0 +163.147965907767 29954453.0 +164.151233259397 5771386.0 +165.163369242261 5318399.0 +169.104410526453 8062623.0 +171.116827012348 18246416.0 +173.132450599756 25484464.0 +174.138185081777 9689089.0 +175.148155219678 15800437.0 +176.15153622842 2909924.0 +177.163609702921 14021529.0 +178.166602029859 2005736.0 +179.178718089774 4578526.0 +185.13242973467 14730920.0 +186.140223452716 2426501.0 +187.147936033357 12024278.0 +188.152967971112 2450425.0 +189.163587703438 14828774.0 +190.166699474079 2753204.0 +191.179353688003 9287015.0 +192.182618296882 1468952.0 +193.195126791908 6291696.0 +199.148125910147 17515810.0 +200.155899410209 5929850.0 +201.163606372509 16373494.0 +202.166963586276 2963997.0 +203.179597701892 25899263.0 +204.18285719336 4724938.0 +205.195196169602 8800208.0 +206.202938133338 4573220.0 +207.209932530154 4634568.0 +213.163606081894 27771946.0 +214.166941808588 7248493.0 +214.172003388011 2560619.0 +215.179278703734 15579899.0 +216.182607084588 2806267.0 +217.19503711512 22623441.0 +218.197999976334 4283364.0 +219.210613084576 17835045.0 +220.213542545681 3107974.0 +221.22585465571 1112010.0 +227.179184150695 10266249.0 +229.195092245233 8479599.0 +230.198520405678 1512297.0 +231.209855103064 6631668.0 +232.213536523501 1154923.0 +233.225592367444 20781341.0 +234.229302168729 3671518.0 +241.195034760735 7453795.0 +245.226162187032 10987311.0 +246.233759914797 3928238.0 +247.241903470725 34088599.0 +248.245559155714 7136408.0 +255.210974513013 52501395.0 +256.213852907184 11854021.0 +259.242308351489 14234632.0 +260.250198864262 3651020.0 +261.258138270148 1401051.0 +269.22650899089 1870329.0 +273.257550597912 10507133.0 +274.265991951803 2894052.0 +275.273489793873 9588486.0 +276.276406531617 1902902.0 +285.257454346804 1168905.0 +287.273437026002 1780360.0 +290.205978284428 3403602.0 +291.214287296408 3280585.0 +299.273490922892 3083859.0 +301.288738927544 12588147.0 +302.291964727734 2839173.0 +313.288908703295 4682652.0 +325.288562601968 3791998.0 +326.296976016767 10070070.0 +328.312060049446 31304469.0 +329.320206601031 103557452.0 +330.323340895114 33413403.0 +331.326525286967 4234508.0 +339.3045672974 13077766.0 +340.312371786765 8034300.0 +341.315200175342 2483611.0 +342.327498389436 2394411.0 +346.263737151805 1026815.0 +354.32383876836 21123999.0 +367.335904659768 5021631.0 +368.34317293615 92837071.0 +369.347017588821 32248471.0 +370.350561179242 4967588.0 +425.359787963844 1281367.0 +429.354633109529 1368500.0 +443.370317749092 18463087.0 +444.37413582235 6464131.0 +458.394395914106 33036024.0 +459.396960465854 12742119.0 +460.400687283673 1861667.0 + +NAME: C034 +IONMODE: Negative +SPECTRUMTYPE: Centroid +RETENTIONTIME: 472.04 +RETENTIONINDEX: 3177.54386 +NUM PEAKS: 36 +79.054276509157 50410573.0 +79.9256271001622 36323371.0 +81.0699028490817 65792852.0 +81.9236143390691 35303738.0 +83.0855197742773 18108705.0 +93.0699125441727 55534987.0 +94.0777641868923 7428152.0 +95.0491703642809 3995554.0 +95.0855228641286 86321279.0 +97.1012304653706 14710484.0 +105.069966409147 82496797.0 +106.073243719929 8197837.0 +106.077731236607 8811881.0 +109.101180470828 48620387.0 +111.116884954921 13068754.0 +115.054173067603 18587691.0 +117.069989480068 42990806.0 +118.077691617587 9087869.0 +119.085572568403 74987843.0 +123.11679448774 26328027.0 +128.061976196738 11577519.0 +131.085646471898 48783281.0 +133.1012370695 52201958.0 +135.116884989063 43702141.0 +143.085500237204 39176611.0 +145.101085467268 86974867.0 +147.116848701127 45103339.0 +154.078965344867 10956674.0 +158.107366995179 10730788.0 +166.072565291926 4763479.0 +181.103947567113 6771507.0 +257.226481917835 3067305.0 +271.24217886118 1666197.0 +327.30434938533 8322688.0 +445.38549209862 886812.0 +456.378147711695 1982267.0 + +NAME: C046 +IONMODE: Negative +SPECTRUMTYPE: Centroid +RETENTIONTIME: 473.25 +RETENTIONINDEX: 3188.157895 +NUM PEAKS: 28 +169.091814824045 15401811.0 +181.055328401712 7488355.0 +181.067404235639 10688882.0 +224.0738886392 10720860.0 +243.122997622351 82545248.0 +250.089657359438 11357700.0 +254.084524085365 19125123.0 +255.087579796205 6979457.0 +270.134154286255 10720655.0 +292.1001454618 9510818.0 +317.141993943707 6884769.0 +323.112474020727 5931066.0 +340.139652175563 6005615.0 +356.134491294237 22977941.0 +382.15043389183 23731272.0 +402.194149068429 11077599.0 +472.200233326038 12359994.0 +473.201914910151 8470607.0 +562.252270006814 19690025.0 +563.252100037042 8694890.0 +609.314457944314 1306961.0 +628.305877521448 1867711.0 +636.271611633537 2746784.0 +637.272297794106 1540253.0 +652.303888309006 6730465.0 +653.306439891693 3895432.0 +654.302726532633 876671.0 +666.319802928903 1899563.0 + +NAME: C036 +IONMODE: Negative +SPECTRUMTYPE: Centroid +RETENTIONTIME: 475.39 +RETENTIONINDEX: 3206.269841 +NUM PEAKS: 35 +107.085516154551 9483947.0 +121.101152855244 10618347.0 +145.085572412304 8259660.0 +179.05223246647 6363569.0 +197.086498039355 17329105.0 +230.078829355435 6684386.0 +251.037265753883 34549444.0 +254.198163028426 7344596.0 +267.210625620691 772644.0 +269.168361439502 5940302.0 +271.118092199178 63188229.0 +281.226188330672 1420828.0 +282.234387687099 1523339.0 +326.965485885604 32638471.0 +329.141579694069 7241551.0 +338.123672322283 2935042.0 +341.017166438337 179645236.0 +343.244425613751 3330598.0 +344.247836580119 12333391.0 +351.304108530897 3416820.0 +352.307926065663 1042419.0 +366.32751353275 1426870.0 +372.284344328841 936678.0 +385.023014471137 16619837.0 +387.002440614842 40889160.0 +387.071811234133 47441240.0 +399.075385167548 11818432.0 +399.32843302461 2121975.0 +401.053626852815 143645547.0 +417.103726002997 29001031.0 +461.090278099879 64865175.0 +491.122509223354 28003209.0 +535.109167132583 30457185.0 +623.183374016273 39315704.0 +639.37155606433 1716606.0 + +NAME: C027 +IONMODE: Negative +SPECTRUMTYPE: Centroid +RETENTIONTIME: 553.98 +RETENTIONINDEX: 3689.428571 +NUM PEAKS: 38 +77.8176745906921 1105498.0 +78.0684636990198 96306.0 +82.0732795848055 9728206.0 +83.0855186685394 3813751.0 +84.0570203051836 24187326.0 +96.0889137639502 13565062.0 +110.104528290505 4331643.0 +125.132499434281 9242936.0 +137.132564763949 12643663.0 +151.148014765965 272037.0 +165.163722354008 6773696.0 +221.225726286574 177335.0 +239.094687744633 26374355.0 +241.091546207015 2365852.0 +252.267876882654 725613.0 +264.267689650579 609854.0 +279.071777922903 14927474.0 +280.263490027391 3433705.0 +281.26667063529 618451.0 +283.245428279181 11477561.0 +295.103228182222 8954116.0 +309.260963609748 3057013.0 +310.263897463589 2019257.0 +311.254766620926 552885.0 +311.276719257874 66644267.0 +311.297431981013 382907.0 +312.280109979739 15093727.0 +313.273076732248 5643033.0 +313.282260329117 7566843.0 +314.276738618869 3451603.0 +338.287235073685 2209958.0 +339.29029588596 4425253.0 +352.302761596925 3169411.0 +380.297965788857 180319.0 +408.329164396672 436036.0 +503.107984232703 8240469.0 +576.519464198185 921322.0 +577.52028426797 362736.0 + +NAME: C120 +IONMODE: Negative +SPECTRUMTYPE: Centroid +RETENTIONTIME: 685.09 +RETENTIONINDEX: 4126.458333 +NUM PEAKS: 11 +75.0229692071453 2301993.0 +93.0698779063908 1663778.0 +103.054293606216 15510427.0 +105.03356058112 2066627.0 +107.049209583129 2707336.0 +117.070003671357 12306337.0 +131.085664276014 3224819.0 +151.057109467382 1307911.0 +152.061836547775 1997804.0 +165.069686482543 3244386.0 +167.085333294048 2425647.0 + +NAME: C028 +IONMODE: Negative +SPECTRUMTYPE: Centroid +RETENTIONTIME: 686.64 +RETENTIONINDEX: 4131.071429 +NUM PEAKS: 37 +77.0385523178361 7668362.0 +78.0464678776025 17319313.0 +79.0542606689319 2904348.0 +88.9510113857997 2439712.0 +89.0385704861689 3355834.0 +92.057660976223 2879321.0 +95.0491811761544 1998774.0 +102.04646725429 3400914.0 +105.069957582721 5675971.0 +115.054182654207 9716653.0 +118.077720405861 5394116.0 +128.061981218478 4093835.0 +137.008549033237 5914490.0 +138.987684351396 2553780.0 +141.069849381195 2749159.0 +153.003209528696 5025385.0 +153.069742444283 2210223.0 +155.085611606336 1761830.0 +161.077981144155 2605379.0 +169.034685505322 4162150.0 +185.092175287606 1912104.0 +192.008016238982 1261671.0 +193.016675702985 7164164.0 +194.99573281518 18486379.0 +196.975032053094 14363577.0 +208.101122598463 2611232.0 +208.105724404211 4517486.0 +209.081187187617 10329646.0 +225.042800158645 335927310.0 +225.075711292344 4851132.0 +227.022154115241 61980398.0 +229.001495256691 15378341.0 +254.999091183823 2546060.0 +283.030754349748 30753432.0 +285.027184878933 4699884.0 +359.167478739011 3613836.0 +429.088685133481 14549168.0 + +NAME: C045 +IONMODE: Negative +SPECTRUMTYPE: Centroid +RETENTIONTIME: 687.16 +RETENTIONINDEX: 4132.619048 +NUM PEAKS: 28 +105.999073433196 1775283.0 +160.953991092503 1226737.0 +177.984755523284 1479527.0 +180.00042964013 1385258.0 +180.943758608915 2947399.0 +180.961381219577 1317069.0 +195.995454001979 3008113.0 +196.992752093539 2120075.0 +197.974508055988 2732236.0 +198.95441899853 1451189.0 +212.970014961884 2160212.0 +213.006147303489 2386663.0 +214.98560992714 3498027.0 +220.957069324217 1204344.0 +222.936453968368 1331807.0 +229.019119616188 6915685.0 +230.00074243328 2982993.0 +236.98832473252 1185682.0 +240.946899738586 2559944.0 +253.982966844011 1811236.0 +269.977845781938 2553313.0 +270.975426915952 1846637.0 +270.993770069105 3843846.0 +297.079403794841 2265634.0 +298.934550867121 1902191.0 +328.980928284848 2078425.0 +330.960641905517 2496978.0 +372.953096157169 1698848.0 + +NAME: C018 +IONMODE: Negative +SPECTRUMTYPE: Centroid +RETENTIONTIME: 687.52 +RETENTIONINDEX: 4133.690476 +NUM PEAKS: 50 +74.7638980336922 1315359.0 +92.0621253034594 11206795.0 +96.0041781292944 2402236.0 +96.9938357952532 2816247.0 +142.949133200664 1632731.0 +146.07253965804 5600562.0 +146.938422598673 3339085.0 +147.080066384351 3363357.0 +156.093186007163 2830628.0 +164.949030139958 6260392.0 +178.964482148007 15193545.0 +193.979588455388 3340202.0 +194.977060323591 1971786.0 +203.000954298774 1743787.0 +209.011554808631 115823584.0 +209.029113642814 19239207.0 +210.01053536351 13525043.0 +210.02856105016 2845220.0 +210.990970491228 26624333.0 +211.00836812627 11453500.0 +211.990172506941 3030372.0 +223.027138632897 5388498.0 +226.041539764125 55568400.0 +227.039590062704 30315831.0 +228.021238834046 8540695.0 +236.952057886642 1637840.0 +238.967668016334 4121826.0 +239.004151623349 3285037.0 +254.962852894029 7306850.0 +265.020169474237 42733124.0 +266.019164029332 8639027.0 +269.014505230573 2878028.0 +281.051364215883 177490258.0 +282.049803555434 38689430.0 +284.029739945336 7339074.0 +285.009414657485 21693770.0 +286.009062250596 5316029.0 +287.006757898035 4613451.0 +312.950339368404 2870255.0 +312.986211377174 2448284.0 +313.019993142226 1479514.0 +326.982724315442 4863722.0 +344.975776862771 10267994.0 +345.976092174038 3016933.0 +346.046486912175 1754291.0 +346.973191534072 1590963.0 +382.97408022551 1514772.0 +386.969422084375 2096957.0 +402.964369782575 1172149.0 +493.152823320977 2513229.0 + +NAME: C012 +IONMODE: Negative +SPECTRUMTYPE: Centroid +RETENTIONTIME: 687.83 +RETENTIONINDEX: 4134.613095 +NUM PEAKS: 57 +78.0419846383593 1742200.0 +79.0497716096318 1893817.0 +85.0284186196566 2191757.0 +121.046741626167 6162741.0 +142.078087888737 3381352.0 +192.997735629267 9539743.0 +195.029110650825 3772846.0 +205.016711322548 5926636.0 +207.066696618797 3714385.0 +209.098935410027 6173585.0 +213.05754958053 13341991.0 +219.06802937228 2601724.0 +253.016653119059 43935840.0 +269.047850642358 4644691.0 +271.027137265637 6759639.0 +281.085992168442 2140320.0 +284.047997947258 8403825.0 +311.073606748707 3371803.0 +313.113777264345 2391990.0 +325.985953604199 8513850.0 +327.03525664153 49155384.0 +328.035343658 13109000.0 +329.014530869431 3595462.0 +331.063707530223 2063612.0 +343.084122931946 3769846.0 +345.046169172075 8812838.0 +353.090427317747 2832675.0 +359.09769204202 9873384.0 +360.028136457829 10686927.0 +360.169639740951 3818378.0 +371.040514349465 1472266.0 +387.002413998209 12940469.0 +387.071825807939 15096984.0 +389.068871345424 1810336.0 +402.055174276849 12479459.0 +404.05195192305 1405422.0 +458.971973456131 1214840.0 +459.041861218696 1286084.0 +460.952039584771 4371596.0 +461.021207128847 2869881.0 +461.090256355859 17842323.0 +461.951796665319 1222018.0 +462.091555156095 6970195.0 +463.088708091285 2556050.0 +475.072310244956 13564752.0 +476.003821454759 1471505.0 +476.143434019655 13026182.0 +477.140480798609 4944561.0 +478.141485242814 1506934.0 +479.101672410454 3603024.0 +490.12632015072 18188437.0 +491.122346777972 10290558.0 +549.162553092955 24746614.0 +563.144239233773 12735845.0 +624.183209223215 7134906.0 +637.164550513183 3866368.0 +698.205944560218 1919968.0 + +NAME: C020 +IONMODE: Negative +SPECTRUMTYPE: Centroid +RETENTIONTIME: 687.99 +RETENTIONINDEX: 4135.089286 +NUM PEAKS: 43 +109.052235628516 1922885.0 +111.044058476785 1730416.0 +133.064909307365 1579533.0 +137.041722086745 2474039.0 +194.053642118165 5252308.0 +212.061782732582 10437319.0 +267.034768010352 4429084.0 +267.068824022318 27744081.0 +268.069192256745 2367920.0 +310.970568727813 3126083.0 +311.004219192148 2666091.0 +325.055731606087 7634729.0 +327.965549188207 5442532.0 +328.962716535303 2722019.0 +339.03821058645 6627839.0 +341.051986399316 1671451.0 +342.996634492902 3939816.0 +345.115297423962 3938049.0 +358.067243216398 3526875.0 +361.025211906011 6516476.0 +388.003000430725 3422825.0 +388.073272089579 4224454.0 +399.005054559559 4141766.0 +401.984326631505 5585170.0 +402.98179623463 3562508.0 +416.036473280551 7221552.0 +417.033665098569 4129234.0 +417.087073648909 1945166.0 +418.994970709551 2648178.0 +430.088321970134 10765018.0 +431.085366629672 6887942.0 +473.09370665615 2502410.0 +475.002854889036 2969642.0 +475.14184210128 30625723.0 +477.070907310139 2271450.0 +489.055479984185 1973511.0 +503.107930410573 2407435.0 +549.092119293556 2513579.0 +552.160354111203 1673065.0 +565.143723544965 3485979.0 +610.132183060405 1997085.0 +625.181479977537 3872339.0 +697.202597429349 2820429.0
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/similarity/rcx_exposome_pesticides_subset.msp Tue Jun 27 14:25:01 2023 +0000 @@ -0,0 +1,151 @@ +NAME: Acephate +SCANNUMBER: 1161 +RETENTIONTIME: 1.232997 +PRECURSORMZ: 184.0194 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C4H10NO3PS +INCHIKEY: YASYVMFAVPKPKE-SECBINFHSA-N +INCHI: +SMILES: COP(=O)(N=C(O)C)SC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 16 +90.09368 1128 +93.11512 1241 +95.10279 1118 +101.31465 1152 +102.90688 1322 +103.98039 1201 +112.01607 12289 +112.99994 38027 +115.00399 1634 +124.98121 922 +128.97701 9208 +132.57193 1350 +135.84808 1428 +142.99275 16419 +147.94205 1750 +173.5094 2353 + +NAME: Carbaryl +SCANNUMBER: 2257 +RETENTIONTIME: 5.259445 +PRECURSORMZ: 202.0863 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H11NO2 +INCHIKEY: CVXBEEMKQHEXEN-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(Oc1cccc2c1cccc2)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 1 +145.06491 1326147 "Theoretical m/z 145.064787, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=2C=CC=CC12, Annotation [C10H8O+H]+, Rule of HR True" + +NAME: Dicrotophos +SCANNUMBER: 1516 +RETENTIONTIME: 2.025499 +PRECURSORMZ: 238.0844 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C8H16NO5P +INCHIKEY: VEENJGZXVHKXNB-UHFFFAOYSA-N +INCHI: +SMILES: COP(=O)(OC(=CC(=O)N(C)C)C)OC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 5 +112.074 102027 +112.07591 9070987 "Theoretical m/z 112.075687, Mass diff 0 (1.99 ppm), SMILES O=C(C=CC)N(C)C, Annotation [C6H11NO-H]+, Rule of HR True" +127.01563 3230337 "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True" +193.02605 7897744 "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=CC=C(OP(=O)(OC)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True" +238.08437 2973124 "Theoretical m/z 238.083891, Mass diff 0 (2.01 ppm), SMILES O=C(C=C(OP(=O)(OC)OC)C)N(C)C, Annotation [C8H16NO5P+H]+, Rule of HR True" + +NAME: Dimethoate +SCANNUMBER: 1865 +RETENTIONTIME: 2.866696 +PRECURSORMZ: 230.0072 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C5H12NO3PS2 +INCHIKEY: MCWXGJITAZMZEV-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(CSP(=S)(OC)OC)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 8 +88.0219 548446 "Theoretical m/z 88.021549, Mass diff 0 (3.99 ppm), SMILES SCC=NC, Annotation [C3H7NS-H]+, Rule of HR True" +124.98233 183861 "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True" +142.99275 722053 "Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS" +156.95422 80792 "Theoretical m/z 156.954136, Mass diff 0 (0.54 ppm), SMILES S=P(S)(OC)OC, Annotation [C2H7O2PS2-H]+, Rule of HR True" +170.97 1426256 "Theoretical m/z 170.969791, Mass diff 0 (1.22 ppm), SMILES S=P(OC)(OC)SC, Annotation [C3H9O2PS2-H]+, Rule of HR True" +197.98123 240915 "Theoretical m/z 197.980686, Mass diff 0.001 (2.75 ppm), SMILES S=P(OC)SCC(O)=NC, Annotation [C4H10NO2PS2-H]+, Rule of HR True" +198.96501 5415933 "Theoretical m/z 198.965248, Mass diff 0 (0 ppm), Formula C4H8O3PS2" +230.00722 497851 "Theoretical m/z 230.006895, Mass diff 0 (1.41 ppm), SMILES S=P(OC)(OC)SCC(O)=NC, Annotation [C5H12NO3PS2+H]+, Rule of HR True" + +NAME: Dimethomorph +SCANNUMBER: 3852 +RETENTIONTIME: 7.060486 +PRECURSORMZ: 388.1316 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C21H22NO4Cl +INCHIKEY: QNBTYORWCCMPQP-UHFFFAOYSA-N +INCHI: +SMILES: COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 22 +114.05532 468862 "Theoretical m/z 114.054958, Mass diff 0 (3.17 ppm), SMILES O=CN1CCOCC1, Annotation [C5H9NO2-H]+, Rule of HR True" +125.01571 886745 "Theoretical m/z 125.015255, Mass diff 0 (3.64 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" +138.99484 4138370 "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO" +155.0705 425164 "Theoretical m/z 155.070819, Mass diff 0 (0 ppm), Formula C8H11O3" +165.05519 15513399 "Theoretical m/z 165.055169, Mass diff -0.001 (0 ppm), Formula C9H9O3" +165.06543 350695 +195.08057 386226 "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O" +215.0262 490061 "Theoretical m/z 215.026368, Mass diff 0 (0 ppm), Formula C13H8ClO" +223.07544 702025 "Theoretical m/z 223.075837, Mass diff 0 (1.78 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(C)CC, Annotation [C12H14ClNO]+, Rule of HR False" +227.02576 230514 "Theoretical m/z 227.026368, Mass diff 0 (0 ppm), Formula C14H8ClO" +229.04225 216308 "Theoretical m/z 229.041467, Mass diff 0.001 (3.42 ppm), SMILES ClC1=CC=C(C=C1)CC2=CC=C(OC)C=C2, Annotation [C14H13ClO-3H]+, Rule of HR True" +235.07555 241142 "Theoretical m/z 235.075842, Mass diff 0 (1.24 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO-2H]+, Rule of HR False" +238.09914 1323577 "Theoretical m/z 238.099317, Mass diff 0 (0.75 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO+H]+, Rule of HR True" +242.04929 2449236 +243.02142 891584 "Theoretical m/z 243.021282, Mass diff -0.001 (0 ppm), Formula C14H8ClO2" +257.03726 578874 "Theoretical m/z 257.036371, Mass diff 0.001 (3.46 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(O)=C2, Annotation [C15H13ClO2-3H]+, Rule of HR True" +258.04443 3232295 +266.0943 358273 "Theoretical m/z 266.093756, Mass diff 0.001 (2.04 ppm), SMILES O=CC=C(C=1C=CC=CC1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H16O3-2H]+, Rule of HR False" +270.04492 608851 +273.06772 3866006 "Theoretical m/z 273.067676, Mass diff 0 (0.16 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(OC)=C2, Annotation [C16H15ClO2-H]+, Rule of HR True" +286.03912 483547 +301.06311 4060551 "Theoretical m/z 301.06261, Mass diff 0 (1.66 ppm), SMILES O=CC=C(C1=CC=C(Cl)C=C1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H15ClO3-H]+, Rule of HR True"
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/similarity/rcx_gc-ei_ms_subset.msp Tue Jun 27 14:25:01 2023 +0000 @@ -0,0 +1,288 @@ +NAME: Phenanthrene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1832.9 +PRECURSORMZ: 178.0775 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H10 +INCHIKEY: YNPNZTXNASCQKK-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 19 +74.01508 137808 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.02295 278714 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +76.03075 608417 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4" +87.02295 304266 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +88.03076 497050 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +89.03857 441168 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +98.01511 150478 +150.04633 868927 +151.05415 546351 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" +152.0619 2275502 +153.06528 276320 +169.06468 272559 +174.04636 365846 +175.05423 272039 "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7" +176.062 3370523 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" +177.06982 1751846 "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9" +178.0775 13724432 "Theoretical m/z 178.077698, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=CC=CC32, Annotation [C14H10]+, Rule of HR False" +179.08078 2250119 +180.08412 138203 + +NAME: Anthracene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1844.4 +PRECURSORMZ: 178.07754 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H10 +INCHIKEY: MWPLVEDNUUSJAV-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC2=CC3=C(C=CC=C3)C=C2C=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 21 +74.0151 117371 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.02296 245305 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +76.03077 632686 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4" +87.02297 236214 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +88.03078 347832 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +89.0386 507288 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05425 130861 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +126.04636 128356 +149.04478 126331 +150.04637 641829 +151.05415 403195 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" +152.06195 1369833 +153.06534 175290 +169.06471 228827 +174.04639 255716 +175.05423 198784 "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7" +176.06204 2563053 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" +177.06984 1182037 "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9" +178.07754 11002398 "Theoretical m/z 178.077698, Mass diff 0 (0.89 ppm), SMILES C=1C=CC=2C=C3C=CC=CC3=CC2C1, Annotation [C14H10]+, Rule of HR False" +179.08081 1778803 +180.08418 132922 + +NAME: Fluoranthene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2102.7 +PRECURSORMZ: 202.07756 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H10 +INCHIKEY: GVEPBJHOBDJJJI-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 17 +75.02299 112456 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +87.02298 183640 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +88.03079 367434 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +99.02296 124952 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +100.03078 376079 +101.03863 381288 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" +150.04642 86059 +174.04634 246963 +176.06194 141676 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" +198.0464 244370 +199.05429 285767 "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7" +200.06207 1958890 +201.06982 1103710 "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9" +202.07756 8104188 "Theoretical m/z 202.077698, Mass diff 0 (0.69 ppm), SMILES C1=CC=C2C(=C1)C3=CC=CC4=CC=CC2=C43, Annotation [C16H10]+, Rule of HR False" +203.08084 1377015 +204.08421 98067 +219.08043 186623 + +NAME: Pyrene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2154.5 +PRECURSORMZ: 202.07759 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H10 +INCHIKEY: BBEAQIROQSPTKN-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 16 +87.02299 147113 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +88.0308 305149 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +99.02298 137042 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +100.0308 508914 +101.03864 472094 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" +101.54032 82430 +150.04637 80741 +174.04631 212706 +198.04643 262925 +199.05429 295144 "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7" +200.06209 1960712 +201.06982 1270466 "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9" +202.07759 7974712 "Theoretical m/z 202.077698, Mass diff 0 (0.54 ppm), SMILES C=1C=C2C=CC3=CC=CC=4C=CC(C1)=C2C34, Annotation [C16H10]+, Rule of HR False" +203.08086 1335645 +204.0843 121774 +219.08044 182944 + +NAME: para-Terphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2207.5 +PRECURSORMZ: 230.10886 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H14 +INCHIKEY: XJKSTNDFUHDPQJ-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 25 +88.03077 233962 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +101.03861 353544 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" +113.03854 437845 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" +115.05423 690291 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +128.062 293046 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +151.05412 266397 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" +152.06195 961184 +153.06976 409346 "Theoretical m/z 153.069873, Mass diff 0 (0.74 ppm), SMILES *C=1C=CC(=CC1)C=2C=CC=CC2, Annotation [C12H10-H]+, Rule of HR True" +176.06192 232793 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" +189.06972 408734 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9" +200.0619 342984 +201.06986 238974 "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9" +202.07758 1292332 +203.08093 374439 +213.06973 256631 "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9" +215.08548 1220866 "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11" +216.08881 217320 +224.062 181393 +226.07771 1503774 +227.08588 1198323 "Theoretical m/z 227.086075, Mass diff 0 (0 ppm), Formula C18H11" +228.09344 2885510 +229.10123 1791323 +230.10886 17890056 "Theoretical m/z 230.108994, Mass diff 0 (0.58 ppm), SMILES C=1C=CC(=CC1)C=2C=CC(=CC2)C=3C=CC=CC3, Annotation [C18H14]+, Rule of HR False" +231.11214 3536976 +232.11542 320231 + +NAME: Benzo[b]naphtho[2,1-d]thiophene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2419.3 +PRECURSORMZ: 234.04965 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H10S +INCHIKEY: YEUHHUCOSQOCIX-UHFFFAOYSA-N +INCHI: +SMILES: S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 23 +91.05425 49130 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +93.52686 61653 +94.53469 76638 +104.01679 126871 +116.01675 112547 +117.02459 99108 +162.04623 54491 +163.05408 136418 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" +164.06198 56321 +187.05406 273349 "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7" +188.06189 200750 +189.06969 453336 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9" +190.07306 77884 +200.06189 135620 +201.06973 74692 "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9" +202.07758 425058 +203.08086 72058 +226.07762 63460 +232.03409 769638 +233.04245 382457 "Theoretical m/z 233.042496, Mass diff -0.001 (0 ppm), Formula C16H9S" +234.04965 4404102 "Theoretical m/z 234.049775, Mass diff 0 (0.53 ppm), SMILES S1C=2C=CC=CC2C=3C=CC=4C=CC=CC4C13, Annotation [C16H10S]+, Rule of HR False" +235.05304 725574 +236.04547 251450 + +NAME: 2,3-Benzofluorene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2257.5 +PRECURSORMZ: 216.09326 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H12 +INCHIKEY: HAPOJKSPCGLOOD-UHFFFAOYSA-N +INCHI: +SMILES: C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 21 +93.52689 122035 +94.53471 241743 +95.03638 42130 +105.52688 47526 +106.53471 171653 +107.03639 60004 +107.5425 180288 +108.03385 97471 +163.05414 68194 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" +187.05412 167183 "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7" +188.06201 86262 +189.06975 239421 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9" +190.07321 37778 +211.05426 117044 "Theoretical m/z 211.054775, Mass diff 0 (0 ppm), Formula C17H7" +212.06215 60813 +213.0699 808499 "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9" +214.07317 202222 +215.0855 3634570 "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11" +216.09326 2535030 "Theoretical m/z 216.093354, Mass diff 0 (0.44 ppm), SMILES C=1C=CC=2C=C3C(=CC2C1)C=4C=CC=CC4C3, Annotation [C17H12]+, Rule of HR False" +217.09671 444170 +218.09999 37976
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/similarity/recetox_gc-ei_ms_20201028.msp Tue Jun 27 14:25:01 2023 +0000 @@ -0,0 +1,10214 @@ +NAME: Perylene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2886.9 +PRECURSORMZ: 252.09323 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C20H12 +INCHIKEY: CSHWQDPOILHKBI-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 19 +112.03071 49892 +113.03854 87510 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" +124.03076 100146 +124.53242 24923 +125.03855 179254 "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5" +125.54019 49039 +126.04636 131679 +126.54804 36313 +222.04645 28905 +224.06192 55632 +226.04175 37413 +246.04646 23286 +248.06204 140007 +249.07072 62236 "Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9" +250.07765 641789 +251.07967 137600 +252.09323 1955166 "Theoretical m/z 252.093354, Mass diff 0 (0.49 ppm), SMILES C1=CC=2C=CC=C3C4=CC=CC5=CC=CC(C(=C1)C23)=C54, Annotation [C20H12]+, Rule of HR False" +253.09656 402252 +254.09985 39987 + +NAME: Phenanthrene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1832.9 +PRECURSORMZ: 178.0775 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H10 +INCHIKEY: YNPNZTXNASCQKK-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 19 +74.01508 137808 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.02295 278714 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +76.03075 608417 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4" +87.02295 304266 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +88.03076 497050 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +89.03857 441168 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +98.01511 150478 +150.04633 868927 +151.05415 546351 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" +152.0619 2275502 +153.06528 276320 +169.06468 272559 +174.04636 365846 +175.05423 272039 "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7" +176.062 3370523 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" +177.06982 1751846 "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9" +178.0775 13724432 "Theoretical m/z 178.077698, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=CC=CC32, Annotation [C14H10]+, Rule of HR False" +179.08078 2250119 +180.08412 138203 + +NAME: Anthracene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1844.4 +PRECURSORMZ: 178.07754 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H10 +INCHIKEY: MWPLVEDNUUSJAV-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC2=CC3=C(C=CC=C3)C=C2C=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 21 +74.0151 117371 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.02296 245305 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +76.03077 632686 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4" +87.02297 236214 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +88.03078 347832 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +89.0386 507288 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05425 130861 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +126.04636 128356 +149.04478 126331 +150.04637 641829 +151.05415 403195 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" +152.06195 1369833 +153.06534 175290 +169.06471 228827 +174.04639 255716 +175.05423 198784 "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7" +176.06204 2563053 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" +177.06984 1182037 "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9" +178.07754 11002398 "Theoretical m/z 178.077698, Mass diff 0 (0.89 ppm), SMILES C=1C=CC=2C=C3C=CC=CC3=CC2C1, Annotation [C14H10]+, Rule of HR False" +179.08081 1778803 +180.08418 132922 + +NAME: Acenaphthene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1528.3 +PRECURSORMZ: 154.07741 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H10 +INCHIKEY: CWRYPZZKDGJXCA-UHFFFAOYSA-N +INCHI: +SMILES: C1CC2=C3C1=CC=CC3=CC=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 18 +74.01509 295758 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.02295 509657 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +76.03075 1635356 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4" +76.53242 205544 +86.01508 191522 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +87.02293 327509 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +98.01508 227977 +126.04635 562426 +150.04636 1619866 +151.05418 1937000 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" +152.06194 9114349 +153.06969 18918992 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.07741 12248891 "Theoretical m/z 154.077698, Mass diff 0 (1.87 ppm), SMILES C=1C=C2C=CC=C3C2=C(C1)CC3, Annotation [C12H10]+, Rule of HR False" +155.0808 1483779 +165.06972 206834 +167.08536 417705 +169.06462 800183 +179.0602 516826 + +NAME: Fluoranthene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2102.7 +PRECURSORMZ: 202.07756 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H10 +INCHIKEY: GVEPBJHOBDJJJI-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 17 +75.02299 112456 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +87.02298 183640 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +88.03079 367434 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +99.02296 124952 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +100.03078 376079 +101.03863 381288 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" +150.04642 86059 +174.04634 246963 +176.06194 141676 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" +198.0464 244370 +199.05429 285767 "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7" +200.06207 1958890 +201.06982 1103710 "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9" +202.07756 8104188 "Theoretical m/z 202.077698, Mass diff 0 (0.69 ppm), SMILES C1=CC=C2C(=C1)C3=CC=CC4=CC=CC2=C43, Annotation [C16H10]+, Rule of HR False" +203.08084 1377015 +204.08421 98067 +219.08043 186623 + +NAME: Pyrene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2154.5 +PRECURSORMZ: 202.07759 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H10 +INCHIKEY: BBEAQIROQSPTKN-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 16 +87.02299 147113 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +88.0308 305149 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +99.02298 137042 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +100.0308 508914 +101.03864 472094 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" +101.54032 82430 +150.04637 80741 +174.04631 212706 +198.04643 262925 +199.05429 295144 "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7" +200.06209 1960712 +201.06982 1270466 "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9" +202.07759 7974712 "Theoretical m/z 202.077698, Mass diff 0 (0.54 ppm), SMILES C=1C=C2C=CC3=CC=CC=4C=CC(C1)=C2C34, Annotation [C16H10]+, Rule of HR False" +203.08086 1335645 +204.0843 121774 +219.08044 182944 + +NAME: para-Terphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2207.5 +PRECURSORMZ: 230.10886 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H14 +INCHIKEY: XJKSTNDFUHDPQJ-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 25 +88.03077 233962 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +101.03861 353544 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" +113.03854 437845 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" +115.05423 690291 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +128.062 293046 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +151.05412 266397 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" +152.06195 961184 +153.06976 409346 "Theoretical m/z 153.069873, Mass diff 0 (0.74 ppm), SMILES *C=1C=CC(=CC1)C=2C=CC=CC2, Annotation [C12H10-H]+, Rule of HR True" +176.06192 232793 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" +189.06972 408734 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9" +200.0619 342984 +201.06986 238974 "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9" +202.07758 1292332 +203.08093 374439 +213.06973 256631 "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9" +215.08548 1220866 "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11" +216.08881 217320 +224.062 181393 +226.07771 1503774 +227.08588 1198323 "Theoretical m/z 227.086075, Mass diff 0 (0 ppm), Formula C18H11" +228.09344 2885510 +229.10123 1791323 +230.10886 17890056 "Theoretical m/z 230.108994, Mass diff 0 (0.58 ppm), SMILES C=1C=CC(=CC1)C=2C=CC(=CC2)C=3C=CC=CC3, Annotation [C18H14]+, Rule of HR False" +231.11214 3536976 +232.11542 320231 + +NAME: Benzo[b]naphtho[2,1-d]thiophene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2419.3 +PRECURSORMZ: 234.04965 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H10S +INCHIKEY: YEUHHUCOSQOCIX-UHFFFAOYSA-N +INCHI: +SMILES: S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 23 +91.05425 49130 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +93.52686 61653 +94.53469 76638 +104.01679 126871 +116.01675 112547 +117.02459 99108 +162.04623 54491 +163.05408 136418 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" +164.06198 56321 +187.05406 273349 "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7" +188.06189 200750 +189.06969 453336 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9" +190.07306 77884 +200.06189 135620 +201.06973 74692 "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9" +202.07758 425058 +203.08086 72058 +226.07762 63460 +232.03409 769638 +233.04245 382457 "Theoretical m/z 233.042496, Mass diff -0.001 (0 ppm), Formula C16H9S" +234.04965 4404102 "Theoretical m/z 234.049775, Mass diff 0 (0.53 ppm), SMILES S1C=2C=CC=CC2C=3C=CC=4C=CC=CC4C13, Annotation [C16H10S]+, Rule of HR False" +235.05304 725574 +236.04547 251450 + +NAME: 2,3-Benzofluorene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2257.5 +PRECURSORMZ: 216.09326 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H12 +INCHIKEY: HAPOJKSPCGLOOD-UHFFFAOYSA-N +INCHI: +SMILES: C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 21 +93.52689 122035 +94.53471 241743 +95.03638 42130 +105.52688 47526 +106.53471 171653 +107.03639 60004 +107.5425 180288 +108.03385 97471 +163.05414 68194 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" +187.05412 167183 "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7" +188.06201 86262 +189.06975 239421 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9" +190.07321 37778 +211.05426 117044 "Theoretical m/z 211.054775, Mass diff 0 (0 ppm), Formula C17H7" +212.06215 60813 +213.0699 808499 "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9" +214.07317 202222 +215.0855 3634570 "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11" +216.09326 2535030 "Theoretical m/z 216.093354, Mass diff 0 (0.44 ppm), SMILES C=1C=CC=2C=C3C(=CC2C1)C=4C=CC=CC4C3, Annotation [C17H12]+, Rule of HR False" +217.09671 444170 +218.09999 37976 + +NAME: Benzofluoranthene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2770 +PRECURSORMZ: 252.09328 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C20H12 +INCHIKEY: FTOVXSOBNPWTSH-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 16 +112.03078 92832 +113.03859 111932 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" +124.03081 93226 +126.04643 123459 +126.5481 43989 +222.04648 29360 +223.05458 29402 "Theoretical m/z 223.054775, Mass diff 0 (0 ppm), Formula C18H7" +224.06206 107836 +225.04291 45245 +225.07063 30771 "Theoretical m/z 225.070425, Mass diff -0.001 (0 ppm), Formula C18H9" +226.07773 74947 +249.07106 46911 "Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9" +250.07774 435201 +252.09328 2652227 "Theoretical m/z 252.093354, Mass diff 0 (0.29 ppm), SMILES C=1C=CC2=C(C1)C=C3C4=CC=CC=C4C5=CC=CC2=C53, Annotation [C20H12]+, Rule of HR False" +253.0966 577732 +254.09994 44174 + +NAME: Benzo(k)fluoranthene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2777.2 +PRECURSORMZ: 252.09329 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C20H12 +INCHIKEY: HAXBIWFMXWRORI-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC2=CC3=C(C=C2C=C1)C1=C2C3=CC=CC2=CC=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 18 +112.03078 43044 +113.03858 75085 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" +124.03078 45022 +125.03863 78398 "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5" +126.04642 94362 +126.5481 27102 +222.04645 16068 +224.06206 60746 +225.04289 19883 +225.0706 22970 "Theoretical m/z 225.070425, Mass diff -0.001 (0 ppm), Formula C18H9" +226.07776 28424 +248.06213 85720 +249.07095 36042 "Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9" +250.07776 357881 +251.08008 71136 +252.09329 1507960 "Theoretical m/z 252.093354, Mass diff 0 (0.25 ppm), SMILES C=1C=CC=2C=C3C4=CC=CC5=CC=CC(C3=CC2C1)=C54, Annotation [C20H12]+, Rule of HR False" +253.09663 333537 +254.09987 34334 + +NAME: Indeno[1,2,3-cd]pyrene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 3177 +PRECURSORMZ: 276.09332 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H12 +INCHIKEY: SXQBHARYMNFBPS-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC2=C(C=C1)C1=C3C2=CC2=C4C(C=CC(C=C1)=C34)=CC=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 22 +95.08554 20412 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +124.03075 22679 +125.03858 16093 "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5" +136.03075 39462 +136.53239 12619 +137.03859 85814 "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5" +137.54018 11865 +138.04637 50505 +138.54802 24913 +225.04285 90200 +227.02208 36290 +239.09486 10575 +248.06212 22915 +265.01981 10364 +266.99915 13104 +272.06207 55232 +273.07108 19727 "Theoretical m/z 273.070425, Mass diff -0.001 (0 ppm), Formula C22H9" +274.07782 190377 +275.08582 65296 +276.09332 1030151 "Theoretical m/z 276.093354, Mass diff 0 (0.12 ppm), SMILES C1=CC=C2C(=C1)C3=CC=C4C=CC5=CC=CC=6C=C2C3=C4C56, Annotation [C22H12]+, Rule of HR False" +277.09662 241507 +300.06079 11698 + +NAME: Dibenzanthracene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 3190.5 +PRECURSORMZ: 278.10898 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H14 +INCHIKEY: LHRCREOYAASXPZ-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC2=CC=C3C=C4C(C=CC5=CC=CC=C45)=CC3=C2C=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 22 +112.03078 35542 +113.03861 57361 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" +124.03078 50346 +125.0386 90574 "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5" +126.04641 48964 +137.03862 111686 "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5" +137.54018 35297 +138.04643 203273 +138.54787 45930 +139.05423 182813 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +139.55591 42422 +209.01161 45566 +248.06212 52585 +250.07777 82835 +252.09337 49835 +274.07788 170654 +275.08099 59949 +276.09341 448922 +277.0958 79173 +278.10898 3045891 "Theoretical m/z 278.10901, Mass diff 0 (0.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=C4C(C=CC=5C=CC=CC54)=CC32, Annotation [C22H14]+, Rule of HR False" +279.11237 717099 +280.11584 67309 + +NAME: Dicofol +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2379.7 +PRECURSORMZ: 360.62118 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H9Cl5O +INCHIKEY: UOAMTSKGCBMZTC-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)(C(Cl)(Cl)Cl)O)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 68 +70.07758 1205 +73.04679 1618 +74.01508 6661 "Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False" +75.02293 13629 "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True" +78.0464 5633 "Theoretical m/z 78.046403, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False" +79.05421 6749 "Theoretical m/z 79.054228, Mass diff 0 (0.22 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True" +79.92561 4789 +81.52682 3711 +81.92353 1082 +82.53467 1126 +88.03069 1627 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +93.9413 1127 +95.0491 2073 "Theoretical m/z 95.049141, Mass diff 0 (-0.43 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +95.08553 2939 +98.01522 1558 +103.0542 2460 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +104.06203 1110 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" +106.07768 1781 +107.04919 1401 "Theoretical m/z 107.049141, Mass diff 0 (0.46 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +112.00734 1397 +116.06201 2173 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" +118.99774 1106 +119.08553 1127 +120.97711 1315 +121.06471 2671 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +123.11658 1300 +126.04638 2864 +129.01012 5372 "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO" +133.01318 2948 +135.0625 2520 +135.1167 2172 +138.99445 45070 "Theoretical m/z 138.994516, Mass diff 0 (0.47 ppm), SMILES *C(*)(O)C1=CC=C(Cl)C=C1, Annotation [C7H7ClO-3H]+, Rule of HR True" +139.00565 8682 "Theoretical m/z 139.008131, Mass diff 0.002 (0 ppm), Formula C5H9Cl2" +140.9915 26059 +142.00615 1749 +147.08018 2601 +150.04419 2930 +153.00326 1740 +155.08543 1849 +159.11668 1461 +163.05411 13876 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" +164.06198 9135 +168.08856 1454 +169.03448 2253 +171.95169 1244 +175.14772 1364 +176.06165 9902 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" +196.97522 1360 +199.03062 14723 "Theoretical m/z 199.030908, Mass diff 0 (1.45 ppm), SMILES *C1=CC=C(C=C1)C(*)(*)C2=CC=C(Cl)C=C2, Annotation [C13H11Cl-3H]+, Rule of HR True" +221.08421 2564 +223.06361 1133 +225.04277 7546 +228.02126 3568 +229.00108 2533 +230.99824 1117 +251.00234 104885 "Theoretical m/z 251.002491, Mass diff 0 (0.6 ppm), SMILES *C(O)(C1=CC=C(Cl)C=C1)C2=CC=C(Cl)C=C2, Annotation [C13H10Cl2O-H]+, Rule of HR True" +251.85996 1664 +252.99939 65587 +254.00272 10181 +265.0195 1496 +266.99884 2730 +281.05069 2669 +299.06149 3239 +324.98612 1665 +359.02802 1144 +360.0278 1064 +387.00278 1743 +401.05405 1386 + +NAME: Benzophenone +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1659.6 +PRECURSORMZ: 182.07237 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H10O +INCHIKEY: RWCCWEUUXYIKHB-UHFFFAOYSA-N +INCHI: +SMILES: O=C(C1=CC=CC=C1)C1=CC=CC=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 26 +71.08551 165195 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" +74.01508 132161 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.02605 76412 +76.03075 189457 "Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False" +77.03854 2828210 "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +78.04192 184114 +95.04913 741441 "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +96.05244 51218 +105.03347 4731062 "Theoretical m/z 105.033489, Mass diff 0 (0.18 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True" +106.0368 312683 +107.08548 75829 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" +126.04633 59227 +143.08542 59751 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" +151.02399 81842 +152.0619 408670 +153.06973 269014 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.07753 163239 +165.06975 87444 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +169.06461 89550 "Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O" +171.11665 96789 +181.06461 2793537 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" +182.07237 3111469 "Theoretical m/z 182.072617, Mass diff 0 (1.36 ppm), SMILES O=C(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C13H10O]+, Rule of HR False" +183.07573 414740 +223.06351 69496 +227.02197 62326 +299.06146 94478 + +NAME: 4-Methylbenzophenone +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1786.6 +PRECURSORMZ: 196.08788 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H12O +INCHIKEY: WXPWZZHELZEVPO-UHFFFAOYSA-N +INCHI: +SMILES: CC1=CC=C(C=C1)C(=O)C1=CC=CC=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 25 +77.03848 637746 "Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +78.04632 54478 "Theoretical m/z 78.046403, Mass diff 0 (1.06 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" +89.03848 232060 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +90.04635 66496 "Theoretical m/z 90.046401, Mass diff 0 (0.56 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False" +91.05412 1468510 "Theoretical m/z 91.054226, Mass diff 0 (1.16 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" +92.05748 110229 +95.04905 221257 "Theoretical m/z 95.049141, Mass diff 0 (-0.96 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +96.03372 103955 +105.03339 718545 "Theoretical m/z 105.033489, Mass diff 0 (0.94 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True" +106.03673 59021 +109.06468 343607 "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O" +115.05405 64684 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +119.04899 4571288 "Theoretical m/z 119.049144, Mass diff 0 (1.3 ppm), SMILES *C(=O)C1=CC=C(C=C1)C, Annotation [C8H8O-H]+, Rule of HR True" +120.05232 387036 +152.06174 206442 +153.06952 120073 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +164.06168 48032 +165.0696 296941 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +166.07284 70774 +167.08519 101912 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11" +181.06439 2728311 "Theoretical m/z 181.064792, Mass diff 0 (2.22 ppm), SMILES *C1=CC=C(C=C1)C(=O)C=2C=CC=CC2, Annotation [C13H10O-H]+, Rule of HR True" +182.06775 379502 +195.08009 108307 "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O" +196.08788 789222 "Theoretical m/z 196.088273, Mass diff 0 (2 ppm), SMILES O=C(C=1C=CC=CC1)C2=CC=C(C=C2)C, Annotation [C14H12O]+, Rule of HR False" +197.09122 114580 + +NAME: 2,4,6-Tribromophenol +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1677.9 +PRECURSORMZ: 327.77258 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C6H3Br3O +INCHIKEY: BSWWXRFVMJHFBN-UHFFFAOYSA-N +INCHI: +SMILES: OC1=C(Br)C=C(Br)C=C1Br +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 85 +72.08886 13064 +74.01511 9621 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +77.03856 32167 +78.91777 16718 "Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br" +79.05422 58824 +80.91577 27550 +81.06988 13820 +82.07769 37606 +83.08549 15743 +86.10449 13020 +90.01006 34871 +91.05424 86976 +92.06204 56863 +93.0699 267355 +94.04133 31807 +95.08553 36179 +96.09334 15184 +97.10117 15355 +107.0855 90059 +108.09332 12041 +109.10118 20245 +110.10893 12902 +111.11681 14800 +115.92555 13025 +116.04942 16767 +116.93339 18978 "Theoretical m/z 116.933987, Mass diff 0 (0 ppm), Formula C3H2Br" +117.06982 16711 +117.92346 10616 +118.06501 26323 +118.9314 17413 +119.08547 15368 +121.1011 12148 +122.10892 58838 +125.13243 20715 +128.06198 9673 +130.06497 10507 +132.09325 8587 +138.91742 11632 "Theoretical m/z 138.918337, Mass diff 0 (0 ppm), Formula C5Br" +139.92552 14985 +140.93335 235620 "Theoretical m/z 140.933987, Mass diff 0 (0 ppm), Formula C5H2Br" +141.93677 35524 +142.93132 228564 +143.08545 6890 +143.93459 18952 +144.09325 7202 +149.04477 10957 +154.07745 7390 +157.93604 20018 +158.9437 14518 "Theoretical m/z 158.944552, Mass diff 0 (0 ppm), Formula C5H4BrO" +159.93404 21665 +160.9418 15633 +169.10104 19041 +169.93597 46905 +171.93398 52591 +184.12454 11352 +185.13236 11329 +194.84375 9627 "Theoretical m/z 194.844499, Mass diff 0 (0 ppm), Formula C3HBr2" +196.84166 17378 +198.83971 9209 "Theoretical m/z 198.839414, Mass diff -0.001 (0 ppm), Formula C2HBr2O" +209.01148 10219 +209.13217 7603 +219.85167 29381 +220.85945 73926 "Theoretical m/z 220.860149, Mass diff 0 (0 ppm), Formula C5H3Br2" +221.84961 51818 +222.85744 116586 +223.84756 31566 +224.85535 58582 "Theoretical m/z 224.855064, Mass diff -0.001 (0 ppm), Formula C4H3Br2O" +225.04277 9999 +247.84653 53226 +248.85477 21335 +249.84448 114206 +250.85266 42020 +251.84236 70157 +252.8506 23418 +253.8578 6994 +300.768 16119 +302.76596 16880 "Theoretical m/z 302.765576, Mass diff -0.001 (0 ppm), Formula C4H2Br3O" +327.77258 219979 "Theoretical m/z 327.772858, Mass diff 0 (0.85 ppm), SMILES BrC=1C=C(Br)C(O)=C(Br)C1, Annotation [C6H3Br3O]+, Rule of HR False" +328.77554 19358 +329.77054 674159 +330.77386 48668 +331.76843 631579 +332.77176 44568 +333.76639 208218 +334.76987 12847 + +NAME: 2,6-Dichloro-4-nitroaniline +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1755.7 +PRECURSORMZ: 205.96413 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C6H4Cl2N2O2 +INCHIKEY: BIXZHMJUSMUDOQ-UHFFFAOYSA-N +INCHI: +SMILES: NC1=C(Cl)C=C(C=C1Cl)[N+]([O-])=O +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 94 +70.07762 1519 +72.08874 7534 +72.98383 10397 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" +78.91771 2501 +80.06195 1467 +81.0698 14405 +82.07758 1590 +82.53455 1148 +86.10443 6354 +87.04401 3042 +89.03846 5235 +90.03374 9092 "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N" +93.94112 2747 +94.04125 5645 +96.09324 9043 +96.98386 33627 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" +98.98094 5844 +99.08028 1767 +99.11669 5294 +100.12 1097 +106.07764 3461 +108.09319 1158 +110.10886 6545 +111.99465 2650 "Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN" +113.13227 9708 +118.07741 2303 +121.10098 1387 +122.1088 1776 +123.11662 1916 +123.9947 58628 "Theoretical m/z 123.994851, Mass diff 0 (1.22 ppm), SMILES *C=1C=C(*)C(N)=C(Cl)C1, Annotation [C6H6ClN-3H]+, Rule of HR True" +125.00256 5343 +125.99171 21401 +127.05412 1267 +127.148 6527 +132.96051 14383 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" +134.95746 10229 +138.14004 1057 +139.05399 1565 +139.14784 2972 +139.98952 1611 "Theoretical m/z 139.989768, Mass diff 0 (1.77 ppm), SMILES *C=1C=C(C=C(Cl)C1*)[N+](*)=O, Annotation [C6H5ClNO-2H]+, Rule of HR False" +142.0052 3255 "Theoretical m/z 142.005418, Mass diff 0 (1.53 ppm), SMILES *C=1C=C(C=C(Cl)C1*)[N+](*)=O, Annotation [C6H5ClNO]+, Rule of HR False" +147.11653 3342 +147.97133 20218 "Theoretical m/z 147.972079, Mass diff 0 (0 ppm), Formula C5H4Cl2N" +149.13222 2859 +149.96834 14443 +150.14003 1526 +151.96526 1042 +153.02039 2533 +153.16336 993 +156.09297 5180 +159.11659 3017 +159.97116 21720 "Theoretical m/z 159.971531, Mass diff 0 (2.32 ppm), SMILES *C=1C=C(Cl)C(N)=C(Cl)C1, Annotation [C6H5Cl2N-H]+, Rule of HR True" +160.12431 1207 +161.96817 11623 +163.14796 922 +169.10082 17437 +170.10443 1813 +174.12767 1171 +175.9661 91344 "Theoretical m/z 175.966447, Mass diff 0 (1.97 ppm), SMILES *C1=C(Cl)C=C(C=C1Cl)[N+](*)=O, Annotation [C6H4Cl2NO]+, Rule of HR False" +176.96936 2540 +177.96314 50607 +179.17888 1005 +179.96002 5775 +184.08792 4477 +185.13203 3893 +189.16328 1707 +189.96899 5264 +191.08481 2848 +192.00021 1659 +195.11664 1056 +197.04445 1488 +198.13983 4526 +205.96413 50645 "Theoretical m/z 205.964432, Mass diff 0 (1.47 ppm), SMILES O=[N+]([O-])C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C6H4Cl2N2O2]+, Rule of HR False" +206.96736 940 +207.96118 32753 +208.0316 2379 +209.13228 1133 +209.95816 1972 +210.01059 3054 +211.06015 4292 +217.19478 1854 +229.19513 1241 +231.21069 1170 +232.21797 4434 +266.99866 4275 +285.00928 5158 +325.98483 988 +329.01407 1954 +330.95914 1905 +416.10773 1365 +418.99442 2957 +429.0878 2453 +475.07263 1159 +535.10876 952 + + +NAME: 1-Methylphenanthrene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1967.3 +PRECURSORMZ: 192.09314 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H12 +INCHIKEY: DOWJXOHBNXRUOD-UHFFFAOYSA-N +INCHI: +SMILES: CC1=C2C=CC3=CC=CC=C3C2=CC=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 27 +81.52688 156138 +82.53469 149017 +87.02295 80414 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +93.52692 194930 +94.53471 563090 +95.03639 154028 +96.03387 133162 +108.03385 81225 +115.05428 76529 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +139.0542 113921 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +150.04642 119362 +151.05411 64375 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" +152.062 120785 +162.04634 80253 +163.05417 339482 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" +164.06197 278118 +165.06982 1216416 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +166.07321 178307 +176.06192 211960 "Theoretical m/z 176.062048, Mass diff 0 (0.73 ppm), SMILES *C1=CC=CC2=C1C=CC=3C=CC=CC32, Annotation [C14H10-2H]+, Rule of HR False" +187.05421 331565 "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7" +188.06201 276368 +189.06987 2666388 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9" +190.07762 1522730 +191.0854 5124996 "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11" +192.09314 6308095 "Theoretical m/z 192.093354, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC3=C2C=CC=C3C, Annotation [C15H12]+, Rule of HR False" +193.09648 951522 +194.09988 73655 + +NAME: Triclosan +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2122.8 +PRECURSORMZ: 287.95074 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H7Cl3O2 +INCHIKEY: XEFQLINVKFYRCS-UHFFFAOYSA-N +INCHI: +SMILES: OC1=C(OC2=CC=C(Cl)C=C2Cl)C=CC(Cl)=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 93 +73.04685 16633 +74.01516 13175 "Theoretical m/z 74.015103, Mass diff 0 (0.78 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-4H]+, Rule of HR False" +75.02615 14958 +76.03084 2431 +77.03861 3137 "Theoretical m/z 77.038578, Mass diff 0 (0.42 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True" +79.0543 13330 "Theoretical m/z 79.054228, Mass diff 0 (0.91 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6+H]+, Rule of HR True" +79.92556 1179 +80.91583 4514 +81.06997 2815 +81.92362 2482 +83.08562 8252 +85.99185 17787 +87.04412 13473 "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2" +89.03864 4033 +92.05759 4560 +93.94132 1246 +97.9918 1979 +99.04417 4352 "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2" +101.05977 6972 +108.98403 12560 "Theoretical m/z 108.983957, Mass diff 0 (0.67 ppm), SMILES *C1=CC=C(Cl)C=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True" +109.1012 3077 +113.98679 17617 +114.99461 28853 "Theoretical m/z 114.995067, Mass diff 0 (0 ppm), Formula C5H4ClO" +115.05424 2524 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +115.9839 2684 +116.06207 2004 +116.99161 10363 +117.06992 1298 +118.07759 1860 +119.08554 1861 +121.06488 2984 +129.06981 1717 +131.0856 1295 +131.99739 2103 "Theoretical m/z 132, Mass diff 0.002 (0 ppm), Formula C11" +132.96074 5163 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" +133.10126 1305 +136.0883 1223 +141.0697 2440 +142.98941 9641 "Theoretical m/z 142.989429, Mass diff 0 (0.13 ppm), SMILES *OC1=CC=C(Cl)C=C1O, Annotation [C6H5ClO2-H]+, Rule of HR True" +143.1067 7522 +145.96848 47289 +147.06569 2189 +147.96553 37978 +148.96875 1227 +149.96256 6569 +152.06203 2854 +155.04933 13762 "Theoretical m/z 155.04969, Mass diff 0 (0 ppm), Formula C11H7O" +157.12207 2282 +161.96344 3200 +162.02301 8798 +163.9605 3363 +165.06985 2684 +169.03465 2190 +171.95177 1154 +172.96693 2603 "Theoretical m/z 172.969158, Mass diff 0.002 (0 ppm), Formula C5H8Cl3" +173.94983 2545 +178.07754 1113 +181.06474 2727 +183.08048 3810 +184.0882 1266 +185.15334 1211 +189.01002 12766 "Theoretical m/z 189.010717, Mass diff 0 (0 ppm), Formula C11H6ClO" +192.98048 1117 "Theoretical m/z 192.98231, Mass diff 0.001 (0 ppm), Formula C7H7Cl2O2" +193.04993 1148 +195.9839 1406 +196.97514 1406 +197.13252 1603 +200.97318 1653 "Theoretical m/z 200.974332, Mass diff 0.001 (0 ppm), Formula C11H2ClO2" +208.03184 1515 +211.06055 4096 +217.00513 6298 "Theoretical m/z 217.00509, Mass diff 0 (0.18 ppm), SMILES *C1=CC=C(OC2=CC=C(Cl)C=C2O)C(*)=C1, Annotation [C12H9ClO2-3H]+, Rule of HR True" +218.01298 76295 +219.01636 12735 +220.01001 31464 +221.0136 5755 +239.09511 4953 +241.09172 1803 +241.21603 1715 +251.97409 17726 +252.98207 27700 "Theoretical m/z 252.981769, Mass diff 0 (1.19 ppm), SMILES *C1=CC(Cl)=CC=C1OC2=CC=C(Cl)C=C2O, Annotation [C12H8Cl2O2-H]+, Rule of HR True" +253.97113 13178 +254.97897 19161 +255.2321 7201 +265.01981 1155 +266.99933 2349 +283.0307 3000 +287.00674 2282 +287.95074 105160 "Theoretical m/z 287.950623, Mass diff 0 (0.41 ppm), SMILES ClC1=CC=C(OC2=CC=C(Cl)C=C2O)C(Cl)=C1, Annotation [C12H7Cl3O2]+, Rule of HR False" +288.95429 9821 +289.94778 99377 +290.95123 15124 +291.94488 25350 +400.98502 2332 + +NAME: Drometrizole +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2085.6 +PRECURSORMZ: 225.0898 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H11N3O +INCHIKEY: MCPKSFINULVDNX-UHFFFAOYSA-N +INCHI: +SMILES: CC1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 29 +76.03082 15009 "Theoretical m/z 76.030753, Mass diff 0 (0.89 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-2H]+, Rule of HR False" +77.03864 33079 "Theoretical m/z 77.038578, Mass diff 0 (0.81 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True" +78.04651 48189 "Theoretical m/z 78.046403, Mass diff 0 (1.37 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False" +91.04177 73799 "Theoretical m/z 91.041647, Mass diff 0 (1.35 ppm), SMILES *N=C1C=CC=CC1(*)*, Annotation [C6H7N-2H]+, Rule of HR False" +92.04958 85947 "Theoretical m/z 92.049472, Mass diff 0 (1.17 ppm), SMILES *N=C1C=CC=CC1(*)*, Annotation [C6H7N-H]+, Rule of HR True" +93.05743 117864 "Theoretical m/z 93.057297, Mass diff 0 (1.42 ppm), SMILES *N=C1C=CC=CC1(*)*, Annotation [C6H7N]+, Rule of HR False" +94.04144 13541 "Theoretical m/z 94.041313, Mass diff 0 (1.35 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.04927 12490 "Theoretical m/z 95.049141, Mass diff 0 (1.36 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +105.07001 20705 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +115.05433 23509 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +119.04771 15500 "Theoretical m/z 119.047799, Mass diff 0 (0.75 ppm), SMILES *N1N=C2C=CC=CC2=N1, Annotation [C6H5N3]+, Rule of HR False" +120.05561 29154 "Theoretical m/z 120.055624, Mass diff 0 (0.12 ppm), SMILES *N1N=C2C=CC=CC2=N1, Annotation [C6H5N3+H]+, Rule of HR True" +128.0621 18543 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +130.06523 11866 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" +141.06995 20135 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +154.06519 142192 "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N" +155.06044 34708 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" +166.06523 15144 "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N" +167.07303 129768 +168.08078 249176 "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N" +169.08423 47360 +180.08086 15626 "Theoretical m/z 180.08078, Mass diff 0 (0.44 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" +182.0601 28026 "Theoretical m/z 182.060589, Mass diff 0 (0 ppm), Formula C12H8NO" +196.07574 145844 "Theoretical m/z 196.076239, Mass diff 0 (0 ppm), Formula C13H10NO" +197.07906 23997 +224.08197 120301 "Theoretical m/z 224.082387, Mass diff 0 (0 ppm), Formula C13H10N3O" +225.0898 1182014 "Theoretical m/z 225.089661, Mass diff 0 (0.62 ppm), SMILES OC1=CC=C(C=C1N2N=C3C=CC=CC3=N2)C, Annotation [C13H11N3O]+, Rule of HR False" +226.04201 13272 +226.09306 178902 + +NAME: Enzacamene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2079 +PRECURSORMZ: 254.16666 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H22O +INCHIKEY: HEOCBCNFKCOKBX-SDNWHVSQSA-N +INCHI: +SMILES: CC1=CC=C(C=C1)C=C2C3CCC(C2=O)(C3(C)C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 118 +75.02613 11373 +76.03079 16087 "Theoretical m/z 76.030753, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-2H]+, Rule of HR False" +77.03863 54017 "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True" +78.04649 22865 "Theoretical m/z 78.046403, Mass diff 0 (1.12 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False" +79.0543 64085 "Theoretical m/z 79.054228, Mass diff 0 (0.91 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True" +81.06997 15148 "Theoretical m/z 81.069878, Mass diff 0 (1.14 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +83.08556 10080 "Theoretical m/z 83.085527, Mass diff 0 (0.4 ppm), SMILES *C(*)C(C)(C)C(*)(*)C, Annotation [C6H14-3H]+, Rule of HR True" +89.03864 49966 "Theoretical m/z 89.038575, Mass diff 0 (0.72 ppm), SMILES *C1=CC=C(C=C1)C(*)*, Annotation [C7H8-3H]+, Rule of HR True" +90.04641 5802 "Theoretical m/z 90.046401, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False" +91.05433 135182 "Theoretical m/z 91.054226, Mass diff 0 (1.15 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" +92.06214 34007 "Theoretical m/z 92.062052, Mass diff 0 (0.96 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-6H]+, Rule of HR False" +93.07002 73428 "Theoretical m/z 93.069877, Mass diff 0 (1.54 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-5H]+, Rule of HR True" +94.04143 43089 "Theoretical m/z 94.041313, Mass diff 0 (1.24 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.08562 72691 "Theoretical m/z 95.085527, Mass diff 0 (0.98 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-3H]+, Rule of HR True" +96.03384 16227 +96.08894 7883 +102.04648 27576 "Theoretical m/z 102.046401, Mass diff 0 (0.78 ppm), SMILES *C(*)=CC1=CC=C(*)C=C1, Annotation [C8H8-2H]+, Rule of HR False" +103.05432 26634 "Theoretical m/z 103.054226, Mass diff 0 (0.92 ppm), SMILES *C(*)=CC1=CC=C(*)C=C1, Annotation [C8H8-H]+, Rule of HR True" +104.06216 11120 "Theoretical m/z 104.062048, Mass diff 0 (1.07 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10-2H]+, Rule of HR False" +105.06999 206161 "Theoretical m/z 105.069873, Mass diff 0 (1.11 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10-H]+, Rule of HR True" +106.0778 88693 "Theoretical m/z 106.077698, Mass diff 0 (0.96 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10]+, Rule of HR False" +107.08559 39853 "Theoretical m/z 107.085524, Mass diff 0 (0.62 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10+H]+, Rule of HR True" +108.09341 58614 "Theoretical m/z 108.09335, Mass diff 0 (0.56 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-4H]+, Rule of HR False" +109.10125 15300 "Theoretical m/z 109.101175, Mass diff 0 (0.69 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-3H]+, Rule of HR True" +113.0387 5968 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" +115.05432 287582 "Theoretical m/z 115.054223, Mass diff 0 (0.84 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-3H]+, Rule of HR True" +116.06212 69272 "Theoretical m/z 116.062048, Mass diff 0 (0.62 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-2H]+, Rule of HR False" +117.06991 52335 "Theoretical m/z 117.069873, Mass diff 0 (0.31 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-H]+, Rule of HR True" +118.07776 9759 +119.08562 69386 "Theoretical m/z 119.085524, Mass diff 0 (0.81 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10+H]+, Rule of HR True" +120.05718 23857 "Theoretical m/z 120.056963, Mass diff 0 (1.81 ppm), SMILES *C(=O)C1(*)CCC(*)C1(C)C, Annotation [C8H14O-6H]+, Rule of HR False" +121.10126 40877 "Theoretical m/z 121.10118, Mass diff 0 (0.66 ppm), SMILES *C(*)(*)C1CCC(*)(C)C1(C)C, Annotation [C9H18-5H]+, Rule of HR True" +122.07273 5077 "Theoretical m/z 122.072613, Mass diff 0 (0.96 ppm), SMILES *C(=O)C1(*)CCC(*)C1(C)C, Annotation [C8H14O-4H]+, Rule of HR False" +126.04635 19433 +127.05426 30656 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7" +128.06213 502466 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.06993 198636 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +130.07784 47603 +131.0856 40646 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" +132.05708 37991 "Theoretical m/z 132.056962, Mass diff 0 (0.9 ppm), SMILES *C1=CC=C(C=C1)C=C(*)C(*)=O, Annotation [C9H8O]+, Rule of HR False" +133.06486 50197 "Theoretical m/z 133.064787, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(C=C1)C=C(*)C(*)=O, Annotation [C9H8O+H]+, Rule of HR True" +134.10901 8960 "Theoretical m/z 134.109005, Mass diff 0 (0.04 ppm), SMILES *C=C(*)C1CCC(*)(C)C1(C)C, Annotation [C10H18-4H]+, Rule of HR False" +139.05428 29530 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +141.06995 243143 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +142.07779 102914 +143.0856 240917 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" +144.08899 53147 +145.06488 74720 "Theoretical m/z 145.064792, Mass diff 0 (0.6 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O-H]+, Rule of HR True" +146.07269 18668 "Theoretical m/z 146.072617, Mass diff 0 (0.5 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O]+, Rule of HR False" +147.08049 30500 "Theoretical m/z 147.080442, Mass diff 0 (0.32 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O+H]+, Rule of HR True" +148.0883 71357 +149.04494 16092 +149.09615 120414 "Theoretical m/z 149.096088, Mass diff 0 (0.42 ppm), SMILES *C=C1C(=O)C2(*)CCC1C2(C)C, Annotation [C10H14O-H]+, Rule of HR True" +150.09953 11086 +151.02422 10148 +152.06206 75947 +153.0699 115826 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.07773 82011 +155.08554 474694 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" +156.08894 98898 +157.06482 212754 "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O" +158.06822 26747 +159.0805 8626 "Theoretical m/z 159.08099, Mass diff 0 (0 ppm), Formula C11H11O" +162.10411 13263 +164.062 5303 +165.06993 118712 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +166.07779 45833 "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10" +167.08554 68308 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11" +168.09334 86395 +169.0648 22206 "Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O" +169.10121 380428 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13" +170.10907 197125 +171.08046 178555 "Theoretical m/z 171.08099, Mass diff 0 (0 ppm), Formula C12H11O" +172.0883 99010 +173.09174 10575 +178.0778 33904 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" +179.08548 42346 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" +180.09348 19040 +181.10112 78620 "Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13" +182.1091 30888 +183.11685 283506 "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15" +184.12019 76726 +185.1326 37217 "Theoretical m/z 185.133026, Mass diff 0 (0 ppm), Formula C14H17" +189.06982 6271 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9" +191.08557 7847 "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11" +192.09325 5846 +193.10118 21978 "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13" +194.10936 8930 +195.11682 34130 "Theoretical m/z 195.116826, Mass diff 0 (0.03 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C(*)C(C)(C)C(*)(*)C, Annotation [C15H22-7H]+, Rule of HR True" +196.12472 63633 +197.09608 82573 "Theoretical m/z 197.09664, Mass diff 0 (0 ppm), Formula C14H13O" +198.14032 69150 +199.14818 17324 "Theoretical m/z 199.148126, Mass diff 0 (0.27 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C(*)C(C)(C)C(*)(*)C, Annotation [C15H22-3H]+, Rule of HR True" +206.10913 15647 +207.03249 10277 +207.1022 6200 +209.13272 15858 "Theoretical m/z 209.132476, Mass diff 0 (1.17 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C2CCC(*)(*)C2(C)C, Annotation [C16H22-5H]+, Rule of HR True" +210.10408 7057 +211.06059 5893 +211.11182 74789 "Theoretical m/z 211.111749, Mass diff 0 (0.34 ppm), SMILES *C1C(=CC2=CC=C(C=C2)C)C(=O)C(*)(*)C1(C)C, Annotation [C15H18O-3H]+, Rule of HR True" +211.14821 281095 "Theoretical m/z 211.148132, Mass diff 0 (0.37 ppm), SMILES CC1=C(C)C2=C([CH+]CCC=C(C)\C=C/2)C=C1, Annotation [C16H19]+, Rule of HR True" +212.11972 86130 +213.12762 11781 "Theoretical m/z 213.127399, Mass diff 0 (1.04 ppm), SMILES *C1C(=CC2=CC=C(C=C2)C)C(=O)C(*)(*)C1(C)C, Annotation [C15H18O-H]+, Rule of HR True" +221.13269 47438 "Theoretical m/z 221.133026, Mass diff 0 (0 ppm), Formula C17H17" +222.13603 6735 +223.14825 30175 "Theoretical m/z 223.148676, Mass diff 0 (0 ppm), Formula C17H19" +224.11958 5039 +225.043 13026 +225.12749 32823 "Theoretical m/z 225.127399, Mass diff 0 (0.4 ppm), SMILES *C1=CC=C(C=C1)C=C2C(=O)C3(*)CCC2C3(C)C, Annotation [C16H18O-H]+, Rule of HR True" +226.17166 102893 +227.02219 7074 +227.17506 15899 +236.15613 10882 +239.14314 254460 "Theoretical m/z 239.143039, Mass diff 0 (0.42 ppm), SMILES *C12C(=O)C(=CC3=CC=C(C=C3)C)C(CC1)C2(C)C, Annotation [C17H20O-H]+, Rule of HR True" +240.14645 47499 +253.15889 13939 "Theoretical m/z 253.158685, Mass diff 0 (0.81 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C(=O)[C](C)CC[CH]C(*)(C)C, Annotation [C18H24O-3H]+, Rule of HR True" +254.16666 369947 "Theoretical m/z 254.16652, Mass diff 0 (0.55 ppm), SMILES O=C1C(=CC2=CC=C(C=C2)C)C3CCC1(C)C3(C)C, Annotation [C18H22O]+, Rule of HR False" +255.16995 72293 + +NAME: 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2652.8 +PRECURSORMZ: 357.16022 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C20H24ClN3O +INCHIKEY: UWSMKYBKUPAEJQ-UHFFFAOYSA-N +INCHI: +SMILES: CC(C)(C)C1=CC(N2N=C3C=CC(Cl)=CC3=N2)=C(O)C(=C1)C(C)(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 40 +76.01825 16597 "Theoretical m/z 76.018724, Mass diff 0 (0 ppm), Formula C5H2N" +77.03862 17372 "Theoretical m/z 77.038575, Mass diff 0 (0.58 ppm), SMILES *C=1C=CC(*)(*)C(*)(*)C1, Annotation [C6H8-3H]+, Rule of HR True" +79.0543 17890 "Theoretical m/z 79.054226, Mass diff 0 (0.94 ppm), SMILES *C=1C=CC(*)(*)C(*)(*)C1, Annotation [C6H8-H]+, Rule of HR True" +90.03394 25865 "Theoretical m/z 90.033822, Mass diff 0 (1.31 ppm), SMILES *N=C1C=CC(*)=CC1(*)*, Annotation [C6H7N-3H]+, Rule of HR True" +91.05431 60624 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +98.99956 13350 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +103.0543 27770 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.06995 63689 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +115.05428 39840 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.06215 16063 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" +117.0699 22306 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +119.08559 15347 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +126.01059 26033 "Theoretical m/z 126.010502, Mass diff 0 (0.7 ppm), SMILES *N=C1C=CC(Cl)=CC1(*)*, Annotation [C6H6ClN-H]+, Rule of HR True" +128.06212 21367 "Theoretical m/z 128.062044, Mass diff 0 (0.59 ppm), SMILES *C=1C=C(C=C(*)C1*)C(C)(C)C, Annotation [C10H14-6H]+, Rule of HR False" +129.06993 22296 "Theoretical m/z 129.069869, Mass diff 0 (0.47 ppm), SMILES *C=1C=C(C=C(*)C1*)C(C)(C)C, Annotation [C10H14-5H]+, Rule of HR True" +130.06517 15165 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" +131.08569 22988 "Theoretical m/z 131.085519, Mass diff 0 (1.3 ppm), SMILES *C=1C=C(C=C(*)C1*)C(C)(C)C, Annotation [C10H14-3H]+, Rule of HR True" +133.0649 60858 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" +144.53047 18455 +145.06482 14388 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" +147.08044 15003 "Theoretical m/z 147.080438, Mass diff 0 (0.01 ppm), SMILES *C=1C=C(C=C(*)C1O)C(C)(C)C, Annotation [C10H14O-3H]+, Rule of HR True" +149.54082 21034 +154.0166 16004 "Theoretical m/z 154.016645, Mass diff 0 (0.29 ppm), SMILES *N1N=C2C=CC(Cl)=CC2=N1, Annotation [C6H4ClN3+H]+, Rule of HR True" +258.04285 30544 "Theoretical m/z 258.043415, Mass diff 0 (0 ppm), Formula C13H9ClN3O" +260.04019 12594 +286.07428 192635 "Theoretical m/z 286.074176, Mass diff 0 (0.36 ppm), SMILES *C=1C=C(C=C(C1O)N2N=C3C=CC(Cl)=CC3=N2)C(*)(C)C, Annotation [C15H14ClN3O-H]+, Rule of HR True" +287.07794 31549 +288.07138 62836 +300.06085 13024 "Theoretical m/z 300.058002, Mass diff -0.003 (0 ppm), Formula C20H11ClN" +307.168 13054 +314.1055 38367 "Theoretical m/z 314.106015, Mass diff 0 (0 ppm), Formula C17H17ClN3O" +316.10306 13733 +342.13669 1229530 "Theoretical m/z 342.136768, Mass diff 0 (0.23 ppm), SMILES *C(C=1C=C(C(O)=C(C1)C(C)(C)C)N2N=C3C=CC(Cl)=CC3=N2)(C)C, Annotation [C19H22ClN3O-H]+, Rule of HR True" +343.14023 245419 +344.13367 393264 +345.13727 77896 +357.16022 196321 "Theoretical m/z 357.160249, Mass diff 0 (0.08 ppm), SMILES ClC=1C=CC2=NN(N=C2C1)C3=CC(=CC(=C3O)C(C)(C)C)C(C)(C)C, Annotation [C20H24ClN3O]+, Rule of HR False" +358.16394 41554 +359.15714 62894 +360.16037 13107 + +NAME: Octrizole +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2571.9 +PRECURSORMZ: 323.19928 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C20H25N3O +INCHIKEY: IYAZLDLPUNDVAG-UHFFFAOYSA-N +INCHI: +SMILES: CC(C)(C)CC(C)(C)C1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 16 +77.03863 18782 "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True" +78.04645 13174 "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False" +79.05428 27769 "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6+H]+, Rule of HR True" +91.05432 29870 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +103.05431 19258 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.06998 75131 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +120.05559 15106 "Theoretical m/z 120.055624, Mass diff 0 (0.28 ppm), SMILES *N1N=C2C=CC=CC2=N1, Annotation [C6H5N3+H]+, Rule of HR True" +133.06488 100462 "Theoretical m/z 133.064798, Mass diff 0 (0.62 ppm), SMILES *C1=CC(=CC=C1O)C(*)(C)C, Annotation [C9H12O-3H]+, Rule of HR True" +167.05553 15075 +180.08072 11571 "Theoretical m/z 180.08078, Mass diff 0 (-0.33 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" +224.08188 61851 "Theoretical m/z 224.082387, Mass diff 0 (0 ppm), Formula C13H10N3O" +251.10548 17409 +252.11322 1118239 "Theoretical m/z 252.113132, Mass diff 0 (0.35 ppm), SMILES *C(C1=CC=C(O)C(=C1)N2N=C3C=CC=CC3=N2)(C)C, Annotation [C15H15N3O-H]+, Rule of HR True" +253.11659 186776 +254.11986 13450 +323.19928 15937 "Theoretical m/z 323.199219, Mass diff 0 (0.19 ppm), SMILES OC1=CC=C(C=C1N2N=C3C=CC=CC3=N2)C(C)(C)CC(C)(C)C, Annotation [C20H25N3O]+, Rule of HR False" + + +NAME: 1,2,7,9-Tetrachlorodibenzofuran +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2336.9 +PRECURSORMZ: 303.90103 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H4Cl4O +INCHIKEY: PDMFRPIFZAKMLH-UHFFFAOYSA-N +INCHI: +SMILES: ClC1=CC2=C(C3=C(O2)C=CC(Cl)=C3Cl)C(Cl)=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 51 +71.98778 6354 +73.04684 6567 +85.0072 3732 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +85.06484 4142 +86.0151 8197 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +94.04139 4548 +96.98404 3548 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" +98.01514 5514 +109.00731 5181 "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H" +110.01517 10468 +111.02292 4622 "Theoretical m/z 111.023475, Mass diff 0 (0 ppm), Formula C9H3" +120.46843 15384 +120.98405 7733 "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl" +121.46689 14033 +122.46525 3680 +134.01515 8360 +135.02278 9110 "Theoretical m/z 135.023475, Mass diff 0 (0 ppm), Formula C11H3" +136.03082 3552 +149.04483 4254 +151.02409 4221 +151.9502 9670 +152.94872 11888 +153.06978 4280 +153.94743 6322 +168.98372 5545 "Theoretical m/z 168.984503, Mass diff 0 (0 ppm), Formula C11H2Cl" +170.99954 66643 "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl" +172.00293 7376 +172.9966 21538 +204.96072 15944 "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2" +205.96837 22104 +206.95769 12364 +207.96562 14000 +225.04291 4937 +229.00153 5594 +233.96333 7487 +240.93722 99399 "Theoretical m/z 240.937858, Mass diff 0 (0 ppm), Formula C11H4Cl3" +241.94058 9630 +242.93437 94620 +243.93771 11897 +244.93149 28975 "Theoretical m/z 244.932773, Mass diff 0.001 (0 ppm), Formula C10H4Cl3O" +268.97846 5468 +269.94031 6425 +270.92926 4632 +271.93719 6699 +303.90103 260618 "Theoretical m/z 303.901093, Mass diff 0 (0.21 ppm), SMILES ClC=1C=C(Cl)C2=C(OC3=CC=C(Cl)C(Cl)=C32)C1, Annotation [C12H4Cl4O]+, Rule of HR False" +304.90427 34421 +305.8981 334570 +306.90143 42077 +307.89508 156830 +308.89838 20926 +309.89236 33012 + +NAME: 2,2',3,4,5,5',6-Heptachlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2425.2 +PRECURSORMZ: 391.80484 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H3Cl7 +INCHIKEY: PYZHTHZEHQHHEN-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC(=C(C=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 111 +73.0468 20803 +74.01508 8349 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.0261 6456 +77.03856 6348 +78.9178 8668 +79.05423 6471 +80.91576 7084 +83.08552 6651 +85.00726 13657 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +89.98778 8828 +90.49174 8445 +91.05425 5979 +98.01511 16245 +107.97599 18060 +108.48001 22263 +108.97455 8441 +109.00734 24394 "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H" +109.47858 6054 +109.97312 10266 +117.93704 8905 +119.93414 8180 +119.97614 9775 +121.00729 8239 "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H" +122.01498 19565 +125.46046 6226 +125.96446 65419 +126.96298 69545 +127.4647 12707 +127.96149 20839 +131.97606 12389 +132.98401 14981 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" +133.97318 9984 +141.9371 13479 +142.94492 23957 "Theoretical m/z 142.944986, Mass diff 0 (0.46 ppm), SMILES *C=1C=C(*)C(Cl)=CC1Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True" +143.94344 51923 +143.97601 17709 +144.94188 18971 +146.01502 43687 +147.06561 18438 +149.0448 9154 +160.93324 77641 +161.93175 136228 +162.43349 19574 +162.93025 70496 +163.92877 28645 +165.9371 9878 +167.97618 6187 +178.41757 9843 +178.91219 16019 +179.41629 13981 +179.91077 10258 +179.9761 17189 +180.41475 7403 +180.98383 8678 "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl" +181.99159 47999 +182.99489 12459 +183.98874 20397 +195.90208 11277 +196.90062 26997 +197.89903 26065 +198.89761 15484 +204.96042 6498 "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2" +209.01154 10182 +215.95276 26088 +216.96072 27709 "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2" +217.94971 25120 +218.95767 19208 +225.91385 6540 +227.02205 8703 +227.91083 12860 +234.97096 12098 +251.92938 204565 +252.93257 7752 +253.92644 231729 +254.92966 24022 +255.92352 75780 +256.92679 5940 +257.92053 7713 +281.05112 6353 +285.8905 22202 +286.8985 44814 "Theoretical m/z 286.898886, Mass diff 0 (0 ppm), Formula C12H3Cl4" +287.88754 7511 +288.89548 53191 +289.90372 24319 +290.89264 32911 +299.06155 6560 +321.86697 285142 +322.86963 16682 +323.86395 579819 +324.8671 53344 +325.86102 360307 +326.86414 19326 +327.85797 112298 +329.85501 12438 +356.83582 130115 "Theoretical m/z 356.836048, Mass diff 0 (0.64 ppm), SMILES *C1=CC(=C(Cl)C=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True" +358.83295 275554 +359.83771 21116 +360.82993 219693 +361.83466 25148 +362.827 59229 +363.83261 11157 +364.8241 21953 +391.80484 177578 "Theoretical m/z 391.804902, Mass diff 0 (0.16 ppm), SMILES ClC1=CC(Cl)=C(C=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H3Cl7]+, Rule of HR False" +393.80176 427647 +395.7988 442617 +396.80209 29585 +397.79581 231105 +398.79929 11337 +399.79297 69810 +400.79651 9674 +401.78986 12786 + +NAME: 2,4,6-Trichlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1796.7 +PRECURSORMZ: 255.96082 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H7Cl3 +INCHIKEY: IHIDFKLAWYPTKB-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC(=C(C(=C1)Cl)C2=CC=C(C=C2)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 54 +74.01512 240983 "Theoretical m/z 74.015103, Mass diff 0 (0.24 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False" +75.02299 532192 "Theoretical m/z 75.022928, Mass diff 0 (0.83 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True" +85.00729 105208 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +86.0151 142091 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +87.02296 83191 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +92.00349 158171 +93.01135 379941 +93.06997 180309 +94.0414 118311 +94.07775 93957 +95.08559 93738 +96.98406 104630 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" +98.01518 342912 +99.02296 214294 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +106.51048 93264 +108.98406 102754 "Theoretical m/z 108.983957, Mass diff 0 (0.95 ppm), SMILES *C1=CC=CC(Cl)=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True" +109.99184 497696 +110.99033 374867 +122.01512 175750 +123.02292 213084 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" +124.03085 89742 +125.03861 90553 "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5" +146.9996 103798 "Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl" +147.06561 109760 +149.03857 291605 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5" +150.04637 1766477 +151.05412 864407 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" +152.05749 89527 +160.00737 118048 +169.06474 263277 +178.96474 89327 +179.06033 177086 +184.00746 145972 +185.01515 158052 "Theoretical m/z 185.015252, Mass diff 0 (0.55 ppm), SMILES *C=1C=CC(=CC1)C=2C(*)=CC=CC2Cl, Annotation [C12H9Cl-3H]+, Rule of HR True" +186.02303 6019998 +187.02635 805398 +188.02004 1977181 +189.02336 254876 +203.02576 83349 +213.0213 120860 +219.98413 495442 +220.99202 785101 "Theoretical m/z 220.991932, Mass diff 0 (0.4 ppm), SMILES *C1=CC=CC(Cl)=C1C=2C=CC(Cl)=CC2, Annotation [C12H8Cl2-H]+, Rule of HR True" +221.98114 413820 +222.98906 521690 +223.99228 107598 +224.98604 88073 +239.00105 101582 +255.96082 7689247 "Theoretical m/z 255.960786, Mass diff 0 (0.13 ppm), SMILES ClC=1C=CC(=CC1)C=2C(Cl)=CC=CC2Cl, Annotation [C12H7Cl3]+, Rule of HR False" +256.9642 1088212 +257.95782 7290703 +258.96121 963191 +259.9549 2322418 +260.95825 291612 +261.95203 252452 + +NAME: 2,2',3,3',4,5',6,6'-Octachlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2473 +PRECURSORMZ: 425.76611 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H2Cl8 +INCHIKEY: HHXNVASVVVNNDG-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC(=C(C(=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 189 +79.05426 27586 +80.06208 19331 +83.08553 27022 +83.97617 29864 +85.00732 30225 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +85.10123 18890 +89.98786 69114 +90.49177 28120 +94.96837 19182 "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl" +103.05421 22009 +107.47224 64716 +107.97614 107505 +108.47074 40743 +109.00726 70894 "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H" +109.10123 68684 +109.97316 30321 +110.10456 21068 +119.9994 50497 "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10" +122.01518 26284 +124.95669 18175 +126.45906 53027 +131.97617 46700 +133.00742 21176 "Theoretical m/z 133.007825, Mass diff 0 (0 ppm), Formula C11H" +133.97333 22666 +139.14807 18794 +141.06984 81948 +142.0777 76202 +142.44109 34112 +142.94501 163849 "Theoretical m/z 142.944986, Mass diff 0 (0.17 ppm), SMILES *C1=C(*)C(Cl)=CC=C1Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True" +143.08551 38967 +143.43953 51866 +143.94353 340929 +143.97614 72716 +144.44514 46383 +144.94211 144260 +145.00723 23088 "Theoretical m/z 145.007825, Mass diff 0 (0 ppm), Formula C12H" +145.9406 28796 +146.015 76949 +152.06201 48449 +153.06979 136820 +154.07768 69625 +155.08545 297950 +155.97609 71136 +156.09331 114348 +157.97299 19890 +159.92555 45353 +160.92375 75938 +161.13242 69707 +161.92256 41453 +163.14806 73260 +165.06982 202704 +166.07768 42634 +167.08545 180807 +168.09332 101610 +169.10109 694668 +170.10445 142134 +171.11673 137438 +172.12012 37279 +175.14801 19825 +176.1559 41599 +177.16371 40634 +177.91374 268655 +178.4154 33808 +178.91226 133436 +179.08537 136058 +179.41383 55105 +179.9108 389281 +179.97592 55102 +180.09329 54353 +180.41243 54955 +180.9093 118996 +180.98384 56713 "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl" +181.10103 173318 +181.90784 46311 +181.97322 32086 +182.10889 26317 +183.11674 509802 +184.12009 112250 +185.13236 114292 +186.13968 44449 +190.07767 38556 +190.1676 838155 +191.08545 36612 +191.93405 26531 +192.09316 50704 +193.10114 94748 +194.10898 45548 +195.11673 140457 +196.12471 36203 +197.13242 189802 +198.14021 94421 +199.14803 309461 +200.15596 67829 +201.9135 18047 +202.07768 40823 +204.0936 23267 +204.18263 31164 +205.10114 38498 +206.10875 19955 +207.03236 17913 +207.11673 43039 +208.12474 18393 +209.13246 129910 +210.14047 54762 +211.14809 58460 +212.15631 77031 +212.88263 59616 "Theoretical m/z 212.882694, Mass diff 0 (0.3 ppm), SMILES *C=1C(*)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6H2Cl4-H]+, Rule of HR True" +213.16371 56287 +213.88113 124056 +214.87974 172048 +214.94499 34308 "Theoretical m/z 214.94553, Mass diff 0 (0 ppm), Formula C12HCl2" +215.87808 71574 +215.9529 59279 +216.87677 68912 +216.9563 36497 +217.94988 58482 +219.11687 23550 +223.14807 57316 +225.16374 380851 +225.91385 40933 +226.16644 257027 +227.91077 28757 +237.16376 64700 +238.87959 33329 +239.17947 65950 +242.19777 29644 +246.23451 71985 +247.23737 18423 +249.91377 86295 +250.92181 121754 "Theoretical m/z 250.922208, Mass diff 0 (0 ppm), Formula C12H2Cl3" +251.91103 49901 +253.19513 55496 +254.19795 42747 +254.91574 34386 +268.93234 20059 +269.22073 162034 +273.84891 33886 +279.21063 17843 +281.22656 199358 +285.89044 327277 +286.89383 91979 +287.88751 446306 +288.89069 98325 +289.88458 218972 +290.88803 46692 +291.88196 88833 +297.84799 24849 +307.24197 18507 +309.2576 426501 +310.26044 145286 +319.85141 36596 +320.8591 114896 "Theoretical m/z 320.859913, Mass diff 0 (0 ppm), Formula C12H2Cl5" +321.8486 71800 +322.85638 22803 +323.86307 65387 +324.85339 105331 +326.85062 40742 +335.27301 18607 +337.289 201784 +349.28839 22541 +355.82809 488848 +356.83151 100301 +357.82507 883249 +358.8284 162227 +359.82217 650631 +360.82538 156822 +361.81924 183510 +362.82257 55454 +363.81616 99003 +365.3201 290424 +390.79776 88649 "Theoretical m/z 390.797077, Mass diff 0.001 (1.75 ppm), SMILES *C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1C=2C(Cl)=CC=C(Cl)C2Cl, Annotation [C12H3Cl7-H]+, Rule of HR True" +392.79419 133375 +393.80002 18889 +394.79114 104713 +395.79706 44485 +396.7883 92216 +398.78491 32389 +410.39124 19141 +425.76611 184224 "Theoretical m/z 425.765931, Mass diff 0 (0.42 ppm), SMILES ClC1=CC=C(Cl)C(=C1Cl)C=2C(Cl)=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H2Cl8]+, Rule of HR False" +426.76935 75381 +427.76276 1402259 +428.76608 195587 +429.75974 1711690 +430.763 57542 +431.75684 1092960 +432.76032 145693 +433.7536 243125 +434.75699 52471 +435.75064 35264 + +NAME: Mirex +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2586.7 +PRECURSORMZ: 512.64551 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10Cl12 +INCHIKEY: GVYLCNUFSHDAAW-UHFFFAOYSA-N +INCHI: +SMILES: C12(C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 86 +94.96834 231901 +95.96679 126761 +105.93711 88933 +112.45268 97699 +113.45122 98670 +116.90597 399267 +117.93709 138020 +118.90304 580398 +118.9683 136787 +119.93417 90483 +119.99946 233471 +120.90007 142332 +129.93716 356842 +130.93568 199256 +131.93417 280617 +140.90594 594941 +141.93713 197128 +142.903 667466 +143.93416 130109 +144.90006 189489 +148.42004 95552 +153.93707 143383 +154.90294 69390 +155.93411 101282 +164.90588 445254 +165.90451 473129 +166.90294 536820 +167.93407 228847 +168.89995 111627 +189.937 273924 +190.90289 100238 +191.93407 207119 +200.88251 362528 +201.87181 178565 +202.87959 338494 +204.87663 103317 +224.90591 108962 +226.90298 92047 +234.84367 2962400 +235.84578 277015 +236.84068 4542710 +237.84392 421664 +238.83771 3008444 +239.83984 258351 +240.83473 892376 +241.83685 72354 +242.8318 147848 +259.87488 300924 +260.84091 91831 +261.87189 402656 +262.83816 73682 +263.86905 199623 +269.81265 3570182 +270.81592 217905 +271.80963 6830630 +272.81296 429664 +273.80661 5130262 +274.80994 336036 +275.80356 2275102 +276.80682 131951 +277.80063 467431 +282.8436 93393 +284.84073 154617 +286.83789 109277 +297.8486 86899 +305.81241 95847 +307.80951 189381 +309.80652 126769 +329.81238 420944 +331.80939 882280 +332.81229 84265 +333.80643 707434 +335.8035 295819 +337.80054 70572 +352.78116 122592 +354.77832 285214 +356.77527 218370 +358.77249 131841 +366.77832 115510 +367.78613 103137 +368.77554 118290 +369.78293 97713 +399.75009 121119 +401.74728 326085 +403.74429 358929 +405.7413 227519 + + +NAME: beta-Hexachlorocyclohexane +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1775.6 +PRECURSORMZ: 271.0274 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C6H6Cl6 +INCHIKEY: JLYXXMFPNIAWKQ-CDRYSYESSA-N +INCHI: +SMILES: Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 69 +72.98396 384169 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" +74.01509 267435 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.02296 588821 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +77.03858 395642 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +78.04642 95462 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" +82.94498 989318 "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2" +83.9761 96051 +84.98396 1295101 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" +85.97314 88069 +86.98103 359906 +86.99962 832796 "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl" +88.99665 169236 +95.9528 306359 +97.94987 198817 +98.9996 303620 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +100.99669 93585 +108.96066 2580232 "Theoretical m/z 108.960634, Mass diff 0 (0.24 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True" +109.96398 100678 +110.95768 2025179 +110.99955 261929 "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl" +112.00742 248136 +112.9547 428432 +112.99661 137486 +120.96062 684336 "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2" +121.96844 259760 +122.95764 421029 +123.96552 163100 +126.99449 126847 +128.00233 110454 +129.0101 226107 +132.96062 381347 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" +133.96843 107178 +134.95766 307984 +136.97328 85105 +139.00572 349256 +141.00276 117920 +142.92163 294579 "Theoretical m/z 142.921655, Mass diff 0 (0.18 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True" +144.91866 404889 +145.96838 1290939 +146.9157 151827 +146.9762 855403 "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2" +147.96541 823903 +148.97325 489367 +149.96242 142266 +155.92937 224069 +156.93721 137466 "Theoretical m/z 156.937311, Mass diff 0 (0.64 ppm), SMILES *C(*)C(Cl)C(Cl)C(*)Cl, Annotation [C4H7Cl3-3H]+, Rule of HR True" +157.92648 228874 +158.9343 82047 +162.97112 98488 +168.93727 125504 "Theoretical m/z 168.937858, Mass diff 0 (0 ppm), Formula C5H4Cl3" +170.93431 86533 +172.96669 930803 +174.96376 551988 +176.96089 93954 +179.92955 86736 +180.93718 8005130 "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3" +181.94054 631383 +182.93419 7765628 +183.93758 506364 +184.93121 2517101 +185.93463 164683 +186.92825 261587 +216.91392 3001600 "Theoretical m/z 216.913995, Mass diff 0 (0.35 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True" +217.91725 269600 +218.91092 3878263 +219.91429 286021 +220.90796 1933846 +221.91126 132336 +222.90498 416786 + +NAME: alpha-1,2,3,4,5,6-Hexachlorocyclohexane +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1732.4 +PRECURSORMZ: 281.05096 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C6H6Cl6 +INCHIKEY: JLYXXMFPNIAWKQ-SHFUYGGZSA-N +INCHI: +SMILES: Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H]1Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 62 +72.98394 420973 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" +74.01508 344355 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.02293 843391 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +77.03855 535540 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +78.0464 134448 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" +82.94496 1033768 "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2" +84.98394 1498352 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" +86.981 417274 +86.9996 897496 "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl" +88.99664 136765 +91.05422 141238 +93.0335 138418 +95.95278 331149 +97.94984 194848 +98.99959 284293 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +108.96063 2122936 "Theoretical m/z 108.960634, Mass diff 0 (0.03 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True" +110.95766 1887936 +110.99952 418339 "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl" +112.0074 320416 +112.95468 384484 +120.96058 866780 "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2" +121.96836 235192 +122.95761 529711 +126.99446 199962 +128.00227 215272 +129.0101 309819 +132.96059 347078 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" +133.96838 129866 +134.95761 296741 +139.00569 506250 +141.00273 159056 +142.9216 246338 "Theoretical m/z 142.921655, Mass diff 0 (0.38 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True" +144.91866 470445 +145.96834 1843600 +146.95738 229861 +146.97614 965175 "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2" +147.96538 1286384 +148.97322 400014 +149.96245 225706 +155.92934 537858 +157.92641 531812 +159.92339 157520 +162.97104 179670 +172.96664 1385287 +174.9637 858189 +176.96086 131355 +179.92934 137941 +180.93713 12834147 "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3" +181.94046 970679 +182.93413 12281422 +183.93747 776387 +184.93117 3885810 +185.93452 272499 +186.92819 359296 +215.90608 134866 +216.91385 3267066 "Theoretical m/z 216.913995, Mass diff 0 (0.67 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True" +217.90314 424734 +218.91086 4126228 +219.91422 304314 +220.9079 2064129 +221.91126 140613 +222.90491 459059 + +NAME: Lindane +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1798 +PRECURSORMZ: 281.05078 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C6H6Cl6 +INCHIKEY: JLYXXMFPNIAWKQ-GNIYUCBRSA-N +INCHI: +SMILES: Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 67 +72.98392 346306 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" +74.01507 283863 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.02291 827252 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +77.03854 521830 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +78.04638 120533 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" +82.94495 880903 "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2" +84.98393 1283124 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" +86.981 343059 +86.9996 769428 "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl" +88.99662 143638 +93.03351 162118 +95.04912 101671 +95.95278 318129 +97.94984 188959 +98.99956 272628 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +108.96062 2063400 "Theoretical m/z 108.960634, Mass diff 0 (0.12 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True" +108.98389 202040 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" +110.95764 1817828 +110.99954 428181 "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl" +112.00736 345511 +112.95464 433826 +112.99654 200756 +120.96057 767340 "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2" +121.96833 230116 +122.9576 476719 +123.96544 138736 +126.99448 167405 +128.00226 153590 +129.01007 358017 +132.96057 325862 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" +133.96841 103966 +134.95764 253360 +139.00568 578669 +141.0027 190310 +142.92157 253005 "Theoretical m/z 142.921655, Mass diff 0 (0.59 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True" +144.91862 383260 +144.96039 150685 "Theoretical m/z 144.96118, Mass diff 0 (0 ppm), Formula C6H3Cl2" +145.96832 1566089 +146.95738 176457 +146.97615 1077879 "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2" +147.96536 1044378 +148.97318 611728 +149.96242 189060 +155.92929 436670 +156.93715 136258 "Theoretical m/z 156.937311, Mass diff 0 (1.02 ppm), SMILES *C(*)C(Cl)C(Cl)C(*)Cl, Annotation [C4H7Cl3-3H]+, Rule of HR True" +157.92636 445280 +158.9342 106663 +159.9234 123390 +162.97105 132617 +172.96664 1083530 +174.9637 670213 +179.92938 105015 +180.93712 10068607 "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3" +181.94046 798400 +182.93411 9692896 +183.93745 680038 +184.93114 3163616 +185.93451 205882 +186.92819 316104 +215.90605 329321 +216.91383 2616866 "Theoretical m/z 216.913995, Mass diff 0 (0.76 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True" +217.90306 588985 +218.91086 3429776 +219.91414 418581 +220.9079 1628241 +221.91106 141636 +222.90492 363600 + +NAME: delta-Hexachlorocyclohexane +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1842.6 +PRECURSORMZ: 281.05093 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C6H6Cl6 +INCHIKEY: JLYXXMFPNIAWKQ-GPIVLXJGSA-N +INCHI: +SMILES: Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 64 +72.98393 278143 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" +74.01506 214194 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.02293 518013 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +77.03854 288799 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +82.94495 712050 "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2" +83.9761 81808 +84.98393 1053785 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" +86.98099 275758 +86.9996 633753 "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl" +88.9966 125559 +95.95277 237072 +97.94983 124336 +98.99955 187424 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +108.96062 1616225 "Theoretical m/z 108.960634, Mass diff 0 (0.12 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True" +110.95763 1228166 +110.99952 191925 "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl" +112.00737 242137 +112.95466 285821 +112.99653 120468 +120.96056 649714 "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2" +121.96838 177990 +122.95759 395447 +123.96545 109075 +126.9945 130020 +128.00226 120090 +129.01009 229560 +131.08551 86136 +132.09331 286660 +132.96057 241360 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" +134.9576 175381 +139.00566 284244 +141.0027 97317 +142.92157 225892 "Theoretical m/z 142.921655, Mass diff 0 (0.59 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True" +144.91859 316056 +145.96832 1107286 +146.95737 134826 +146.9761 690179 "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2" +147.96533 788565 +148.97316 351841 +149.04472 106503 +149.96242 145401 +155.92929 310095 +156.93709 89162 "Theoretical m/z 156.937311, Mass diff 0 (1.41 ppm), SMILES *C(*)C(Cl)C(Cl)C(*)Cl, Annotation [C4H7Cl3-3H]+, Rule of HR True" +157.92638 310487 +159.92337 99730 +162.97104 103588 +172.96663 731409 +174.96368 513795 +179.92935 90047 +180.93712 7675515 "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3" +181.94044 604221 +182.93413 7615834 +183.93747 530051 +184.93115 2379905 +185.93456 150188 +186.92816 261535 +215.90605 242267 +216.91385 2368914 "Theoretical m/z 216.913995, Mass diff 0 (0.67 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True" +217.90308 446416 +218.91084 2981816 +219.91418 321257 +220.9079 1422470 +221.91119 116297 +222.90492 315058 + +NAME: epsilon-Hexachlorocyclohexane +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1865.9 +PRECURSORMZ: 281.05087 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C6H6Cl6 +INCHIKEY: JLYXXMFPNIAWKQ-DCLYFUHFSA-N +INCHI: +SMILES: Cl[C@H]1[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 66 +72.98395 291741 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" +74.01508 267745 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.02293 645762 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +77.03857 407601 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +81.06989 152702 +82.94497 673940 "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2" +84.98395 1035156 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" +86.98101 283576 +86.99962 618649 "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl" +88.99663 125194 +91.05424 106450 +93.06989 158446 +95.08552 100721 +95.9528 233464 +97.94984 143632 +98.99961 194295 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +105.06988 296837 +108.96065 1429628 "Theoretical m/z 108.960634, Mass diff 0 (0.15 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True" +110.95767 1247905 +110.99956 295071 "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl" +112.00739 221602 +112.95469 275146 +112.99657 128338 +120.96059 716472 "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2" +121.96841 174392 +122.95764 459008 +123.96548 95208 +126.99451 163314 +128.00226 160616 +129.0101 267281 +132.9606 235371 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" +134.95764 169142 +139.00571 368698 +141.00276 121188 +142.92163 271205 "Theoretical m/z 142.921655, Mass diff 0 (0.18 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True" +144.91867 401776 +144.96043 140369 "Theoretical m/z 144.96118, Mass diff 0 (0 ppm), Formula C6H3Cl2" +145.96837 1567280 +146.95738 171615 +146.97615 700540 "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2" +147.96539 1041368 +148.97316 376093 +149.96248 177884 +155.92934 407584 +157.92642 407006 +159.92348 130633 +162.97107 132921 +172.96669 1120919 +174.96374 678249 +176.96088 94831 +179.92947 145486 +180.93716 8989883 "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3" +181.94051 719388 +182.93417 8633910 +183.9375 609149 +184.9312 2783688 +185.93459 191050 +186.92824 299606 +215.9061 371951 +216.9139 1742588 "Theoretical m/z 216.913995, Mass diff 0 (0.44 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True" +217.90309 565640 +218.91093 2216978 +219.90021 362516 +220.90796 1072220 +221.91115 116501 +222.90498 216193 + +NAME: Pentachlorobenzene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1554.6 +PRECURSORMZ: 247.85138 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C6HCl5 +INCHIKEY: CEOCDNVZRAIOQZ-UHFFFAOYSA-N +INCHI: +SMILES: ClC1=CC(Cl)=C(Cl)C(Cl)=C1Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 52 +73.00726 304979 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" +73.04676 364776 +83.9761 512048 +88.9566 338761 +89.95515 291683 +94.96823 264956 "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl" +95.97608 393485 +105.9371 341048 +106.93564 482397 +107.97605 3027434 +108.97946 331676 +109.97312 1002613 +117.93704 980587 +119.9341 638600 +123.92545 374543 +124.92394 502738 +125.92247 345898 +130.94487 272813 "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2" +141.93704 1531404 +142.94487 2193958 "Theoretical m/z 142.94553, Mass diff 0 (0 ppm), Formula C6HCl2" +143.93408 1129393 +144.94188 1369258 +158.93973 314515 +166.92145 483781 "Theoretical m/z 166.922208, Mass diff 0 (0 ppm), Formula C5H2Cl3" +168.91855 400213 +176.90579 1314124 "Theoretical m/z 176.906015, Mass diff 0 (1.27 ppm), SMILES *C=1C=C(*)C(Cl)=C(Cl)C1Cl, Annotation [C6H3Cl3-3H]+, Rule of HR True" +177.91357 1846280 +178.9028 1333999 +179.9106 1770860 +180.89984 516547 +181.90764 582234 +195.92409 324503 +197.92116 242608 +212.88248 2178814 "Theoretical m/z 212.882694, Mass diff 0 (1 ppm), SMILES *C=1C=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6H2Cl4-H]+, Rule of HR True" +213.87181 480949 +214.87953 2892730 +215.88255 382112 +216.87657 1383853 +218.87372 314371 +240.88866 2019893 +242.88576 2530689 +244.88281 1256784 +246.8799 262926 +247.85138 14920448 "Theoretical m/z 247.851548, Mass diff 0 (0.68 ppm), SMILES ClC=1C=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6HCl5]+, Rule of HR False" +248.85472 985790 +249.84834 23894644 +250.8517 1550090 +251.84531 15203124 +252.84865 896086 +253.84238 4936534 +254.84575 305542 +255.83942 769271 + +NAME: Hexachlorobenzene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1744.5 +PRECURSORMZ: 281.81253 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C6Cl6 +INCHIKEY: CKAPSXZOOQJIBF-UHFFFAOYSA-N +INCHI: +SMILES: ClC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 50 +70.96829 270855 "Theoretical m/z 70.968853, Mass diff 0 (0 ppm), Formula C3Cl" +71.08552 382184 +75.02605 1021127 +87.04404 610367 +88.45273 156594 +89.03851 155843 +94.96831 460754 "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl" +96.98398 331128 +105.93717 655143 +106.93568 804273 +107.93418 431393 +117.9371 752050 +119.93417 461349 +129.9371 239527 +131.93419 184843 +140.90594 464817 "Theoretical m/z 140.906558, Mass diff 0 (0 ppm), Formula C3Cl3" +141.9371 3602775 +142.90298 778037 +143.93411 2203985 +144.93742 252052 +145.93115 332172 +164.90585 200069 "Theoretical m/z 164.906558, Mass diff 0 (0 ppm), Formula C5Cl3" +166.90286 191535 +176.90585 1560908 "Theoretical m/z 176.906558, Mass diff 0 (0 ppm), Formula C6Cl3" +178.90289 1562723 +180.89992 497093 +197.13231 210614 +211.87474 2434128 +213.87176 3006915 +214.87502 194827 +215.86882 1516281 +217.86581 327010 +246.84361 2669540 "Theoretical m/z 246.843723, Mass diff 0 (0.46 ppm), SMILES *C=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6HCl5-H]+, Rule of HR True" +248.84064 4360202 +249.84308 271439 +250.83769 2734454 +252.8347 890719 +274.84982 224693 +276.84674 342538 +278.84402 236546 +281.81253 7820156 "Theoretical m/z 281.812562, Mass diff 0 (0.11 ppm), SMILES ClC=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6Cl6]+, Rule of HR False" +282.81589 506675 +283.80948 15203980 +284.81287 989666 +285.80646 12114351 +286.80984 798560 +287.8035 5219412 +288.80692 310973 +289.80057 1266524 +291.79761 166467 + +NAME: 2,4'-Dichlorodiphenyldichloroethylene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2107.7 +PRECURSORMZ: 315.93729 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H8Cl4 +INCHIKEY: ZDYJWDIWLRZXDB-UHFFFAOYSA-N +INCHI: +SMILES: ClC(Cl)=C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 53 +74.01511 394944 "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False" +75.02295 444058 "Theoretical m/z 75.022928, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True" +86.01511 178602 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +87.02296 949146 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +88.03078 337780 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +98.01513 347713 +99.02296 498410 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +105.01131 1108692 +105.51301 175727 +106.00983 330483 +109.99178 325102 +110.99029 245844 +121.99178 507204 +122.99959 636034 "Theoretical m/z 122.999605, Mass diff 0 (0.12 ppm), SMILES *C(*)(*)C=1C=CC=CC1Cl, Annotation [C7H7Cl-3H]+, Rule of HR True" +123.99815 218896 +125.03858 171452 "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5" +137.03854 208042 "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5" +139.98009 224579 +140.97861 232773 +149.03854 338464 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5" +150.04634 514923 +163.05415 312895 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" +169.96837 260238 +171.96541 191752 +174.04633 1201023 +175.05405 981373 "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7" +176.0619 4273755 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" +177.06526 617277 +193.06473 292976 +199.03076 178828 "Theoretical m/z 199.030908, Mass diff 0 (0.74 ppm), SMILES *C1=CC=C(C=C1)C(*)(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True" +210.02303 1979445 +211.0309 597332 "Theoretical m/z 211.031453, Mass diff 0 (0 ppm), Formula C14H8Cl" +212.02004 633392 +213.02798 194279 +244.99204 292362 "Theoretical m/z 244.991937, Mass diff 0 (0.42 ppm), SMILES *C(*)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H10Cl2-3H]+, Rule of HR True" +245.99974 16682564 +247.00301 2590782 +247.99667 10858925 +248.99998 1604505 +249.99373 1826956 +250.99702 254898 +279.96072 392015 +280.96878 833549 "Theoretical m/z 280.968616, Mass diff 0 (0.58 ppm), SMILES *C(Cl)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H9Cl3-H]+, Rule of HR True" +281.95779 408405 +282.96579 791907 +284.96292 237202 +315.93729 2722342 "Theoretical m/z 315.93747, Mass diff 0 (0.57 ppm), SMILES ClC(Cl)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H8Cl4]+, Rule of HR False" +316.94058 387267 +317.9343 3443356 +318.93765 500840 +319.9313 1639326 +320.93466 240583 +321.92834 344672 + +NAME: 2,4'-Dichlorodiphenyldichloroethane +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2185.6 +PRECURSORMZ: 301.05832 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H10Cl4 +INCHIKEY: JWBOIMRXGHLCPP-UHFFFAOYSA-N +INCHI: +SMILES: ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 45 +73.04679 131354 +74.01508 294517 "Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False" +75.02293 644146 "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True" +81.52684 168585 +87.02294 253354 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +88.03076 502348 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +96.03378 185607 +98.01511 114628 +99.02293 163054 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +102.0464 235660 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +136.00738 306702 +137.01518 190389 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" +138.00444 170033 +139.05411 210713 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +149.04478 232713 +151.05408 141817 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" +152.06187 171356 +163.05412 752376 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" +164.06189 715588 +165.06973 6513828 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +166.0731 892465 +174.04626 200568 +176.0619 1447570 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" +177.06973 574752 "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9" +178.07753 817903 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" +179.08101 167836 +199.03073 3164483 "Theoretical m/z 199.030908, Mass diff 0 (0.89 ppm), SMILES *C1=CC=C(C=C1)C(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True" +200.0386 2224420 +201.02777 1337845 "Theoretical m/z 201.023781, Mass diff -0.005 (0 ppm), Formula C10H11Cl2" +202.03563 809119 +203.039 130910 +212.03862 1373955 +213.04192 258939 +214.03564 441187 +225.04282 242563 +227.03664 199273 +235.00748 11147123 "Theoretical m/z 235.007587, Mass diff 0 (0.46 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True" +236.01079 1229978 +237.00444 7034778 +238.00777 782476 +239.00148 1067891 +239.09473 170807 +245.99968 129434 +247.99655 148575 +299.06155 178785 + +NAME: 2,4'-Dichlorodiphenyltrichloroethane +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2336.2 +PRECURSORMZ: 321.92813 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H9Cl5 +INCHIKEY: CVUGPAFCQJIYDT-UHFFFAOYSA-N +INCHI: +SMILES: ClC1=CC=C(C=C1)C(C1=CC=CC=C1Cl)C(Cl)(Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 66 +74.01512 136353 "Theoretical m/z 74.015103, Mass diff 0 (0.24 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False" +75.02296 246773 "Theoretical m/z 75.022928, Mass diff 0 (0.43 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True" +81.52686 99307 +87.02296 170598 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +88.03078 237326 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +95.08556 54098 +96.03386 84142 +98.01511 73628 +99.02293 133347 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +105.01132 139916 +106.00983 68583 +122.99962 112294 "Theoretical m/z 122.999605, Mass diff 0 (0.13 ppm), SMILES *C(*)C=1C=CC=CC1Cl, Annotation [C7H7Cl-3H]+, Rule of HR True" +136.00743 264563 +137.03857 91407 "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5" +138.00446 122629 +139.0542 70798 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +149.0448 101467 +150.04646 108714 +151.05409 63349 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" +162.04633 55993 +163.05417 408080 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" +164.06194 426916 +165.06979 2990469 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +166.07317 423620 +169.96838 74595 +170.97615 83307 "Theoretical m/z 170.976831, Mass diff 0 (0 ppm), Formula C8H5Cl2" +171.96542 60952 +172.97319 85674 +174.04628 144912 +175.05412 119578 "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7" +176.06195 806894 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" +177.06525 219859 +178.07756 124331 +193.0648 55929 +199.03081 961054 "Theoretical m/z 199.030908, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1)C(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True" +200.03867 842271 +201.02788 433569 +202.03577 280363 +203.0389 58632 +210.02304 143105 +211.03131 74063 "Theoretical m/z 211.031453, Mass diff 0 (0 ppm), Formula C14H8Cl" +211.06042 88326 +212.0387 982343 +213.04192 164529 +214.03571 299552 +232.992 56981 "Theoretical m/z 232.992481, Mass diff 0 (0 ppm), Formula C13H7Cl2" +235.00755 5386767 "Theoretical m/z 235.007587, Mass diff 0 (0.16 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True" +236.01086 745878 +237.00452 3435183 +238.00786 476798 +239.00159 583055 +240.00508 74517 +245.9997 865812 +247.00273 174524 +247.99672 583312 +248.99971 114885 +249.99384 103538 +280.96875 119520 "Theoretical m/z 280.968622, Mass diff 0 (0.46 ppm), SMILES *C(*)(Cl)C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H11Cl3-3H]+, Rule of HR True" +281.97662 202429 +282.96576 137895 +283.97366 175790 +284.9628 60788 +285.97092 53943 +315.93722 135226 +317.93433 160217 +319.9313 74795 + + +NAME: 1,2,7,9-Tetrachlorodibenzo-p-dioxin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2339.3 +PRECURSORMZ: 319.89587 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H4Cl4O2 +INCHIKEY: QIKHBBZEUNSCAF-UHFFFAOYSA-N +INCHI: +SMILES: ClC1=CC2=C(OC3=C(Cl)C(Cl)=CC=C3O2)C(Cl)=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 66 +70.07767 2036 +77.03859 6958 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +82.07768 3058 +83.97614 6197 +84.98395 11067 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" +92.06209 4710 +96.98401 13512 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" +97.98249 7298 +99.0227 4665 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +104.06208 6710 +105.06992 5648 +106.07769 2621 +109.10122 2898 +112.97882 2565 "Theoretical m/z 112.979417, Mass diff 0 (0 ppm), Formula C5H2ClO" +114.97585 3986 +115.05426 5949 +121.0647 23604 +124.03071 3694 +131.08556 4713 +146.07253 2568 +150.04442 6189 +157.10101 2073 +157.99173 5469 +159.94757 9133 +160.94627 7867 +166.07744 4011 +167.05536 4300 +169.03456 3674 +173.13238 2633 +184.08829 6706 +192.98012 2529 +193.96837 54233 +194.9959 2409 +195.96542 39275 +196.97511 4054 +197.13187 2283 +207.03224 3611 +207.10199 3165 +208.03175 2517 +220.95566 2357 "Theoretical m/z 220.956095, Mass diff 0 (0 ppm), Formula C11H3Cl2O" +225.04289 13755 +227.92934 4071 +228.93707 5130 "Theoretical m/z 228.937858, Mass diff 0 (0 ppm), Formula C10H4Cl3" +230.93425 12714 +230.9808 2425 +239.17924 2598 +256.93222 52443 "Theoretical m/z 256.932773, Mass diff 0 (0 ppm), Formula C11H4Cl3O" +257.93555 8501 +258.92932 44747 +260.9263 32075 "Theoretical m/z 260.927687, Mass diff 0.001 (0 ppm), Formula C10H4Cl3O2" +262.92346 2084 +268.97861 2141 +282.05096 2501 +283.03036 2806 +284.92712 22368 "Theoretical m/z 284.927143, Mass diff 0 (0.08 ppm), SMILES *C=1C(Cl)=CC=C2OC=3C=C(Cl)C=C(Cl)C3OC12, Annotation [C12H5Cl3O2-H]+, Rule of HR True" +286.92426 21218 +288.92075 6964 +319.89587 68609 "Theoretical m/z 319.895997, Mass diff 0 (0.4 ppm), SMILES ClC=1C=C(Cl)C=2OC3=C(Cl)C(Cl)=CC=C3OC2C1, Annotation [C12H4Cl4O2]+, Rule of HR False" +320.89963 19553 +321.89291 201528 +322.89581 15220 +323.88989 78287 +324.89316 4390 +325.88702 5397 +356.07016 17772 +400.98398 2025 + +NAME: 2,4,4'-Trichlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1905.2 +PRECURSORMZ: 255.96072 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H7Cl3 +INCHIKEY: BZTYNSQSZHARAZ-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC(=CC=C1C2=C(C=C(C=C2)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 40 +74.01511 362321 "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False" +75.02294 807502 "Theoretical m/z 75.022928, Mass diff 0 (0.17 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True" +85.00729 127419 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +86.01508 162282 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +87.02295 136960 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +92.00346 162225 +93.01131 624346 +94.00983 177287 +98.01511 348515 +99.02292 371828 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +109.99179 509319 +110.99031 437917 +122.01505 173550 +123.02289 264199 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" +124.03074 121914 +125.03858 164032 "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5" +149.03853 339675 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5" +150.04633 2123600 +151.05411 1159387 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" +152.05743 136887 +160.00731 174886 +169.0647 381472 +179.06027 251090 +184.00728 147058 +185.01515 189170 "Theoretical m/z 185.015252, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(C(*)=C1)C=2C=CC(Cl)=CC2, Annotation [C12H9Cl-3H]+, Rule of HR True" +186.02295 7140482 +187.02626 968763 +188.01996 2351637 +189.0233 237938 +219.98402 467887 +220.99208 328157 "Theoretical m/z 220.991932, Mass diff 0 (0.67 ppm), SMILES *C1=CC=C(C(Cl)=C1)C=2C=CC(Cl)=CC2, Annotation [C12H8Cl2-H]+, Rule of HR True" +221.98102 380332 +222.98904 230166 +255.96072 10793160 "Theoretical m/z 255.960786, Mass diff 0 (0.26 ppm), SMILES ClC=1C=CC(=CC1)C2=CC=C(Cl)C=C2Cl, Annotation [C12H7Cl3]+, Rule of HR False" +256.96405 1401491 +257.9577 10422625 +258.96109 1264260 +259.95474 3346546 +260.95807 411088 +261.95181 365239 + +NAME: 2,2',4,5,5'-Pentachlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2135 +PRECURSORMZ: 323.88284 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H5Cl5 +INCHIKEY: LAHWLEDBADHJGA-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC(=C(C=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 81 +73.00732 49115 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" +73.04685 53340 +73.51125 59996 +74.01511 165272 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.02298 48845 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +85.00733 94807 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +86.01511 78988 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +91.49956 51376 +92.0035 259166 +92.5052 52327 +93.00208 85932 +96.98405 71619 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" +98.01518 260689 +99.02298 131533 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +107.9762 83899 +108.98404 404978 "Theoretical m/z 108.983957, Mass diff 0 (0.76 ppm), SMILES *C1=CC=C(Cl)C(*)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True" +109.98254 309832 +110.98106 104312 +119.99942 47711 "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10" +121.00726 59211 "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H" +122.01511 204103 +123.02295 133375 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" +126.97234 511145 +127.97086 576667 +128.4725 63082 +128.96938 164455 +131.9762 63983 +137.03868 49392 "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5" +143.95284 77054 +144.45683 45391 +144.95134 157259 +145.45546 54036 +146.01509 188732 +147.02287 185153 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" +148.03073 179377 +149.03859 224942 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5" +157.99167 61544 +161.94116 68060 +162.93964 75797 +163.9382 67183 +181.99173 80837 +182.99957 204808 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl" +184.00738 1189237 +184.9966 49662 +185.01071 197139 +186.0044 413810 +187.00778 48114 +193.96841 54801 +205.92654 60721 +217.96851 416228 +218.97646 315808 "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2" +219.96552 305748 +220.97353 187740 +221.96256 73169 +236.98686 72373 +238.98399 48982 +246.9825 79209 +253.94518 3888313 +254.94844 421478 +255.94218 3700773 +256.9455 395366 +257.93924 1194810 +258.9426 90453 +259.93628 133179 +287.90637 54496 +288.91412 1152832 "Theoretical m/z 288.91399, Mass diff 0 (0.45 ppm), SMILES *C1=CC(Cl)=C(C=C1Cl)C2=CC(Cl)=CC=C2Cl, Annotation [C12H6Cl4-H]+, Rule of HR True" +289.91681 180443 +290.91113 1581260 +291.91388 164712 +292.9082 700410 +293.91098 62132 +294.90521 164324 +323.88284 2519352 "Theoretical m/z 323.882844, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(Cl)C(=C1)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H5Cl5]+, Rule of HR False" +324.8862 253157 +325.87982 4484672 +326.88315 453855 +327.8768 2812167 +328.88016 331733 +329.87387 899687 +330.87717 113344 +331.87085 152004 + +NAME: 2,3',4,4',5-Pentachlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2262.5 +PRECURSORMZ: 323.88257 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H5Cl5 +INCHIKEY: SXZSFWHOSHAKMN-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC(=CC=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 58 +74.01506 121761 "Theoretical m/z 74.015103, Mass diff 0 (0.58 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False" +85.00724 50108 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +86.01505 74621 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +92.00343 189857 +93.00198 69927 +98.01509 182582 +99.02291 88572 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +107.97611 56733 +108.98394 260170 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" +109.98245 208258 +122.015 124258 +123.0228 88868 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" +126.97224 372193 +127.47389 58260 +127.97074 327513 +128.96925 78844 +132.98389 52453 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" +143.95276 68973 +144.9512 101142 +146.01497 87971 +147.0228 119807 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" +148.03061 117157 +149.03848 150431 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5" +162.93951 64638 +181.99155 57645 +182.99936 127651 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl" +184.00722 833968 +185.01054 166521 +186.00423 268578 +203.92932 79849 +205.92633 77316 +217.96829 343836 +218.97614 174083 "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2" +219.96532 244678 +220.97337 115430 +221.96231 54197 +236.98679 89669 +246.98233 69443 +253.94498 2202976 +254.94827 311280 +255.94197 1979242 +256.94528 280347 +257.93903 611890 +258.94235 83724 +259.93622 52433 +287.90594 47028 +289.90302 131453 +290.91144 53359 +291.91907 91471 +323.88257 2916298 "Theoretical m/z 323.882844, Mass diff 0 (0.85 ppm), SMILES ClC=1C=CC(=CC1)C2=CC(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False" +324.88596 383362 +325.87955 4664260 +326.88287 585781 +327.87649 2744785 +328.87982 371195 +329.87357 928666 +330.8768 124664 +331.87054 133304 + +NAME: 2,2',3,4,4',5'-Hexachlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2356.3 +PRECURSORMZ: 357.84372 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H4Cl6 +INCHIKEY: RPUMZMSNLZHIGZ-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC(=C(C(=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 94 +73.04677 37322 +74.01508 72012 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +83.97615 65446 +85.00729 78595 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +86.01507 66445 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +90.49171 37211 +91.05424 37488 +91.49025 34765 +98.01511 172025 +107.97614 49246 +108.48 59586 +108.98397 318358 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" +109.47859 71962 +109.98247 259236 +119.97612 55278 +120.98383 37309 "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl" +121.00719 64004 "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H" +122.01503 147119 +123.02286 50120 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" +125.96446 166625 +126.96297 137117 +127.96152 53454 +131.97612 90947 +132.98392 99028 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" +137.03859 34213 "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5" +143.95274 477648 +144.45442 39984 +144.95125 623040 +144.98379 36440 "Theoretical m/z 144.984503, Mass diff 0 (0 ppm), Formula C9H2Cl" +145.45291 63006 +145.94977 266997 +146.015 149023 +146.45143 35546 +146.94829 47659 +147.02281 93557 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" +148.03059 101898 +149.04475 43584 +156.98378 37056 "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl" +157.99165 61243 +161.43738 36083 +161.93176 63881 +162.43587 58508 +170.99942 34702 "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl" +179.92001 102524 +180.91856 121919 +180.96053 40100 "Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2" +181.91713 37788 +181.99161 246728 +182.9994 191896 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl" +183.98871 96091 +184.99641 39095 +203.92938 41978 +204.91838 34124 "Theoretical m/z 204.914536, Mass diff -0.004 (0 ppm), Formula C5H5Cl4" +215.95274 40255 +216.96054 91272 "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2" +217.96837 1054255 +218.97166 204929 +219.96539 671639 +220.96874 80982 +221.96242 111605 +225.0428 37277 +227.92924 48760 +229.92635 43381 +237.89034 38952 +239.8875 62659 +251.92935 229459 +252.93759 212847 +253.92645 220901 +254.93457 204139 +256.93176 63527 +287.9061 2293216 +288.90939 308496 +289.90311 2906178 +290.90637 378323 +291.90015 1211029 +292.90338 182757 +293.89722 304835 +294.90036 38263 +322.87479 486244 "Theoretical m/z 322.875019, Mass diff 0 (0.71 ppm), SMILES *C=1C=C(Cl)C(=CC1Cl)C=2C=CC(Cl)=C(Cl)C2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True" +323.87903 84400 +324.87183 781733 +325.87616 58304 +326.86887 491506 +327.87302 57032 +328.86588 149591 +357.84372 1755078 "Theoretical m/z 357.843873, Mass diff 0 (0.43 ppm), SMILES ClC=1C=CC(=C(Cl)C1Cl)C2=CC(Cl)=C(Cl)C=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False" +358.84705 227966 +359.84067 3308778 +360.84402 427879 +361.83768 2589457 +362.8411 338154 +363.83466 1091533 +364.83798 147240 +365.8316 254076 + +NAME: 2,2',4,4',5,5'-Hexachlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2293.5 +PRECURSORMZ: 367.8283 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H4Cl6 +INCHIKEY: MVWHGTYKUMDIHL-UHFFFAOYSA-N +INCHI: +SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 118 +73.00729 49024 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" +73.04681 57476 +73.5112 29476 +74.01509 67967 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +83.97617 56218 +85.00727 64327 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +86.0151 55344 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +90.49173 44002 +90.99567 32472 +91.05427 27277 +91.49959 30919 +96.98402 30930 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" +98.01512 133004 +99.02289 39595 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +107.97611 84343 +108.48003 50116 +108.98398 298489 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" +109.48566 54479 +109.9825 215494 +110.98105 61171 +119.97614 49388 +120.98393 29741 "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl" +121.00719 51469 "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H" +122.01508 119989 +123.02285 49211 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" +125.96448 145901 +126.96298 139985 +127.96149 45906 +131.97614 77638 +132.98392 81237 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" +133.97311 43869 +134.98088 36438 +137.03854 32557 "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5" +143.95279 426571 +144.45441 46231 +144.95128 518072 +144.98401 28770 "Theoretical m/z 144.984503, Mass diff 0 (0 ppm), Formula C9H2Cl" +145.45294 59909 +145.9498 375499 +146.01502 146001 +146.4514 27963 +146.94827 51493 +147.02286 155576 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" +148.03067 82838 +149.04477 38976 +155.97597 38072 +156.98386 37017 "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl" +157.99165 46142 +160.93318 31362 +161.43715 39863 +161.9317 55568 +162.43587 60388 +162.93028 40911 +163.43442 39603 +168.98369 38898 "Theoretical m/z 168.984503, Mass diff 0 (0 ppm), Formula C11H2Cl" +170.99942 33348 "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl" +178.92154 37180 "Theoretical m/z 178.921665, Mass diff 0 (0.7 ppm), SMILES *C=1C=C(Cl)C(Cl)=CC1Cl, Annotation [C6H3Cl3-H]+, Rule of HR True" +179.9201 61517 +180.91866 105500 +180.96054 47535 "Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2" +181.91719 31389 +181.99167 171559 +182.99937 165339 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl" +183.98871 80929 +184.99661 45156 +191.95267 32998 +193.94952 25740 +201.01007 28268 +203.92946 46036 +204.91864 27706 +205.92651 44218 +215.9528 32365 +216.96065 79414 "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2" +217.96841 914005 +218.97163 174850 +219.96542 573949 +220.96875 82699 +221.96249 94643 +225.04279 34534 +227.9294 34191 +229.92654 34162 +234.97116 27562 +237.8904 26616 +239.88756 32340 +251.92949 188559 +252.93764 185949 +253.9265 225013 +254.93463 178664 +255.92358 91846 +256.93185 63653 +270.94806 36967 +272.94516 26749 +280.94339 29758 +287.90616 1931071 +288.90942 262630 +289.90314 2492554 +290.90637 318058 +291.90021 1180105 +292.90341 148383 +293.89728 267800 +294.90008 29057 +322.87488 566478 "Theoretical m/z 322.875019, Mass diff 0 (0.43 ppm), SMILES *C=1C=C(C(Cl)=CC1Cl)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True" +323.87881 99462 +324.87186 932705 +325.87595 121902 +326.8689 579577 +327.87176 72427 +328.86597 185670 +330.86307 28803 +357.84375 1294426 "Theoretical m/z 357.843873, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(=CC1Cl)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H4Cl6]+, Rule of HR False" +358.84711 162895 +359.84073 2498988 +360.84415 310415 +361.83774 1928409 +362.8411 245951 +363.83472 820674 +364.83807 103641 +365.8316 195654 + +NAME: 2,2',3,4,4',5,5'-Heptachlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2504.8 +PRECURSORMZ: 391.80481 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H3Cl7 +INCHIKEY: WBHQEUPUMONIKF-UHFFFAOYSA-N +INCHI: +SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 122 +73.00728 35826 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" +73.0468 39971 +74.01507 30362 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +83.97613 42210 +85.00726 39218 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +86.01507 36870 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +89.98776 40502 +90.49173 45364 +90.99559 27944 +91.05424 30969 +95.9761 22043 +97.00721 20897 "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H" +98.01511 61238 +106.94494 23188 "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2" +107.47217 27740 +107.97608 102915 +108.47995 57727 +108.98386 33828 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" +109.00729 67820 "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H" +110.0151 58007 +117.9371 21693 +119.9761 44531 +119.99937 54729 "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10" +121.00717 34394 "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H" +122.01507 72476 +125.46052 34042 +125.96443 203426 +126.45897 55841 +126.96295 200972 +127.46461 34183 +127.96147 56168 +130.94495 26910 "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2" +131.9761 86933 +132.98379 60059 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" +133.97319 34141 +141.9371 26207 +142.94493 112323 "Theoretical m/z 142.944986, Mass diff 0 (0.39 ppm), SMILES *C=1C=C(*)C(Cl)=CC1Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True" +143.94345 129582 +143.976 29648 +144.94194 57527 +146.01498 170141 +147.02278 73125 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" +155.97597 41708 +156.98387 30091 "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl" +157.97296 26358 +160.93321 275102 +161.43491 39307 +161.93175 455646 +162.43341 49854 +162.93027 222075 +163.43188 35040 +163.92874 87935 +166.94495 27256 "Theoretical m/z 166.94553, Mass diff 0 (0 ppm), Formula C8HCl2" +167.9761 40242 +168.94196 23075 +178.41779 25465 +178.91216 42363 +179.41618 34941 +179.91072 44525 +179.97597 100996 +180.41473 45014 +180.98386 75325 "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl" +181.99155 179822 +182.99496 33027 +191.95273 42602 +193.94974 25912 +195.9019 31066 +196.90054 74280 +197.89903 56754 +198.89754 38073 +203.92952 26883 +204.96051 26554 "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2" +206.9763 20614 +214.92139 24094 "Theoretical m/z 214.922208, Mass diff 0 (0 ppm), Formula C9H2Cl3" +215.95273 137657 +216.96066 114687 "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2" +217.94974 119056 +218.95775 78085 +219.94693 30079 +237.8904 20626 +251.92937 726661 +252.93256 139554 +253.92639 717337 +254.92966 96889 +255.92346 195870 +256.92676 31453 +261.89026 21240 +263.88751 32346 +285.89047 103154 +286.89841 153754 "Theoretical m/z 286.898886, Mass diff 0 (0 ppm), Formula C12H3Cl4" +287.88745 151855 +288.89545 191413 +289.88464 85894 +290.89255 94385 +291.90131 37011 +321.86694 1209727 +322.87012 160656 +323.86392 1933824 +324.8671 247500 +325.86096 1138098 +326.8641 153575 +327.85797 360189 +328.86121 50951 +329.85492 25574 +356.83578 309802 "Theoretical m/z 356.836048, Mass diff 0 (0.75 ppm), SMILES *C=1C=C(C(Cl)=CC1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True" +357.84088 47489 +358.83282 517099 +359.83777 90974 +360.82986 440087 +361.83398 69329 +362.82694 180250 +363.83026 22548 +364.82376 28817 +391.80481 803866 "Theoretical m/z 391.804902, Mass diff 0 (0.23 ppm), SMILES ClC=1C=C(Cl)C(=CC1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H3Cl7]+, Rule of HR False" +392.80817 104528 +393.80167 1690056 +394.80502 232676 +395.79871 1517478 +396.80212 216255 +397.79572 817244 +398.79916 119227 +399.79269 220494 + +NAME: 2,2',5,5'-Tetrachlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1967.4 +PRECURSORMZ: 289.92169 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H6Cl4 +INCHIKEY: HCWZEPKLWVAEOV-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC(=C(C=C1Cl)C2=C(C=CC(=C2)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 70 +72.98392 71693 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" +73.0468 80242 +74.01507 336544 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.02293 367713 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +85.00728 138714 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +86.01507 161851 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +87.0229 93097 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +92.00343 567988 +92.50509 85530 +93.00199 198648 +96.98392 115879 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" +98.01507 404479 +99.02289 308638 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +106.51041 78043 +108.98396 201972 "Theoretical m/z 108.983957, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(Cl)C(*)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True" +109.99176 853173 +110.49343 97244 +110.99026 579734 +111.98881 85321 +122.01504 252879 +123.02286 360572 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" +124.0307 133618 +126.97225 267640 +127.47623 73300 +127.97077 254758 +128.4747 72290 +128.96934 80746 +135.02289 83372 "Theoretical m/z 135.023475, Mass diff 0 (0 ppm), Formula C11H3" +144.96051 112378 "Theoretical m/z 144.960636, Mass diff 0 (0.87 ppm), SMILES *C1=CC(Cl)=CC=C1Cl, Annotation [C6H4Cl2-H]+, Rule of HR True" +145.95906 116038 +146.01498 100325 +146.99942 129562 "Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl" +147.02281 222398 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" +148.03059 135381 +149.03848 557144 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5" +150.04626 1694279 +151.04958 235049 +158.99947 82437 "Theoretical m/z 159.000153, Mass diff 0 (0 ppm), Formula C10H4Cl" +160.00728 74173 +169.96825 89886 +184.00725 795416 +185.01506 544444 "Theoretical m/z 185.015803, Mass diff 0 (0 ppm), Formula C12H6Cl" +186.00429 337156 +187.01213 154308 +193.96826 82187 +203.02562 305147 +205.02272 95630 +213.02127 202593 +219.98395 7135788 +220.98724 927331 +221.98093 4612360 +222.98428 591045 +223.97798 763507 +224.98137 92759 +253.94502 129445 +254.95282 3046484 "Theoretical m/z 254.952961, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(Cl)C(=C1)C=2C=C(Cl)C=CC2Cl, Annotation [C12H7Cl3-H]+, Rule of HR True" +255.95593 477836 +256.94983 2943332 +257.95288 384284 +258.94696 913976 +259.94989 106619 +260.94409 100056 +289.92169 4850866 "Theoretical m/z 289.921815, Mass diff 0 (0.43 ppm), SMILES ClC1=CC=C(Cl)C(=C1)C=2C=C(Cl)C=CC2Cl, Annotation [C12H6Cl4]+, Rule of HR False" +290.92505 625450 +291.91867 6226534 +292.92203 807667 +293.91571 2993889 +294.91898 378662 +295.91266 648459 +296.91586 79360 + + +NAME: 2,3',4,6-Tetrachlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1958 +PRECURSORMZ: 289.92172 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H6Cl4 +INCHIKEY: CKUBKYSLNCKBOI-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC(=CC(=C1)Cl)C2=C(C=C(C=C2Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 61 +74.01507 168854 "Theoretical m/z 74.015103, Mass diff 0 (0.44 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False" +75.02292 192552 "Theoretical m/z 75.022928, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-3H]+, Rule of HR True" +85.00725 77142 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +86.01504 81705 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +87.02292 61389 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +92.00343 345697 +93.00201 111447 +96.98399 67706 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" +98.01508 239063 +99.02291 155481 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +108.98396 127841 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" +109.99177 414078 +110.99027 278224 +111.02286 62866 "Theoretical m/z 111.023475, Mass diff 0 (0 ppm), Formula C9H3" +121.02834 84986 +122.01504 148529 +123.02286 210108 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" +124.03072 54174 +126.97225 181145 +127.47397 57521 +127.97076 165187 +128.9693 58802 +146.015 98418 +147.0228 89928 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" +147.06548 86753 +148.03066 69753 +149.02322 1010868 +150.04628 971692 +151.04956 137323 +160.0072 56012 +177.09088 57300 +182.99928 55799 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl" +184.00726 527912 +185.01514 327636 "Theoretical m/z 185.015803, Mass diff 0 (0 ppm), Formula C12H6Cl" +186.00426 222024 +187.01215 91797 +193.9682 60086 +203.02564 159382 +205.02277 57946 +205.08565 57595 +213.02129 110882 +218.97629 61407 "Theoretical m/z 218.976281, Mass diff 0 (0.04 ppm), SMILES *C=1C=CC=C(C1)C2=C(*)C=C(Cl)C=C2Cl, Annotation [C12H8Cl2-3H]+, Rule of HR True" +219.98398 3719134 +220.98724 579427 +221.98097 2286110 +222.98425 322337 +223.97798 390997 +253.94499 148375 +254.95299 329668 "Theoretical m/z 254.952961, Mass diff 0 (0.12 ppm), SMILES *C=1C=CC=C(C1)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H7Cl3-H]+, Rule of HR True" +255.94209 187557 +256.94998 349915 +257.9393 94393 +258.94702 103314 +289.92172 4329966 "Theoretical m/z 289.921815, Mass diff 0 (0.33 ppm), SMILES ClC=1C=CC=C(C1)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H6Cl4]+, Rule of HR False" +290.92511 612410 +291.9187 5407150 +292.92203 783945 +293.91571 2553950 +294.91888 377218 +295.91263 535235 +296.91598 73875 + +NAME: 2,3',5',6-Tetrachlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1964.7 +PRECURSORMZ: 289.92172 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H6Cl4 +INCHIKEY: HDULUCZRGGWTMZ-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC(=C(C(=C1)Cl)C2=CC(=CC(=C2)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 51 +74.01507 4419034 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.02293 6029389 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +85.00727 2330167 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +86.01507 2539083 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +92.00343 10022139 +93.00198 3206603 +98.01509 7002333 +99.02289 5541008 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +108.98393 1858136 "Theoretical m/z 108.983957, Mass diff 0 (0.24 ppm), SMILES *C1=CC=CC(Cl)=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True" +109.99176 9472445 +110.99026 7249389 +122.01502 2568782 +123.02285 6152980 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" +126.97224 4695100 +127.47616 1590950 +127.97076 4936486 +128.47467 1699812 +144.9839 1557854 "Theoretical m/z 144.984503, Mass diff 0 (0 ppm), Formula C9H2Cl" +146.01492 1600908 +146.99951 1744582 "Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl" +147.0228 3618044 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" +148.03066 2657064 +149.03845 9980351 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5" +150.04626 28800946 +151.04962 2782250 +169.96837 1575990 +184.00726 15267581 +185.01498 10438484 "Theoretical m/z 185.015803, Mass diff 0 (0 ppm), Formula C12H6Cl" +186.0043 6247950 +187.01201 3361732 +203.02566 2998792 +219.98396 114490120 +220.98727 15845796 +221.98094 75084184 +222.98424 10050279 +223.97798 12443963 +224.98134 1557077 +253.94496 3163522 +254.9529 17607464 "Theoretical m/z 254.952961, Mass diff 0 (0.24 ppm), SMILES *C1=CC=CC(Cl)=C1C=2C=C(Cl)C=C(Cl)C2, Annotation [C12H7Cl3-H]+, Rule of HR True" +255.94205 5443356 +256.94998 17173664 +257.95276 3018352 +258.94696 5393340 +289.92172 122066280 "Theoretical m/z 289.921815, Mass diff 0 (0.33 ppm), SMILES ClC=1C=C(Cl)C=C(C1)C=2C(Cl)=CC=CC2Cl, Annotation [C12H6Cl4]+, Rule of HR False" +290.92508 15353658 +291.9187 154295952 +292.92203 20451212 +293.91568 61936836 +294.91894 9001801 +295.91263 11631765 +296.91598 1904012 + +NAME: 2,2',3,4',5-Pentachlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2134.2 +PRECURSORMZ: 323.88272 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H5Cl5 +INCHIKEY: SUOAMBOBSWRMNQ-UHFFFAOYSA-N +INCHI: +SMILES: ClC1=CC(Cl)=C(C=C1)C1=C(Cl)C(Cl)=CC(Cl)=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 89 +73.00729 1413012 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" +73.5112 828937 +74.0151 2308691 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.02293 862082 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +83.97614 948542 +85.00729 1343116 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +86.01511 1285818 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +91.49956 828504 +92.00346 4153861 +92.50514 619015 +93.00204 1172871 +96.98399 1005127 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" +98.01511 3613357 +99.02293 1828363 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +107.97612 1159370 +108.98399 5734263 "Theoretical m/z 108.983957, Mass diff 0 (0.31 ppm), SMILES *C1=CC=C(*)C(Cl)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True" +109.48568 742034 +109.98249 4221164 +110.981 1390199 +119.97619 789206 +120.98395 882507 "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl" +122.01507 3084588 +123.02289 2629704 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" +124.03074 616613 +126.97229 8263970 +127.47397 1095289 +127.9708 8049811 +128.47246 890525 +128.96932 2529931 +131.97607 880075 +132.98396 1166189 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" +134.01502 785739 +134.981 694237 +137.03859 789862 "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5" +143.95277 1944843 +144.45679 667913 +144.95129 2619597 +145.45532 834756 +145.94984 1074221 +146.01508 3121011 +147.02284 2908670 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" +148.03067 2710110 +149.0385 3709466 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5" +157.99167 883768 +158.9995 623553 "Theoretical m/z 159.000153, Mass diff 0 (0 ppm), Formula C10H4Cl" +162.93959 939836 +163.93811 645968 +181.99165 1207834 +182.99951 3261786 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl" +184.00729 18871096 +185.01062 3407926 +186.00435 6227024 +187.00768 727016 +193.96832 875071 +205.92641 584848 +217.96838 6022010 +218.9764 5208298 "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2" +219.96542 4627166 +220.97346 3082795 +221.96242 1099147 +222.97046 618837 +236.98692 1136109 +238.98372 682602 +246.98245 1204291 +248.97952 815047 +253.94508 57280164 +254.94836 7761293 +255.94206 55440044 +256.9454 7009622 +257.93912 17478932 +258.94244 2150148 +259.93622 2007112 +287.90591 785468 +288.914 23386100 "Theoretical m/z 288.91399, Mass diff 0 (0.04 ppm), SMILES *C1=C(Cl)C=C(Cl)C=C1C=2C=CC(Cl)=CC2Cl, Annotation [C12H6Cl4-H]+, Rule of HR True" +289.9169 3832980 +290.91101 29685224 +291.91394 4005193 +292.90805 14183492 +293.9111 1775306 +294.90497 2984590 +323.88272 35021692 "Theoretical m/z 323.882844, Mass diff 0 (0.38 ppm), SMILES ClC=1C=CC(=C(Cl)C1)C2=CC(Cl)=CC(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False" +324.88605 4293714 +325.87967 55625832 +326.883 7154100 +327.87665 34696428 +328.87997 4499654 +329.87372 11441034 +330.87711 1418243 +331.87076 1811195 + +NAME: 2,3,3',4,5-Pentachlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2258.7 +PRECURSORMZ: 323.88266 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H5Cl5 +INCHIKEY: BQENMISTWGTJIJ-UHFFFAOYSA-N +INCHI: +SMILES: ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 58 +74.01507 1480924 "Theoretical m/z 74.015103, Mass diff 0 (0.44 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False" +75.02294 969196 "Theoretical m/z 75.022928, Mass diff 0 (0.17 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-3H]+, Rule of HR True" +85.00728 921775 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +86.01508 788128 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +92.00344 3230023 +93.00199 968051 +98.01511 2377935 +99.0229 1229602 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +107.97609 1234356 +108.98396 4200307 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" +109.98248 3404975 +122.01504 2039627 +123.02287 1803384 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" +126.97226 5951016 +127.97076 5522212 +128.47243 704096 +128.96927 1830038 +131.97609 1113315 +132.9839 900849 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" +143.95276 2042551 +144.95128 2883706 +145.94977 1107744 +146.01503 2175366 +147.0228 1674502 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" +148.03064 1605556 +149.0385 3296970 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5" +182.99945 2475054 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl" +184.00726 15100134 +184.99654 711499 +185.0106 2250271 +186.00429 4730404 +193.9682 768854 +217.96837 5214658 +218.97638 3481540 "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2" +219.96535 4231638 +220.9735 2006493 +236.98671 956661 +246.98244 932084 +253.94501 38403068 +254.9483 5545256 +255.94203 36823152 +256.94534 3474397 +257.93909 11322146 +258.94244 1595360 +259.93619 1010009 +287.9061 1353893 +288.91422 1334546 +289.90314 1845523 +290.91119 1870134 +323.88266 43504888 "Theoretical m/z 323.882844, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=C(C1)C2=CC(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False" +324.88602 3190552 +325.87961 69130656 +326.88296 5999174 +327.87656 43809764 +328.87994 5217890 +329.87363 13903349 +330.87698 1536312 +331.87064 2172725 + +NAME: 3,3',4,5,5'-Pentachlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2316.2 +PRECURSORMZ: 323.88278 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H5Cl5 +INCHIKEY: MXVAYAXIPRGORY-UHFFFAOYSA-N +INCHI: +SMILES: ClC1=CC(=CC(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 59 +73.00732 876875 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" +74.01511 2011304 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +83.97617 860068 +85.00729 1040532 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +86.0151 1022134 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +92.00346 3116206 +93.00201 1008347 +98.01513 2732094 +99.02295 1703694 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +107.97613 934995 +108.98399 4744768 "Theoretical m/z 108.983957, Mass diff 0 (0.31 ppm), SMILES *C=1C=C(*)C=C(Cl)C1, Annotation [C6H5Cl-3H]+, Rule of HR True" +109.9825 3377600 +110.98101 1075884 +122.0151 1821010 +123.02293 1686068 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" +126.9723 6111749 +127.47396 862206 +127.97081 5795984 +128.96933 1829834 +132.98396 949485 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" +143.95281 1700985 +144.95132 2217990 +145.94981 882647 +146.01504 1415864 +147.02287 1890160 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" +148.03068 1831282 +149.03856 2685573 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5" +162.93965 883833 +181.99164 899784 +182.99953 2628383 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl" +184.00734 13264301 +185.01067 2448793 +186.00436 4226800 +217.96843 5755302 +218.97649 3884486 "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2" +219.96545 4241614 +220.97359 2342590 +221.96252 1004010 +236.98683 1022114 +246.98244 1003759 +253.9451 34761116 +254.94846 4932495 +255.94211 33294622 +256.94546 4374900 +257.93915 10524256 +258.9426 1364412 +259.93628 1144513 +287.90622 1272897 +289.9032 1959947 +291.90027 1307598 +323.88278 47302104 "Theoretical m/z 323.882844, Mass diff 0 (0.2 ppm), SMILES ClC=1C=C(Cl)C=C(C1)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H5Cl5]+, Rule of HR False" +324.88611 6032019 +325.87973 75422216 +326.88306 9608936 +327.87665 47349400 +328.88004 6017132 +329.87369 15151001 +330.87704 1884597 +331.87082 2327663 + +NAME: 2,3',4,4',5',6-Hexachlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2305.4 +PRECURSORMZ: 357.84381 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H4Cl6 +INCHIKEY: PITHIPNORFGJPI-UHFFFAOYSA-N +INCHI: +SMILES: ClC1=CC(Cl)=C(C(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 92 +73.0073 1335048 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" +73.51123 663367 +74.01509 1204484 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +83.97615 998969 +85.0073 968546 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +86.01511 936857 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +90.49174 938040 +90.99562 645830 +96.98392 624273 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" +98.01512 2406776 +99.0229 635152 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +107.97614 1442993 +108.48004 1052114 +108.98399 4852882 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" +109.48563 1050958 +109.9825 3702698 +110.98102 955794 +119.99947 774392 "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10" +121.0073 840742 "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H" +122.01508 2094049 +123.02284 876160 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" +125.96446 2576642 +126.96302 2626334 +127.96146 787590 +131.97607 1444228 +132.98396 1355399 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" +133.97305 811757 +134.98096 660191 +143.95281 6949772 +144.45444 783555 +144.95129 8602262 +145.45294 1003153 +145.94981 6544343 +146.015 2706630 +146.94833 1072226 +147.02284 3247631 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" +148.03064 1428140 +157.99167 880584 +161.43727 1004084 +161.93185 812571 +162.43571 1630895 +162.93036 647704 +163.43433 1031423 +168.96046 708801 "Theoretical m/z 168.96118, Mass diff 0 (0 ppm), Formula C8H3Cl2" +179.9201 936038 +180.91864 1703436 +180.98376 924600 "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl" +181.99162 3164480 +182.9994 3298858 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl" +183.98872 1449937 +184.99651 991955 +203.92941 801798 +205.92648 847739 +215.9528 576653 +216.96071 1801653 "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2" +217.96841 15290175 +218.95776 1132590 +218.97171 3016501 +219.96544 9521972 +220.96875 1373041 +221.96251 1576848 +227.92937 662560 +229.92647 597331 +251.92946 3722046 +252.93759 3722838 "Theoretical m/z 252.937858, Mass diff 0 (0 ppm), Formula C12H4Cl3" +253.92647 4167814 +254.9346 3586176 +255.92349 1614014 +256.9317 1169147 +287.90616 31820882 +288.90948 4399560 +289.90314 40485136 +290.90652 5437886 +291.90018 19605134 +292.9035 2509861 +293.89728 4191456 +322.87485 2923034 "Theoretical m/z 322.875019, Mass diff 0 (0.52 ppm), SMILES *C1=CC(=CC(Cl)=C1Cl)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True" +323.86426 1060358 +324.87192 4496002 +325.88031 1103428 +326.86893 2946534 +328.86588 924025 +357.84381 29869508 "Theoretical m/z 357.843873, Mass diff 0 (0.18 ppm), SMILES ClC1=CC(Cl)=C(C(Cl)=C1)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H4Cl6]+, Rule of HR False" +358.84717 3866049 +359.84076 57028544 +360.84412 7236262 +361.83771 44783812 +362.84116 5676280 +363.83475 18634246 +364.83789 2427742 +365.8316 4302496 +366.83496 572278 + +NAME: 2,3,3',4,5,6-Hexachlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2357.8 +PRECURSORMZ: 357.84369 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H4Cl6 +INCHIKEY: JHJMZCXLJXRCHK-UHFFFAOYSA-N +INCHI: +SMILES: ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 104 +73.00728 251454 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" +74.01508 366070 "Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False" +75.02293 367961 "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-3H]+, Rule of HR True" +83.97616 294491 +85.00725 418892 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +91.49953 283128 +97.00732 392521 "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H" +98.01509 281507 +99.0229 311640 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +107.97608 369111 +108.98394 2181578 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" +109.48558 387763 +109.98245 1440639 +117.93705 337337 +119.9761 662423 +121.00717 360073 "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H" +122.01502 771255 +125.96442 1266073 +126.4661 469269 +126.96294 1219177 +127.46696 284794 +127.96144 370956 +130.94495 291081 "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2" +131.97609 1442170 +132.98392 280461 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" +133.97316 427863 +137.03851 291538 "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5" +140.90581 244690 "Theoretical m/z 140.906558, Mass diff 0 (0 ppm), Formula C3Cl3" +141.93709 752446 +142.94496 411002 "Theoretical m/z 142.94553, Mass diff 0 (0 ppm), Formula C6HCl2" +143.95274 3565736 +144.45436 410113 +144.95126 3051477 +145.4529 489107 +145.94975 2040617 +146.01498 660408 +146.94827 302051 +147.02278 1216762 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" +148.03061 1193733 +155.976 686115 +156.98384 241009 "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl" +160.9332 479063 +161.43729 318829 +161.93172 885015 +162.43593 434564 +162.93028 514086 +163.43434 281251 +165.937 240996 +166.94475 296857 "Theoretical m/z 166.94553, Mass diff 0 (0 ppm), Formula C8HCl2" +178.92156 572332 "Theoretical m/z 178.922208, Mass diff 0 (0 ppm), Formula C6H2Cl3" +179.92006 424405 +180.91855 279969 +181.99159 636678 +182.9994 1461336 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl" +183.98869 498377 +184.99644 448225 +193.96831 312512 +201.91365 313873 +216.96062 658632 "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2" +217.96834 8389829 +218.95766 336845 +218.97162 1529098 +219.96535 5302854 +220.96874 812624 +221.96239 939484 +225.91354 407466 +227.91072 344461 +238.87964 396996 "Theoretical m/z 238.875564, Mass diff -0.005 (0 ppm), Formula C5H4Cl5" +250.87978 263145 "Theoretical m/z 250.875564, Mass diff -0.005 (0 ppm), Formula C6H4Cl5" +251.92937 1710636 +252.93752 1529643 +253.92641 1861917 +254.93452 1343625 +255.92345 771049 +256.93155 451566 +263.8877 253133 +273.84851 239282 +286.89822 293085 "Theoretical m/z 286.89834, Mass diff 0 (0.42 ppm), SMILES *C=1C(*)=C(C(Cl)=C(Cl)C1Cl)C2=CC=CC(Cl)=C2, Annotation [C12H6Cl4-3H]+, Rule of HR True" +287.90607 15321887 +288.90939 2391700 +289.90305 19137548 +290.9064 2805571 +291.90012 8967636 +292.90341 1243676 +293.89719 1968694 +294.90045 260167 +321.86688 456940 +322.87491 830664 "Theoretical m/z 322.875019, Mass diff 0 (0.34 ppm), SMILES *C=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1C2=CC=CC(Cl)=C2, Annotation [C12H5Cl5-H]+, Rule of HR True" +323.86408 1063280 +324.87186 1337288 +325.87997 909981 +326.8689 909766 +327.87738 399537 +328.86572 300288 +357.84369 12992713 "Theoretical m/z 357.843873, Mass diff 0 (0.51 ppm), SMILES ClC=1C=CC=C(C1)C2=C(Cl)C(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False" +358.84708 1856743 +359.84064 23564186 +360.84399 3399987 +361.83758 18467184 +362.841 2580178 +363.8346 7369355 +364.83792 1125528 +365.83151 1612944 +366.83478 258171 + +NAME: 2,3,3',4',5',6-Hexachlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2356.1 +PRECURSORMZ: 357.84381 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H4Cl6 +INCHIKEY: HAZQOLYHFUUJJN-UHFFFAOYSA-N +INCHI: +SMILES: ClC1=CC=C(Cl)C(=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 97 +73.00728 2001439 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" +73.5112 888113 +74.0151 1842665 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +83.97616 1526535 +85.00728 1628015 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +86.01511 1366227 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +90.49174 1248544 +90.99564 830658 +91.49023 894521 +97.00726 917867 "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H" +98.01511 3617165 +99.02293 870585 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +107.9761 2254180 +108.48005 1358138 +108.984 7655590 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" +109.4786 1433628 +109.98252 5312850 +110.981 1364056 +119.97611 1175901 +121.00717 1206170 "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H" +122.01506 3341147 +123.0229 1207866 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" +125.96448 4264626 +126.963 3894158 +127.96148 1312804 +131.97615 2122677 +132.98395 2094210 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" +133.97311 1194141 +134.981 1058660 +143.95281 9675491 +144.45444 1069360 +144.95131 12390048 +145.45296 1478164 +145.9498 9017158 +146.01502 3783948 +146.94832 1226440 +147.02284 4203972 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" +148.03068 2326924 +155.97601 847179 +156.98384 888677 "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl" +157.99176 1209532 +160.9332 1034838 +161.43747 884724 +161.93181 1728172 +162.4357 1288316 +162.93034 1094655 +163.43446 823267 +168.9418 1008663 +178.92152 917980 "Theoretical m/z 178.921665, Mass diff 0 (0.81 ppm), SMILES *C=1C(Cl)=CC=C(Cl)C1Cl, Annotation [C6H3Cl3-H]+, Rule of HR True" +179.92004 2443621 +180.91858 3005291 +180.96042 1552710 "Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2" +181.9171 899890 +181.99164 4571687 +182.9994 5260609 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl" +183.98871 1973912 +184.99644 1452372 +204.96062 874804 "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2" +205.92647 841973 +215.95279 1051354 +216.96068 2733484 "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2" +217.9684 22377460 +218.95779 1576934 +218.97174 4294898 +219.96542 14193202 +220.96875 2031920 +221.96251 2304943 +227.92946 916763 +229.9265 891234 +251.92946 5269947 +252.93761 5308805 "Theoretical m/z 252.937858, Mass diff 0 (0 ppm), Formula C12H4Cl3" +253.92647 5806923 +254.93456 5061928 +255.92364 2290014 +256.93173 1722982 +287.90616 45088884 +288.90945 6196442 +289.90314 59052752 +290.90646 7574166 +291.90018 28169676 +292.90353 3448884 +293.89725 5903061 +322.87488 3360516 "Theoretical m/z 322.875019, Mass diff 0 (0.43 ppm), SMILES *C1=CC=C(Cl)C(=C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H5Cl5-H]+, Rule of HR True" +323.86414 1393039 +324.87201 5498215 +325.88 1072410 +326.86902 3467760 +328.86612 1026676 +357.84381 42607844 "Theoretical m/z 357.843873, Mass diff 0 (0.18 ppm), SMILES ClC1=CC=C(Cl)C(=C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H4Cl6]+, Rule of HR False" +358.84717 5473458 +359.84076 82236640 +360.84412 9960571 +361.83771 65406020 +362.8411 8307757 +363.83472 27444266 +364.83804 3473612 +365.83157 6450292 + +NAME: 2,3,3',4',5,6-Hexachlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2360.8 +PRECURSORMZ: 357.84372 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H4Cl6 +INCHIKEY: ZAGRQXMWMRUYRB-UHFFFAOYSA-N +INCHI: +SMILES: ClC1=CC=C(C=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 64 +73.00726 154588 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" +73.51115 91322 +74.01509 134361 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +83.97617 98881 +85.00727 170146 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +86.01511 102755 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +90.49174 89333 +98.01509 225434 +107.9761 167810 +108.98396 759054 "Theoretical m/z 108.983957, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C(Cl)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True" +109.47864 122336 +109.98246 518143 +110.98093 103489 +122.01506 144111 +125.96446 384918 +126.96297 218407 +127.9615 97388 +132.98395 173538 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" +133.97313 114920 +134.98091 80850 +143.95276 815390 +144.95126 946592 +145.45296 135219 +145.94977 711756 +146.01497 302571 +146.94824 145203 +147.02278 427874 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" +148.03062 155194 +155.976 94804 +156.98393 95909 "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl" +161.93175 198254 +179.92004 163013 +180.91862 247130 +180.98372 123165 "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl" +181.99158 243818 +182.9994 485271 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl" +215.95264 95630 +216.96062 199742 "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2" +217.96837 1874667 +219.96538 1460507 +221.96242 234049 +227.92929 97301 +251.9294 481983 +252.93759 283269 +253.92644 248543 +254.93457 392285 +255.9236 147868 +256.93167 91341 +287.9061 4360092 +289.90308 5085083 +291.90015 2231100 +292.90344 100469 +293.89719 614535 +324.87192 131577 +326.86899 86336 +357.84372 3741015 "Theoretical m/z 357.843873, Mass diff 0 (0.43 ppm), SMILES ClC=1C=CC(=CC1Cl)C2=C(Cl)C(Cl)=CC(Cl)=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False" +358.84705 137305 +359.8407 7998616 +360.84406 219766 +361.83765 6181728 +362.84106 418871 +363.83469 2647986 +364.83792 132998 +365.8316 613472 + +NAME: 2,3,3',4',5,5',6-Heptachlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2504.6 +PRECURSORMZ: 391.8049 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H3Cl7 +INCHIKEY: SSTJUBQGYXNFFP-UHFFFAOYSA-N +INCHI: +SMILES: ClC1=CC(=CC(Cl)=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 111 +73.00729 686542 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" +83.97612 850771 +85.00726 799356 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +86.01504 566243 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +89.98778 744837 +90.49172 869000 +90.99555 556373 +95.9761 396846 +97.00728 396039 "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H" +98.01509 1184580 +107.4722 377646 +107.97611 1843994 +108.48001 947860 +108.98396 967585 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" +109.00729 1650626 "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H" +109.47855 465996 +109.97317 377732 +119.97607 965078 +121.0073 645557 "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H" +122.01503 1032812 +125.4605 481384 +125.96442 2729466 +126.45908 832848 +126.96295 3234580 +127.46458 577505 +127.96147 1035292 +130.94495 446993 "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2" +131.97609 1901284 +132.98389 810102 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" +133.9731 832827 +142.94493 2009310 "Theoretical m/z 142.944986, Mass diff 0 (0.39 ppm), SMILES *C=1C=C(*)C(Cl)=C(Cl)C1, Annotation [C6H4Cl2-3H]+, Rule of HR True" +143.94344 3052032 +143.97606 912445 +144.94199 1849272 +145.00717 602062 "Theoretical m/z 145.007825, Mass diff 0 (0 ppm), Formula C12H" +146.01498 2816083 +147.02275 992037 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" +155.97592 643607 +156.98392 515365 "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl" +160.93323 4261446 +161.43488 527440 +161.93172 5616810 +162.93024 4427104 +163.43192 385800 +163.92874 1136300 +166.9449 477973 "Theoretical m/z 166.94553, Mass diff 0 (0 ppm), Formula C8HCl2" +167.97598 532801 +168.94173 491041 +177.9138 520576 +178.91214 776584 +179.41621 717685 +179.91071 748976 +179.97597 1560750 +180.41482 687004 +180.90932 467136 +180.98372 739782 "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl" +181.99158 2960392 +182.99484 582080 +183.98863 664792 +191.95254 463413 +195.90207 515974 +196.90053 1237884 +197.89908 1155779 +198.89745 626518 +215.9527 2484207 +216.96065 2488143 "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2" +217.94972 1323736 +218.95773 1026709 +219.94688 524760 +227.9294 381561 +250.92168 860071 "Theoretical m/z 250.922208, Mass diff 0 (0 ppm), Formula C12H2Cl3" +251.92937 11578834 +252.93257 1989226 +253.92639 11297232 +254.92964 1216110 +255.92346 3549350 +256.92673 384236 +257.9205 422028 +263.88754 408944 +285.89041 1803433 +286.89853 2707007 "Theoretical m/z 286.898886, Mass diff 0 (0 ppm), Formula C12H3Cl4" +287.88751 2580656 +288.89554 3512341 +289.88452 658130 +290.89258 1751022 +291.88159 554055 +292.8895 424499 +321.86694 17859912 +322.87021 1279525 +323.86392 30706872 +324.86725 930191 +325.86093 19753512 +326.8642 1665235 +327.858 6149699 +329.8551 1037769 +356.83582 1109290 "Theoretical m/z 356.836048, Mass diff 0 (0.64 ppm), SMILES *C1=CC(=CC(Cl)=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True" +357.84363 755315 +358.83286 2486036 +360.83002 2171418 +361.83694 707133 +362.82703 994409 +391.8049 14021705 "Theoretical m/z 391.804902, Mass diff 0 (0 ppm), SMILES ClC=1C=C(Cl)C(Cl)=C(C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H3Cl7]+, Rule of HR False" +392.80823 2225136 +393.8017 37165104 +395.79868 35567436 +396.80209 2538994 +397.79565 18712486 +398.79907 1073375 +399.79269 5893396 +400.79611 756458 +401.78964 1083357 + + +NAME: cis-Prallethrin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2097 +PRECURSORMZ: 286.00912 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H24O3 +INCHIKEY: SMKRKQBMYOFFMU-UHFFFAOYSA-N +INCHI: +SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 55 +73.0468 3485 +76.03073 1644 "Theoretical m/z 76.03075, Mass diff 0 (0.27 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-4H]+, Rule of HR False" +77.03854 32650 "Theoretical m/z 77.038575, Mass diff 0 (0.46 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-3H]+, Rule of HR True" +78.0464 7447 "Theoretical m/z 78.046401, Mass diff 0 (0.01 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-2H]+, Rule of HR False" +78.91778 2961 +79.05421 56670 "Theoretical m/z 79.054226, Mass diff 0 (0.2 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-H]+, Rule of HR True" +80.05754 4737 +80.91573 2058 +81.06987 117038 "Theoretical m/z 81.069878, Mass diff 0 (-0.09 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +82.07319 7959 +91.05422 23102 "Theoretical m/z 91.054223, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-3H]+, Rule of HR True" +92.06198 2986 "Theoretical m/z 92.062048, Mass diff 0 (0.74 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-2H]+, Rule of HR False" +93.06988 14246 "Theoretical m/z 93.069873, Mass diff 0 (0.07 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-H]+, Rule of HR True" +94.04131 2323 "Theoretical m/z 94.041313, Mass diff 0 (-0.03 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.08552 28791 "Theoretical m/z 95.085524, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10+H]+, Rule of HR True" +102.04638 1524 "Theoretical m/z 102.046404, Mass diff 0 (0.23 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-6H]+, Rule of HR False" +103.05421 25609 "Theoretical m/z 103.054229, Mass diff 0 (0.18 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-5H]+, Rule of HR True" +104.06206 3414 "Theoretical m/z 104.062054, Mass diff 0 (0.06 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-4H]+, Rule of HR False" +105.06987 34198 "Theoretical m/z 105.069879, Mass diff 0 (0.08 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-3H]+, Rule of HR True" +106.07764 5773 "Theoretical m/z 106.077704, Mass diff 0 (0.6 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-2H]+, Rule of HR False" +107.08547 6811 "Theoretical m/z 107.085529, Mass diff 0 (0.55 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-H]+, Rule of HR True" +108.09332 1405 "Theoretical m/z 108.09335, Mass diff 0 (0.27 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-4H]+, Rule of HR False" +109.1012 2065 "Theoretical m/z 109.101175, Mass diff 0 (0.23 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True" +115.05417 4875 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +119.08539 3852 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +121.10109 9429 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" +123.11674 131100 "Theoretical m/z 123.116825, Mass diff 0 (0.69 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" +124.12013 13878 +125.0961 2212 "Theoretical m/z 125.09609, Mass diff 0 (0.08 ppm), SMILES *OC(C(=C(*)CC#C)C)C*, Annotation [C8H12O+H]+, Rule of HR True" +128.06197 3102 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +131.08553 2737 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" +132.05704 3447 "Theoretical m/z 132.056967, Mass diff 0 (0.55 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-2H]+, Rule of HR False" +133.06474 6882 "Theoretical m/z 133.064792, Mass diff 0 (0.39 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-H]+, Rule of HR True" +134.07254 7743 "Theoretical m/z 134.072617, Mass diff 0 (0.58 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O]+, Rule of HR False" +135.08041 1973 "Theoretical m/z 135.080442, Mass diff 0 (0.24 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O+H]+, Rule of HR True" +141.06972 2602 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +147.06545 2056 +151.024 3887 +152.06171 2474 +153.0033 2716 +153.09091 9960 "Theoretical m/z 153.091001, Mass diff 0 (0.6 ppm), SMILES *C(=O)OC(C(=C(*)CC#C)C)C*, Annotation [C9H12O2+H]+, Rule of HR True" +155.08537 1426 +168.11444 4821 +183.08006 1611 "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O" +192.98 1683 +193.04964 3039 +208.03142 1634 +209.01143 4096 +221.08415 2379 +265.01968 1850 +281.05096 1431 +361.02612 1588 +401.05399 2560 +415.10605 1637 +549.16034 1658 + +NAME: trans-Prallethrin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2102.2 +PRECURSORMZ: 299.06155 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H24O3 +INCHIKEY: SMKRKQBMYOFFMU-UHFFFAOYSA-N +INCHI: +SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 64 +77.03857 29518 "Theoretical m/z 77.038575, Mass diff 0 (0.07 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-3H]+, Rule of HR True" +78.04642 7631 "Theoretical m/z 78.046401, Mass diff 0 (0.25 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-2H]+, Rule of HR False" +78.91779 1802 +79.05423 56765 "Theoretical m/z 79.054226, Mass diff 0 (0.06 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-H]+, Rule of HR True" +81.06989 100583 "Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +82.07321 7537 +83.08548 2844 "Theoretical m/z 83.085529, Mass diff 0 (0.59 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True" +89.03858 1418 "Theoretical m/z 89.038573, Mass diff 0 (0.08 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-5H]+, Rule of HR True" +91.05425 21011 "Theoretical m/z 91.054223, Mass diff 0 (0.29 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-3H]+, Rule of HR True" +92.06204 1650 "Theoretical m/z 92.062048, Mass diff 0 (0.09 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-2H]+, Rule of HR False" +93.06992 10489 "Theoretical m/z 93.069873, Mass diff 0 (0.5 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-H]+, Rule of HR True" +93.94123 1736 +95.08554 30522 "Theoretical m/z 95.085524, Mass diff 0 (0.17 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10+H]+, Rule of HR True" +96.0933 1893 "Theoretical m/z 96.093352, Mass diff 0 (0.54 ppm), SMILES *C(C=C(C)C)C(*)(*)C, Annotation [C7H14-2H]+, Rule of HR False" +103.05423 21984 "Theoretical m/z 103.054229, Mass diff 0 (0.01 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-5H]+, Rule of HR True" +104.06204 3310 "Theoretical m/z 104.062054, Mass diff 0 (0.13 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-4H]+, Rule of HR False" +105.0699 26431 "Theoretical m/z 105.069879, Mass diff 0 (0.2 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-3H]+, Rule of HR True" +106.07321 5806 +107.0855 5804 "Theoretical m/z 107.085529, Mass diff 0 (0.27 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-H]+, Rule of HR True" +108.09332 1848 "Theoretical m/z 108.09335, Mass diff 0 (0.27 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-4H]+, Rule of HR False" +109.10122 5441 "Theoretical m/z 109.101175, Mass diff 0 (0.42 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True" +115.05421 1417 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +118.07763 1419 +119.08559 2463 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +121.10115 10034 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" +123.11678 115400 "Theoretical m/z 123.116825, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" +124.12021 14638 +125.05972 2925 "Theoretical m/z 125.059703, Mass diff 0 (0.13 ppm), SMILES *OC1C(=C(C(=O)C1)C*)C, Annotation [C7H10O2-H]+, Rule of HR True" +125.13243 1409 "Theoretical m/z 125.132475, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16+H]+, Rule of HR True" +128.06198 1960 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.06984 1221 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +131.08556 1872 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" +132.05708 3865 "Theoretical m/z 132.056967, Mass diff 0 (0.85 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-2H]+, Rule of HR False" +133.01358 1281 +133.06479 7864 "Theoretical m/z 133.064792, Mass diff 0 (0.02 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-H]+, Rule of HR True" +134.07256 7547 "Theoretical m/z 134.072617, Mass diff 0 (0.43 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O]+, Rule of HR False" +135.1167 1294 "Theoretical m/z 135.116821, Mass diff 0 (-0.9 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True" +138.98785 1304 +145.06476 1588 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" +149.04478 2719 +150.04439 1243 +151.02402 1378 +151.04156 1492 +153.09096 6850 "Theoretical m/z 153.091001, Mass diff 0 (0.27 ppm), SMILES *C(=O)OC(C(=C(*)CC#C)C)C*, Annotation [C9H12O2+H]+, Rule of HR True" +154.09404 1629 +155.08533 1206 +167.05531 1414 +168.11443 4174 +173.94962 1526 +194.99611 1534 +211.06036 3222 +221.08429 2537 +227.02205 2978 +229.00137 1221 +239.09489 2157 +281.05093 2444 +283.0304 7340 +295.10284 1200 +299.06155 2721 +327.03543 2045 +341.0874 3375 +360.02823 1600 +387.00201 1986 +490.1243 1179 + +NAME: cis-Resmethrin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2394.5 +PRECURSORMZ: 338.18805 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H26O3 +INCHIKEY: VEMKTZHHVJILDY-WOJBJXKFSA-N +INCHI: +SMILES: CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 74 +70.07769 3510 "Theoretical m/z 70.077698, Mass diff 0 (0.12 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10]+, Rule of HR False" +71.08552 21197 "Theoretical m/z 71.085524, Mass diff 0 (0.05 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10+H]+, Rule of HR True" +73.04678 4767 +77.03856 8628 "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +78.04642 5465 "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" +79.05422 23285 "Theoretical m/z 79.054228, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +80.06203 1944 "Theoretical m/z 80.062054, Mass diff 0 (0.3 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-4H]+, Rule of HR False" +80.91578 1887 +81.06989 96153 "Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +82.0732 7502 +83.0855 23717 "Theoretical m/z 83.085529, Mass diff 0 (0.35 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True" +84.09337 2735 "Theoretical m/z 84.093354, Mass diff 0 (0.19 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12]+, Rule of HR False" +85.10119 24189 "Theoretical m/z 85.101179, Mass diff 0 (0.13 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12+H]+, Rule of HR True" +86.10468 2479 +89.03863 2639 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05424 36454 "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True" +92.06204 4145 "Theoretical m/z 92.062051, Mass diff 0 (0.12 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8]+, Rule of HR False" +93.06994 8173 "Theoretical m/z 93.069876, Mass diff 0 (0.69 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8+H]+, Rule of HR True" +95.08553 26969 "Theoretical m/z 95.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True" +96.0934 2220 "Theoretical m/z 96.093352, Mass diff 0 (0.5 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-2H]+, Rule of HR False" +97.10121 4761 "Theoretical m/z 97.101177, Mass diff 0 (0.34 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True" +99.11684 4921 "Theoretical m/z 99.116827, Mass diff 0 (0.13 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14+H]+, Rule of HR True" +102.0464 3306 "Theoretical m/z 102.046398, Mass diff 0 (0.02 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-4H]+, Rule of HR False" +103.05421 3584 "Theoretical m/z 103.054223, Mass diff 0 (0.13 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-3H]+, Rule of HR True" +105.06991 6015 "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-H]+, Rule of HR True" +107.0855 7005 "Theoretical m/z 107.085527, Mass diff 0 (0.25 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True" +109.10118 7318 "Theoretical m/z 109.101175, Mass diff 0 (0.05 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True" +110.10897 6989 +111.11683 5002 "Theoretical m/z 111.116825, Mass diff 0 (0.05 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-H]+, Rule of HR True" +113.13242 3659 "Theoretical m/z 113.132475, Mass diff 0 (0.48 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16+H]+, Rule of HR True" +115.05422 47963 "Theoretical m/z 115.054223, Mass diff 0 (0.03 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-3H]+, Rule of HR True" +116.05765 8746 +117.06983 8991 "Theoretical m/z 117.069873, Mass diff 0 (0.37 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-H]+, Rule of HR True" +118.07777 2249 +121.06471 8312 "Theoretical m/z 121.064792, Mass diff 0 (0.68 ppm), SMILES *OC(*)(*)CC=1C=CC=CC1, Annotation [C8H10O-H]+, Rule of HR True" +123.11678 83964 "Theoretical m/z 123.116825, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" +124.12018 9484 +125.13243 2098 "Theoretical m/z 125.132475, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16+H]+, Rule of HR True" +127.05419 4706 "Theoretical m/z 127.054229, Mass diff 0 (0.31 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-5H]+, Rule of HR True" +127.14809 2727 "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19" +128.06203 177502 "Theoretical m/z 128.062054, Mass diff 0 (0.19 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-4H]+, Rule of HR False" +129.06982 31044 "Theoretical m/z 129.069879, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-3H]+, Rule of HR True" +130.07781 2865 +139.05428 4981 "Theoretical m/z 139.054229, Mass diff 0 (0.37 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-5H]+, Rule of HR True" +141.06978 38413 "Theoretical m/z 141.069879, Mass diff 0 (0.7 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-3H]+, Rule of HR True" +142.07774 12383 +143.08548 134305 "Theoretical m/z 143.085529, Mass diff 0 (0.34 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-H]+, Rule of HR True" +144.08881 15731 +145.0648 6924 "Theoretical m/z 145.064798, Mass diff 0 (0.02 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True" +146.07256 2016 "Theoretical m/z 146.072623, Mass diff 0 (0.43 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-2H]+, Rule of HR False" +151.02396 2692 +152.06186 2647 +153.06976 4249 "Theoretical m/z 153.069869, Mass diff 0 (0.71 ppm), SMILES *C=C(C=C(*)CC=1C=CC=CC1)C*, Annotation [C12H14-5H]+, Rule of HR True" +155.06021 13523 +157.06473 5177 "Theoretical m/z 157.064792, Mass diff 0 (0.4 ppm), SMILES *C1=COC(=C1)CC=2C=CC=CC2, Annotation [C11H10O-H]+, Rule of HR True" +165.06975 1897 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +166.07332 3661 +170.07254 5459 +171.08034 39488 "Theoretical m/z 171.080448, Mass diff 0 (0.63 ppm), SMILES *CC1=COC(=C1)CC=2C=CC=CC2, Annotation [C12H12O-H]+, Rule of HR True" +172.08814 23004 +184.0881 2283 +191.00064 5279 +207.03218 3478 +210.01092 2131 +223.06355 3839 +239.09477 5068 +268.97839 1807 +279.17487 3177 "Theoretical m/z 279.17489, Mass diff -0.001 (0 ppm), Formula C20H23O" +281.05112 4049 +285.0094 2923 +285.07959 2107 +299.06152 4915 +355.06982 4485 +359.02862 3360 + +NAME: trans-Resmethrin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2407.6 +PRECURSORMZ: 326.96612 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H26O3 +INCHIKEY: VEMKTZHHVJILDY-VQTJNVASSA-N +INCHI: +SMILES: CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 59 +76.03077 6235 "Theoretical m/z 76.030753, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False" +77.0386 12240 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +78.04644 15050 "Theoretical m/z 78.046403, Mass diff 0 (0.48 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" +79.05426 82590 "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +80.05761 11321 +81.06992 335579 "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +82.07323 21731 +83.04916 29385 "Theoretical m/z 83.049139, Mass diff 0 (0.25 ppm), SMILES *C1=COC(=C1)C*, Annotation [C5H6O+H]+, Rule of HR True" +89.03862 15634 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05428 124019 "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True" +92.06211 14026 "Theoretical m/z 92.062051, Mass diff 0 (0.65 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8]+, Rule of HR False" +93.06996 23327 "Theoretical m/z 93.069876, Mass diff 0 (0.91 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8+H]+, Rule of HR True" +94.04138 10329 "Theoretical m/z 94.041313, Mass diff 0 (0.71 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.08557 69865 "Theoretical m/z 95.085527, Mass diff 0 (0.45 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True" +102.04643 12473 "Theoretical m/z 102.046398, Mass diff 0 (0.31 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-4H]+, Rule of HR False" +103.05426 8861 "Theoretical m/z 103.054223, Mass diff 0 (0.36 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-3H]+, Rule of HR True" +104.06209 7170 "Theoretical m/z 104.062048, Mass diff 0 (0.4 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-2H]+, Rule of HR False" +105.06993 16792 "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-H]+, Rule of HR True" +107.08557 19992 "Theoretical m/z 107.085527, Mass diff 0 (0.4 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True" +109.10123 7041 "Theoretical m/z 109.101175, Mass diff 0 (0.51 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True" +110.10907 13938 +115.05426 157655 "Theoretical m/z 115.054223, Mass diff 0 (0.32 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-3H]+, Rule of HR True" +116.05762 25247 +117.06988 27691 "Theoretical m/z 117.069873, Mass diff 0 (0.06 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-H]+, Rule of HR True" +119.08554 11783 "Theoretical m/z 119.085524, Mass diff 0 (0.14 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10+H]+, Rule of HR True" +121.06481 8628 "Theoretical m/z 121.064792, Mass diff 0 (0.15 ppm), SMILES *OC(*)(*)CC=1C=CC=CC1, Annotation [C8H10O-H]+, Rule of HR True" +121.10121 29752 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" +123.11682 327467 "Theoretical m/z 123.116825, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" +124.12019 31329 +126.0463 7522 +127.05415 17997 "Theoretical m/z 127.054229, Mass diff 0 (0.62 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-5H]+, Rule of HR True" +128.06206 570465 "Theoretical m/z 128.062054, Mass diff 0 (0.05 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-4H]+, Rule of HR False" +129.06545 101824 +139.05429 12926 "Theoretical m/z 139.054229, Mass diff 0 (0.44 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-5H]+, Rule of HR True" +141.06987 120877 "Theoretical m/z 141.069879, Mass diff 0 (0.06 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-3H]+, Rule of HR True" +142.07777 39941 +143.08553 382121 "Theoretical m/z 143.085529, Mass diff 0 (0.01 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-H]+, Rule of HR True" +144.08888 54648 +145.06479 32280 "Theoretical m/z 145.064798, Mass diff 0 (0.05 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True" +146.07268 5936 "Theoretical m/z 146.072623, Mass diff 0 (0.39 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-2H]+, Rule of HR False" +147.06563 14518 +147.08026 8246 "Theoretical m/z 147.080448, Mass diff 0 (1.28 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-H]+, Rule of HR True" +149.04482 6220 +151.11166 5992 "Theoretical m/z 151.111744, Mass diff 0 (0.55 ppm), SMILES *C(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O-H]+, Rule of HR True" +152.062 14102 +153.06979 5850 "Theoretical m/z 153.069869, Mass diff 0 (0.52 ppm), SMILES *C=C(C=C(*)CC=1C=CC=CC1)C*, Annotation [C12H14-5H]+, Rule of HR True" +155.06035 34942 +157.06483 17003 "Theoretical m/z 157.064792, Mass diff 0 (0.24 ppm), SMILES *C1=COC(=C1)CC=2C=CC=CC2, Annotation [C11H10O-H]+, Rule of HR True" +161.05974 5743 "Theoretical m/z 161.059712, Mass diff 0 (0.17 ppm), SMILES *C=C(*)COC(=O)C(*)C(*)C=C(C)C, Annotation [C10H16O2-7H]+, Rule of HR True" +166.09874 14167 "Theoretical m/z 166.098837, Mass diff 0 (0.59 ppm), SMILES *OC(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O2-2H]+, Rule of HR False" +170.07251 10417 +171.08035 112530 "Theoretical m/z 171.080448, Mass diff 0 (0.57 ppm), SMILES *CC1=COC(=C1)CC=2C=CC=CC2, Annotation [C12H12O-H]+, Rule of HR True" +172.08826 62862 +203.14313 10474 "Theoretical m/z 203.14359, Mass diff 0 (0 ppm), Formula C14H19O" +207.03226 8127 +239.09486 13133 +279.17438 14067 "Theoretical m/z 279.17489, Mass diff 0 (0 ppm), Formula C20H23O" +285.00973 6077 +323.16406 7549 "Theoretical m/z 323.164173, Mass diff 0 (0.35 ppm), SMILES *C(=CC1C(C(=O)OCC2=COC(=C2)CC=3C=CC=CC3)C1(C)C)C, Annotation [C21H24O3-H]+, Rule of HR True" + +NAME: cis-Tetramethrin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2448.8 +PRECURSORMZ: 327.03519 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H25NO4 +INCHIKEY: CXBMCYHAMVGWJQ-HUUCEWRRSA-N +INCHI: +SMILES: CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 41 +70.07772 3204 "Theoretical m/z 70.077698, Mass diff 0 (0.31 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10]+, Rule of HR False" +77.03857 16516 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +78.91779 3265 +79.05423 3114 "Theoretical m/z 79.054223, Mass diff 0 (0.08 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-3H]+, Rule of HR True" +80.06206 11895 "Theoretical m/z 80.062048, Mass diff 0 (0.14 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-2H]+, Rule of HR False" +80.91577 6056 +82.07771 7123 "Theoretical m/z 82.077698, Mass diff 0 (0.14 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10]+, Rule of HR False" +83.08552 6697 "Theoretical m/z 83.085524, Mass diff 0 (0.04 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10+H]+, Rule of HR True" +91.05425 15744 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +93.06992 14017 "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True" +93.94128 3024 +95.08553 9494 "Theoretical m/z 95.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True" +105.06993 12040 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +106.04131 2863 "Theoretical m/z 106.041317, Mass diff 0 (0.07 ppm), SMILES *C(=O)C1=C(*)CCCC1, Annotation [C7H10O-4H]+, Rule of HR False" +107.04915 18566 "Theoretical m/z 107.049141, Mass diff 0 (0.08 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +108.05692 11930 "Theoretical m/z 108.056967, Mass diff 0 (0.44 ppm), SMILES *C(=O)C1=C(*)CCCC1, Annotation [C7H10O-2H]+, Rule of HR False" +109.10126 5001 "Theoretical m/z 109.101175, Mass diff 0 (0.78 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True" +121.06472 7453 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +123.1168 10641 "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" +128.06204 3733 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +135.04404 32272 "Theoretical m/z 135.044061, Mass diff 0 (0.16 ppm), SMILES *C(=O)C1=C(C(*)=O)CCCC1, Annotation [C8H10O2-3H]+, Rule of HR True" +153.06984 2976 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +155.08527 4164 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" +164.07051 278034 "Theoretical m/z 164.070606, Mass diff 0 (0.58 ppm), SMILES *CN1C(=O)C2=C(C1=O)CCCC2, Annotation [C9H11NO2-H]+, Rule of HR True" +165.07387 29044 +167.05531 3470 +183.08028 15423 "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O" +211.00819 4021 +211.06033 5791 +225.04283 13760 +225.11238 4767 "Theoretical m/z 225.112684, Mass diff 0 (0 ppm), Formula C12H17O4" +226.04178 4429 +227.0221 5511 +229.00142 4649 +239.09482 2864 +265.01965 3277 +266.99908 6288 +281.05106 3075 +282.05084 3896 "Theoretical m/z 282.055503, Mass diff 0.004 (0 ppm), Formula C19H8NO2" +359.02835 3395 +360.02795 3051 + +NAME: trans-Tetramethrin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2468 +PRECURSORMZ: 327.03525 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H25NO4 +INCHIKEY: CXBMCYHAMVGWJQ-CABCVRRESA-N +INCHI: +SMILES: CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 22 +77.0386 85960 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +79.05426 185780 "Theoretical m/z 79.054223, Mass diff 0 (0.46 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-3H]+, Rule of HR True" +80.06209 39322 "Theoretical m/z 80.062048, Mass diff 0 (0.52 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-2H]+, Rule of HR False" +81.06992 238572 "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +82.07327 18511 +91.05428 70720 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +93.06995 81922 "Theoretical m/z 93.069877, Mass diff 0 (0.79 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True" +94.04137 19517 "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.08556 74522 "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True" +105.06994 26822 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.04917 218032 "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +108.05698 47704 "Theoretical m/z 108.056967, Mass diff 0 (0.12 ppm), SMILES *C(=O)C1=C(*)CCCC1, Annotation [C7H10O-2H]+, Rule of HR False" +120.0808 17837 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N" +121.10122 38092 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" +123.11681 214163 "Theoretical m/z 123.116825, Mass diff 0 (0.12 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" +124.12022 18323 +135.04407 149140 "Theoretical m/z 135.044061, Mass diff 0 (0.07 ppm), SMILES *C(=O)C1=C(C(*)=O)CCCC1, Annotation [C8H10O2-3H]+, Rule of HR True" +136.0394 27262 "Theoretical m/z 136.0393, Mass diff 0 (0.73 ppm), SMILES *C=1C(=O)N(*)C(=O)C1CCC*, Annotation [C7H9NO2-3H]+, Rule of HR True" +164.07054 1199881 "Theoretical m/z 164.070606, Mass diff 0 (0.4 ppm), SMILES *CN1C(=O)C2=C(C1=O)CCCC2, Annotation [C9H11NO2-H]+, Rule of HR True" +165.07394 163046 +167.0855 14565 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11" +182.10455 14693 + +NAME: Bifenthrin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2464.2 +PRECURSORMZ: 355.06982 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C23H22ClF3O2 +INCHIKEY: OMFRMAHOUUJSGP-IRHGGOMRSA-N +INCHI: +SMILES: CC1=C(C=CC=C1COC(=O)[C@@H]1[C@H](\C=C(/Cl)C(F)(F)F)C1(C)C)C1=CC=CC=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 21 +77.03857 56682 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +91.05428 100368 "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *C1=CC=CC(*)=C1C, Annotation [C7H8-H]+, Rule of HR True" +115.05423 122107 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +127.03537 55190 "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2" +139.05417 57087 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +141.05103 322726 "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2" +152.062 292204 +153.06981 394468 "Theoretical m/z 153.069873, Mass diff 0 (0.41 ppm), SMILES *C1=CC=CC(C=2C=CC=CC2)=C1*, Annotation [C12H10-H]+, Rule of HR True" +154.07318 73353 +164.062 117682 +165.06984 3238298 "Theoretical m/z 165.069879, Mass diff 0 (0.24 ppm), SMILES *C1=C(C=CC=C1C*)C=2C=CC=CC2, Annotation [C13H12-3H]+, Rule of HR True" +166.07752 3989494 "Theoretical m/z 166.077704, Mass diff 0 (1.11 ppm), SMILES *C1=CC=CC(C=2C=CC=CC2)=C1C, Annotation [C13H12-2H]+, Rule of HR False" +167.08099 657728 +168.08434 59478 +176.06198 72465 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" +178.07765 460872 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" +179.08542 552822 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" +180.0932 388519 +181.10103 5209914 "Theoretical m/z 181.101169, Mass diff 0 (0.77 ppm), SMILES *CC1=CC=CC(C=2C=CC=CC2)=C1C, Annotation [C14H14-H]+, Rule of HR True" +182.10442 725352 +183.10777 59089 + +NAME: Fenpropathrin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2481.2 +PRECURSORMZ: 349.16678 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H23NO3 +INCHIKEY: XQUXKZZNEFRCAW-UHFFFAOYSA-N +INCHI: +SMILES: CC1(C)C(C(=O)OC(C#N)C2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 69 +75.02606 21733 +76.03074 29588 "Theoretical m/z 76.030753, Mass diff 0 (0.17 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False" +77.03857 105064 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +78.04642 27807 "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" +79.05424 69907 "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +81.06988 63172 "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +83.04913 171589 "Theoretical m/z 83.049142, Mass diff 0 (0.15 ppm), SMILES *C(=O)C(*)C(*)(C)C, Annotation [C5H10O-3H]+, Rule of HR True" +84.09336 60414 "Theoretical m/z 84.093352, Mass diff 0 (0.1 ppm), SMILES *C(C)(C)C(*)(C)C, Annotation [C6H14-2H]+, Rule of HR False" +88.03075 28879 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +89.03857 32140 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05426 46676 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +93.06992 20062 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +94.04134 21484 "Theoretical m/z 94.041313, Mass diff 0 (0.29 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.08555 196618 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +97.1012 651080 "Theoretical m/z 97.101177, Mass diff 0 (0.24 ppm), SMILES *C1C(C)(C)C1(C)C, Annotation [C7H14-H]+, Rule of HR True" +98.10455 46424 +103.04164 30056 "Theoretical m/z 103.042199, Mass diff 0 (0 ppm), Formula C7H5N" +109.06481 20103 "Theoretical m/z 109.06479, Mass diff 0 (0.18 ppm), SMILES *C(=O)C1C(*)(C)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True" +114.03384 84286 "Theoretical m/z 114.033822, Mass diff 0 (0.15 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True" +115.05422 147127 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.04945 105405 "Theoretical m/z 116.049472, Mass diff 0 (0.19 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True" +123.0804 87746 "Theoretical m/z 123.08099, Mass diff 0 (0 ppm), Formula C8H11O" +125.09609 349595 "Theoretical m/z 125.096088, Mass diff 0 (0.02 ppm), SMILES *C(=O)C1C(C)(C)C1(C)C, Annotation [C8H14O-H]+, Rule of HR True" +126.0994 27717 +127.05423 26839 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7" +139.0542 55523 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +140.04935 33649 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" +141.06982 234500 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +142.07312 31073 +151.02402 50197 +152.06195 372541 +153.06973 218476 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.07329 44228 +155.0603 40137 +165.06982 21401 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +167.05533 74360 +168.05702 57491 +169.06464 131102 "Theoretical m/z 169.064792, Mass diff 0 (0.9 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" +170.06793 20079 +177.0573 21624 "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3" +178.06494 48570 "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3" +179.06027 46954 +180.08066 340758 "Theoretical m/z 180.08078, Mass diff 0 (-0.67 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" +181.06464 1984242 "Theoretical m/z 181.064798, Mass diff 0 (0.87 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" +182.06801 282913 +183.08025 39950 "Theoretical m/z 183.080448, Mass diff 0 (1.08 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" +190.06497 31057 "Theoretical m/z 190.062994, Mass diff -0.003 (0 ppm), Formula C11H10O3" +197.05971 37224 "Theoretical m/z 197.059701, Mass diff 0 (0.04 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True" +198.06734 23097 "Theoretical m/z 198.067526, Mass diff 0 (0.94 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False" +206.05997 122488 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO" +207.03224 40348 +207.06775 61437 +208.07568 119643 "Theoretical m/z 208.075687, Mass diff 0 (0.03 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True" +209.08347 322968 +210.06744 257220 "Theoretical m/z 210.067532, Mass diff 0 (0.44 ppm), SMILES *OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C14H14O2-4H]+, Rule of HR False" +211.06042 41834 +219.0679 42983 +225.04282 93236 +227.02205 36968 +239.09485 76553 +247.09908 23685 +265.0733 507390 +266.07654 85455 +290.15393 29532 "Theoretical m/z 290.154489, Mass diff 0 (0 ppm), Formula C20H20NO" +299.06155 100278 +304.16953 40606 "Theoretical m/z 304.170139, Mass diff 0 (0 ppm), Formula C21H22NO" +334.14356 86672 "Theoretical m/z 334.143757, Mass diff 0 (0.59 ppm), SMILES *C1(C)C(C(=O)OC(C#N)C=2C=CC=C(OC=3C=CC=CC3)C2)C1(C)C, Annotation [C21H21NO3-H]+, Rule of HR True" +349.16678 32043 "Theoretical m/z 349.167237, Mass diff 0 (1.31 ppm), SMILES N#CC(OC(=O)C1C(C)(C)C1(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C22H23NO3]+, Rule of HR False" +359.02826 32863 + +NAME: cis-Phenothrin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2517.1 +PRECURSORMZ: 344.97644 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C23H26O3 +INCHIKEY: SBNFWQZLDJGRLK-SFTDATJTSA-N +INCHI: +SMILES: CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 62 +71.08557 2068 "Theoretical m/z 71.085524, Mass diff 0 (0.65 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10+H]+, Rule of HR True" +73.04684 3255 +74.01511 2771 "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False" +77.03858 17028 "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +78.04645 6383 "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" +79.05424 34612 "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +80.06201 2646 "Theoretical m/z 80.062054, Mass diff 0 (0.55 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-4H]+, Rule of HR False" +81.06992 139601 "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +82.07329 10900 +83.08548 4451 "Theoretical m/z 83.085529, Mass diff 0 (0.59 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True" +85.10121 3210 "Theoretical m/z 85.101179, Mass diff 0 (0.36 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12+H]+, Rule of HR True" +89.03856 20323 "Theoretical m/z 89.038575, Mass diff 0 (0.17 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True" +90.04649 3300 "Theoretical m/z 90.046401, Mass diff 0 (0.99 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-2H]+, Rule of HR False" +91.05427 21053 "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True" +93.06995 12634 "Theoretical m/z 93.069876, Mass diff 0 (0.8 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8+H]+, Rule of HR True" +94.04136 2226 "Theoretical m/z 94.041313, Mass diff 0 (0.5 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.08556 28649 "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True" +97.10124 3940 "Theoretical m/z 97.101177, Mass diff 0 (0.65 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True" +105.06994 10218 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.08556 8615 "Theoretical m/z 107.085527, Mass diff 0 (0.31 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True" +109.10121 5332 "Theoretical m/z 109.101175, Mass diff 0 (0.32 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True" +115.05421 24369 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.062 4087 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" +117.06989 2007 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +121.06476 16522 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +123.1168 159763 "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" +124.12017 20311 +127.05409 2537 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7" +128.06204 13877 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.06984 9809 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +131.08556 2872 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" +139.05412 6769 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +141.06985 13690 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +142.07776 3222 +145.06485 3199 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" +147.06561 2715 +152.06195 14319 +153.06979 47488 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.07768 19145 +155.08546 29344 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" +156.08885 7023 +164.06192 2460 +165.06982 39600 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +166.07314 7208 +168.05693 45313 +169.06473 11368 "Theoretical m/z 169.064792, Mass diff 0 (0.37 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" +181.06467 22646 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" +182.07252 15465 "Theoretical m/z 182.072623, Mass diff 0 (0.56 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False" +183.08037 191193 "Theoretical m/z 183.080448, Mass diff 0 (0.42 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" +184.08824 50440 +185.09148 5285 +191.00078 2084 +193.04996 3269 +197.05969 2005 "Theoretical m/z 197.060255, Mass diff 0 (0 ppm), Formula C13H9O2" +207.03229 4256 +226.04187 8326 +235.11165 2640 "Theoretical m/z 235.11229, Mass diff 0 (0 ppm), Formula C17H15O" +252.07819 2175 +266.99912 2135 +281.05112 2430 +299.06162 2428 +355.0697 6142 + +NAME: trans-Phenothrin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2532.4 +PRECURSORMZ: 344.97592 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C23H26O3 +INCHIKEY: SBNFWQZLDJGRLK-UHFFFAOYSA-N +INCHI: +SMILES: CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 55 +73.04681 13420 +77.03858 52518 "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +78.04643 28011 "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" +79.05424 189951 "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +80.05762 13406 +81.0699 671296 "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +82.07324 50495 +89.03859 85456 "Theoretical m/z 89.038575, Mass diff 0 (0.16 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True" +90.04642 15755 "Theoretical m/z 90.046401, Mass diff 0 (0.22 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-2H]+, Rule of HR False" +91.05425 99517 "Theoretical m/z 91.054226, Mass diff 0 (0.27 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True" +92.06212 10222 "Theoretical m/z 92.062051, Mass diff 0 (0.75 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8]+, Rule of HR False" +93.06994 30829 "Theoretical m/z 93.069876, Mass diff 0 (0.69 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8+H]+, Rule of HR True" +95.08554 142619 "Theoretical m/z 95.085527, Mass diff 0 (0.14 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True" +97.10126 8682 "Theoretical m/z 97.101177, Mass diff 0 (0.86 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True" +103.05421 10791 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.06992 48131 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.08554 43491 "Theoretical m/z 107.085527, Mass diff 0 (0.12 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True" +109.1012 17047 "Theoretical m/z 109.101175, Mass diff 0 (0.23 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True" +115.05424 89082 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.05759 19074 +121.10118 71248 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" +122.10449 9420 +123.1168 858460 "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" +124.12022 93773 +127.05424 11767 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7" +128.06203 76050 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.06982 53668 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +139.05417 29552 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +141.06985 61809 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +142.07764 15454 +145.06483 15527 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" +149.04478 19722 +152.06195 54945 +153.06978 212194 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.07761 86475 +155.08539 129738 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" +156.09328 29425 +157.10109 10623 "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13" +164.06201 17449 +165.06981 177375 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +166.07312 30136 +168.0569 209911 +169.06468 60402 "Theoretical m/z 169.064792, Mass diff 0 (0.66 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" +181.06467 122415 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" +182.0726 53973 "Theoretical m/z 182.072623, Mass diff 0 (0.12 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False" +183.08034 808940 "Theoretical m/z 183.080448, Mass diff 0 (0.59 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" +184.08366 223484 +185.09157 14542 +193.07591 14464 +197.05942 16694 "Theoretical m/z 197.060255, Mass diff 0 (0 ppm), Formula C13H9O2" +198.06747 8806 "Theoretical m/z 198.067526, Mass diff 0 (0.28 ppm), SMILES *OCC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False" +209.01154 9507 +225.04285 10057 +227.02208 10678 +252.07805 12081 + +NAME: cis-Cyphenothrin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2652.8 +PRECURSORMZ: 375.18237 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C24H25NO3 +INCHIKEY: FJDPATXIBIBRIM-UHFFFAOYSA-N +INCHI: +SMILES: CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 69 +76.0308 4979 "Theoretical m/z 76.030753, Mass diff 0 (0.62 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False" +77.03858 42402 "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +78.04642 8623 "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" +79.05424 98211 "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +80.0576 11842 +81.0699 373502 "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +82.07323 20638 +83.04915 9802 "Theoretical m/z 83.049142, Mass diff 0 (0.09 ppm), SMILES *C(=O)C(*)C(*)(C)C, Annotation [C5H10O-3H]+, Rule of HR True" +88.03082 3963 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +89.03857 5668 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05426 45265 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.06207 4737 "Theoretical m/z 92.062052, Mass diff 0 (0.2 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-6H]+, Rule of HR False" +93.06992 40490 "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True" +94.04136 6308 "Theoretical m/z 94.041313, Mass diff 0 (0.5 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.08556 86727 "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True" +96.08891 8937 +97.06485 11502 "Theoretical m/z 97.064789, Mass diff 0 (0.63 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True" +97.10121 13769 "Theoretical m/z 97.101177, Mass diff 0 (0.34 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True" +103.05417 4774 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.06989 23485 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.08554 19232 "Theoretical m/z 107.085527, Mass diff 0 (0.12 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True" +109.10122 12700 "Theoretical m/z 109.101175, Mass diff 0 (0.42 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True" +111.04412 4320 "Theoretical m/z 111.044053, Mass diff 0 (0.6 ppm), SMILES *OC(=O)C1C(*)C1(C)C, Annotation [C6H10O2-3H]+, Rule of HR True" +114.03388 14935 "Theoretical m/z 114.033822, Mass diff 0 (0.51 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True" +115.05422 30482 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.04941 10578 "Theoretical m/z 116.049472, Mass diff 0 (0.54 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True" +119.08559 5121 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +121.10117 99111 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" +122.10449 10491 +123.11679 378371 "Theoretical m/z 123.116825, Mass diff 0 (0.28 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" +124.12021 39539 +126.04621 3840 +139.05421 13615 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +139.11174 22582 "Theoretical m/z 139.111738, Mass diff 0 (0.01 ppm), SMILES *C(=CC1C(C(*)=O)C1(C)C)C, Annotation [C9H14O+H]+, Rule of HR True" +140.04938 5227 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" +141.06981 30149 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +142.07314 6038 +149.09592 5489 "Theoretical m/z 149.09664, Mass diff 0 (0 ppm), Formula C10H13O" +151.02406 13523 +152.06197 84833 +153.06972 47916 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.07307 9579 +155.06023 7438 +155.0854 7302 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" +165.06978 4995 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +167.05531 23188 +167.10655 23884 "Theoretical m/z 167.106662, Mass diff 0 (0.67 ppm), SMILES *OC(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O2-H]+, Rule of HR True" +168.05695 20042 +169.0647 25870 "Theoretical m/z 169.064792, Mass diff 0 (0.55 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" +170.06805 3908 +177.05734 4641 "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3" +178.07764 9313 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" +179.0603 5629 +180.08072 42508 "Theoretical m/z 180.08078, Mass diff 0 (-0.33 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" +181.06468 253709 "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" +182.06807 37325 +190.06493 6970 "Theoretical m/z 190.062994, Mass diff -0.002 (0 ppm), Formula C11H10O3" +197.05975 11441 "Theoretical m/z 197.059701, Mass diff 0 (0.25 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True" +198.06735 4936 "Theoretical m/z 198.067526, Mass diff 0 (0.89 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False" +206.06003 26244 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO" +207.03218 16884 +207.06807 15919 +208.03154 8365 +209.08353 41255 +210.08673 6747 +211.0605 5062 +226.04187 4267 +252.07782 10732 "Theoretical m/z 252.078106, Mass diff 0 (1.14 ppm), SMILES *C(*)C(=O)OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C16H16O3-4H]+, Rule of HR False" +299.06155 4258 + +NAME: trans-Cyphenothrin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2656.7 +PRECURSORMZ: 365.31995 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C24H25NO3 +INCHIKEY: FJDPATXIBIBRIM-QFMSAKRMSA-N +INCHI: +SMILES: CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 64 +75.02611 4378 +77.03859 35509 "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +78.04643 4554 "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" +79.05425 78019 "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +80.05759 7270 +81.06992 305071 "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +82.07324 21961 +83.08556 8374 "Theoretical m/z 83.085529, Mass diff 0 (0.37 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True" +87.04401 3452 "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2" +88.03074 5432 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +91.05428 38140 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +93.06995 32349 "Theoretical m/z 93.069877, Mass diff 0 (0.79 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True" +94.04137 4757 "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.08556 70935 "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True" +96.08889 3834 +97.1012 10088 "Theoretical m/z 97.101177, Mass diff 0 (0.24 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True" +103.0542 5766 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.06992 18854 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.08553 14383 "Theoretical m/z 107.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True" +109.10126 8980 "Theoretical m/z 109.101175, Mass diff 0 (0.78 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True" +114.0338 14910 "Theoretical m/z 114.033822, Mass diff 0 (0.2 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True" +115.05424 25587 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.04938 10372 "Theoretical m/z 116.049472, Mass diff 0 (0.8 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True" +119.0855 5175 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +121.06481 4597 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +121.10118 81102 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" +122.10458 8481 +123.11681 320912 "Theoretical m/z 123.116825, Mass diff 0 (0.12 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" +124.12022 32617 +127.05429 3815 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7" +139.05426 10204 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +139.11171 20968 "Theoretical m/z 139.111738, Mass diff 0 (0.2 ppm), SMILES *C(=CC1C(C(*)=O)C1(C)C)C, Annotation [C9H14O+H]+, Rule of HR True" +140.04938 5273 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" +141.06984 25699 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +149.04482 6578 +149.09604 4960 "Theoretical m/z 149.09664, Mass diff 0 (0 ppm), Formula C10H13O" +151.02403 9407 +152.06198 71352 +153.06979 33407 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.07314 6561 +155.08548 6155 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" +167.05533 20198 +167.10664 16279 "Theoretical m/z 167.106662, Mass diff 0 (0.13 ppm), SMILES *OC(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O2-H]+, Rule of HR True" +168.05704 14904 +169.06467 21256 "Theoretical m/z 169.064792, Mass diff 0 (0.72 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" +178.0649 6974 "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3" +179.08545 8206 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" +180.08069 34821 "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" +181.06468 207550 "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" +182.06816 29384 +183.08026 5955 "Theoretical m/z 183.080448, Mass diff 0 (1.03 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" +190.06496 5926 "Theoretical m/z 190.062994, Mass diff -0.003 (0 ppm), Formula C11H10O3" +197.05975 7559 "Theoretical m/z 197.059701, Mass diff 0 (0.25 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True" +198.06731 3217 "Theoretical m/z 198.067526, Mass diff 0 (1.09 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False" +206.05997 20629 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO" +207.0323 12998 +207.10205 11773 "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3" +208.03143 7608 +209.08356 33809 +210.08681 4434 +223.06329 3229 +228.02113 3623 +252.07788 8357 "Theoretical m/z 252.078106, Mass diff 0 (0.9 ppm), SMILES *C(*)C(=O)OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C16H16O3-4H]+, Rule of HR False" +355.06982 6181 + +NAME: Flucythrinate_isomer1 +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2833.7 +PRECURSORMZ: 451.1593 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C26H23F2NO4 +INCHIKEY: GBIHOLCMZGAKNG-UHFFFAOYSA-N +INCHI: +SMILES: CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 73 +77.03861 47578 "Theoretical m/z 77.038578, Mass diff 0 (0.42 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True" +78.04647 12606 "Theoretical m/z 78.046403, Mass diff 0 (0.86 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False" +79.05428 17752 "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True" +89.03862 21908 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +90.04646 22093 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6" +91.05431 44702 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +94.0414 14884 "Theoretical m/z 94.041313, Mass diff 0 (0.92 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.04922 24032 "Theoretical m/z 95.049141, Mass diff 0 (0.83 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +103.05429 10637 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.06999 17936 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +106.04141 8249 "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O" +107.0492 208568 "Theoretical m/z 107.049141, Mass diff 0 (0.55 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +108.0525 24633 +114.03388 15984 "Theoretical m/z 114.033822, Mass diff 0 (0.51 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True" +115.05429 52515 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.04954 20987 "Theoretical m/z 116.049472, Mass diff 0 (0.58 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True" +117.06991 17562 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +119.08565 9800 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +121.06486 18386 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +123.04408 11835 "Theoretical m/z 123.044604, Mass diff 0 (0 ppm), Formula C7H7O2" +127.03095 33413 +128.06209 7807 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.06988 13217 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +131.08559 13625 "Theoretical m/z 131.085519, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1)C(*)C(C)C, Annotation [C10H14-3H]+, Rule of HR True" +132.04445 9814 "Theoretical m/z 132.044391, Mass diff 0 (0.44 ppm), SMILES *OC(C#N)C=1C=CC=C(*)C1, Annotation [C8H7NO-H]+, Rule of HR True" +133.06486 25170 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" +134.07266 8643 "Theoretical m/z 134.073165, Mass diff 0 (0 ppm), Formula C9H10O" +139.0542 13285 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +141.06993 43487 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +142.07774 9875 +145.06477 7872 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" +149.04489 16185 +151.02416 15217 +152.06204 84996 +153.06985 50974 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.07765 14273 +155.06035 11997 +156.03812 24124 +157.04596 741528 "Theoretical m/z 157.045948, Mass diff 0 (0.08 ppm), SMILES *C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C8H8F2O-H]+, Rule of HR True" +158.04932 68372 +163.00771 22953 +165.00484 11601 +167.05547 9069 +168.05705 23979 +169.06476 25196 "Theoretical m/z 169.064792, Mass diff 0 (0.19 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" +171.06155 59081 "Theoretical m/z 171.062146, Mass diff 0 (0 ppm), Formula C9H9F2O" +173.04094 41608 "Theoretical m/z 173.041411, Mass diff 0 (0 ppm), Formula C8H7F2O2" +178.06508 14396 "Theoretical m/z 178.062994, Mass diff -0.003 (0 ppm), Formula C10H10O3" +180.08073 59033 "Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" +181.06477 339918 "Theoretical m/z 181.064798, Mass diff 0 (0.15 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" +182.06821 48509 +183.08055 14893 "Theoretical m/z 183.080448, Mass diff 0 (0.56 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" +184.03307 141135 +185.03645 13253 +190.06508 8658 +197.05983 29711 "Theoretical m/z 197.059701, Mass diff 0 (0.65 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True" +198.06772 12695 "Theoretical m/z 198.067526, Mass diff 0 (0.98 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False" +199.0929 314386 "Theoretical m/z 199.092899, Mass diff 0 (0.01 ppm), SMILES *C(C1=CC=C(OC(F)F)C=C1)C(C)C, Annotation [C11H14F2O-H]+, Rule of HR True" +200.09628 40481 +201.03586 19271 "Theoretical m/z 201.035785, Mass diff 0 (0.37 ppm), SMILES *OC(=O)C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C9H8F2O3-H]+, Rule of HR True" +202.0388 8323 +206.06018 26498 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO" +207.03235 15731 +207.06795 15243 "Theoretical m/z 207.067862, Mass diff 0 (0.42 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-2H]+, Rule of HR False" +208.07593 20273 "Theoretical m/z 208.075687, Mass diff 0 (1.17 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True" +209.01166 71986 +209.08366 64899 "Theoretical m/z 209.083512, Mass diff 0 (0.71 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False" +210.08688 10189 +210.99083 7675 +225.04298 244372 +225.07846 244219 +226.04186 47316 +451.1593 18375 "Theoretical m/z 451.158967, Mass diff 0 (0.74 ppm), SMILES N#CC(OC(=O)C(C1=CC=C(OC(F)F)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C26H23F2NO4]+, Rule of HR False" + +NAME: Flucythrinate_isomer2 +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2862.3 +PRECURSORMZ: 451.15881 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C26H23F2NO4 +INCHIKEY: GBIHOLCMZGAKNG-UHFFFAOYSA-N +INCHI: +SMILES: CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 61 +75.02608 9835 "Theoretical m/z 75.024618, Mass diff -0.002 (0 ppm), Formula C3H4FO" +78.04642 11877 "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False" +90.04644 11871 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6" +92.06208 7175 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" +95.04919 16920 "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +95.08556 19345 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +103.05427 8719 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.06992 6626 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.04916 145936 "Theoretical m/z 107.049141, Mass diff 0 (0.18 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +108.05249 18718 +114.03386 12011 "Theoretical m/z 114.033822, Mass diff 0 (0.33 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True" +115.05424 36857 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +117.06983 10023 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +119.08559 7378 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +121.06478 13114 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +128.06198 6557 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +133.06477 21167 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" +134.03618 6817 "Theoretical m/z 134.036779, Mass diff 0 (0 ppm), Formula C8H6O2" +141.06984 26395 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +145.10106 8976 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13" +151.02406 7548 +152.06195 11820 +153.06979 34890 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.07327 8230 +155.08554 9240 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" +156.0379 21817 +157.04588 548015 "Theoretical m/z 157.045948, Mass diff 0 (0.43 ppm), SMILES *C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C8H8F2O-H]+, Rule of HR True" +158.04922 48818 +168.05705 12295 +169.03459 8562 "Theoretical m/z 169.03124, Mass diff -0.004 (0 ppm), Formula C5H7F2O4" +169.06462 22589 "Theoretical m/z 169.064792, Mass diff 0 (1.02 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" +171.06145 38776 "Theoretical m/z 171.062146, Mass diff 0 (0 ppm), Formula C9H9F2O" +173.04086 17505 "Theoretical m/z 173.041411, Mass diff 0 (0 ppm), Formula C8H7F2O2" +178.07767 7732 +180.08067 27264 "Theoretical m/z 180.08078, Mass diff 0 (-0.61 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" +181.06467 183257 "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" +182.06808 17540 +183.08017 12481 "Theoretical m/z 183.080448, Mass diff 0 (1.52 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" +184.03294 90567 +184.08815 8372 +185.03638 6447 +197.05974 8016 "Theoretical m/z 197.059701, Mass diff 0 (0.2 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True" +199.0928 214037 "Theoretical m/z 199.092899, Mass diff 0 (0.5 ppm), SMILES *C(C1=CC=C(OC(F)F)C=C1)C(C)C, Annotation [C11H14F2O-H]+, Rule of HR True" +200.09621 18311 +201.03571 30565 "Theoretical m/z 201.035785, Mass diff 0 (0.37 ppm), SMILES *OC(=O)C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C9H8F2O3-H]+, Rule of HR True" +206.06012 15284 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO" +207.03229 15547 +207.10191 11469 "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3" +209.08356 37763 "Theoretical m/z 209.083512, Mass diff 0 (0.23 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False" +210.08676 6151 +210.99084 6629 +211.06044 7976 +225.04286 126499 +225.07837 142583 +226.04186 36572 +227.02212 21444 +266.99918 6939 +281.05106 7481 +283.03043 6404 "Theoretical m/z 283.035932, Mass diff 0.005 (0 ppm), Formula C20H5F2" +285.00973 9335 "Theoretical m/z 285.014053, Mass diff 0.004 (0 ppm), Formula C22H2F" +299.06162 5597 "Theoretical m/z 299.067232, Mass diff 0.005 (0 ppm), Formula C21H9F2" + +NAME: cis-Fenvalerate +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2945 +PRECURSORMZ: 419.1279 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C25H22ClNO3 +INCHIKEY: NYPJDWWKZLNGGM-RPWUZVMVSA-N +INCHI: +SMILES: CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 65 +75.02608 14592 +77.03857 59264 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +78.04643 17589 "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" +79.05424 12359 "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +88.03068 11536 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +89.03858 111874 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +90.04639 17455 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6" +91.05426 37782 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +95.08555 16786 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +103.05421 34196 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.0699 13386 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +113.01526 26712 "Theoretical m/z 113.015257, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(Cl)C=C1, Annotation [C6H5Cl+H]+, Rule of HR True" +114.03378 33206 "Theoretical m/z 114.033822, Mass diff 0 (0.37 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True" +115.05422 155035 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.06203 64961 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" +117.06986 40815 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +124.00746 61833 +125.01525 1120647 "Theoretical m/z 125.015255, Mass diff 0 (0.04 ppm), SMILES *C(*)C1=CC=C(Cl)C=C1, Annotation [C7H7Cl-H]+, Rule of HR True" +126.01859 112807 +127.01228 363147 +128.06203 41546 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.06982 15483 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +131.08546 12477 "Theoretical m/z 131.085519, Mass diff 0 (0.45 ppm), SMILES *C1=CC=C(C=C1)C(*)C(C)C, Annotation [C10H14-3H]+, Rule of HR True" +139.03087 90597 "Theoretical m/z 139.031453, Mass diff 0 (0 ppm), Formula C8H8Cl" +140.04958 12352 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" +141.01009 65617 "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO" +141.06985 132381 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +143.00719 13904 +147.03142 35364 +151.02403 31766 +152.00226 300698 +152.06195 132072 +153.06975 77394 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +153.99933 56006 +154.07773 15741 +155.0602 16457 +165.06978 15733 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +167.06209 205940 "Theoretical m/z 167.062198, Mass diff 0 (0.65 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C(C)C, Annotation [C10H13Cl-H]+, Rule of HR True" +168.0569 58484 "Theoretical m/z 168.056967, Mass diff 0 (0.4 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False" +169.03464 41486 +169.06471 162993 "Theoretical m/z 169.064792, Mass diff 0 (0.49 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" +170.0126 11503 +170.07259 35482 "Theoretical m/z 170.072617, Mass diff 0 (0.16 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O]+, Rule of HR False" +171.00203 11332 "Theoretical m/z 171.000153, Mass diff -0.002 (0 ppm), Formula C11H4Cl" +178.0649 17341 "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3" +179.06042 13127 +180.08061 85110 "Theoretical m/z 180.08078, Mass diff 0 (-0.94 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" +181.06465 479338 "Theoretical m/z 181.064798, Mass diff 0 (0.82 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" +182.06808 69678 +190.06514 11516 "Theoretical m/z 190.062994, Mass diff -0.003 (0 ppm), Formula C11H10O3" +197.05952 60943 "Theoretical m/z 197.059701, Mass diff 0 (0.92 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True" +198.06729 29730 "Theoretical m/z 198.067526, Mass diff 0 (1.19 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False" +206.06001 44585 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO" +207.03223 29534 +207.06813 23357 +208.03139 26373 +209.01155 16664 +209.08351 115820 +210.08673 22656 +223.06335 12484 +225.04283 602857 "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl" +225.07832 590504 +226.04164 90837 "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN" +285.00961 12327 "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO" +419.1279 30668 "Theoretical m/z 419.128266, Mass diff 0 (0.87 ppm), SMILES N#CC(OC(=O)C(C1=CC=C(Cl)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C25H22ClNO3]+, Rule of HR False" + +NAME: trans-Fenvalerate +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2965.3 +PRECURSORMZ: 419.12869 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C25H22ClNO3 +INCHIKEY: NYPJDWWKZLNGGM-UHFFFAOYSA-N +INCHI: +SMILES: CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 82 +71.08554 7711 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" +73.04681 10862 +77.03858 16299 "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +79.05424 8628 "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +80.06208 3330 "Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8" +80.91576 3133 +81.06988 3747 "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +83.08556 3097 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11" +87.04416 3656 "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2" +88.03076 3573 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +89.03856 28448 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05426 16170 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +93.06995 3924 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +94.04134 13047 "Theoretical m/z 94.041313, Mass diff 0 (0.29 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.08552 3618 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +96.0934 3031 "Theoretical m/z 96.0939, Mass diff 0 (0 ppm), Formula C7H12" +102.04642 3711 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +103.05428 5490 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +104.06204 3832 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" +105.06993 7059 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +109.10121 3341 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13" +114.03381 7158 "Theoretical m/z 114.033822, Mass diff 0 (0.11 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True" +115.05422 19832 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.06208 20080 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" +117.06985 12445 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +121.06476 6311 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +124.00743 14435 +125.01526 302741 "Theoretical m/z 125.015255, Mass diff 0 (0.04 ppm), SMILES *C(*)C1=CC=C(Cl)C=C1, Annotation [C7H7Cl-H]+, Rule of HR True" +126.01864 26226 +127.01229 74137 +128.06198 12554 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.06985 6061 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +131.08563 7320 "Theoretical m/z 131.085519, Mass diff 0 (0.85 ppm), SMILES *C1=CC=C(C=C1)C(*)C(C)C, Annotation [C10H14-3H]+, Rule of HR True" +139.03091 26390 "Theoretical m/z 139.031453, Mass diff 0 (0 ppm), Formula C8H8Cl" +141.01016 18461 "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO" +141.06985 36405 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +147.06546 8247 +149.04478 6476 +151.024 9991 +152.00227 4231 +152.06195 30126 +153.00325 3032 +153.06982 19135 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +153.99933 13681 +154.0777 7049 +155.08548 5171 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" +165.06982 5298 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +166.0733 3468 +167.06207 54223 "Theoretical m/z 167.062198, Mass diff 0 (0.77 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C(C)C, Annotation [C10H13Cl-H]+, Rule of HR True" +168.05696 14804 "Theoretical m/z 168.056967, Mass diff 0 (0.04 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False" +169.03462 36311 +169.05924 21108 +179.08546 4064 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" +180.08073 15938 "Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" +181.06467 111029 "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" +182.06819 8898 +183.0804 6012 "Theoretical m/z 183.080448, Mass diff 0 (0.26 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" +191.00081 5435 +192.97998 3358 +196.97513 10079 +197.05966 7276 "Theoretical m/z 197.059701, Mass diff 0 (0.21 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True" +198.06732 7332 "Theoretical m/z 198.067526, Mass diff 0 (1.04 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False" +206.06024 6273 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO" +207.10207 3838 "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3" +208.0313 7578 +209.08366 10678 +210.08675 5559 +211.99058 3792 "Theoretical m/z 211.990316, Mass diff -0.001 (0 ppm), Formula C12H3ClNO" +223.06364 3465 +225.04283 148599 "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl" +225.07834 87530 +226.04158 29587 "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN" +227.0221 15595 "Theoretical m/z 227.026368, Mass diff 0.004 (0 ppm), Formula C14H8ClO" +228.02106 6429 +229.00133 8917 "Theoretical m/z 229.005632, Mass diff 0.004 (0 ppm), Formula C13H6ClO2" +251.00397 3618 +265.01971 5738 +267.99817 3123 "Theoretical m/z 267.995402, Mass diff -0.003 (0 ppm), Formula C18H3ClN" +283.03036 11754 "Theoretical m/z 283.031453, Mass diff 0.001 (0 ppm), Formula C20H8Cl" +324.98624 3642 "Theoretical m/z 324.984503, Mass diff -0.002 (0 ppm), Formula C24H2Cl" +341.01706 3741 "Theoretical m/z 341.015803, Mass diff -0.002 (0 ppm), Formula C25H6Cl" +419.12869 8535 "Theoretical m/z 419.128266, Mass diff 0 (1.01 ppm), SMILES N#CC(OC(=O)C(C1=CC=C(Cl)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C25H22ClNO3]+, Rule of HR False" + +NAME: Deltamethrin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 3045.5 +PRECURSORMZ: 489.12466 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H19Br2NO3 +INCHIKEY: OWZREIFADZCYQD-NSHGMRRFSA-N +INCHI: +SMILES: CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 144 +73.04682 6109 +74.04641 4386 +74.97178 1157 +76.03079 4920 "Theoretical m/z 76.030753, Mass diff 0 (0.49 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False" +77.03859 15839 "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +79.05425 3383 "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +79.92563 1996 +80.06211 2591 "Theoretical m/z 80.062054, Mass diff 0 (0.7 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False" +80.91576 2614 +81.92363 3400 +85.1012 4531 "Theoretical m/z 85.101179, Mass diff 0 (0.25 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12+H]+, Rule of HR True" +87.0441 1854 "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2" +88.95096 1647 +89.0386 5018 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +89.95053 1151 +90.04645 893 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6" +91.05428 30144 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.0621 10288 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" +93.06994 18118 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +94.04137 2501 "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +97.1012 1073 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13" +102.04642 3174 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +104.06209 4116 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" +105.06993 3640 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +106.0414 3391 "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O" +107.04924 3037 "Theoretical m/z 107.049141, Mass diff 0 (0.93 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +109.1012 2807 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13" +113.13238 1370 "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17" +114.03397 3197 "Theoretical m/z 114.033822, Mass diff 0 (1.29 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True" +116.062 3106 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" +117.01863 3231 +120.05693 1520 "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O" +128.06209 3048 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.06984 2893 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +133.01356 2148 +133.10121 2847 "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13" +134.10908 971 "Theoretical m/z 134.10955, Mass diff 0 (0 ppm), Formula C10H14" +135.11681 1928 "Theoretical m/z 135.116821, Mass diff 0 (-0.08 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True" +138.00792 1124 +139.05431 3624 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +142.07771 2077 +147.06555 9190 "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO" +149.13249 1731 "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17" +151.14793 1058 "Theoretical m/z 151.148676, Mass diff 0 (0 ppm), Formula C11H19" +152.06206 4040 +153.00334 3192 +153.06976 1741 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.98259 1623 +155.0855 2016 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" +162.96991 2227 +163.06074 1642 +164.94897 4087 +166.07318 1655 +166.92834 2539 +167.0554 3177 +169.03461 7625 +171.01392 4434 +171.98817 51678 +174.99394 1043 +179.03442 2660 +179.08551 1281 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" +179.96428 1900 "Theoretical m/z 179.966016, Mass diff 0.001 (0 ppm), Formula C4H7BrNO2" +180.08067 16942 "Theoretical m/z 180.08078, Mass diff 0 (-0.61 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" +180.98013 1804 +181.0647 88628 "Theoretical m/z 181.064798, Mass diff 0 (0.54 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" +182.06799 8941 +182.95955 2271 +183.27495 887 +184.0881 943 +191.00095 9064 +192.00044 3494 "Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16" +193.04985 3576 +197.05959 3886 "Theoretical m/z 197.059701, Mass diff 0 (0.56 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True" +197.13219 1585 "Theoretical m/z 197.133026, Mass diff 0 (0 ppm), Formula C15H17" +197.97476 1910 "Theoretical m/z 197.97658, Mass diff 0.001 (0 ppm), Formula C4H9BrNO3" +203.00092 982 +206.06027 4348 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO" +207.03229 40656 +208.03137 5965 "Theoretical m/z 208.033701, Mass diff 0.002 (0 ppm), Formula C7H15BrNO" +209.0116 5472 +209.08368 2994 +212.06384 4079 +213.00639 2981 +213.05748 1351 "Theoretical m/z 213.055169, Mass diff -0.003 (0 ppm), Formula C13H9O3" +215.08551 1759 "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11" +215.98541 2730 "Theoretical m/z 215.984744, Mass diff -0.001 (0 ppm), Formula C14O3" +221.08437 4719 +222.08392 2104 +223.02722 1109 +224.02643 1093 +226.04184 8433 "Theoretical m/z 226.044266, Mass diff 0.002 (0 ppm), Formula C7H17BrNO2" +229.00143 10038 +230.98068 1621 "Theoretical m/z 230.980937, Mass diff 0 (0 ppm), Formula C12H8Br" +234.9727 1028 "Theoretical m/z 234.975852, Mass diff 0.003 (0 ppm), Formula C11H8BrO" +240.0943 1187 +248.98883 1568 "Theoretical m/z 248.991502, Mass diff 0.002 (0 ppm), Formula C12H10BrO" +250.90617 6525 "Theoretical m/z 250.906543, Mass diff 0 (1.49 ppm), SMILES *C1C(C=C(Br)Br)C1(C)C, Annotation [C7H10Br2-H]+, Rule of HR True" +252.90463 24991 +252.98344 2526 "Theoretical m/z 252.986417, Mass diff 0.002 (0 ppm), Formula C11H10BrO2" +254.90257 8882 "Theoretical m/z 254.902014, Mass diff -0.001 (0 ppm), Formula C6H9Br2O" +254.96288 1930 "Theoretical m/z 254.965681, Mass diff 0.002 (0 ppm), Formula C10H8BrO3" +265.01978 5779 "Theoretical m/z 265.022802, Mass diff 0.002 (0 ppm), Formula C13H14BrO" +266.01993 3206 +266.99918 13519 "Theoretical m/z 267.002067, Mass diff 0.002 (0 ppm), Formula C12H12BrO2" +267.0686 2400 +267.99817 4604 +268.97842 5193 "Theoretical m/z 268.981331, Mass diff 0.002 (0 ppm), Formula C11H10BrO3" +270.97528 2364 "Theoretical m/z 270.975852, Mass diff 0 (0 ppm), Formula C14H8BrO" +271.02756 1676 +279.07202 2095 "Theoretical m/z 279.074838, Mass diff 0.002 (0 ppm), Formula C15H20Br" +285.00973 1242 "Theoretical m/z 285.012631, Mass diff 0.002 (0 ppm), Formula C12H14BrO3" +285.07947 5094 +286.00916 2061 "Theoretical m/z 286.00788, Mass diff -0.002 (0 ppm), Formula C11H13BrNO3" +287.00653 2243 "Theoretical m/z 287.007152, Mass diff 0 (0 ppm), Formula C15H12BrO" +295.10263 1817 +300.06073 4617 "Theoretical m/z 300.059916, Mass diff -0.001 (0 ppm), Formula C13H19BrNO2" +302.05896 985 +323.00699 2381 "Theoretical m/z 323.007152, Mass diff 0 (0 ppm), Formula C18H12BrO" +324.98645 4040 "Theoretical m/z 324.986417, Mass diff -0.001 (0 ppm), Formula C17H10BrO2" +327.99686 1275 "Theoretical m/z 327.997316, Mass diff 0 (0 ppm), Formula C16H11BrNO2" +339.03857 3477 "Theoretical m/z 339.038452, Mass diff -0.001 (0 ppm), Formula C19H16BrO" +341.01767 5920 "Theoretical m/z 341.017717, Mass diff -0.001 (0 ppm), Formula C18H14BrO2" +342.01788 2554 +343.99786 1644 "Theoretical m/z 343.99223, Mass diff -0.006 (0 ppm), Formula C16H11BrNO3" +344.97632 1961 "Theoretical m/z 344.970094, Mass diff -0.007 (0 ppm), Formula C10H19Br2O3" +345.97668 2638 "Theoretical m/z 345.980599, Mass diff 0.003 (0 ppm), Formula C13H18Br2N" +355.06986 3949 "Theoretical m/z 355.069752, Mass diff -0.001 (0 ppm), Formula C20H20BrO" +357.0657 4465 +387.00247 2777 "Theoretical m/z 387.002067, Mass diff -0.001 (0 ppm), Formula C22H12BrO2" +387.07144 1639 +399.00595 1401 +400.98492 1093 "Theoretical m/z 400.981331, Mass diff -0.004 (0 ppm), Formula C22H10BrO3" +401.98511 1228 +413.05759 928 +415.10706 2801 +416.10822 2490 +429.08856 3227 +430.08932 2048 +431.08691 2595 +432.08722 1382 +447.34723 2964 +475.07217 3739 +475.14255 2122 +504.10764 1890 + +NAME: Chlorpyrifos oxon +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1968.1 +PRECURSORMZ: 307.92197 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H11Cl3NO4P +INCHIKEY: OTMOUPHCTWPNSL-UHFFFAOYSA-N +INCHI: +SMILES: CCOP(=O)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 93 +75.02606 5795 +77.03854 8689 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +79.05421 10229 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" +80.91576 6251 +80.97361 34554 "Theoretical m/z 80.973606, Mass diff 0 (0.05 ppm), SMILES *OP(*)(=O)O*, Annotation [H3O3P-H]+, Rule of HR True" +87.99484 7710 "Theoretical m/z 87.995402, Mass diff 0 (0 ppm), Formula C3H3ClN" +90.99433 15903 "Theoretical m/z 90.99434, Mass diff 0 (0.11 ppm), SMILES *P(*)(=O)OCC, Annotation [C2H7O2P-3H]+, Rule of HR True" +91.05423 7956 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +97.10118 13163 +97.97922 75207 "Theoretical m/z 97.979752, Mass diff 0 (0 ppm), Formula C4HClN" +98.98415 134531 "Theoretical m/z 98.98472, Mass diff 0 (0 ppm), Formula H4O4P" +99.97622 21345 +105.06988 7870 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +106.94496 82884 "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2" +108.94201 59882 +109.0049 233500 "Theoretical m/z 109.004909, Mass diff 0 (0.08 ppm), SMILES *OP(*)(=O)OCC, Annotation [C2H7O3P-H]+, Rule of HR True" +110.93906 9710 +113.97414 12154 "Theoretical m/z 113.974666, Mass diff 0 (0 ppm), Formula C4HClNO" +119.08546 6909 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +120.94204 5589 +131.0855 6320 +132.94806 14900 "Theoretical m/z 132.945924, Mass diff -0.003 (0 ppm), Formula CH3Cl2O3" +133.95584 27539 "Theoretical m/z 133.956429, Mass diff 0 (0 ppm), Formula C4H2Cl2N" +134.94505 5844 +135.11684 7455 +135.9529 17775 +145.10114 7791 +149.95064 17171 "Theoretical m/z 149.951168, Mass diff 0 (0 ppm), Formula C3H2ClNO2P" +151.94777 10507 "Theoretical m/z 151.945688, Mass diff -0.003 (0 ppm), Formula C6ClNP" +159.11674 7871 +160.9429 12961 "Theoretical m/z 160.942969, Mass diff 0 (0.43 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1*, Annotation [C5H3Cl2NO-2H]+, Rule of HR False" +161.95078 7424 "Theoretical m/z 161.950794, Mass diff 0 (0.09 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1*, Annotation [C5H3Cl2NO-H]+, Rule of HR True" +163.9478 10746 "Theoretical m/z 163.945688, Mass diff -0.003 (0 ppm), Formula C7ClNP" +167.91679 37317 "Theoretical m/z 167.917281, Mass diff 0 (0 ppm), Formula C3HCl2NOP" +168.92459 131890 "Theoretical m/z 168.922426, Mass diff -0.003 (0 ppm), Formula H4Cl2O4P" +169.91383 44483 +170.9216 134959 +171.95169 16125 "Theoretical m/z 171.948757, Mass diff -0.003 (0 ppm), Formula C4H5Cl3N" +172.91875 37535 +177.9455 15520 "Theoretical m/z 177.946082, Mass diff 0 (0 ppm), Formula C4H2ClNO3P" +179.91682 20829 "Theoretical m/z 179.916904, Mass diff 0 (0.47 ppm), SMILES *C=1N=C(Cl)C(Cl)=CC1Cl, Annotation [C5H2Cl3N-H]+, Rule of HR True" +180.92459 13340 "Theoretical m/z 180.924729, Mass diff 0 (0.77 ppm), SMILES *C=1N=C(Cl)C(Cl)=CC1Cl, Annotation [C5H2Cl3N]+, Rule of HR False" +181.91373 8671 +182.92175 6792 "Theoretical m/z 182.925189, Mass diff 0.003 (0 ppm), Formula C4HCl2O4" +187.14789 7921 +189.16356 6040 +189.98181 32077 "Theoretical m/z 189.982468, Mass diff 0 (0 ppm), Formula C6H6ClNO2P" +191.97899 10723 "Theoretical m/z 191.976988, Mass diff -0.003 (0 ppm), Formula C9H4ClNP" +196.91951 281194 "Theoretical m/z 196.919648, Mass diff 0 (0.7 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H2Cl3NO]+, Rule of HR False" +197.92316 30739 +198.91653 253516 +199.92435 24542 "Theoretical m/z 199.922366, Mass diff -0.003 (0 ppm), Formula C7HCl2NP" +200.91356 81410 +201.92142 8257 "Theoretical m/z 201.92276, Mass diff 0.001 (0 ppm), Formula C3H3Cl2NO3P" +202.91087 7596 +205.93243 9174 "Theoretical m/z 205.932931, Mass diff 0 (0 ppm), Formula C6H3Cl2NOP" +206.94031 29286 "Theoretical m/z 206.940269, Mass diff -0.001 (0 ppm), Formula C9HClO2P" +207.92946 13213 "Theoretical m/z 207.933325, Mass diff 0.003 (0 ppm), Formula C2H5Cl2NO4P" +208.93724 30536 "Theoretical m/z 208.940839, Mass diff 0.003 (0 ppm), Formula C6H3Cl2O4" +209.92729 15647 "Theoretical m/z 209.927295, Mass diff 0 (0.03 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(*)(*)=O, Annotation [C5H4Cl2NO2P-H]+, Rule of HR True" +210.99078 7417 "Theoretical m/z 210.992698, Mass diff 0.001 (0 ppm), Formula C6H9ClO4P" +211.92448 8101 "Theoretical m/z 211.922366, Mass diff -0.003 (0 ppm), Formula C8HCl2NP" +223.94295 19304 "Theoretical m/z 223.943495, Mass diff 0 (0 ppm), Formula C6H5Cl2NO2P" +225.04277 8244 +225.94009 15950 "Theoretical m/z 225.938016, Mass diff -0.003 (0 ppm), Formula C9H3Cl2NP" +229.19476 6663 +240.90929 6439 +241.91696 541866 "Theoretical m/z 241.917675, Mass diff 0 (0 ppm), Formula C5H3Cl2NO4P" +242.92032 32488 +243.91408 347865 "Theoretical m/z 243.912372, Mass diff -0.002 (0 ppm), Formula C9HCl3NO" +244.21399 13134 +244.91745 20500 +245.9111 54352 +251.93748 6728 "Theoretical m/z 251.93786, Mass diff 0 (1.51 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(*)(=O)OCC, Annotation [C7H8Cl2NO3P-3H]+, Rule of HR True" +257.22623 11696 +259.88275 13548 "Theoretical m/z 259.883228, Mass diff 0 (1.84 ppm), SMILES *OP(*)(=O)OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H3Cl3NO3P-H]+, Rule of HR True" +261.88052 17356 "Theoretical m/z 261.878308, Mass diff -0.003 (0 ppm), Formula C8Cl3NOP" +268.97821 12675 +269.94836 381008 "Theoretical m/z 269.948413, Mass diff 0 (0.2 ppm), SMILES *OP(=O)(OC1=NC(Cl)=C(Cl)C=C1*)OCC, Annotation [C7H8Cl2NO4P-H]+, Rule of HR True" +270.9516 33395 +271.94546 246556 "Theoretical m/z 271.941302, Mass diff -0.005 (0 ppm), Formula C4H10Cl3NO4P" +272.94907 16751 +273.94244 31812 +277.89368 73737 "Theoretical m/z 277.893812, Mass diff 0 (0.48 ppm), SMILES *OP(=O)(O*)OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H3Cl3NO4P+H]+, Rule of HR True" +279.89072 73106 "Theoretical m/z 279.888873, Mass diff -0.002 (0 ppm), Formula C8H2Cl3NO2P" +281.88782 18790 +287.91391 8471 "Theoretical m/z 287.914539, Mass diff 0.001 (2.18 ppm), SMILES *P(=O)(OC1=NC(Cl)=C(Cl)C=C1Cl)OCC, Annotation [C7H7Cl3NO3P-H]+, Rule of HR True" +297.97955 174921 "Theoretical m/z 297.979725, Mass diff 0 (0.59 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(=O)(OCC)OCC, Annotation [C9H12Cl2NO4P-H]+, Rule of HR True" +298.98257 14997 +299.97653 108395 +300.06042 20068 +300.97998 10650 +301.97369 11266 + +NAME: lambda-Cyhalothrin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2585.3 +PRECURSORMZ: 449.1003 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C23H19ClF3NO3 +INCHIKEY: ZXQYGBMAQZUVMI-GCMPRSNUSA-N +INCHI: +SMILES: CC1(C)[C@@H](\C=C(/Cl)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 41 +75.02607 21074 "Theoretical m/z 75.024618, Mass diff -0.002 (0 ppm), Formula C3H4FO" +77.03859 83914 "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +79.05426 26414 "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +89.0386 23474 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05427 104355 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +93.06997 21923 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +95.04917 29882 "Theoretical m/z 95.049141, Mass diff 0 (0.31 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +109.04479 23297 "Theoretical m/z 109.045353, Mass diff 0 (0 ppm), Formula C7H6F" +114.03384 26572 "Theoretical m/z 114.033822, Mass diff 0 (0.15 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True" +115.05424 106324 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.04951 47140 "Theoretical m/z 116.049472, Mass diff 0 (0.32 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True" +127.03536 34574 "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2" +139.05426 41828 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +141.05103 964333 "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2" +145.0258 25674 "Theoretical m/z 145.02651, Mass diff 0 (0 ppm), Formula C7H4F3" +151.02406 30861 +152.062 254284 "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN" +153.06979 169294 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.07324 23030 +155.06026 22386 "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl" +159.0416 34850 "Theoretical m/z 159.044604, Mass diff 0.002 (0 ppm), Formula C10H7O2" +161.05722 300326 "Theoretical m/z 161.05726, Mass diff 0 (0.25 ppm), SMILES *C(=CC1C(*)C1(C)C)C(F)(F)F, Annotation [C8H11F3-3H]+, Rule of HR True" +168.05693 68358 "Theoretical m/z 168.056967, Mass diff 0 (0.22 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False" +169.0647 105447 "Theoretical m/z 169.064792, Mass diff 0 (0.55 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" +177.02759 26019 "Theoretical m/z 177.027719, Mass diff 0 (0.73 ppm), SMILES *C1C(C=C(Cl)C(*)(F)F)C1(C)C, Annotation [C8H11ClF2-3H]+, Rule of HR True" +178.06508 33451 "Theoretical m/z 178.062994, Mass diff -0.003 (0 ppm), Formula C10H10O3" +179.06032 35785 "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl" +180.08073 329106 "Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" +181.0647 2081925 "Theoretical m/z 181.064798, Mass diff 0 (0.54 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" +182.06804 271768 +183.08037 39087 "Theoretical m/z 183.080448, Mass diff 0 (0.42 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" +197.03386 577028 "Theoretical m/z 197.033939, Mass diff 0 (0.4 ppm), SMILES *C1C(C=C(Cl)C(F)(F)F)C1(C)C, Annotation [C8H10ClF3-H]+, Rule of HR True" +198.03719 75738 +199.03093 162571 +206.06004 49001 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO" +207.06796 63048 +208.07571 122351 "Theoretical m/z 208.075687, Mass diff 0 (0.11 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True" +209.08357 274066 +210.08684 63100 +225.04288 61505 "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl" +314.07883 29814 "Theoretical m/z 314.079274, Mass diff 0 (0 ppm), Formula C18H11F3NO" + +NAME: Tefluthrin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1811.8 +PRECURSORMZ: 383.08758 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H14ClF7O2 +INCHIKEY: ZFHGXWPMULPQSE-WTKPLQERSA-N +INCHI: +SMILES: CC1=C(F)C(F)=C(COC(=O)C2C(\C=C(/Cl)C(F)(F)F)C2(C)C)C(F)=C1F +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 26 +77.03858 280385 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +87.02296 197477 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +91.05427 592372 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +93.06993 244846 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +101.01977 347618 "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2" +107.02916 336119 "Theoretical m/z 107.029703, Mass diff 0 (0 ppm), Formula C7H4F" +125.01978 262532 "Theoretical m/z 125.020282, Mass diff 0 (0 ppm), Formula C7H3F2" +127.03537 2989056 "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2" +128.03871 229570 +137.01971 578238 "Theoretical m/z 137.020282, Mass diff 0 (0 ppm), Formula C8H3F2" +141.051 5219536 "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2" +142.05437 476028 +143.01024 233560 "Theoretical m/z 143.010309, Mass diff 0 (0.48 ppm), SMILES *C=1C(F)=C(*)C(=C(F)C1F)C, Annotation [C7H5F3-3H]+, Rule of HR True" +145.02589 279103 "Theoretical m/z 145.025959, Mass diff 0 (0.47 ppm), SMILES *C=1C(F)=C(*)C(=C(F)C1F)C, Annotation [C7H5F3-H]+, Rule of HR True" +157.02585 445659 "Theoretical m/z 157.025964, Mass diff 0 (0.73 ppm), SMILES *C=1C(F)=C(C(F)=C(F)C1C)C*, Annotation [C8H7F3-3H]+, Rule of HR True" +159.04155 316456 "Theoretical m/z 159.041614, Mass diff 0 (0.4 ppm), SMILES *C=1C(F)=C(C(F)=C(F)C1C)C*, Annotation [C8H7F3-H]+, Rule of HR True" +161.05719 1793897 "Theoretical m/z 161.05726, Mass diff 0 (0.43 ppm), SMILES *C(=CC1C(*)C1(C)C)C(F)(F)F, Annotation [C8H11F3-3H]+, Rule of HR True" +163.01645 236417 "Theoretical m/z 163.016544, Mass diff 0 (0.58 ppm), SMILES *C=1C(F)=C(F)C(=C(F)C1F)C, Annotation [C7H4F4-H]+, Rule of HR True" +165.02583 359237 +176.02438 404157 +177.03206 17756670 "Theoretical m/z 177.032184, Mass diff 0 (0.7 ppm), SMILES *CC1=C(F)C(F)=C(C(F)=C1F)C, Annotation [C8H6F4-H]+, Rule of HR True" +178.03536 1512541 +191.01131 191421 "Theoretical m/z 191.012003, Mass diff 0 (0 ppm), Formula C8H3F4O" +197.03381 3212558 "Theoretical m/z 197.033939, Mass diff 0 (0.65 ppm), SMILES *C1C(C=C(Cl)C(F)(F)F)C1(C)C, Annotation [C8H10ClF3-H]+, Rule of HR True" +198.03716 273577 +199.03088 1031588 "Theoretical m/z 199.031453, Mass diff 0 (0 ppm), Formula C13H8Cl" + +NAME: Transfluthrin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1902.5 +PRECURSORMZ: 338.04614 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H12Cl2F4O2 +INCHIKEY: DDVNRFNDOPPVQJ-HQJQHLMTSA-N +INCHI: +SMILES: CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=C(F)C(F)=CC(F)=C1F +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 55 +72.984 135721 "Theoretical m/z 72.983957, Mass diff 0 (0.59 ppm), SMILES *C(Cl)=CC(*)*, Annotation [C3H5Cl-3H]+, Rule of HR True" +75.00414 219782 "Theoretical m/z 75.004631, Mass diff 0 (0 ppm), Formula C3HF2" +77.03861 315433 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +79.05428 257644 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" +81.01356 97454 "Theoretical m/z 81.014053, Mass diff 0 (0 ppm), Formula C5H2F" +81.06994 152393 "Theoretical m/z 81.069878, Mass diff 0 (0.77 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +84.984 229683 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" +86.99969 168153 "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl" +89.03863 137478 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05428 3563412 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.05762 315817 +92.99474 83785 "Theoretical m/z 92.99521, Mass diff 0 (0 ppm), Formula C3F3" +93.06996 335026 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +95.04919 129490 "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +99.00413 221285 "Theoretical m/z 99.004631, Mass diff 0 (0 ppm), Formula C5HF2" +101.01979 117413 "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2" +108.96071 248360 "Theoretical m/z 108.960636, Mass diff 0 (0.68 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True" +109.06489 358466 "Theoretical m/z 109.06479, Mass diff 0 (0.92 ppm), SMILES *C(=O)C1C(C(*)*)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True" +110.95774 222972 +112.00748 80571 +113.00092 81353 "Theoretical m/z 113.001438, Mass diff 0 (0 ppm), Formula C3HF4" +113.01527 193389 "Theoretical m/z 113.015258, Mass diff 0 (0.11 ppm), SMILES *C(Cl)=CC(*)C(*)(C)C, Annotation [C6H11Cl-5H]+, Rule of HR True" +115.03094 103570 "Theoretical m/z 115.030908, Mass diff 0 (0.28 ppm), SMILES *C(Cl)=CC(*)C(*)(C)C, Annotation [C6H11Cl-3H]+, Rule of HR True" +119.06043 291199 +120.96069 114854 "Theoretical m/z 120.960634, Mass diff 0 (0.47 ppm), SMILES *C(*)C(*)C=C(Cl)Cl, Annotation [C4H6Cl2-3H]+, Rule of HR True" +122.95774 176220 +124.9556 85831 "Theoretical m/z 124.956095, Mass diff 0 (0 ppm), Formula C3H3Cl2O" +125.01534 365426 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" +127.03094 3306818 "Theoretical m/z 127.030908, Mass diff 0 (0.25 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" +128.03433 382819 +129.02795 1121039 "Theoretical m/z 129.028259, Mass diff 0 (0 ppm), Formula C4H8ClF2" +130.03139 119634 +137.00095 144372 "Theoretical m/z 137.001438, Mass diff 0 (0 ppm), Formula C5HF4" +137.05975 161977 "Theoretical m/z 137.060255, Mass diff 0 (0 ppm), Formula C8H9O2" +141.02591 120028 "Theoretical m/z 141.028259, Mass diff 0.002 (0 ppm), Formula C5H8ClF2" +143.01034 1309310 "Theoretical m/z 143.010309, Mass diff 0 (0.22 ppm), SMILES *C1=C(F)C=C(F)C(F)=C1C*, Annotation [C7H5F3-3H]+, Rule of HR True" +144.01375 84344 +149.04486 111851 +153.01015 198105 "Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO" +155.00717 75117 "Theoretical m/z 155.007524, Mass diff 0 (0 ppm), Formula C5H6ClF2O" +160.99196 75411 "Theoretical m/z 160.992481, Mass diff 0 (0 ppm), Formula C7H7Cl2" +163.01645 7489238 "Theoretical m/z 163.016544, Mass diff 0 (0.58 ppm), SMILES *CC=1C(F)=C(F)C=C(F)C1F, Annotation [C7H4F4-H]+, Rule of HR True" +164.01984 577055 +165.00458 1073062 +166.00792 77233 +167.00162 169406 +176.99576 159450 "Theoretical m/z 176.996353, Mass diff 0 (0 ppm), Formula C7HF4O" +189.03212 188907 "Theoretical m/z 189.032738, Mass diff 0 (0 ppm), Formula C9H5F4" +191.00232 80325 "Theoretical m/z 191.002491, Mass diff 0 (0.89 ppm), SMILES *C(=O)C1C(C=C(Cl)Cl)C1(C)C, Annotation [C8H10Cl2O-H]+, Rule of HR True" +243.07919 162500 "Theoretical m/z 243.079688, Mass diff 0 (0 ppm), Formula C13H11F4" +292.99878 141189 "Theoretical m/z 292.998712, Mass diff 0 (0.23 ppm), SMILES *C(Cl)=CC(*)C(*)C(=O)OCC=1C(F)=C(F)C=C(F)C1F, Annotation [C12H9ClF4O2-3H]+, Rule of HR True" +307.05072 95586 "Theoretical m/z 307.051281, Mass diff 0 (0 ppm), Formula C14H12ClF4O" +335.04565 602262 "Theoretical m/z 335.045642, Mass diff 0 (0.02 ppm), SMILES *C(Cl)=CC1C(C(=O)OCC=2C(F)=C(F)C=C(F)C2F)C1(C)C, Annotation [C15H13ClF4O2-H]+, Rule of HR True" +336.04907 95435 +337.04263 191767 + +NAME: cis-Permethrin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2686.3 +PRECURSORMZ: 375.05478 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C21H20Cl2O3 +INCHIKEY: RLLPVAHGXHCWKJ-HKUYNNGSSA-N +INCHI: +SMILES: CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=CC=CC(OC2=CC=CC=C2)=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 35 +77.0386 122044 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +78.04646 35948 "Theoretical m/z 78.046403, Mass diff 0 (0.73 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" +79.05428 34425 "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +89.03862 174542 "Theoretical m/z 89.038575, Mass diff 0 (0.5 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True" +90.04647 31073 "Theoretical m/z 90.046401, Mass diff 0 (0.77 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-2H]+, Rule of HR False" +91.05429 436047 "Theoretical m/z 91.054226, Mass diff 0 (0.71 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True" +115.05429 138131 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +127.03095 550642 "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" +128.06209 175988 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.02797 251794 +130.03139 31150 +139.05423 29418 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +141.06988 37237 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +152.06201 128686 +153.06985 427458 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.07765 168769 +155.06033 40228 "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl" +155.08548 351746 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" +156.08885 39178 +163.00758 308163 "Theoretical m/z 163.007587, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" +165.00464 205199 +165.06987 430868 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +166.07327 64548 +167.00165 29505 +168.05693 454171 +169.06032 80604 +181.06476 223111 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" +182.07265 136206 "Theoretical m/z 182.072623, Mass diff 0 (0.15 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False" +183.08038 2873350 "Theoretical m/z 183.080448, Mass diff 0 (0.37 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" +184.08372 449815 +193.07593 32400 "Theoretical m/z 193.078403, Mass diff 0.002 (0 ppm), Formula C12H14Cl" +218.04939 30618 +219.08066 36934 "Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O" +225.04292 31963 "Theoretical m/z 225.04491, Mass diff 0.001 (0 ppm), Formula C9H15Cl2O2" +255.05728 70393 "Theoretical m/z 255.057668, Mass diff 0 (0 ppm), Formula C16H12ClO" + +NAME: trans-Permethrin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2701.9 +PRECURSORMZ: 375.05478 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C21H20Cl2O3 +INCHIKEY: RLLPVAHGXHCWKJ-MJGOQNOKSA-N +INCHI: +SMILES: CC1([C@@H]([C@H]1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 39 +77.0386 89998 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +79.05428 24399 "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +89.03861 144267 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +90.04646 28973 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6" +91.05429 419906 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.05766 39375 +93.06997 44665 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +95.04922 32163 "Theoretical m/z 95.049141, Mass diff 0 (0.83 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +108.96074 24573 "Theoretical m/z 108.960636, Mass diff 0 (0.96 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True" +109.06482 34539 "Theoretical m/z 109.06479, Mass diff 0 (0.27 ppm), SMILES *C(=O)C1C(C(*)*)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True" +115.05427 152096 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.0576 22450 +119.06042 31463 +127.03095 532000 "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" +128.06209 151615 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.02797 244909 +130.0314 21956 +139.05424 44160 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +141.06988 69483 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +152.06203 105191 +153.06985 358315 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.07767 143242 +155.08548 264732 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" +156.08887 42405 +163.00758 318749 "Theoretical m/z 163.007587, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" +165.00462 200413 +165.06987 357098 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +166.07333 54206 +167.00165 36417 +168.05696 389725 +169.06036 90372 +181.06477 171677 "Theoretical m/z 181.064798, Mass diff 0 (0.15 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" +182.07266 120269 "Theoretical m/z 182.072623, Mass diff 0 (0.2 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False" +183.0804 2148120 "Theoretical m/z 183.080448, Mass diff 0 (0.26 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" +184.08377 342251 +185.08702 25043 +193.07596 31093 "Theoretical m/z 193.078403, Mass diff 0.002 (0 ppm), Formula C12H14Cl" +219.08066 22534 "Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O" +255.0573 44634 "Theoretical m/z 255.057668, Mass diff 0 (0 ppm), Formula C16H12ClO" + +NAME: cis-Allethrin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2071.8 +PRECURSORMZ: 285.00964 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H26O3 +INCHIKEY: ZCVAOQKBXKSDMS-UHFFFAOYSA-N +INCHI: +SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 51 +77.03857 28189 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +78.04641 3627 "Theoretical m/z 78.046398, Mass diff 0 (0.15 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-4H]+, Rule of HR False" +79.05422 114084 "Theoretical m/z 79.054223, Mass diff 0 (0.04 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-3H]+, Rule of HR True" +80.05756 7447 +80.91576 5079 +81.06988 167646 "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +82.07324 15296 +83.0855 5395 "Theoretical m/z 83.085524, Mass diff 0 (0.28 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10+H]+, Rule of HR True" +91.05424 44509 "Theoretical m/z 91.054229, Mass diff 0 (0.12 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-5H]+, Rule of HR True" +92.06205 7027 "Theoretical m/z 92.062054, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-4H]+, Rule of HR False" +93.0699 41981 "Theoretical m/z 93.069879, Mass diff 0 (0.23 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-3H]+, Rule of HR True" +94.04133 7185 "Theoretical m/z 94.041313, Mass diff 0 (0.18 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.08552 41118 "Theoretical m/z 95.085529, Mass diff 0 (0.09 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-H]+, Rule of HR True" +96.08888 4779 +97.1012 8812 "Theoretical m/z 97.101179, Mass diff 0 (0.22 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12+H]+, Rule of HR True" +104.06192 2446 "Theoretical m/z 104.062052, Mass diff 0 (1.27 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-6H]+, Rule of HR False" +105.06988 26241 "Theoretical m/z 105.069877, Mass diff 0 (0.03 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-5H]+, Rule of HR True" +106.07774 3017 "Theoretical m/z 106.077702, Mass diff 0 (0.36 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-4H]+, Rule of HR False" +107.08551 15735 "Theoretical m/z 107.085527, Mass diff 0 (0.16 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-3H]+, Rule of HR True" +108.05694 20025 "Theoretical m/z 108.056967, Mass diff 0 (0.25 ppm), SMILES *C(=O)C(=C(*)C)CC=C, Annotation [C7H10O-2H]+, Rule of HR False" +109.10114 7918 "Theoretical m/z 109.101175, Mass diff 0 (0.32 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True" +111.04401 2981 "Theoretical m/z 111.044056, Mass diff 0 (0.41 ppm), SMILES *OC1C(=C(*)C(=O)C1)C, Annotation [C6H8O2-H]+, Rule of HR True" +111.11678 5504 "Theoretical m/z 111.116825, Mass diff 0 (0.4 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-H]+, Rule of HR True" +116.06206 2359 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" +119.08556 7810 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +121.06475 17662 "Theoretical m/z 121.06479, Mass diff 0 (0.33 ppm), SMILES *C(=C(C(=O)C*)CC=C)C, Annotation [C8H12O-3H]+, Rule of HR True" +122.06799 2713 +123.11676 161507 "Theoretical m/z 123.116825, Mass diff 0 (0.53 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" +124.12018 16329 +125.0596 5034 "Theoretical m/z 125.059703, Mass diff 0 (0.83 ppm), SMILES *OC1C(=C(C(=O)C1)C*)C, Annotation [C7H10O2-H]+, Rule of HR True" +128.06195 4120 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +130.07761 2114 +133.06482 5107 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" +134.07256 3275 "Theoretical m/z 134.072623, Mass diff 0 (0.47 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O-2H]+, Rule of HR False" +135.08032 5794 "Theoretical m/z 135.080448, Mass diff 0 (0.95 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O-H]+, Rule of HR True" +136.08823 33292 "Theoretical m/z 136.088273, Mass diff 0 (0.31 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O]+, Rule of HR False" +137.09152 6315 +149.13231 2844 "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17" +150.04417 5103 +153.09084 12718 "Theoretical m/z 153.091001, Mass diff 0 (1.05 ppm), SMILES *OC1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O2+H]+, Rule of HR True" +168.11429 5728 +193.04967 3075 +210.01076 3623 +221.08417 4618 +223.06361 4912 +240.09386 3075 +252.98322 1767 +285.00964 7726 +326.96594 1685 +356.06967 6731 +417.03497 1843 + +NAME: trans-Allethrin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2075.1 +PRECURSORMZ: 301.05789 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H26O3 +INCHIKEY: ZCVAOQKBXKSDMS-UHFFFAOYSA-N +INCHI: +SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 47 +77.03854 47154 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +78.04639 11001 "Theoretical m/z 78.046398, Mass diff 0 (0.11 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-4H]+, Rule of HR False" +79.05421 185043 "Theoretical m/z 79.054223, Mass diff 0 (0.17 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-3H]+, Rule of HR True" +80.05749 14070 +80.91573 3163 +81.06986 245694 "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +82.0732 16380 +83.08545 3569 "Theoretical m/z 83.085524, Mass diff 0 (0.88 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10+H]+, Rule of HR True" +91.05421 117345 "Theoretical m/z 91.054229, Mass diff 0 (0.21 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-5H]+, Rule of HR True" +92.05756 10904 +93.06988 65191 "Theoretical m/z 93.069879, Mass diff 0 (0.01 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-3H]+, Rule of HR True" +94.04131 10420 "Theoretical m/z 94.041313, Mass diff 0 (-0.03 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.0855 63316 "Theoretical m/z 95.085529, Mass diff 0 (0.3 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-H]+, Rule of HR True" +96.08887 6089 +103.05421 4124 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.06985 33523 "Theoretical m/z 105.069877, Mass diff 0 (0.25 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-5H]+, Rule of HR True" +106.07327 6329 +107.08549 34703 "Theoretical m/z 107.085527, Mass diff 0 (0.34 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-3H]+, Rule of HR True" +108.05691 31851 "Theoretical m/z 108.056967, Mass diff 0 (0.53 ppm), SMILES *C(=O)C(=C(*)C)CC=C, Annotation [C7H10O-2H]+, Rule of HR False" +109.10116 10746 "Theoretical m/z 109.101175, Mass diff 0 (0.13 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True" +111.04398 3585 "Theoretical m/z 111.044056, Mass diff 0 (0.68 ppm), SMILES *OC1C(=C(*)C(=O)C1)C, Annotation [C6H8O2-H]+, Rule of HR True" +111.11684 3119 "Theoretical m/z 111.116825, Mass diff 0 (0.14 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-H]+, Rule of HR True" +115.05418 3425 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +119.04904 8690 "Theoretical m/z 119.049142, Mass diff 0 (0.86 ppm), SMILES *C1=C(C(=O)CC1*)CC=C, Annotation [C8H10O-3H]+, Rule of HR True" +121.06473 30147 "Theoretical m/z 121.06479, Mass diff 0 (0.5 ppm), SMILES *C(=C(C(=O)C*)CC=C)C, Annotation [C8H12O-3H]+, Rule of HR True" +122.10892 4851 +123.11674 260756 "Theoretical m/z 123.116825, Mass diff 0 (0.69 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" +124.12011 26556 +125.05964 7241 "Theoretical m/z 125.059703, Mass diff 0 (0.51 ppm), SMILES *OC1C(=C(C(=O)C1)C*)C, Annotation [C7H10O2-H]+, Rule of HR True" +133.06473 5951 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" +135.08037 3383 "Theoretical m/z 135.080448, Mass diff 0 (0.58 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O-H]+, Rule of HR True" +136.08816 55709 "Theoretical m/z 136.088273, Mass diff 0 (0.83 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O]+, Rule of HR False" +137.09142 7685 +139.11165 3724 "Theoretical m/z 139.111738, Mass diff 0 (0.63 ppm), SMILES *C(=O)C1C(C=C(C)C)C1(*)C, Annotation [C9H14O+H]+, Rule of HR True" +153.09082 21039 "Theoretical m/z 153.091001, Mass diff 0 (1.19 ppm), SMILES *OC1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O2+H]+, Rule of HR True" +154.0775 3701 +165.06969 2825 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +167.05522 4493 +168.11432 8785 +209.01143 3741 +221.08417 3143 +227.02193 3590 +237.16348 3050 "Theoretical m/z 237.164326, Mass diff 0 (0 ppm), Formula C18H21" +281.05087 4505 +285.00961 6199 +355.06961 4563 +359.02817 5503 + +NAME: cis-Cypermethrin_isomer1 +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2809.3 +PRECURSORMZ: 415.03662 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H19Cl2NO3 +INCHIKEY: KAATUXNTWXVJKI-NSHGMRRFSA-N +INCHI: +SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 80 +71.08553 9519 "Theoretical m/z 71.085524, Mass diff 0 (0.09 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10+H]+, Rule of HR True" +73.0468 6543 +75.02607 13304 +76.03078 5603 +77.03856 50472 "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +78.04641 10999 "Theoretical m/z 78.046403, Mass diff 0 (0.09 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" +79.05423 85538 "Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +80.06203 4496 "Theoretical m/z 80.062054, Mass diff 0 (0.3 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False" +81.0699 16871 "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +82.0777 6905 "Theoretical m/z 82.077704, Mass diff 0 (0.05 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-2H]+, Rule of HR False" +83.08553 8188 "Theoretical m/z 83.085529, Mass diff 0 (0.01 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True" +84.98397 4436 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" +89.03857 6375 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05425 23828 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.06205 17591 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" +93.06992 48544 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +94.07774 72686 "Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10" +95.08554 20713 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +96.08881 5993 +97.10124 5001 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13" +99.11686 4058 "Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15" +103.05421 5792 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.06992 15398 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.08553 13278 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" +115.05421 32285 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.04942 19272 "Theoretical m/z 116.049472, Mass diff 0 (0.45 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True" +119.0855 4808 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +123.11676 7641 "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15" +125.01533 5886 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" +127.03088 102233 "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" +128.062 22950 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.02791 11900 +135.1167 7001 "Theoretical m/z 135.116821, Mass diff 0 (-0.9 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True" +140.04935 5764 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" +141.06984 35669 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +142.07774 5538 +145.10089 7786 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13" +147.06545 12140 +151.02405 6605 +152.06197 36771 +153.00331 6812 +153.06972 33055 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +155.06033 4182 "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl" +163.00751 51893 "Theoretical m/z 163.007587, Mass diff 0 (0.47 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" +164.01082 5093 +165.00455 23021 +165.06975 6434 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +167.00156 7461 "Theoretical m/z 167.003045, Mass diff 0.001 (0 ppm), Formula C6H9Cl2O" +169.06454 26034 "Theoretical m/z 169.064792, Mass diff 0 (1.49 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" +170.06796 4715 +172.99597 39000 +173.94968 5611 "Theoretical m/z 173.951344, Mass diff 0.001 (0 ppm), Formula C6H2Cl2NO" +174.99385 20628 "Theoretical m/z 174.995067, Mass diff 0.001 (0 ppm), Formula C10H4ClO" +178.0649 12688 "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3" +179.06033 5617 "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl" +180.08066 33155 "Theoretical m/z 180.08078, Mass diff 0 (-0.67 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" +181.06467 392954 "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" +182.06804 43407 +192.98001 5461 +194.99583 4050 +197.05963 14743 "Theoretical m/z 197.059701, Mass diff 0 (0.36 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True" +198.95419 3943 +206.05998 27828 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO" +207.03224 23960 "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O" +207.10181 17154 "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3" +208.07565 23728 "Theoretical m/z 208.075687, Mass diff 0 (0.18 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True" +209.01155 12704 +209.08348 70404 "Theoretical m/z 209.083512, Mass diff 0 (0.15 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False" +210.08675 12542 +214.98561 4107 +221.0843 5177 "Theoretical m/z 221.086381, Mass diff 0.002 (0 ppm), Formula C11H19Cl2" +223.06351 6795 "Theoretical m/z 223.062781, Mass diff 0.001 (3.27 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2-2H]+, Rule of HR False" +225.04283 4609 "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2" +226.04163 5544 "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN" +265.01968 5158 "Theoretical m/z 265.018695, Mass diff -0.002 (0 ppm), Formula C14H11Cl2O" +266.01938 4396 +281.05102 7803 "Theoretical m/z 281.049995, Mass diff -0.002 (0 ppm), Formula C15H15Cl2O" +285.00958 40974 "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO" +301.05817 4633 "Theoretical m/z 301.055081, Mass diff -0.004 (0 ppm), Formula C18H15Cl2" +355.06967 4065 "Theoretical m/z 355.065646, Mass diff -0.005 (0 ppm), Formula C21H17Cl2O" + +NAME: trans-Cypermethrin_isomer1 +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2817.3 +PRECURSORMZ: 402.05316 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H19Cl2NO3 +INCHIKEY: KAATUXNTWXVJKI-UHFFFAOYSA-N +INCHI: +SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 72 +73.04679 3509 +74.01511 2261 "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False" +75.02609 2869 +76.03075 3016 "Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False" +77.03857 16047 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +79.05424 7453 "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +80.06206 2388 "Theoretical m/z 80.062054, Mass diff 0 (0.08 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False" +81.06988 2519 "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +83.08549 7231 "Theoretical m/z 83.085529, Mass diff 0 (0.47 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True" +84.9839 1955 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" +88.03084 2517 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +89.03854 3574 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05425 101230 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.06207 9216 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" +93.06989 9131 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +95.08554 4709 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +97.10115 2066 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13" +103.05426 2120 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.0699 3128 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +108.96059 5691 "Theoretical m/z 108.960636, Mass diff 0 (0.42 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True" +109.1012 12494 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13" +110.95766 3904 +111.11688 4360 "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15" +114.03378 8329 "Theoretical m/z 114.033822, Mass diff 0 (0.37 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True" +115.05421 10458 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.04945 10456 "Theoretical m/z 116.049472, Mass diff 0 (0.19 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True" +119.08559 8639 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +125.01535 4442 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" +127.03088 134997 "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" +127.14812 1974 "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19" +128.06206 14550 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.02791 44678 +139.05418 5345 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +141.06978 13197 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +142.07317 2650 +151.024 6578 +152.06195 34139 +153.00328 2060 +153.06969 19302 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.07759 3718 +155.08546 1757 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" +163.00752 74164 "Theoretical m/z 163.007587, Mass diff 0 (0.41 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" +164.01102 4619 +165.00453 45763 +167.00159 8144 +167.05534 8536 +168.05722 8969 "Theoretical m/z 168.056967, Mass diff 0 (1.5 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False" +169.03461 12391 +171.01372 3002 +178.07736 1802 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" +179.05977 1728 "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl" +180.08063 25663 "Theoretical m/z 180.08078, Mass diff 0 (-0.83 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" +181.06464 155107 "Theoretical m/z 181.064798, Mass diff 0 (0.87 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" +182.06812 22920 +183.08025 2917 "Theoretical m/z 183.080448, Mass diff 0 (1.08 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" +184.0881 1895 "Theoretical m/z 184.088273, Mass diff 0 (0.94 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O]+, Rule of HR False" +190.06461 1757 "Theoretical m/z 190.062994, Mass diff -0.002 (0 ppm), Formula C11H10O3" +197.05956 5178 "Theoretical m/z 197.059701, Mass diff 0 (0.72 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True" +206.06014 12266 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO" +207.03224 2283 "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O" +207.10194 5075 "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3" +208.03134 6571 "Theoretical m/z 208.029594, Mass diff -0.002 (0 ppm), Formula C8H12Cl2NO" +209.01152 2267 +209.08368 31139 +210.08688 4182 +227.02203 19844 "Theoretical m/z 227.024175, Mass diff 0.002 (0 ppm), Formula C8H13Cl2O3" +241.09155 2702 +251.85982 2059 +265.0199 4373 "Theoretical m/z 265.018695, Mass diff -0.002 (0 ppm), Formula C14H11Cl2O" +266.01984 2284 +299.06152 3833 +355.06976 2155 "Theoretical m/z 355.065646, Mass diff -0.005 (0 ppm), Formula C21H17Cl2O" + +NAME: cis-Cypermethrin_isomer2 +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2831.8 +PRECURSORMZ: 415.03766 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H19Cl2NO3 +INCHIKEY: KAATUXNTWXVJKI-NSHGMRRFSA-N +INCHI: +SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 95 +75.02606 2479 +76.03075 5060 "Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False" +77.03857 30262 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +79.05425 9764 "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +79.92562 2559 +80.91579 3733 +81.0699 2274 "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +82.07768 2193 "Theoretical m/z 82.077704, Mass diff 0 (0.29 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-2H]+, Rule of HR False" +88.03082 4924 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +89.03859 7018 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05426 40841 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.05766 8519 +93.06996 7515 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +97.10124 3178 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13" +98.03635 2416 +108.96067 5015 "Theoretical m/z 108.960636, Mass diff 0 (0.31 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True" +109.10117 10180 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13" +110.10908 2219 +110.95767 3711 +111.11683 3690 "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15" +113.03851 2012 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" +114.03384 7723 "Theoretical m/z 114.033822, Mass diff 0 (0.15 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True" +115.03095 4045 "Theoretical m/z 115.030908, Mass diff 0 (0.37 ppm), SMILES *C(Cl)=CC(*)C(*)(C)C, Annotation [C6H11Cl-3H]+, Rule of HR True" +116.04947 10707 "Theoretical m/z 116.049472, Mass diff 0 (0.02 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True" +118.99786 1934 +119.08545 10171 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +120.97701 5015 +123.11667 2746 "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15" +127.03088 116149 "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" +128.06203 15531 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.02792 39836 +130.07767 2397 +131.04927 5666 "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O" +131.08554 6570 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" +133.01347 3152 +135.06244 1804 +139.05424 5494 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +142.07771 3623 +146.93837 1912 +149.04478 6348 +153.00304 2845 +153.06978 29359 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +155.0855 7731 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" +156.03806 2969 +163.00751 67781 "Theoretical m/z 163.007587, Mass diff 0 (0.47 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" +164.01086 4341 +165.00459 47240 +166.00784 2732 +167.00146 5586 +168.05701 9867 "Theoretical m/z 168.056967, Mass diff 0 (0.25 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False" +171.95164 3433 +178.06509 5988 "Theoretical m/z 178.062994, Mass diff -0.003 (0 ppm), Formula C10H10O3" +178.96446 2215 "Theoretical m/z 178.96666, Mass diff 0.002 (0 ppm), Formula C6H5Cl2O2" +179.06035 4485 "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl" +180.08069 22605 "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" +180.98021 2986 "Theoretical m/z 180.98231, Mass diff 0.002 (0 ppm), Formula C6H7Cl2O2" +181.06468 170043 "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" +182.06808 3574 +191.00093 6119 +192.00035 3319 "Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16" +193.04985 2668 +194.99602 3895 +196.97522 2164 "Theoretical m/z 196.977224, Mass diff 0.001 (0 ppm), Formula C6H7Cl2O3" +197.05966 14805 "Theoretical m/z 197.059701, Mass diff 0 (0.21 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True" +197.97456 2704 "Theoretical m/z 197.974666, Mass diff 0 (0 ppm), Formula C11HClNO" +198.06744 4705 "Theoretical m/z 198.067526, Mass diff 0 (0.44 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False" +207.03229 40969 "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O" +207.1019 12659 "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3" +208.03154 12792 +209.01154 9948 +209.08345 26375 "Theoretical m/z 209.083512, Mass diff 0 (0.3 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False" +210.08666 2158 +211.06046 6684 +222.08366 2552 "Theoretical m/z 222.08163, Mass diff -0.003 (0 ppm), Formula C10H18Cl2N" +223.0634 4123 "Theoretical m/z 223.062781, Mass diff 0.001 (2.78 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2-2H]+, Rule of HR False" +228.02101 3223 "Theoretical m/z 228.021617, Mass diff 0 (0 ppm), Formula C13H7ClNO" +248.98839 2886 "Theoretical m/z 248.987395, Mass diff -0.002 (0 ppm), Formula C13H7Cl2O" +250.96756 3242 "Theoretical m/z 250.968853, Mass diff 0.001 (0 ppm), Formula C18Cl" +265.01987 2606 "Theoretical m/z 265.018695, Mass diff -0.002 (0 ppm), Formula C14H11Cl2O" +266.01932 2399 +281.05106 13683 "Theoretical m/z 281.049995, Mass diff -0.002 (0 ppm), Formula C15H15Cl2O" +282.04999 6076 +295.10315 2243 +301.05823 1745 "Theoretical m/z 301.055081, Mass diff -0.004 (0 ppm), Formula C18H15Cl2" +302.05862 3225 "Theoretical m/z 302.057855, Mass diff 0.001 (2.53 ppm), SMILES *OC1=CC=CC(=C1)C(C#N)OC(=O)C2C(C=C(*)Cl)C2(C)C, Annotation [C16H16ClNO3-3H]+, Rule of HR True" +341.01758 4932 "Theoretical m/z 341.01361, Mass diff -0.005 (0 ppm), Formula C19H11Cl2O2" +355.06979 3015 "Theoretical m/z 355.065646, Mass diff -0.005 (0 ppm), Formula C21H17Cl2O" +356.06943 2705 +361.02551 1956 "Theoretical m/z 361.018695, Mass diff -0.007 (0 ppm), Formula C22H11Cl2O" +415.03766 2093 +415.10611 2925 +416.03723 1940 +418.99466 1995 +429.08844 5174 +489.12549 1773 + +NAME: trans-Cypermethrin_isomer2 +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2841.7 +PRECURSORMZ: 415.03699 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H19Cl2NO3 +INCHIKEY: KAATUXNTWXVJKI-UHFFFAOYSA-N +INCHI: +SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 141 +70.07774 387 "Theoretical m/z 70.077698, Mass diff 0 (0.59 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10]+, Rule of HR False" +73.0284 1680 "Theoretical m/z 73.028954, Mass diff 0 (0 ppm), Formula C3H5O2" +74.01511 790 "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False" +75.02606 2066 +76.03075 830 +77.03857 6113 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +78.04643 2696 "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" +79.05423 4449 "Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +80.06201 907 "Theoretical m/z 80.062054, Mass diff 0 (0.55 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False" +80.91578 1713 +81.06991 3076 "Theoretical m/z 81.069878, Mass diff 0 (0.4 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +81.92355 1232 +84.09341 644 "Theoretical m/z 84.093354, Mass diff 0 (0.67 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12]+, Rule of HR False" +87.04411 2008 "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2" +89.03859 1487 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05426 28205 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.06204 2611 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" +93.06991 3649 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +94.04135 3047 "Theoretical m/z 94.041313, Mass diff 0 (0.39 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.08554 4562 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +96.08891 1586 +100.05191 378 "Theoretical m/z 100.051878, Mass diff 0 (0.32 ppm), SMILES *OC(=O)C(*)C(*)(C)C, Annotation [C5H10O2-2H]+, Rule of HR False" +102.04644 789 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +104.062 1408 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" +105.06989 4722 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +106.07782 885 "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10" +107.04913 12008 "Theoretical m/z 107.049141, Mass diff 0 (-0.1 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +108.96064 1208 "Theoretical m/z 108.960636, Mass diff 0 (0.04 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True" +109.10128 5701 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13" +114.03393 2279 "Theoretical m/z 114.033822, Mass diff 0 (0.94 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True" +115.05424 7598 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.04948 6013 "Theoretical m/z 116.049472, Mass diff 0 (0.06 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True" +117.01867 700 +117.06986 3548 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +118.07323 2268 +119.08559 3319 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +120.05701 1622 "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O" +121.06468 985 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +126.04633 954 +127.03089 37317 "Theoretical m/z 127.030908, Mass diff 0 (0.14 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" +128.062 4431 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.02788 13118 +130.07761 978 +131.08556 1414 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" +133.01355 810 +133.06482 3957 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" +135.11687 864 "Theoretical m/z 135.116821, Mass diff 0 (0.36 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True" +137.0085 715 +137.13235 1233 "Theoretical m/z 137.133026, Mass diff 0 (0 ppm), Formula C10H17" +138.98779 429 +139.05421 2414 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +140.06206 821 +141.06982 12231 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +142.07777 2574 +143.08553 2508 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" +145.10126 1539 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13" +147.06552 1339 "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO" +147.11678 701 "Theoretical m/z 147.117375, Mass diff 0 (0 ppm), Formula C11H15" +149.13258 730 "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17" +150.0444 755 +151.02403 1825 +152.06195 8863 +153.06984 7239 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.07762 1360 +154.98247 1118 +155.0603 2595 "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl" +155.08553 3869 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" +156.09312 594 +157.04588 15151 +161.13261 771 "Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17" +163.00749 21020 "Theoretical m/z 163.007587, Mass diff 0 (0.6 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" +163.05417 1652 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" +163.14807 1346 "Theoretical m/z 163.148676, Mass diff 0 (0 ppm), Formula C12H19" +164.01065 799 +164.94879 3281 +165.00453 11706 +165.06973 2089 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +165.16365 416 +167.00172 2043 +168.0571 4927 "Theoretical m/z 168.056967, Mass diff 0 (0.79 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False" +169.03462 9278 +169.06461 9382 "Theoretical m/z 169.064792, Mass diff 0 (1.08 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" +171.95175 1742 +173.1324 479 "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17" +175.14815 531 "Theoretical m/z 175.148676, Mass diff 0 (0 ppm), Formula C13H19" +179.08539 789 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" +180.08069 6679 "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" +181.06468 35788 "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" +182.06798 5706 +184.0332 3314 "Theoretical m/z 184.029594, Mass diff -0.004 (0 ppm), Formula C6H12Cl2NO" +184.08801 3326 "Theoretical m/z 184.088273, Mass diff 0 (1.43 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O]+, Rule of HR False" +191.00099 1197 +192.00058 453 +193.97964 420 "Theoretical m/z 193.979752, Mass diff 0 (0 ppm), Formula C12HClN" +195.99545 829 "Theoretical m/z 195.995402, Mass diff -0.001 (0 ppm), Formula C12H3ClN" +196.9751 3226 "Theoretical m/z 196.977224, Mass diff 0.002 (0 ppm), Formula C6H7Cl2O3" +197.05962 5945 "Theoretical m/z 197.059701, Mass diff 0 (0.41 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True" +198.95433 3122 +199.0928 6009 "Theoretical m/z 199.088968, Mass diff -0.004 (0 ppm), Formula C11H16ClO" +201.03603 450 "Theoretical m/z 201.03404, Mass diff -0.003 (0 ppm), Formula C15H5O" +201.16351 589 +202.07754 644 +206.05988 6096 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO" +207.10191 1505 "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3" +208.03139 1951 "Theoretical m/z 208.029594, Mass diff -0.002 (0 ppm), Formula C8H12Cl2NO" +209.01154 747 +209.08369 18868 "Theoretical m/z 209.083512, Mass diff 0 (0.85 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False" +210.08688 3123 +212.98785 2222 "Theoretical m/z 212.987395, Mass diff -0.001 (0 ppm), Formula C10H7Cl2O" +213.04038 1102 +214.98572 1209 "Theoretical m/z 214.989982, Mass diff 0.004 (0 ppm), Formula C12H4ClO2" +225.04286 13505 "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2" +225.07803 4373 "Theoretical m/z 225.078431, Mass diff 0 (1.78 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2]+, Rule of HR False" +226.04179 2950 +228.021 1588 "Theoretical m/z 228.021617, Mass diff 0 (0 ppm), Formula C13H7ClNO" +248.98802 2700 "Theoretical m/z 248.987395, Mass diff -0.001 (0 ppm), Formula C13H7Cl2O" +266.01968 462 "Theoretical m/z 266.024203, Mass diff 0.004 (0 ppm), Formula C18H4NO2" +266.99912 1961 "Theoretical m/z 267.000153, Mass diff 0 (0 ppm), Formula C19H4Cl" +267.99829 1626 +268.97855 2959 "Theoretical m/z 268.979417, Mass diff 0 (0 ppm), Formula C18H2ClO" +271.02768 687 "Theoretical m/z 271.02926, Mass diff 0.001 (0 ppm), Formula C13H13Cl2O2" +279.07223 434 "Theoretical m/z 279.070731, Mass diff -0.002 (0 ppm), Formula C16H17Cl2" +281.05112 1462 "Theoretical m/z 281.049995, Mass diff -0.002 (0 ppm), Formula C15H15Cl2O" +283.03046 2330 "Theoretical m/z 283.031453, Mass diff 0 (0 ppm), Formula C20H8Cl" +284.02988 1692 +285.00964 587 "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO" +285.07953 1070 "Theoretical m/z 285.081296, Mass diff 0.001 (0 ppm), Formula C15H19Cl2O" +286.00906 475 +295.10303 2431 +324.98648 1980 "Theoretical m/z 324.98231, Mass diff -0.005 (0 ppm), Formula C18H7Cl2O2" +326.96594 1368 "Theoretical m/z 326.961574, Mass diff -0.005 (0 ppm), Formula C17H5Cl2O3" +327.03546 724 "Theoretical m/z 327.034345, Mass diff -0.002 (0 ppm), Formula C19H13Cl2O" +339.03839 687 +342.99686 985 "Theoretical m/z 342.992875, Mass diff -0.005 (0 ppm), Formula C18H9Cl2O3" +357.0661 2511 +359.02835 3686 +361.02506 1599 "Theoretical m/z 361.018695, Mass diff -0.007 (0 ppm), Formula C22H11Cl2O" +400.98431 928 +415.03699 1393 +416.10632 913 +491.12134 551 + +NAME: cis-Cyfluthrin_isomer1 +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2764.2 +PRECURSORMZ: 401.0545 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H18Cl2FNO3 +INCHIKEY: QQODLKZGRKWIFG-QSFXBCCZSA-N +INCHI: +SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 66 +74.01516 3085 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.02612 5837 +77.03863 3309 "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +78.04647 7019 "Theoretical m/z 78.046403, Mass diff 0 (0.86 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" +78.91786 2764 +83.08559 5681 "Theoretical m/z 83.085529, Mass diff 0 (0.73 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True" +84.98397 3372 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" +87.04411 2496 +89.03864 2790 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05431 104071 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.05766 13388 +93.06998 6598 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +93.9414 2724 +94.0414 10717 "Theoretical m/z 94.041313, Mass diff 0 (0.92 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +104.06209 2446 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" +107.04917 5222 "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +107.08559 5580 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" +108.09358 2718 "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12" +108.96073 2148 "Theoretical m/z 108.960636, Mass diff 0 (0.86 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True" +115.05425 3744 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +119.08551 7665 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +120.05713 2961 "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O" +125.01531 2376 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" +127.03095 113874 "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" +129.02802 38935 +135.0625 2059 "Theoretical m/z 135.061003, Mass diff -0.002 (0 ppm), Formula C9H8F" +139.05424 6908 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +149.04491 4342 +151.02414 13757 +152.06206 4237 "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN" +159.06033 2846 "Theoretical m/z 159.061003, Mass diff 0 (0 ppm), Formula C11H8F" +161.13252 2200 "Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17" +163.00761 69958 "Theoretical m/z 163.007587, Mass diff 0 (0.14 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" +164.01088 3431 +165.00465 35079 +166.07758 1999 "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10" +169.03467 11647 +169.06454 10267 "Theoretical m/z 169.064792, Mass diff 0 (1.49 ppm), SMILES *C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" +170.05272 13845 "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N" +171.06052 6825 "Theoretical m/z 171.061003, Mass diff 0 (0 ppm), Formula C12H8F" +177.05727 3428 +178.07768 5743 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" +183.08054 2972 "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O" +184.0881 9243 "Theoretical m/z 184.089302, Mass diff 0.001 (0 ppm), Formula C10H15ClN" +198.07159 13404 "Theoretical m/z 198.071903, Mass diff 0 (0 ppm), Formula C13H9FN" +199.05534 85192 "Theoretical m/z 199.055368, Mass diff 0 (0.14 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True" +200.05859 18126 +205.05299 2987 "Theoretical m/z 205.052212, Mass diff 0.001 (3.79 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-4H]+, Rule of HR False" +206.06009 190039 "Theoretical m/z 206.060037, Mass diff 0 (0.26 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True" +207.03238 32947 "Theoretical m/z 207.032629, Mass diff 0 (1.2 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False" +207.06338 10910 +210.99104 2988 "Theoretical m/z 210.995067, Mass diff 0.003 (0 ppm), Formula C13H4ClO" +211.06055 3391 +215.05035 6742 "Theoretical m/z 215.050287, Mass diff 0 (0.29 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-3H]+, Rule of HR True" +216.05824 3291 "Theoretical m/z 216.058112, Mass diff 0 (0.59 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False" +223.06384 13436 "Theoretical m/z 223.062781, Mass diff 0.001 (4.75 ppm), SMILES *OC(C#N)C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C14H11NO2-2H]+, Rule of HR False" +224.05051 4861 "Theoretical m/z 224.051167, Mass diff 0 (0 ppm), Formula C14H7FNO" +226.04163 2447 "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN" +227.0222 37560 "Theoretical m/z 227.026368, Mass diff 0.004 (0 ppm), Formula C14H8ClO" +227.0398 23460 "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO" +228.07744 3209 +285.07965 2812 "Theoretical m/z 285.07956, Mass diff 0 (0.32 ppm), SMILES *C(*)C(=O)OC(C#N)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C16H12FNO3]+, Rule of HR False" +300.06085 2408 "Theoretical m/z 300.059145, Mass diff -0.002 (0 ppm), Formula C17H12ClFNO" +313.11368 2626 +342.99674 3076 +344.97629 2326 + +NAME: trans-Cyfluthrin_isomer1 +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2779.2 +PRECURSORMZ: 401.05386 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H18Cl2FNO3 +INCHIKEY: QQODLKZGRKWIFG-ZAAXVRCTSA-N +INCHI: +SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 77 +71.08553 5654 "Theoretical m/z 71.085524, Mass diff 0 (0.09 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10+H]+, Rule of HR True" +75.02609 9982 "Theoretical m/z 75.024618, Mass diff -0.002 (0 ppm), Formula C3H4FO" +77.03858 23059 "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +79.05425 13334 "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +81.06991 6305 "Theoretical m/z 81.069878, Mass diff 0 (0.4 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +82.07772 2814 "Theoretical m/z 82.077704, Mass diff 0 (0.2 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-2H]+, Rule of HR False" +83.08553 4858 "Theoretical m/z 83.085529, Mass diff 0 (0.01 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True" +84.98392 3303 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" +85.1012 8366 "Theoretical m/z 85.101179, Mass diff 0 (0.25 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12+H]+, Rule of HR True" +89.03859 2585 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05428 148204 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.06206 12517 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" +93.06994 12385 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +94.04137 3441 "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.08559 9405 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +98.99971 2559 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +105.06991 5326 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.04919 4750 "Theoretical m/z 107.049141, Mass diff 0 (0.46 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +108.96065 8612 "Theoretical m/z 108.960636, Mass diff 0 (0.13 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True" +109.0649 18323 "Theoretical m/z 109.06479, Mass diff 0 (1.01 ppm), SMILES *C(=O)C1C(C(*)*)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True" +110.95779 7642 +115.05418 2484 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +119.06031 13834 +120.97719 3115 +121.06478 8601 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +125.01537 7569 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" +127.03091 192499 "Theoretical m/z 127.030908, Mass diff 0 (0.02 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" +128.06203 24238 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.02795 61862 +130.06529 3159 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" +132.02443 10838 "Theoretical m/z 132.024408, Mass diff 0 (0.17 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-3H]+, Rule of HR True" +133.04472 14805 "Theoretical m/z 133.045353, Mass diff 0 (0 ppm), Formula C9H6F" +134.04019 4536 "Theoretical m/z 134.040058, Mass diff 0 (0.99 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-H]+, Rule of HR True" +135.06249 2560 "Theoretical m/z 135.061003, Mass diff -0.002 (0 ppm), Formula C9H8F" +139.05418 9493 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +151.02405 19048 +153.0034 5664 +159.06036 14681 "Theoretical m/z 159.061003, Mass diff 0 (0 ppm), Formula C11H8F" +163.00754 103177 "Theoretical m/z 163.007587, Mass diff 0 (0.29 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" +164.01076 6876 +165.00456 64242 +166.00794 3034 +167.0016 11619 +167.0553 7972 +169.03462 11413 +169.06453 11784 "Theoretical m/z 169.064792, Mass diff 0 (1.55 ppm), SMILES *C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" +170.05249 25181 "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N" +171.06046 10416 "Theoretical m/z 171.061003, Mass diff 0 (0 ppm), Formula C12H8F" +172.06799 2355 +177.05739 9944 "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3" +178.07767 2926 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" +179.04915 16319 "Theoretical m/z 179.04969, Mass diff 0 (0 ppm), Formula C13H7O" +181.06474 3814 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" +186.04733 4016 "Theoretical m/z 186.047553, Mass diff 0 (1.2 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-2H]+, Rule of HR False" +187.05502 6255 "Theoretical m/z 187.055378, Mass diff 0 (1.91 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-H]+, Rule of HR True" +198.07117 17756 "Theoretical m/z 198.06808, Mass diff -0.004 (0 ppm), Formula C13H10O2" +199.05527 155880 "Theoretical m/z 199.055368, Mass diff 0 (0.49 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True" +200.0585 19907 +206.06003 234217 "Theoretical m/z 206.060037, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True" +207.03232 29200 "Theoretical m/z 207.032629, Mass diff 0 (1.49 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False" +207.06331 36186 +209.01152 2624 +210.99075 4236 "Theoretical m/z 210.992875, Mass diff 0.002 (0 ppm), Formula C7H9Cl2O3" +211.06047 4170 +215.05022 16705 "Theoretical m/z 215.050287, Mass diff 0 (0.31 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-3H]+, Rule of HR True" +216.05827 4818 "Theoretical m/z 216.058112, Mass diff 0 (0.73 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False" +224.05057 6614 "Theoretical m/z 224.047344, Mass diff -0.004 (0 ppm), Formula C14H8O3" +225.04286 2917 "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2" +226.04178 39322 "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN" +227.02212 35676 "Theoretical m/z 227.024175, Mass diff 0.002 (0 ppm), Formula C8H13Cl2O3" +227.03966 30702 "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO" +228.02115 7105 +228.03928 6125 +229.0015 2603 +267.99799 3124 "Theoretical m/z 267.996545, Mass diff -0.002 (0 ppm), Formula C15H4ClFNO" +268.97839 5515 "Theoretical m/z 268.979417, Mass diff 0 (0 ppm), Formula C18H2ClO" +283.03049 5800 "Theoretical m/z 283.031453, Mass diff 0 (0 ppm), Formula C20H8Cl" + +NAME: cis-Cyfluthrin_isomer2 +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2787.2 +PRECURSORMZ: 431.08688 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H18Cl2FNO3 +INCHIKEY: QQODLKZGRKWIFG-CVAIRZPRSA-N +INCHI: +SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 89 +71.08554 5063 "Theoretical m/z 71.085524, Mass diff 0 (0.23 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10+H]+, Rule of HR True" +74.01513 2124 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +76.03078 3487 "Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False" +77.03859 18424 "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +80.91579 1602 +81.92351 1652 +83.08554 3725 "Theoretical m/z 83.085529, Mass diff 0 (0.13 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True" +84.0934 2952 "Theoretical m/z 84.093354, Mass diff 0 (0.55 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12]+, Rule of HR False" +85.10123 7668 "Theoretical m/z 85.101179, Mass diff 0 (0.6 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12+H]+, Rule of HR True" +86.9859 2126 +87.04417 1379 "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2" +89.03864 3124 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05429 45029 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.06206 9763 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" +103.05426 3072 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +104.06214 2947 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" +108.96072 4580 "Theoretical m/z 108.960636, Mass diff 0 (0.77 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True" +110.95758 2118 +111.11694 2527 "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15" +116.0621 1543 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" +117.01865 2833 +117.06992 6488 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +121.06479 5745 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +123.11684 3375 "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15" +127.03093 2731 "Theoretical m/z 127.030908, Mass diff 0 (0.17 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" +127.14804 1357 "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19" +130.03131 2195 "Theoretical m/z 130.029289, Mass diff -0.003 (0 ppm), Formula C8H4NO" +131.08556 3803 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" +132.02457 7497 "Theoretical m/z 132.024408, Mass diff 0 (1.23 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-3H]+, Rule of HR True" +133.01355 6658 +134.03998 2315 "Theoretical m/z 134.040058, Mass diff 0 (0.58 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-H]+, Rule of HR True" +137.00851 1382 +139.05426 5191 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +147.06558 2892 "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO" +147.11685 1742 "Theoretical m/z 147.117375, Mass diff 0 (0 ppm), Formula C11H15" +150.04443 1386 +152.06223 3001 "Theoretical m/z 152.06423, Mass diff 0.001 (0 ppm), Formula C6H12ClFN" +154.0777 3245 "Theoretical m/z 154.07988, Mass diff 0.002 (0 ppm), Formula C6H14ClFN" +159.06029 9955 +163.00755 53522 "Theoretical m/z 163.007587, Mass diff 0 (0.23 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" +165.00459 5013 +165.06984 1787 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +166.07327 2836 +170.05261 6118 "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N" +171.95178 1675 +172.06805 1854 +177.05737 6502 "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3" +178.0778 1583 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" +179.08537 3084 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" +181.06454 3396 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" +183.08037 2770 "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O" +186.04735 4300 "Theoretical m/z 186.047553, Mass diff 0 (1.09 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-2H]+, Rule of HR False" +191.00098 3315 +192.98027 2439 +194.99582 2261 +196.97519 4601 "Theoretical m/z 196.977224, Mass diff 0.001 (0 ppm), Formula C6H7Cl2O3" +197.97458 1456 "Theoretical m/z 197.974666, Mass diff 0 (0 ppm), Formula C11HClNO" +206.06004 135483 "Theoretical m/z 206.060037, Mass diff 0 (0.01 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True" +207.03236 33009 "Theoretical m/z 207.032629, Mass diff 0 (1.3 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False" +207.06332 12799 +208.03149 2114 "Theoretical m/z 208.03293, Mass diff 0.001 (0 ppm), Formula C11H8ClFN" +209.01161 8003 +209.08153 1624 +210.99095 1813 "Theoretical m/z 210.992875, Mass diff 0.001 (0 ppm), Formula C7H9Cl2O3" +216.05847 2887 "Theoretical m/z 216.058112, Mass diff 0 (1.66 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False" +223.06377 2988 "Theoretical m/z 223.062781, Mass diff 0.001 (4.43 ppm), SMILES *OC(C#N)C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C14H11NO2-2H]+, Rule of HR False" +226.04187 19959 "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN" +227.03975 18340 "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO" +228.02124 6616 "Theoretical m/z 228.021617, Mass diff 0 (0 ppm), Formula C13H7ClNO" +228.03891 3488 +229.00153 3673 +230.98062 4905 +239.09496 3860 +265.02002 2442 "Theoretical m/z 265.019838, Mass diff -0.001 (0 ppm), Formula C11H12Cl2FO2" +281.05118 5993 +282.05121 1573 +285.00973 4035 "Theoretical m/z 285.010717, Mass diff 0 (0 ppm), Formula C19H6ClO" +300.06073 3752 "Theoretical m/z 300.059145, Mass diff -0.002 (0 ppm), Formula C17H12ClFNO" +301.05826 4161 "Theoretical m/z 301.056224, Mass diff -0.003 (0 ppm), Formula C15H16Cl2FO" +327.03558 2535 "Theoretical m/z 327.034936, Mass diff 0.001 (1.97 ppm), SMILES *C1=CC(=CC=C1F)C(OC(=O)C2C(C=C(Cl)Cl)C2(C)C)C(*)(*)*, Annotation [C16H17Cl2FO2-3H]+, Rule of HR True" +341.01788 4116 "Theoretical m/z 341.016946, Mass diff -0.001 (0 ppm), Formula C22H7ClFO" +344.97607 4369 "Theoretical m/z 344.975475, Mass diff -0.001 (0 ppm), Formula C20H3ClFO3" +357.06616 1962 "Theoretical m/z 357.069375, Mass diff 0.003 (0 ppm), Formula C20H15ClFO3" +360.02817 2440 "Theoretical m/z 360.022759, Mass diff -0.006 (0 ppm), Formula C21H8ClFNO2" +399.00568 1941 "Theoretical m/z 398.999103, Mass diff -0.007 (0 ppm), Formula C21H10Cl2FO3" +400.98483 2213 +429.08865 2862 +431.08688 3223 +549.16266 1672 + +NAME: trans-Cyfluthrin_Isomer2 +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2793.6 +PRECURSORMZ: 429.08887 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H18Cl2FNO3 +INCHIKEY: QQODLKZGRKWIFG-UHFFFAOYSA-N +INCHI: +SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 104 +73.04681 4230 "Theoretical m/z 73.045353, Mass diff -0.002 (0 ppm), Formula C4H6F" +74.01512 2702 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +77.0386 9757 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +79.05425 4635 "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +79.92564 2475 +81.0136 1427 "Theoretical m/z 81.014053, Mass diff 0 (0 ppm), Formula C5H2F" +81.0699 3656 "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +81.92364 2914 +83.08554 4804 "Theoretical m/z 83.085529, Mass diff 0 (0.13 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True" +84.09336 1250 "Theoretical m/z 84.093354, Mass diff 0 (0.07 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12]+, Rule of HR False" +88.95087 1897 +95.08555 4577 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +101.0598 1166 "Theoretical m/z 101.059708, Mass diff 0 (0.91 ppm), SMILES COC(=O)CC[CH2+], Annotation [C5H9O2]+, Rule of HR True" +103.05432 2216 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +104.0621 3046 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" +105.06994 3258 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +106.07779 3674 "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10" +107.04917 2407 "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +108.09348 1135 "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12" +108.96075 2983 "Theoretical m/z 108.960636, Mass diff 0 (1.05 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True" +115.05428 3333 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +118.07777 4231 +121.06486 1193 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +123.11674 1263 "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15" +125.0153 2381 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" +127.03092 51873 "Theoretical m/z 127.030908, Mass diff 0 (0.09 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" +127.14815 1571 "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19" +128.06201 10304 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.02791 28291 +132.02441 2842 "Theoretical m/z 132.024408, Mass diff 0 (0.02 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-3H]+, Rule of HR True" +133.01335 7614 +134.04018 1644 "Theoretical m/z 134.040058, Mass diff 0 (0.91 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-H]+, Rule of HR True" +138.98791 1538 +141.16376 1115 +146.07256 1334 "Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O" +149.04483 6455 +149.13246 1564 "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17" +151.02409 10695 +152.06183 2463 "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN" +153.00333 4110 +153.0697 3536 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.07764 1095 "Theoretical m/z 154.07988, Mass diff 0.002 (0 ppm), Formula C6H14ClFN" +159.11673 2863 "Theoretical m/z 159.117375, Mass diff 0 (0 ppm), Formula C12H15" +163.00755 28547 "Theoretical m/z 163.007587, Mass diff 0 (0.23 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" +164.01092 2317 +165.00456 21174 +165.06981 3165 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +166.07317 1825 +167.00177 4485 +169.03462 7641 +170.05254 11559 "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N" +171.01373 1288 "Theoretical m/z 171.014359, Mass diff 0 (0 ppm), Formula C6H10Cl2F" +171.11664 1269 "Theoretical m/z 171.117375, Mass diff 0 (0 ppm), Formula C13H15" +178.07754 2074 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" +179.04921 4811 "Theoretical m/z 179.04969, Mass diff 0 (0 ppm), Formula C13H7O" +179.96388 1240 "Theoretical m/z 179.965245, Mass diff 0.001 (0 ppm), Formula C8ClFNO" +187.05524 4136 "Theoretical m/z 187.055378, Mass diff 0 (0.74 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-H]+, Rule of HR True" +191.00102 3073 +192.00015 1085 "Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16" +192.98019 3817 +193.04991 4191 +194.09624 2201 "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N" +196.97527 1658 "Theoretical m/z 196.977224, Mass diff 0.001 (0 ppm), Formula C6H7Cl2O3" +198.07138 9306 "Theoretical m/z 198.06808, Mass diff -0.004 (0 ppm), Formula C13H10O2" +199.05522 40328 "Theoretical m/z 199.055368, Mass diff 0 (0.74 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True" +200.05827 10267 +202.07812 1159 "Theoretical m/z 202.078843, Mass diff 0.001 (3.58 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO]+, Rule of HR False" +206.06003 107486 "Theoretical m/z 206.060037, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True" +207.0323 22767 "Theoretical m/z 207.032629, Mass diff 0 (1.59 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False" +207.06334 11800 +209.01161 6119 +210.01073 1101 "Theoretical m/z 210.011052, Mass diff 0 (0 ppm), Formula C13H5ClN" +210.99097 3578 "Theoretical m/z 210.992875, Mass diff 0.001 (0 ppm), Formula C7H9Cl2O3" +212.05951 3131 +213.05737 1864 +215.05012 8532 "Theoretical m/z 215.050287, Mass diff 0 (0.77 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-3H]+, Rule of HR True" +216.05846 2685 "Theoretical m/z 216.058112, Mass diff 0 (1.61 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False" +223.06366 4015 "Theoretical m/z 223.062781, Mass diff 0.001 (3.94 ppm), SMILES *OC(C#N)C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C14H11NO2-2H]+, Rule of HR False" +226.04182 17924 "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN" +228.03877 2990 +230.98067 1226 +237.07901 1501 "Theoretical m/z 237.081296, Mass diff 0.002 (0 ppm), Formula C11H19Cl2O" +254.96245 1080 "Theoretical m/z 254.963767, Mass diff 0.001 (0 ppm), Formula C17ClO" +265.0199 3829 "Theoretical m/z 265.019838, Mass diff -0.001 (0 ppm), Formula C11H12Cl2FO2" +266.99908 2739 "Theoretical m/z 267.000153, Mass diff 0.001 (0 ppm), Formula C19H4Cl" +267.06885 1627 "Theoretical m/z 267.069012, Mass diff 0 (0.61 ppm), SMILES *C(*)C(*)(*)OC(C#N)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C16H14FNO2-4H]+, Rule of HR False" +283.0304 4748 "Theoretical m/z 283.031453, Mass diff 0.001 (0 ppm), Formula C20H8Cl" +284.02933 3279 +285.00964 2307 "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO" +295.10342 2742 +300.06079 2839 "Theoretical m/z 300.059145, Mass diff -0.002 (0 ppm), Formula C17H12ClFNO" +301.05817 5982 "Theoretical m/z 301.056224, Mass diff -0.002 (0 ppm), Formula C15H16Cl2FO" +325.9866 2206 "Theoretical m/z 325.987818, Mass diff 0.001 (0 ppm), Formula C22NO3" +341.01749 2464 "Theoretical m/z 341.016946, Mass diff -0.001 (0 ppm), Formula C22H7ClFO" +345.97592 2995 "Theoretical m/z 345.970724, Mass diff -0.006 (0 ppm), Formula C19H2ClFNO3" +355.06976 1468 "Theoretical m/z 355.066788, Mass diff -0.004 (0 ppm), Formula C18H18Cl2FO2" +358.06632 2074 +361.02591 3136 "Theoretical m/z 361.019838, Mass diff -0.007 (0 ppm), Formula C19H12Cl2FO2" +369.12228 1597 +387.00247 1557 "Theoretical m/z 386.999103, Mass diff -0.004 (0 ppm), Formula C20H10Cl2FO3" +415.03635 1417 "Theoretical m/z 415.030403, Mass diff -0.006 (0 ppm), Formula C22H14Cl2FO3" +415.10678 2093 +429.08887 2799 +475.07336 1286 + +NAME: 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2796.5 +PRECURSORMZ: 389.813293457031 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H2Cl6O2 +INCHIKEY: WCYYQNSQJHPVMG-UHFFFAOYSA-N +INCHI: +SMILES: C1=C2C(=CC(=C1Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks:90 +74.01478 89668 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +83.97583 57215 +84.04407 61287 +85.0069 79148 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +85.10082 81874 +86.9629 93002 "Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO" +87.02263 90924 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +94.96787 72117 "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl" +95.97564 50491 +96.98356 189841 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" +98.98054 57441 +107.97566 67217 +108.98353 103672 "Theoretical m/z 108.983957, Mass diff 0 (3.91 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True" +110.96266 102282 "Theoretical m/z 110.963767, Mass diff 0.001 (0 ppm), Formula C5ClO" +112.97836 130142 "Theoretical m/z 112.979417, Mass diff 0.001 (0 ppm), Formula C5H2ClO" +117.93658 138533 +119.93368 118942 +129.93658 105192 +130.94437 230812 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2" +131.94292 369573 +132.94136 141949 +141.93649 252542 +143.93344 192080 +152.90523 78503 "Theoretical m/z 152.906558, Mass diff 0.001 (0 ppm), Formula C4Cl3" +154.90216 90233 +158.93932 91899 "Theoretical m/z 158.939905, Mass diff 0.001 (3.68 ppm), SMILES OC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H4Cl2O-3H]+, Rule of HR True" +159.93765 106213 +162.42618 93510 +163.42454 158684 +164.4232 100238 +164.90524 118019 "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3" +166.90224 130731 +176.90517 54183 "Theoretical m/z 176.906015, Mass diff 0.001 (4.78 ppm), SMILES C1=CC(=C(C(=C1)Cl)Cl)Cl, Annotation [C6H3Cl3-3H]+, Rule of HR True" +178.90213 59835 "Theoretical m/z 178.898886, Mass diff -0.004 (0 ppm), Formula C3H3Cl4" +180.8997 64014 "Theoretical m/z 180.901473, Mass diff 0.001 (0 ppm), Formula C5Cl3O" +182.897 58406 "Theoretical m/z 182.8938, Mass diff -0.004 (0 ppm), Formula C2H3Cl4O" +191.95181 212255 +193.90781 366167 +193.94888 148605 +194.90631 426773 +195.40808 55591 +195.90485 368299 +196.90337 143223 +207.03134 98706 +226.92047 142530 "Theoretical m/z 226.922208, Mass diff 0.001 (0 ppm), Formula C10H2Cl3" +227.90945 72832 +228.91762 133160 +254.91538 134552 "Theoretical m/z 254.917123, Mass diff 0.001 (0 ppm), Formula C11H2Cl3O" +256.91248 145751 +261.88931 927194 +262.8923 100961 +263.88635 1183622 +264.88962 127304 +265.88342 555330 +266.88648 64829 +267.88052 119257 +289.88437 80500 +291.8812 99904 +296.85803 159636 "Theoretical m/z 296.859913, Mass diff 0.001 (0 ppm), Formula C10H2Cl5" +298.85492 257882 +300.85217 154769 "Theoretical m/z 300.854828, Mass diff 0.002 (0 ppm), Formula C9H2Cl5O" +317.87851 104957 +319.87567 133844 +321.8912 72690 +324.8526 1262208 "Theoretical m/z 324.854828, Mass diff 0.002 (0 ppm), Formula C11H2Cl5O" +325.85599 153923 +326.84967 2054361 +327.85297 237626 +328.84668 1287025 "Theoretical m/z 328.849743, Mass diff 0.003 (0 ppm), Formula C10H2Cl5O2" +329.85025 155594 +330.84366 418624 +332.84097 62282 +352.84738 398300 +353.85516 72636 +354.84448 631215 +355.85208 124021 +356.84149 422482 "Theoretical m/z 356.836591, Mass diff -0.005 (0 ppm), Formula C12H3Cl6" +357.84967 84097 +358.83838 136644 +387.81625 2650596 "Theoretical m/z 387.818055, Mass diff 0.002 (4.65 ppm), SMILES O1C3=CC(=C(C=C3(OC2=C1C(=C(C(=C2Cl)Cl)Cl)Cl))Cl)Cl, Annotation [C12H2Cl6O2]+, Rule of HR False" +388.81967 342415 +389.81326 5015280 +390.81659 636734 +391.81024 4034112 +392.81351 528415 +393.80704 1693016 +394.81049 227318 +395.80405 390456 +396.80746 50570 +397.80087 52807 + +NAME: 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2956.7 +PRECURSORMZ: 425.771240234375 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12HCl7O2 +INCHIKEY: WCLNVRQZUKYVAI-UHFFFAOYSA-N +INCHI: +SMILES: C1=C2C(=C(C(=C1Cl)Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks:112 +70.07742 55811 +83.97584 124375 +84.09301 63580 +85.1008 44180 +86.96284 89725 "Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO" +94.96786 112366 "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl" +95.97572 124441 +96.99341 54076 +107.97562 255652 +109.97269 74748 +110.96266 76834 "Theoretical m/z 110.963767, Mass diff 0.001 (0 ppm), Formula C5ClO" +112.95611 46242 +117.93664 177057 +118.9445 93770 "Theoretical m/z 118.94553, Mass diff 0 (0 ppm), Formula C4HCl2" +119.9336 120800 +120.94147 64975 +129.9366 113390 +130.94429 136394 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2" +131.43893 45910 +131.93356 81863 +132.94145 98595 +141.93649 326110 +142.94429 121606 "Theoretical m/z 142.944986, Mass diff 0.001 (4.87 ppm), SMILES C1=CC=C(C(=C1)Cl)Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True" +143.93353 207083 +144.94148 68912 +146.93893 50308 "Theoretical m/z 146.940445, Mass diff 0.001 (0 ppm), Formula C5HCl2O" +147.92473 178266 +148.92325 361165 +149.92183 178166 +150.92041 57772 +152.90524 99486 "Theoretical m/z 152.906558, Mass diff 0.001 (0 ppm), Formula C4Cl3" +154.90221 105846 +155.97501 73447 +164.90527 102741 "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3" +166.90224 99132 +175.91954 62617 +176.91806 187085 +177.91649 78704 +178.90205 89972 +178.96372 100207 +179.40636 83250 +180.40497 172769 +180.89972 91042 "Theoretical m/z 180.901473, Mass diff 0.001 (0 ppm), Formula C5Cl3O" +181.4035 141674 +182.40202 65541 +182.89693 55144 +189.87094 43454 +192.97932 44894 +207.03137 179836 +210.88806 211692 +211.88673 511796 +212.38829 61729 +212.88522 451317 +213.38704 59068 +213.88376 292831 +214.8824 81431 +225.91263 283898 +227.90978 255517 +229.90692 83931 +260.88162 139351 "Theoretical m/z 260.883236, Mass diff 0.001 (0 ppm), Formula C10HCl4" +261.87067 47021 +262.87857 158807 +264.87558 90913 "Theoretical m/z 264.87815, Mass diff 0.002 (0 ppm), Formula C9HCl4O" +288.87625 138480 "Theoretical m/z 288.87815, Mass diff 0.001 (0 ppm), Formula C11HCl4O" +290.87338 178437 +292.8703 87079 "Theoretical m/z 292.873065, Mass diff 0.002 (0 ppm), Formula C10HCl4O2" +295.85001 696813 +296.85355 75529 +297.84705 1126608 +298.85007 133044 +299.84409 755166 +300.84735 68388 +301.84116 234051 +323.84454 63969 +325.84186 123180 +326.8501 77797 +327.8392 77567 +330.81897 134742 "Theoretical m/z 330.820941, Mass diff 0.001 (0 ppm), Formula C10HCl6" +332.81604 222983 +334.81317 195193 "Theoretical m/z 334.815856, Mass diff 0.002 (0 ppm), Formula C9HCl6O" +336.80984 78154 +351.84003 90448 +353.83649 162852 +355.8342 106276 +358.81348 924261 "Theoretical m/z 358.815856, Mass diff 0.002 (0 ppm), Formula C11HCl6O" +359.8169 111888 +360.81058 1761950 +361.81375 198494 +362.80759 1409802 "Theoretical m/z 362.81077, Mass diff 0.003 (0 ppm), Formula C10HCl6O2" +363.81067 159081 +364.80456 630755 +365.80817 68402 +366.80151 139753 +386.80829 208596 +387.81595 107118 +388.80539 412518 +389.81335 180327 +390.80246 338341 "Theoretical m/z 390.797619, Mass diff -0.005 (0 ppm), Formula C12H2Cl7" +391.80994 151320 +392.79974 152128 +393.80707 67545 +421.77728 1936122 "Theoretical m/z 421.779084, Mass diff 0.002 (4.28 ppm), SMILES O1C3=CC(=C(C(=C3(OC2=C1C(=C(C(=C2Cl)Cl)Cl)Cl))Cl)Cl)Cl, Annotation [C12HCl7O2]+, Rule of HR False" +422.78058 252312 +423.77426 4311631 +424.77759 568034 +425.77124 4126381 +426.77435 534219 +427.76782 2193466 +428.77124 284870 +429.7648 701857 +430.76816 99014 +431.76166 130159 + +NAME: Estragole +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1202.2 +PRECURSORMZ: 148.08815 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H12O +INCHIKEY: ZFMSMUAANRJZFM-UHFFFAOYSA-N +INCHI: +SMILES: COC1=CC=C(C=C1)CC=C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 29 +74.01513 433532 "Theoretical m/z 74.015103, Mass diff 0 (0.37 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False" +76.03078 483924 "Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-2H]+, Rule of HR False" +77.0386 8365457 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True" +78.04646 4692553 "Theoretical m/z 78.046403, Mass diff 0 (0.73 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False" +79.04168 3352284 +89.03861 2459164 "Theoretical m/z 89.038575, Mass diff 0 (0.39 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-3H]+, Rule of HR True" +90.04645 560604 "Theoretical m/z 90.046401, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-2H]+, Rule of HR False" +91.05427 18015294 "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-H]+, Rule of HR True" +92.05762 1599755 +102.04646 1172900 "Theoretical m/z 102.046398, Mass diff 0 (0.6 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-4H]+, Rule of HR False" +103.05427 6749555 "Theoretical m/z 103.054223, Mass diff 0 (0.45 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-3H]+, Rule of HR True" +104.06206 1355521 "Theoretical m/z 104.062048, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-2H]+, Rule of HR False" +105.06993 9782420 "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-H]+, Rule of HR True" +106.07327 970145 +107.04917 615623 "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +115.05426 16783564 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.06207 5539473 "Theoretical m/z 116.062048, Mass diff 0 (0.19 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10-2H]+, Rule of HR False" +117.06987 19592694 "Theoretical m/z 117.069873, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10-H]+, Rule of HR True" +118.07322 2317303 +119.08556 2206892 "Theoretical m/z 119.085524, Mass diff 0 (0.31 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10+H]+, Rule of HR True" +121.06479 12931898 "Theoretical m/z 121.064792, Mass diff 0 (0.02 ppm), SMILES *CC1=CC=C(OC)C=C1, Annotation [C8H10O-H]+, Rule of HR True" +122.06815 995290 +131.04919 2400102 "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O" +132.05699 1659959 "Theoretical m/z 132.056967, Mass diff 0 (0.17 ppm), SMILES *OC1=CC=C(C=C1)CC=C, Annotation [C9H10O-2H]+, Rule of HR False" +133.06482 5294918 "Theoretical m/z 133.064792, Mass diff 0 (0.21 ppm), SMILES *OC1=CC=C(C=C1)CC=C, Annotation [C9H10O-H]+, Rule of HR True" +134.06818 536167 +147.08041 34163156 "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O" +148.08815 30406186 "Theoretical m/z 148.088273, Mass diff 0 (0.83 ppm), SMILES O(C1=CC=C(C=C1)CC=C)C, Annotation [C10H12O]+, Rule of HR False" +149.09154 3059958 + +NAME: Benzyl benzoate +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1776.6 +PRECURSORMZ: 212.08305 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H12O2 +INCHIKEY: SESFRYSPDFLNCH-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 20 +77.03856 10000285 "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +78.04195 938126 +79.04164 2090052 +89.03857 2938165 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +90.04644 1635453 "Theoretical m/z 90.046401, Mass diff 0 (0.44 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-2H]+, Rule of HR False" +91.05422 16525084 "Theoretical m/z 91.054226, Mass diff 0 (0.06 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True" +92.05756 922203 +95.04915 419370 "Theoretical m/z 95.049141, Mass diff 0 (0.1 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +105.03348 32539244 "Theoretical m/z 105.033489, Mass diff 0 (0.08 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True" +106.0368 2441540 +107.04908 758367 "Theoretical m/z 107.049141, Mass diff 0 (-0.57 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +152.06194 609541 +165.06976 1762550 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +166.07762 724468 "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10" +167.08539 6933510 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11" +168.08878 1500957 +193.06464 407508 "Theoretical m/z 193.06534, Mass diff 0 (0 ppm), Formula C14H9O" +194.07245 13609259 "Theoretical m/z 194.073165, Mass diff 0 (0 ppm), Formula C14H10O" +195.07578 1930031 +212.08305 2081700 "Theoretical m/z 212.083176, Mass diff 0 (0.6 ppm), SMILES O=C(OCC=1C=CC=CC1)C=2C=CC=CC2, Annotation [C14H12O2]+, Rule of HR False" + +NAME: Benzyl cinnamate +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2110.2 +PRECURSORMZ: 238.0988 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H14O2 +INCHIKEY: NGHOLYJTSCBCGC-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC=C(C=C1)COC(=O)C=CC2=CC=CC=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 36 +74.0151 147036 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.02296 167708 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +76.03078 297841 "Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False" +77.03857 2943062 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +78.04642 562842 "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" +79.04166 827043 +89.03859 983624 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +90.04647 350018 "Theoretical m/z 90.046401, Mass diff 0 (0.77 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-2H]+, Rule of HR False" +91.05424 10131678 "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True" +92.05758 839010 +95.04915 431995 "Theoretical m/z 95.049141, Mass diff 0 (0.1 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +102.04642 1041195 "Theoretical m/z 102.046401, Mass diff 0 (0.19 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-2H]+, Rule of HR False" +103.05421 6881438 "Theoretical m/z 103.054226, Mass diff 0 (0.15 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-H]+, Rule of HR True" +104.06203 1560308 "Theoretical m/z 104.062051, Mass diff 0 (0.2 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8]+, Rule of HR False" +105.0335 515675 "Theoretical m/z 105.03404, Mass diff 0 (0 ppm), Formula C7H5O" +107.04915 170712 "Theoretical m/z 107.049141, Mass diff 0 (0.08 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +115.05421 4029798 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.06204 904284 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" +131.04913 9143830 "Theoretical m/z 131.049137, Mass diff 0 (0.05 ppm), SMILES *C(=O)C=CC=1C=CC=CC1, Annotation [C9H8O-H]+, Rule of HR True" +132.05247 997663 +147.04399 743450 "Theoretical m/z 147.044056, Mass diff 0 (0.45 ppm), SMILES *OC(=O)C=CC=1C=CC=CC1, Annotation [C9H8O2-H]+, Rule of HR True" +160.05183 169554 "Theoretical m/z 160.051886, Mass diff 0 (0.35 ppm), SMILES *COC(=O)C=CC=1C=CC=CC1, Annotation [C10H10O2-2H]+, Rule of HR False" +165.06979 356040 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +178.07758 2609704 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" +179.08543 931411 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" +180.08878 119307 +191.0854 1697811 "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11" +192.09318 11527729 +193.09659 1621159 +193.10103 6871272 "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13" +194.10431 950942 +203.08542 140059 "Theoretical m/z 203.086075, Mass diff 0 (0 ppm), Formula C16H11" +219.08034 688993 "Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O" +220.08832 759191 +221.09137 139322 +238.0988 312402 "Theoretical m/z 238.098832, Mass diff 0 (0.13 ppm), SMILES O=C(OCC=1C=CC=CC1)C=CC=2C=CC=CC2, Annotation [C16H14O2]+, Rule of HR False" + +NAME: Benzyl salicylate +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1882.4 +PRECURSORMZ: 228.07799 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H12O3 +INCHIKEY: ZCTQGTTXIYCGGC-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2O +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 8 +77.03857 431016 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +79.04166 501621 +89.03862 913237 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05424 42685428 "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True" +92.0575 3918150 +121.02838 991416 "Theoretical m/z 121.028408, Mass diff 0 (0.23 ppm), SMILES *C(=O)C=1C=CC=CC1O, Annotation [C7H6O2-H]+, Rule of HR True" +210.06744 947880 "Theoretical m/z 210.067526, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1C(=O)OCC=2C=CC=CC2, Annotation [C14H12O2-2H]+, Rule of HR False" +228.07799 1116280 "Theoretical m/z 228.078095, Mass diff 0 (0.46 ppm), SMILES O=C(OCC=1C=CC=CC1)C=2C=CC=CC2O, Annotation [C14H12O3]+, Rule of HR False" + +NAME: Camphor +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1156.5 +PRECURSORMZ: 152.11949 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H16O +INCHIKEY: DSSYKIVIOFKYAU-UHFFFAOYSA-N +INCHI: +SMILES: CC1(C2CCC1(C(=O)C2)C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 21 +77.0386 1926555 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +78.03387 466982 +79.04166 5408103 +80.06204 3028398 "Theoretical m/z 80.062052, Mass diff 0 (0.15 ppm), SMILES *C(*)C(C)(C)C(*)(*)C, Annotation [C6H14-6H]+, Rule of HR False" +81.06988 15651765 "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +82.07323 1458468 +83.08552 1332498 "Theoretical m/z 83.085527, Mass diff 0 (0.08 ppm), SMILES *C(*)C(C)(C)C(*)(*)C, Annotation [C6H14-3H]+, Rule of HR True" +91.05426 3096632 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.05765 318273 +93.06992 9042472 "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-5H]+, Rule of HR True" +94.07329 766166 +95.08552 31268822 "Theoretical m/z 95.085527, Mass diff 0 (0.07 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-3H]+, Rule of HR True" +96.08886 2387253 +105.06988 323777 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.08556 350302 "Theoretical m/z 107.085525, Mass diff 0 (0.33 ppm), SMILES *CC1CCC(*)(*)C1(C)C, Annotation [C8H16-5H]+, Rule of HR True" +108.09333 14261850 "Theoretical m/z 108.09335, Mass diff 0 (0.18 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-4H]+, Rule of HR False" +109.10117 6993814 "Theoretical m/z 109.101175, Mass diff 0 (0.04 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-3H]+, Rule of HR True" +110.10899 1180636 +137.09607 1382040 "Theoretical m/z 137.096088, Mass diff 0 (0.13 ppm), SMILES *C12C(=O)CC(CC1)C2(C)C, Annotation [C9H14O-H]+, Rule of HR True" +152.11949 2934847 "Theoretical m/z 152.119569, Mass diff 0 (0.52 ppm), SMILES O=C1CC2CCC1(C)C2(C)C, Annotation [C10H16O]+, Rule of HR False" +153.12285 328381 + +NAME: Eucalyptol +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1037.8 +PRECURSORMZ: 154.13515 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H18O +INCHIKEY: WEEGYLXZBRQIMU-UHFFFAOYSA-N +INCHI: +SMILES: CC1(C2CCC(O1)(CC2)C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 33 +70.07324 365567 +71.04917 1280764 "Theoretical m/z 71.04969, Mass diff 0 (0 ppm), Formula C4H7O" +77.03862 1679679 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +79.04168 5654658 +80.04501 735426 +81.0699 8028437 "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +82.07326 383786 +83.08554 1555164 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11" +84.09339 3649017 "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12" +91.05428 2422047 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.06207 452486 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" +93.06993 14282294 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +94.07328 1776853 +95.08556 2588909 "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C1CCC(*)(C)CC1, Annotation [C7H14-3H]+, Rule of HR True" +96.09336 2115295 "Theoretical m/z 96.093352, Mass diff 0 (0.09 ppm), SMILES *C1CCC(*)(C)CC1, Annotation [C7H14-2H]+, Rule of HR False" +97.06484 181761 "Theoretical m/z 97.064789, Mass diff 0 (0.53 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True" +105.06992 293375 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +106.07774 213256 "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10" +107.08556 1504362 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" +108.09336 4438212 "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12" +109.09676 621510 +110.07263 259139 "Theoretical m/z 110.072613, Mass diff 0 (0.15 ppm), SMILES *C1CCC(*)(OC1(*)C)C, Annotation [C7H14O-4H]+, Rule of HR False" +111.08046 5753359 "Theoretical m/z 111.080438, Mass diff 0 (0.2 ppm), SMILES *C1CCC(*)(OC1(*)C)C, Annotation [C7H14O-3H]+, Rule of HR True" +112.08381 354631 +121.10119 1493782 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" +125.09611 4671456 "Theoretical m/z 125.096094, Mass diff 0 (0.13 ppm), SMILES *C1CCC(*)(OC1(C)C)C, Annotation [C8H16O-3H]+, Rule of HR True" +126.09946 437970 +136.1247 1488295 +137.12805 154333 +139.11172 11739227 "Theoretical m/z 139.111744, Mass diff 0 (0.17 ppm), SMILES *C1(OC2(C)CCC1CC2)C, Annotation [C9H16O-H]+, Rule of HR True" +140.11508 1226432 +154.13515 1779026 "Theoretical m/z 154.135212, Mass diff 0 (0.4 ppm), SMILES *C(OC1(C)CC[CH]CC1)(C)C, Annotation [C10H19O-H]+, Rule of HR True" +155.13838 186376 + +NAME: Coumarin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1446.8 +PRECURSORMZ: 146.03621 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H6O2 +INCHIKEY: ZYGHJZDHTFUPRJ-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC=C2C(=C1)C=CC(=O)O2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 10 +74.01514 418610 "Theoretical m/z 74.015103, Mass diff 0 (0.51 ppm), SMILES *C=1C=CC=CC1*, Annotation [C6H6-4H]+, Rule of HR False" +86.01514 465083 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +89.0386 15246661 "Theoretical m/z 89.038575, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1C(*)*, Annotation [C7H8-3H]+, Rule of HR True" +90.04643 10795154 "Theoretical m/z 90.046401, Mass diff 0 (0.33 ppm), SMILES *C=1C=CC=CC1C(*)*, Annotation [C7H8-2H]+, Rule of HR False" +91.0498 770538 +92.0257 437894 "Theoretical m/z 92.025664, Mass diff 0 (0.39 ppm), SMILES *OC=1C=CC=CC1*, Annotation [C6H6O-2H]+, Rule of HR False" +118.04131 31307230 "Theoretical m/z 118.041319, Mass diff 0 (0.08 ppm), SMILES *OC=1C=CC=CC1C=C*, Annotation [C8H8O-2H]+, Rule of HR False" +119.04467 2651082 +146.03621 18322200 "Theoretical m/z 146.036225, Mass diff 0 (0.1 ppm), SMILES O=C1OC=2C=CC=CC2C=C1, Annotation [C9H6O2]+, Rule of HR False" +147.03954 1831139 + +NAME: Limonene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1032.9 +PRECURSORMZ: 136.1247 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H16 +INCHIKEY: XMGQYMWWDOXHJM-UHFFFAOYSA-N +INCHI: +SMILES: CC1=CCC(CC1)C(=C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 24 +77.03864 8246790 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +78.03393 1764476 +79.0417 18816324 +80.04501 3673388 +81.06992 2135769 "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +83.04918 311014 +89.03862 295801 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.0543 17995308 "Theoretical m/z 91.054229, Mass diff 0 (0.78 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-5H]+, Rule of HR True" +92.06211 10077935 "Theoretical m/z 92.062054, Mass diff 0 (0.61 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-4H]+, Rule of HR False" +93.06995 25567012 "Theoretical m/z 93.069879, Mass diff 0 (0.76 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-3H]+, Rule of HR True" +94.07774 13565374 "Theoretical m/z 94.077704, Mass diff 0 (0.38 ppm), SMILES *C1CC=C(C)CC1, Annotation [C7H12-2H]+, Rule of HR False" +95.08557 3666852 "Theoretical m/z 95.085529, Mass diff 0 (0.43 ppm), SMILES *C1CC=C(C)CC1, Annotation [C7H12-H]+, Rule of HR True" +97.06487 2255899 +103.0543 713222 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.06997 3084284 "Theoretical m/z 105.069879, Mass diff 0 (0.87 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-3H]+, Rule of HR True" +106.07778 541803 "Theoretical m/z 106.077704, Mass diff 0 (0.72 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-2H]+, Rule of HR False" +107.08558 5924092 "Theoretical m/z 107.085529, Mass diff 0 (0.48 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-H]+, Rule of HR True" +108.09338 1115256 "Theoretical m/z 108.093354, Mass diff 0 (0.24 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12]+, Rule of HR False" +111.0805 678866 +115.05427 507842 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +119.08559 537875 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +121.10121 6260196 "Theoretical m/z 121.101177, Mass diff 0 (0.27 ppm), SMILES *C1=CCC(C(=C)C)CC1, Annotation [C9H14-H]+, Rule of HR True" +122.10454 589702 +136.1247 710005 "Theoretical m/z 136.12465, Mass diff 0 (0.37 ppm), SMILES C=C(C)C1CC=C(C)CC1, Annotation [C10H16]+, Rule of HR False" + +NAME: Isomethyl-alpha-ionone +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1479.9 +PRECURSORMZ: 206.1664 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H22O +INCHIKEY: JRJBVWJSTHECJK-LUAWRHEFSA-N +INCHI: +SMILES: CC1=CCCC(C1/C=C(/C)\C(=O)C)(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 32 +77.03857 3850046 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +78.03384 729946 +79.05421 8470674 "Theoretical m/z 79.054229, Mass diff 0 (0.24 ppm), SMILES *CCC=C(C)C(*)*, Annotation [C6H12-5H]+, Rule of HR True" +81.06988 868735 "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +91.05421 19043572 "Theoretical m/z 91.054229, Mass diff 0 (0.21 ppm), SMILES *C=C(C)C(*)C=C(*)C, Annotation [C7H12-5H]+, Rule of HR True" +92.05756 1536483 +93.06989 3205402 "Theoretical m/z 93.069879, Mass diff 0 (0.12 ppm), SMILES *C=C(C)C(*)C=C(*)C, Annotation [C7H12-3H]+, Rule of HR True" +95.04913 1839285 "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +103.0542 810065 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.06989 8443182 "Theoretical m/z 105.069877, Mass diff 0 (0.13 ppm), SMILES *C(=CC(*)C(=CC*)C)C, Annotation [C8H14-5H]+, Rule of HR True" +106.0777 2014082 "Theoretical m/z 106.077702, Mass diff 0 (0.02 ppm), SMILES *C1=CCCC(C)(C)C1*, Annotation [C8H14-4H]+, Rule of HR False" +107.08549 30161004 "Theoretical m/z 107.085527, Mass diff 0 (0.34 ppm), SMILES *C1=CCCC(C)(C)C1*, Annotation [C8H14-3H]+, Rule of HR True" +108.08884 2350779 +109.06477 2749734 "Theoretical m/z 109.06479, Mass diff 0 (0.18 ppm), SMILES *C(=CC(*)C(*)(*)C)C(=O)C, Annotation [C7H12O-3H]+, Rule of HR True" +115.05418 1704676 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +117.06982 1817285 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +119.0855 1911833 "Theoretical m/z 119.085525, Mass diff 0 (0.21 ppm), SMILES *C(=CC(*)C(=CCC*)C)C, Annotation [C9H16-5H]+, Rule of HR True" +121.10114 1447780 "Theoretical m/z 121.101175, Mass diff 0 (0.29 ppm), SMILES *C1=CCCC(C)(C)C1C(*)*, Annotation [C9H16-3H]+, Rule of HR True" +122.07256 721029 "Theoretical m/z 122.072613, Mass diff 0 (0.43 ppm), SMILES *C(C=C(C(=O)C)C)C(*)(*)C, Annotation [C8H14O-4H]+, Rule of HR False" +123.08036 8940262 "Theoretical m/z 123.080438, Mass diff 0 (0.63 ppm), SMILES *C(C=C(C(=O)C)C)C(*)(*)C, Annotation [C8H14O-3H]+, Rule of HR True" +131.08553 618276 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" +133.10115 785071 "Theoretical m/z 133.10118, Mass diff 0 (0.23 ppm), SMILES *C=C(C)C(C=C(*)C)C(*)(C)C, Annotation [C10H18-5H]+, Rule of HR True" +134.10899 906243 "Theoretical m/z 134.109005, Mass diff 0 (0.11 ppm), SMILES *C=C(C)C(C=C(*)C)C(*)(C)C, Annotation [C10H18-4H]+, Rule of HR False" +135.08035 59527064 "Theoretical m/z 135.080438, Mass diff 0 (0.65 ppm), SMILES *C=C(C)C(*)C=C(C(=O)C)C, Annotation [C9H14O-3H]+, Rule of HR True" +136.08371 4431570 +145.10101 598275 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13" +149.09598 2037649 "Theoretical m/z 149.096094, Mass diff 0 (0.76 ppm), SMILES *CC=C(C)C(*)C=C(C(=O)C)C, Annotation [C10H16O-3H]+, Rule of HR True" +150.10378 11015068 +151.10713 1217273 +163.14796 1078953 "Theoretical m/z 163.148121, Mass diff 0 (0.98 ppm), SMILES *C(=CC1C(=CCCC1(C)C)C)C, Annotation [C12H20-H]+, Rule of HR True" +191.14285 5548008 "Theoretical m/z 191.143039, Mass diff 0 (0.99 ppm), SMILES *C(=CC1C(=CCCC1(C)C)C)C(=O)C, Annotation [C13H20O-H]+, Rule of HR True" +206.1664 989715 "Theoretical m/z 206.16652, Mass diff 0 (0.58 ppm), SMILES O=C(C(=CC1C(=CCCC1(C)C)C)C)C, Annotation [C14H22O]+, Rule of HR False" + +NAME: delta-Iraldeine +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1500.3 +PRECURSORMZ: 205.15871 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H22O +INCHIKEY: NSSHGPBKKVJJMM-PKNBQFBNSA-N +INCHI: +SMILES: CC1=C(C(CCC1)(C)C)/C=C(\C)/C(=O)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 31 +77.03864 123835 "Theoretical m/z 77.038573, Mass diff 0 (0.87 ppm), SMILES *C(C=C(*)C)=C(*)C, Annotation [C6H10-5H]+, Rule of HR True" +79.04169 106416 +91.0543 364610 "Theoretical m/z 91.054229, Mass diff 0 (0.78 ppm), SMILES *C(C=C(*)C)=C(C)C*, Annotation [C7H12-5H]+, Rule of HR True" +93.06995 126107 "Theoretical m/z 93.069879, Mass diff 0 (0.76 ppm), SMILES *C(C=C(*)C)=C(C)C*, Annotation [C7H12-3H]+, Rule of HR True" +95.08556 143747 "Theoretical m/z 95.085529, Mass diff 0 (0.33 ppm), SMILES *C(C=C(*)C)=C(C)C*, Annotation [C7H12-H]+, Rule of HR True" +105.06995 286002 "Theoretical m/z 105.069877, Mass diff 0 (0.7 ppm), SMILES *C(C=C(*)C)=C(C)CC*, Annotation [C8H14-5H]+, Rule of HR True" +107.08557 148811 "Theoretical m/z 107.085527, Mass diff 0 (0.4 ppm), SMILES *C1=C(*)C(C)(C)CCC1, Annotation [C8H14-3H]+, Rule of HR True" +109.06485 99709 "Theoretical m/z 109.064792, Mass diff 0 (0.53 ppm), SMILES *C(C=C(*)C(=O)C)=C(*)C, Annotation [C7H10O-H]+, Rule of HR True" +115.05428 93536 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +117.06991 80321 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +119.08557 115312 "Theoretical m/z 119.085525, Mass diff 0 (0.38 ppm), SMILES *C(C=C(*)C)=C(C)CCC*, Annotation [C9H16-5H]+, Rule of HR True" +121.06481 173327 "Theoretical m/z 121.06479, Mass diff 0 (0.16 ppm), SMILES *C(C=C(C(=O)C)C)=C(*)C, Annotation [C8H12O-3H]+, Rule of HR True" +123.08044 176860 "Theoretical m/z 123.08044, Mass diff 0 (0 ppm), SMILES *C(C=C(C(=O)C)C)=C(*)C, Annotation [C8H12O-H]+, Rule of HR True" +128.0495 42038 +131.0856 89075 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" +133.10123 77309 "Theoretical m/z 133.10118, Mass diff 0 (0.37 ppm), SMILES *C(=CC(=C(C)C*)C(*)(C)C)C, Annotation [C10H18-5H]+, Rule of HR True" +135.08048 193165 "Theoretical m/z 135.080438, Mass diff 0 (0.31 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)C*, Annotation [C9H14O-3H]+, Rule of HR True" +136.08829 172110 "Theoretical m/z 136.088263, Mass diff 0 (0.2 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)C*, Annotation [C9H14O-2H]+, Rule of HR False" +137.09613 46582 "Theoretical m/z 137.096088, Mass diff 0 (0.31 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)C*, Annotation [C9H14O-H]+, Rule of HR True" +145.10117 50225 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13" +147.11678 44906 "Theoretical m/z 147.11683, Mass diff 0 (0.34 ppm), SMILES *C(*)=CC1=C(C)CCCC1(C)C, Annotation [C11H18-3H]+, Rule of HR True" +149.09608 272842 "Theoretical m/z 149.096094, Mass diff 0 (0.09 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)CC*, Annotation [C10H16O-3H]+, Rule of HR True" +150.10384 53626 +161.0961 207088 "Theoretical m/z 161.096099, Mass diff 0 (0.01 ppm), SMILES *C(=CC(=C(C)C*)C(*)(C)C)C(=O)C, Annotation [C11H18O-5H]+, Rule of HR True" +163.11172 109517 "Theoretical m/z 163.111749, Mass diff 0 (0.18 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)CCC*, Annotation [C11H18O-3H]+, Rule of HR True" +173.1324 66078 "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17" +175.11171 119212 "Theoretical m/z 175.111749, Mass diff 0 (0.22 ppm), SMILES *C(=O)C(*)=CC1=C(C)CCCC1(C)C, Annotation [C12H18O-3H]+, Rule of HR True" +176.11955 472533 "Theoretical m/z 176.119574, Mass diff 0 (0.14 ppm), SMILES *C(=O)C(*)=CC1=C(C)CCCC1(C)C, Annotation [C12H18O-2H]+, Rule of HR False" +177.12292 67456 +191.14296 4151788 "Theoretical m/z 191.143039, Mass diff 0 (0.42 ppm), SMILES *C(=CC1=C(C)CCCC1(C)C)C(=O)C, Annotation [C13H20O-H]+, Rule of HR True" +192.14627 540478 + +NAME: Safrole +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1296 +PRECURSORMZ: 162.06741 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H10O2 +INCHIKEY: ZMQAAUBTXCXRIC-UHFFFAOYSA-N +INCHI: +SMILES: C=CCC1=CC2=C(C=C1)OCO2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 28 +74.01514 526102 "Theoretical m/z 74.015103, Mass diff 0 (0.51 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-4H]+, Rule of HR False" +75.02299 308879 "Theoretical m/z 75.022928, Mass diff 0 (0.83 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-3H]+, Rule of HR True" +76.0308 989723 "Theoretical m/z 76.030753, Mass diff 0 (0.62 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-2H]+, Rule of HR False" +77.0386 9158841 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True" +78.04645 8154514 "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False" +89.0386 903145 "Theoretical m/z 89.038575, Mass diff 0 (0.28 ppm), SMILES *C1=CC=C(C=C1*)C*, Annotation [C7H8-3H]+, Rule of HR True" +91.05428 2724468 "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *C1=CC=C(C=C1*)C*, Annotation [C7H8-H]+, Rule of HR True" +92.05759 409742 +95.04919 934322 "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +102.04645 2343094 "Theoretical m/z 102.046398, Mass diff 0 (0.51 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-4H]+, Rule of HR False" +103.05426 14206886 "Theoretical m/z 103.054223, Mass diff 0 (0.36 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-3H]+, Rule of HR True" +104.06206 14034967 "Theoretical m/z 104.062048, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-2H]+, Rule of HR False" +105.06993 3057557 "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-H]+, Rule of HR True" +106.04137 358306 "Theoretical m/z 106.041319, Mass diff 0 (0.48 ppm), SMILES *OC1=CC(=CC=C1*)C*, Annotation [C7H8O-2H]+, Rule of HR False" +115.05426 1486698 "Theoretical m/z 115.054223, Mass diff 0 (0.32 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-3H]+, Rule of HR True" +116.06204 295222 "Theoretical m/z 116.062048, Mass diff 0 (0.07 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-2H]+, Rule of HR False" +117.06986 283841 "Theoretical m/z 117.069873, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-H]+, Rule of HR True" +119.04919 735005 "Theoretical m/z 119.049142, Mass diff 0 (0.4 ppm), SMILES *C1=CC=C(C=C1OC*)C*, Annotation [C8H10O-3H]+, Rule of HR True" +122.06817 322976 +131.04918 20943296 "Theoretical m/z 131.049142, Mass diff 0 (0.29 ppm), SMILES *OC1=CC(=CC=C1*)CC=C, Annotation [C9H10O-3H]+, Rule of HR True" +132.05696 11329593 "Theoretical m/z 132.056967, Mass diff 0 (0.05 ppm), SMILES *OC1=CC(=CC=C1*)CC=C, Annotation [C9H10O-2H]+, Rule of HR False" +133.06035 1845920 +134.03615 433967 "Theoretical m/z 134.036231, Mass diff 0 (0.6 ppm), SMILES *CC1=CC=C2OCOC2=C1, Annotation [C8H8O2-2H]+, Rule of HR False" +135.04404 9596707 "Theoretical m/z 135.044056, Mass diff 0 (0.12 ppm), SMILES *CC1=CC=C2OCOC2=C1, Annotation [C8H8O2-H]+, Rule of HR True" +136.04739 664289 +161.05968 9970785 "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2" +162.06741 28190808 "Theoretical m/z 162.067536, Mass diff 0 (0.78 ppm), SMILES O1C2=CC=C(C=C2OC1)CC=C, Annotation [C10H10O2]+, Rule of HR False" +163.07077 3067274 + +NAME: Cashmeran +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1493.7 +PRECURSORMZ: 206.16634 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H22O +INCHIKEY: MIZGSAALSYARKU-UHFFFAOYSA-N +INCHI: +SMILES: CC1C(C2=C(C1(C)C)C(=O)CCC2)(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 65 +70.07769 170150 "Theoretical m/z 70.077704, Mass diff 0 (0.2 ppm), SMILES CCC(C)C, Annotation [C5H12-2H]+, Rule of HR False" +77.03856 1814540 "Theoretical m/z 77.038579, Mass diff 0 (0.24 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-7H]+, Rule of HR True" +78.04641 413217 "Theoretical m/z 78.046404, Mass diff 0 (0.08 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-6H]+, Rule of HR False" +79.05422 2463108 "Theoretical m/z 79.054229, Mass diff 0 (0.11 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-5H]+, Rule of HR True" +80.05756 249871 +81.06988 663347 "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +83.08551 238097 "Theoretical m/z 83.085529, Mass diff 0 (0.23 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-H]+, Rule of HR True" +84.09337 225824 "Theoretical m/z 84.093354, Mass diff 0 (0.19 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12]+, Rule of HR False" +85.10115 161900 "Theoretical m/z 85.101179, Mass diff 0 (0.34 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12+H]+, Rule of HR True" +91.05421 7705850 "Theoretical m/z 91.054227, Mass diff 0 (0.18 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-7H]+, Rule of HR True" +92.06203 1968605 "Theoretical m/z 92.062052, Mass diff 0 (0.24 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-6H]+, Rule of HR False" +93.06989 2507284 "Theoretical m/z 93.069877, Mass diff 0 (0.14 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-5H]+, Rule of HR True" +94.04132 326314 "Theoretical m/z 94.041313, Mass diff 0 (0.07 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.04913 199492 "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +95.08551 937654 "Theoretical m/z 95.085525, Mass diff 0 (0.15 ppm), SMILES CC(C)CC(C)C, Annotation [C7H16-5H]+, Rule of HR True" +103.05418 669563 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +104.06202 179308 "Theoretical m/z 104.06205, Mass diff 0 (0.28 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-8H]+, Rule of HR False" +105.06986 3613553 "Theoretical m/z 105.069875, Mass diff 0 (0.14 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-7H]+, Rule of HR True" +106.0732 378333 +107.08548 6483648 "Theoretical m/z 107.085525, Mass diff 0 (0.42 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-5H]+, Rule of HR True" +108.08884 651942 +109.10114 393313 "Theoretical m/z 109.101175, Mass diff 0 (0.32 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-3H]+, Rule of HR True" +115.05418 1158181 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.06197 294714 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" +117.06979 1187358 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +118.07759 164341 +119.08548 3174180 "Theoretical m/z 119.085525, Mass diff 0 (0.37 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-5H]+, Rule of HR True" +120.08889 528152 +121.06472 409900 "Theoretical m/z 121.06479, Mass diff 0 (0.58 ppm), SMILES O=C1C=C(CC)CCC1, Annotation [C8H12O-3H]+, Rule of HR True" +121.10109 6190964 "Theoretical m/z 121.101175, Mass diff 0 (0.7 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-3H]+, Rule of HR True" +122.10445 722073 +123.11676 721114 "Theoretical m/z 123.116825, Mass diff 0 (0.53 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-H]+, Rule of HR True" +128.06195 428537 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.06979 475669 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +131.08548 1541663 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" +132.08893 221793 +133.1011 2382331 "Theoretical m/z 133.10118, Mass diff 0 (0.6 ppm), SMILES C1=C(C)C(C)(C)CC1(C)C, Annotation [C10H18-5H]+, Rule of HR True" +134.1044 390642 +135.08037 4377674 "Theoretical m/z 135.080438, Mass diff 0 (0.5 ppm), SMILES O=C1C=C(CCC1)C(C)C, Annotation [C9H14O-3H]+, Rule of HR True" +136.0881 605487 "Theoretical m/z 136.088263, Mass diff 0 (1.2 ppm), SMILES O=C1C=C(CCC1)C(C)C, Annotation [C9H14O-2H]+, Rule of HR False" +143.08545 340766 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" +145.10106 1379968 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13" +146.10443 204896 +147.08032 610711 "Theoretical m/z 147.080443, Mass diff 0 (0.84 ppm), SMILES O=C1C=C(CCC1)C(C)(C)C, Annotation [C10H16O-5H]+, Rule of HR True" +147.11671 1546571 "Theoretical m/z 147.11682, Mass diff 0 (0.75 ppm), SMILES C1=C(CC)C(C)(C)CC1(C)C, Annotation [C11H20-5H]+, Rule of HR True" +148.12001 258105 +149.09595 2865356 "Theoretical m/z 149.096094, Mass diff 0 (0.96 ppm), SMILES O=C1C=C(CCC1)C(C)(C)C, Annotation [C10H16O-3H]+, Rule of HR True" +150.09921 564037 +158.10886 369370 "Theoretical m/z 158.10955, Mass diff 0 (0 ppm), Formula C12H14" +159.11668 452141 "Theoretical m/z 159.117375, Mass diff 0 (0 ppm), Formula C12H15" +161.09596 778786 "Theoretical m/z 161.096099, Mass diff 0 (0.86 ppm), SMILES O=CC1=C(C)C(C)(C)CC1(C)C, Annotation [C11H18O-5H]+, Rule of HR True" +163.11159 11112222 "Theoretical m/z 163.111749, Mass diff 0 (0.97 ppm), SMILES O=C1C=C(CCC1)C(C)(C)CC, Annotation [C11H18O-3H]+, Rule of HR True" +164.11935 2366166 +165.06966 168622 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +173.13232 3378604 "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17" +174.13567 474777 +175.11157 288224 "Theoretical m/z 175.111749, Mass diff 0 (1.02 ppm), SMILES O=C1C2=C(CCC1)C(C)(C)CC2C, Annotation [C12H18O-3H]+, Rule of HR True" +176.11932 621004 "Theoretical m/z 176.119564, Mass diff 0 (1.39 ppm), SMILES O=CC1=C(C)C(C)(C)C(C)C1(C)C, Annotation [C12H20O-4H]+, Rule of HR False" +177.12717 1444692 "Theoretical m/z 177.127389, Mass diff 0 (1.24 ppm), SMILES O=CC1=C(C)C(C)(C)C(C)C1(C)C, Annotation [C12H20O-3H]+, Rule of HR True" +178.13046 248007 +188.15579 251143 "Theoretical m/z 188.156501, Mass diff 0 (0 ppm), Formula C14H20" +191.14282 15899966 "Theoretical m/z 191.143045, Mass diff 0 (1.18 ppm), SMILES O=CC1=C(CC)C(C)(C)C(C)C1(C)C, Annotation [C13H22O-3H]+, Rule of HR True" +192.14613 2258648 +206.16634 8855552 "Theoretical m/z 206.16652, Mass diff 0 (0.87 ppm), SMILES O=C1C2=C(CCC1)C(C)(C)C(C)C2(C)C, Annotation [C14H22O]+, Rule of HR False" +207.16969 1397502 + +NAME: Celestolide +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1696.1 +PRECURSORMZ: 244.181 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H24O +INCHIKEY: IKTHMQYJOWTSJO-UHFFFAOYSA-N +INCHI: +SMILES: CC(=O)C1=C2CCC(C2=CC(=C1)C(C)(C)C)(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 42 +77.03825 487857 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +89.0382 408829 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +92.04346 2593039 +93.05132 721312 +105.06944 463424 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +115.0537 2575111 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7" +116.06147 573321 "Theoretical m/z 116.0626, Mass diff 0.001 (0 ppm), Formula C9H8" +117.06932 422612 "Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9" +127.05358 424168 "Theoretical m/z 127.054775, Mass diff 0.001 (0 ppm), Formula C10H7" +128.06143 4033858 "Theoretical m/z 128.062044, Mass diff 0.001 (4.8 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-6H]+, Rule of HR False" +129.06923 2929392 "Theoretical m/z 129.069869, Mass diff 0.001 (4.95 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-5H]+, Rule of HR True" +130.0771 715921 +131.08493 4207516 "Theoretical m/z 131.085519, Mass diff 0.001 (4.49 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-3H]+, Rule of HR True" +132.08827 369849 +139.05356 404717 "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7" +141.06921 2785824 "Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9" +142.07701 941978 +143.08485 1608290 "Theoretical m/z 143.085519, Mass diff 0.001 (4.68 ppm), SMILES C1=CC=C2C(=C1)CCC2(C)C, Annotation [C11H14-3H]+, Rule of HR True" +145.10048 1209648 "Theoretical m/z 145.101169, Mass diff 0.001 (4.75 ppm), SMILES C1=CC=C2C(=C1)CCC2(C)C, Annotation [C11H14-H]+, Rule of HR True" +152.06128 963460 +153.06911 1078484 "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9" +154.07686 546139 +155.08473 1824512 "Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11" +156.09254 1000989 +157.10036 733773 +159.11603 558837 +165.06906 672748 "Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9" +169.10028 444928 "Theoretical m/z 169.101725, Mass diff 0.001 (0 ppm), Formula C13H13" +171.11597 1266821 "Theoretical m/z 171.11682, Mass diff 0.001 (4.97 ppm), SMILES C1=CC(=CC(=C1)C(C)(C)C)C(C)C, Annotation [C13H20-5H]+, Rule of HR True" +173.09522 14969032 +174.09854 1937450 +183.07951 456970 "Theoretical m/z 183.08099, Mass diff 0.001 (0 ppm), Formula C13H11O" +185.09515 1292289 +186.09839 403025 +187.14717 1664976 +188.1185 500689 +201.12636 703110 +229.15759 32605792 "Theoretical m/z 229.158695, Mass diff 0.001 (4.82 ppm), SMILES O=CC=1C=C(C=C2C=1CCC2(C)C)C(C)(C)C, Annotation [C16H22O-H]+, Rule of HR True" +230.16087 5736290 +231.16425 465113 +244.181 14749756 "Theoretical m/z 244.18216, Mass diff 0.001 (4.75 ppm), SMILES O=C(C=1C=C(C=C2C=1CCC2(C)C)C(C)(C)C)C, Annotation [C17H24O]+, Rule of HR False" +245.1843 2726308 + +NAME: Phantolide +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1737.4 +PRECURSORMZ: 244.18102 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H24O +INCHIKEY: VDBHOHJWUDKDRW-UHFFFAOYSA-N +INCHI: +SMILES: CC1C(C2=C(C1(C)C)C=C(C(=C2)C)C(=O)C)(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 40 +77.03824 493780 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +85.1008 485174 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" +105.06943 427565 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +115.05372 2553329 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7" +116.05708 461186 +117.06934 467016 "Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9" +128.06145 3449773 "Theoretical m/z 128.062044, Mass diff 0.001 (4.64 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-6H]+, Rule of HR False" +129.06924 2017716 "Theoretical m/z 129.069869, Mass diff 0.001 (4.87 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-5H]+, Rule of HR True" +130.07712 442873 +131.08496 2028725 "Theoretical m/z 131.085519, Mass diff 0.001 (4.27 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-3H]+, Rule of HR True" +141.0692 4002902 "Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9" +142.07703 2241288 +143.08487 1778939 "Theoretical m/z 143.086075, Mass diff 0.001 (0 ppm), Formula C11H11" +145.10046 4907542 "Theoretical m/z 145.101725, Mass diff 0.001 (0 ppm), Formula C11H13" +146.10382 537103 +152.06128 1044922 +153.06911 1659380 "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9" +154.0769 746722 +155.08473 2249678 "Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11" +156.09254 2443185 +157.10037 1574717 +159.11601 942428 +165.06908 507713 "Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9" +169.10034 646589 "Theoretical m/z 169.101725, Mass diff 0.001 (0 ppm), Formula C13H13" +170.10811 1173260 +171.11592 2856790 +172.11928 467540 +173.09523 2638499 "Theoretical m/z 173.096094, Mass diff 0.001 (4.99 ppm), SMILES O=C(C1=CC=C(C=C1C)C(C)C)C, Annotation [C12H16O-3H]+, Rule of HR True" +183.07959 466453 "Theoretical m/z 183.08099, Mass diff 0.001 (0 ppm), Formula C13H11O" +185.13156 2708116 "Theoretical m/z 185.13247, Mass diff 0.001 (4.92 ppm), SMILES C1=CC2=C(C=C1C)C(C)(C)CC2(C)C, Annotation [C14H20-3H]+, Rule of HR True" +186.13939 1443984 +187.14716 7484051 +188.1505 1086975 +199.1107 577317 +213.12642 599437 "Theoretical m/z 213.127389, Mass diff 0.001 (4.55 ppm), SMILES O=CC1=CC2=C(C=C1C)C(C)(C)CC2(C)C, Annotation [C15H20O-3H]+, Rule of HR True" +229.15759 41551280 "Theoretical m/z 229.158695, Mass diff 0.001 (4.82 ppm), SMILES O=CC1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C, Annotation [C16H22O-H]+, Rule of HR True" +230.16087 7240607 +231.16425 575325 +244.18102 5408562 "Theoretical m/z 244.18216, Mass diff 0.001 (4.67 ppm), SMILES O=C(C1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C)C, Annotation [C17H24O]+, Rule of HR False" +245.18433 1000284 + +NAME: Iprovalicarb isomer 2 +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2205.1 +PRECURSORMZ: 320.98029 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H28N2O3 +INCHIKEY: NWUWYYSKZYIQAE-WMCAAGNKSA-N +INCHI: +SMILES: CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 32 +72.08071 11868869 "Theoretical m/z 72.080772, Mass diff 0 (-0.87 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True" +77.03853 1384129 "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +78.04637 624744 "Theoretical m/z 78.046403, Mass diff 0 (0.42 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" +91.0542 11784661 "Theoretical m/z 91.054226, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" +92.05756 1162426 +93.06988 2126123 "Theoretical m/z 93.069876, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True" +98.05999 22769174 "Theoretical m/z 98.060037, Mass diff 0 (0.48 ppm), SMILES O=C(N)CC(C)C, Annotation [C5H11NO-3H]+, Rule of HR True" +99.06335 1399915 +102.04639 635115 "Theoretical m/z 102.046398, Mass diff 0 (0.08 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-4H]+, Rule of HR False" +103.05418 957635 "Theoretical m/z 103.054223, Mass diff 0 (0.42 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-3H]+, Rule of HR True" +104.062 932450 "Theoretical m/z 104.062048, Mass diff 0 (0.47 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-2H]+, Rule of HR False" +105.06986 634005 "Theoretical m/z 105.069873, Mass diff 0 (0.13 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-H]+, Rule of HR True" +114.12772 1442795 "Theoretical m/z 114.128275, Mass diff 0 (0 ppm), Formula C7H16N" +115.05423 4802169 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +115.08656 682317 "Theoretical m/z 115.086589, Mass diff 0 (0.26 ppm), SMILES O=C(N)C(N)C(C)C, Annotation [C5H12N2O-H]+, Rule of HR True" +116.07054 51045976 "Theoretical m/z 116.070606, Mass diff 0 (0.57 ppm), SMILES O=C(OC(C)C)NC, Annotation [C5H11NO2-H]+, Rule of HR True" +117.06978 12261972 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +118.065 4640996 +119.08544 27047296 "Theoretical m/z 119.085529, Mass diff 0 (0.75 ppm), SMILES C=1C=C(C=CC=1C)CC, Annotation [C9H12-H]+, Rule of HR True" +120.08067 7064958 "Theoretical m/z 120.080776, Mass diff 0 (0.88 ppm), SMILES NCC1=CC=C(C=C1)C, Annotation [C8H11N-H]+, Rule of HR True" +133.0885 693784 "Theoretical m/z 133.088599, Mass diff 0 (0.74 ppm), SMILES NC(C1=CC=C(C=C1)C)C, Annotation [C9H13N-2H]+, Rule of HR False" +134.09628 52546120 "Theoretical m/z 134.096424, Mass diff 0 (1.07 ppm), SMILES NC(C1=CC=C(C=C1)C)C, Annotation [C9H13N-H]+, Rule of HR True" +135.09959 5411112 +143.08145 1350994 "Theoretical m/z 143.081501, Mass diff 0 (0.35 ppm), SMILES O=CNC(C(=O)N)C(C)C, Annotation [C6H12N2O2-H]+, Rule of HR True" +144.06541 815234 "Theoretical m/z 144.065525, Mass diff 0 (0.8 ppm), SMILES O=CCNC(=O)OC(C)C, Annotation [C6H11NO3-H]+, Rule of HR True" +146.05992 2377373 "Theoretical m/z 146.060037, Mass diff 0 (0.8 ppm), SMILES O=CNCC1=CC=C(C=C1)C, Annotation [C9H11NO-3H]+, Rule of HR True" +158.11748 5129462 "Theoretical m/z 158.117557, Mass diff 0 (0.49 ppm), SMILES O=C(OC(C)C)NCC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True" +159.12079 704241 +160.07556 715896 "Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO" +174.09129 1568845 "Theoretical m/z 174.091333, Mass diff 0 (0.25 ppm), SMILES O=C(NC(C1=CC=C(C=C1)C)C)C, Annotation [C11H15NO-3H]+, Rule of HR True" +202.12248 1563146 "Theoretical m/z 202.122644, Mass diff 0 (0.81 ppm), SMILES O=C(NCC1=CC=C(C=C1)C)CC(C)C, Annotation [C13H19NO-3H]+, Rule of HR True" +217.14607 609247 + +NAME: Propham +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1428.8 +PRECURSORMZ: 179.09396 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H13NO2 +INCHIKEY: VXPLXMJHHKHSOA-UHFFFAOYSA-N +INCHI: +SMILES: CC(C)OC(=O)NC1=CC=CC=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 14 +77.03853 3191042 "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +91.04164 3699709 "Theoretical m/z 91.041647, Mass diff 0 (0.08 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False" +92.04947 7294446 "Theoretical m/z 92.049472, Mass diff 0 (0.03 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True" +93.05727 74019688 "Theoretical m/z 93.057297, Mass diff 0 (0.3 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False" +94.06057 5254457 +103.05417 871798 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +118.06502 1548241 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" +119.03653 2632696 +120.08067 20807214 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N" +121.08402 1775723 +137.04703 45162664 +138.05034 3788916 +179.09396 20385250 "Theoretical m/z 179.094086, Mass diff 0 (0.71 ppm), SMILES O=C(OC(C)C)NC1=CC=CC=C1, Annotation [C10H13NO2]+, Rule of HR False" +180.09726 2280362 + +NAME: Propoxur +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1588.6 +PRECURSORMZ: 166.07762 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H15NO3 +INCHIKEY: ISRUGXGCCGIOQO-UHFFFAOYSA-N +INCHI: +SMILES: CC(C)OC1=CC=CC=C1OC(=O)NC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 7 +81.03347 8632450 "Theoretical m/z 81.03404, Mass diff 0 (0 ppm), Formula C5H5O" +82.04128 6604554 +109.0285 3433710 "Theoretical m/z 109.028408, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=C1(O), Annotation [C6H6O2-H]+, Rule of HR True" +110.03617 159188736 "Theoretical m/z 110.036233, Mass diff 0 (0.57 ppm), SMILES OC1=CC=CC=C1(O), Annotation [C6H6O2]+, Rule of HR False" +111.03939 10433191 +137.02325 2063426 "Theoretical m/z 137.023319, Mass diff 0 (0.5 ppm), SMILES O=COC1=CC=CC=C1(O), Annotation [C7H6O3-H]+, Rule of HR True" +152.08307 18518418 "Theoretical m/z 152.083176, Mass diff 0 (0.7 ppm), SMILES OC1=CC=CC=C1(OC(C)C), Annotation [C9H12O2]+, Rule of HR False" + +NAME: Pyraclostrobin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2964.2 +PRECURSORMZ: 387.39896 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H18ClN3O4 +INCHIKEY: HZRSNVGNWUDEFX-UHFFFAOYSA-N +INCHI: +SMILES: COC(=O)N(C1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl)OC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 16 +75.02292 1941698 "Theoretical m/z 75.022928, Mass diff 0 (0.1 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" +77.03854 4987618 "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +78.04639 2294508 "Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" +104.04942 8688712 "Theoretical m/z 104.049478, Mass diff 0 (0.56 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-3H]+, Rule of HR True" +110.99956 2409817 "Theoretical m/z 110.999607, Mass diff 0 (0.42 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True" +132.0443 121840808 "Theoretical m/z 132.044397, Mass diff 0 (0.73 ppm), SMILES N=COCC=1C=CC=CC=1, Annotation [C8H9NO-3H]+, Rule of HR True" +133.04761 10962368 +139.00566 4016833 "Theoretical m/z 139.005746, Mass diff 0 (0.62 ppm), SMILES NNC1=CC=C(C=C1)Cl, Annotation [C6H7ClN2-3H]+, Rule of HR True" +141.0027 1310691 +164.0705 29023748 "Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES O=C(OC)NC1=CC=CC=C1C, Annotation [C9H11NO2-H]+, Rule of HR True" +165.07382 2566806 +179.01315 2678780 "Theoretical m/z 179.013241, Mass diff 0 (0.51 ppm), SMILES OCC=CNC1=CC=C(C=C1)Cl, Annotation [C9H10ClNO-4H]+, Rule of HR False" +193.01633 1553056 "Theoretical m/z 193.016315, Mass diff 0 (0.08 ppm), SMILES OC1=NN(C=C1)C2=CC=C(C=C2)Cl, Annotation [C9H7ClN2O-H]+, Rule of HR True" +194.02409 2333844 "Theoretical m/z 194.02414, Mass diff 0 (0.26 ppm), SMILES OC1=NN(C=C1)C2=CC=C(C=C2)Cl, Annotation [C9H7ClN2O]+, Rule of HR False" +283.06314 3281990 "Theoretical m/z 283.063282, Mass diff 0 (0.5 ppm), SMILES N2=C(OCC=1C=CC=CC=1)C=CN2C3=CC=C(C=C3)Cl, Annotation [C16H13ClN2O-H]+, Rule of HR True" +325.06119 2427058 "Theoretical m/z 325.061255, Mass diff 0 (0.2 ppm), SMILES O=CNC1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl, Annotation [C17H14ClN3O2-2H]+, Rule of HR False" + +NAME: Thiobencarb +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1957 +PRECURSORMZ: 257.06329 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H16ClNOS +INCHIKEY: QHTQREMOGMZHJV-UHFFFAOYSA-N +INCHI: +SMILES: CCN(CC)C(=O)SCC1=CC=C(C=C1)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 27 +72.04432 73205752 "Theoretical m/z 72.044388, Mass diff 0 (-0.94 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True" +73.04769 3413076 +75.0229 1266409 "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" +77.03851 1672189 "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +89.03851 19931046 "Theoretical m/z 89.038575, Mass diff 0 (0.74 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" +90.04636 3807648 "Theoretical m/z 90.046401, Mass diff 0 (0.45 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False" +98.9996 5474148 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +100.0756 123469712 "Theoretical m/z 100.075687, Mass diff 0 (0.87 ppm), SMILES O=CN(CC)CC, Annotation [C5H11NO-H]+, Rule of HR True" +100.99657 1714767 +101.07893 6874236 +118.03201 6661496 "Theoretical m/z 118.032108, Mass diff 0 (0.83 ppm), SMILES O=C(N(C)CC)S, Annotation [C4H9NOS-H]+, Rule of HR True" +119.03987 3721500 +121.01055 2928270 "Theoretical m/z 121.010644, Mass diff 0 (0.78 ppm), SMILES C1=CC=C(C=C1)CS, Annotation [C7H8S-3H]+, Rule of HR True" +125.01517 52294492 "Theoretical m/z 125.015255, Mass diff 0 (0.68 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True" +126.01849 3946427 +127.01216 16472240 +128.01553 1312243 +128.10683 1240688 "Theoretical m/z 128.107539, Mass diff 0 (0 ppm), Formula C7H14NO" +132.04765 10170105 "Theoretical m/z 132.047763, Mass diff 0 (0.86 ppm), SMILES O=C(N(CC)CC)S, Annotation [C5H11NOS-H]+, Rule of HR True" +154.97153 2821956 "Theoretical m/z 154.972224, Mass diff 0 (0 ppm), Formula C7H4ClS" +156.98723 2067905 "Theoretical m/z 156.987323, Mass diff 0 (0.6 ppm), SMILES C=1C=C(C=CC=1CS)Cl, Annotation [C7H7ClS-H]+, Rule of HR True" +224.08353 10110482 "Theoretical m/z 224.084217, Mass diff 0 (0 ppm), Formula C12H15ClNO" +225.08673 1490780 +226.08052 3106454 +257.06329 16551845 "Theoretical m/z 257.063569, Mass diff 0 (1.08 ppm), SMILES O=C(N(CC)CC)SCC1=CC=C(C=C1)Cl, Annotation [C12H16ClNOS]+, Rule of HR False" +258.0669 2108335 +259.06039 5927956 + +NAME: Isoprocarb +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1511.8 +PRECURSORMZ: 162.06744 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H15NO2 +INCHIKEY: QBSJMKIUCUGGNG-UHFFFAOYSA-N +INCHI: +SMILES: CC(C)C1=CC=CC=C1OC(=O)NC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 14 +77.03852 9143531 "Theoretical m/z 77.038578, Mass diff 0 (0.75 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +91.05419 24827492 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.062 4600860 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" +93.06985 17958384 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +94.0732 1529453 +103.05416 8619170 "Theoretical m/z 103.054223, Mass diff 0 (0.62 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True" +105.06984 1514840 "Theoretical m/z 105.069873, Mass diff 0 (0.32 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True" +107.04909 3656625 "Theoretical m/z 107.049141, Mass diff 0 (-0.48 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +115.05416 2657342 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +119.04918 1839874 "Theoretical m/z 119.049142, Mass diff 0 (0.32 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-3H]+, Rule of HR True" +121.06469 151073376 "Theoretical m/z 121.064792, Mass diff 0 (0.84 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-H]+, Rule of HR True" +122.06792 12611880 +136.08818 39089756 "Theoretical m/z 136.088273, Mass diff 0 (0.68 ppm), SMILES OC1=CC=CC=C1C(C)C, Annotation [C9H12O]+, Rule of HR False" +137.09149 3776690 + +NAME: Linuron +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1954.1 +PRECURSORMZ: 248.0112 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H10Cl2N2O2 +INCHIKEY: XKJMBINCVNINCA-UHFFFAOYSA-N +INCHI: +SMILES: CN(C(=O)NC1=CC(=C(C=C1)Cl)Cl)OC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 138 +67.05417 189052 "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7" +69.06981 1240120 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9" +70.07766 472556 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10" +71.08546 867766 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" +71.97602 54988 +72.98389 290716 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" +73.02837 56834 "Theoretical m/z 73.028954, Mass diff 0 (0 ppm), Formula C3H5O2" +74.01502 207832 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.02289 209830 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +77.0385 66458 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +78.04636 66653 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" +79.05416 71431 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" +81.06984 147216 "Theoretical m/z 81.069878, Mass diff 0 (-0.46 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +82.07763 224874 "Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10" +82.94488 105125 "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2" +83.08545 1032009 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11" +83.97602 78155 +84.09332 495011 +84.94197 156830 +85.02834 156884 "Theoretical m/z 85.028954, Mass diff 0 (0 ppm), Formula C4H5O2" +85.1011 1634558 +85.97913 61350 "Theoretical m/z 85.979752, Mass diff 0 (0 ppm), Formula C3HClN" +86.03617 62897 "Theoretical m/z 86.036779, Mass diff 0 (0 ppm), Formula C4H6O2" +86.10443 188860 +86.98087 39777 +87.01026 102690 +87.04398 112733 "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2" +88.0181 218420 "Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N" +89.03851 431111 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +90.03379 463111 "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N" +92.06197 30446 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" +93.06986 83654 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +95.04907 33709 "Theoretical m/z 95.049141, Mass diff 0 (-0.75 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +95.08546 276620 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +95.97601 35391 +96.98391 518511 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" +97.10112 505605 +97.97918 64038 "Theoretical m/z 97.979752, Mass diff 0 (0 ppm), Formula C4HClN" +98.03616 172516 +98.10895 87779 +98.98093 337883 +99.04396 342515 "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2" +99.11674 167453 +99.97617 44418 +100.99657 51879 +101.07896 221400 +104.06193 63731 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" +105.06981 36720 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +106.94486 142348 "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2" +108.05691 78288 "Theoretical m/z 108.057515, Mass diff 0 (0 ppm), Formula C7H8O" +108.98388 528696 "Theoretical m/z 108.983957, Mass diff 0 (0.7 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True" +109.10111 97604 +109.97909 109826 "Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN" +110.10892 120370 +110.98087 181604 +111.04388 40591 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" +111.11673 567806 +111.97617 36877 +112.12454 133143 +113.13232 189833 +114.13578 35052 +121.06468 62875 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +123.11668 48574 +123.99477 1637774 "Theoretical m/z 123.994851, Mass diff 0 (0.66 ppm), SMILES NC=1C=CC=C(C=1)Cl, Annotation [C6H6ClN-3H]+, Rule of HR True" +124.12463 100262 +125.00257 2042900 "Theoretical m/z 125.002676, Mass diff 0 (0.85 ppm), SMILES NC=1C=CC=C(C=1)Cl, Annotation [C6H6ClN-2H]+, Rule of HR False" +125.05957 46273 "Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2" +125.13237 220033 +125.99178 708136 +126.06738 163630 "Theoretical m/z 126.06808, Mass diff 0 (0 ppm), Formula C7H10O2" +127.01214 665113 +127.14799 228601 +128.04922 34146 "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N" +128.06187 72299 +129.0697 91141 +132.9605 1732847 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" +133.01334 765757 +133.06468 34283 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" +133.96379 91411 +134.9575 1076363 +135.08025 48109 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O" +135.96094 42345 +136.95456 132100 +137.02319 45013 +138.99435 31935 "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO" +139.07532 39313 "Theoretical m/z 139.075905, Mass diff 0 (0 ppm), Formula C8H11O2" +139.148 30899 +141.01446 56617 +141.06972 42165 +144.96045 81236 "Theoretical m/z 144.960636, Mass diff 0 (1.28 ppm), SMILES C=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H4Cl2-H]+, Rule of HR True" +145.06467 72377 +146.95749 45674 +147.08028 40447 +151.07526 78408 "Theoretical m/z 151.075905, Mass diff 0 (0 ppm), Formula C9H11O2" +152.99748 82484 "Theoretical m/z 152.997595, Mass diff 0 (0.75 ppm), SMILES O=CNC=1C=CC=C(C=1)Cl, Annotation [C7H6ClNO-2H]+, Rule of HR False" +153.06972 81551 +158.96364 510054 "Theoretical m/z 158.963706, Mass diff 0 (0.41 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N-2H]+, Rule of HR False" +159.97142 2886702 "Theoretical m/z 159.971531, Mass diff 0 (0.69 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True" +160.9792 930459 "Theoretical m/z 160.979356, Mass diff 0 (0.97 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N]+, Rule of HR False" +161.96841 1782710 +162.97624 397446 +163.07523 48965 +163.1481 49726 +163.96542 353824 +172.96663 364088 "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2" +173.95067 69137 "Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO" +174.96368 176685 +182.02394 219299 +183.01305 29099 +186.95848 1299606 +187.96631 313718 "Theoretical m/z 187.966449, Mass diff 0 (0.74 ppm), SMILES O=CNC=1C=CC(=C(C=1)Cl)Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True" +188.95548 857536 +189.96332 186926 +190.95245 137352 +191.9604 47830 +195.08029 44992 +197.09592 34790 +198.95735 92614 +199.99004 68767 +200.10416 41752 +201.94553 67186 "Theoretical m/z 201.946259, Mass diff 0 (0 ppm), Formula C7H2Cl2NO2" +202.95348 33251 +209.08081 61783 +221.08427 44558 +223.03563 36818 +239.00398 30737 +248.0112 2075778 "Theoretical m/z 248.011384, Mass diff 0 (0.74 ppm), SMILES O=C(NC=1C=CC(=C(C=1)Cl)Cl)N(OC)C, Annotation [C9H10Cl2N2O2]+, Rule of HR False" +249.01437 81828 +250.00818 1307328 +251.0116 74515 +252.00517 181091 +252.98311 32483 +258.0669 57263 +282.05035 44010 +283.048 46646 +301.01404 30635 +305.02228 45764 +447.34622 81413 + +NAME: Metobromuron +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1843.9 +PRECURSORMZ: 257.99976 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H11BrN2O2 +INCHIKEY: WLFDQEVORAMCIM-UHFFFAOYSA-N +INCHI: +SMILES: CN(C(=O)NC1=CC=C(C=C1)Br)OC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 57 +69.06982 79294 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9" +70.07767 70474 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10" +71.08547 67846 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" +74.01505 127625 "Theoretical m/z 74.015103, Mass diff 0 (0.71 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-4H]+, Rule of HR False" +75.0229 397199 "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" +76.03071 324682 "Theoretical m/z 76.030753, Mass diff 0 (0.56 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False" +81.06985 62803 "Theoretical m/z 81.069878, Mass diff 0 (-0.34 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +85.10112 274891 +88.01812 73402 "Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N" +90.03382 1740254 "Theoretical m/z 90.033822, Mass diff 0 (0.03 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True" +91.04161 4286118 "Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False" +92.06197 486809 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" +93.06985 63603 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +94.04128 80858 "Theoretical m/z 94.041313, Mass diff 0 (-0.35 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +97.10116 81181 +104.06197 69168 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" +115.05416 62621 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.93333 568369 "Theoretical m/z 116.933987, Mass diff 0 (0 ppm), Formula C3H2Br" +118.07758 54780 +118.9313 597649 +119.03649 267143 +120.05692 55021 "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O" +141.01453 54888 +142.949 1321804 "Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br" +143.95229 77689 +144.94694 1331059 +145.95021 64352 +147.08029 182728 +148.06293 247504 +154.94893 381076 "Theoretical m/z 154.949085, Mass diff 0 (1 ppm), SMILES C1=CC=C(C=C1)Br, Annotation [C6H5Br-H]+, Rule of HR True" +156.94696 395936 +168.95209 1030472 +169.95987 5315114 "Theoretical m/z 169.95998, Mass diff 0 (0.65 ppm), SMILES NC1=CC=C(C=C1)Br, Annotation [C6H6BrN-H]+, Rule of HR True" +170.95 1887914 +171.95775 5272697 +172.96568 835619 +182.95514 466989 "Theoretical m/z 182.955785, Mass diff 0 (0 ppm), Formula C6H4BrN2" +183.97568 89754 "Theoretical m/z 183.976186, Mass diff 0 (0 ppm), Formula C7H7BrN" +184.95309 459024 +185.09596 63130 +185.97357 66438 +196.94698 2048888 +197.04176 67757 +197.95477 626413 "Theoretical m/z 197.954898, Mass diff 0 (0.65 ppm), SMILES O=CNC1=CC=C(C=C1)Br, Annotation [C7H6BrNO-H]+, Rule of HR True" +198.0499 67957 +198.94492 2122378 +199.95273 628910 +205.12239 53628 +208.97055 62176 "Theoretical m/z 208.971435, Mass diff 0 (0 ppm), Formula C8H6BrN2" +209.97867 148722 +210.96874 63647 +211.97658 172472 +227.97127 58107 +257.99976 4258880 "Theoretical m/z 257.999848, Mass diff 0 (0.34 ppm), SMILES O=C(NC1=CC=C(C=C1)Br)N(OC)C, Annotation [C9H11BrN2O2]+, Rule of HR False" +259.00308 400973 +259.99765 4177426 +261.00098 416740 + +NAME: Monolinuron +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1705.3 +PRECURSORMZ: 214.05022 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H11ClN2O2 +INCHIKEY: LKJPSUCKSLORMF-UHFFFAOYSA-N +INCHI: +SMILES: CN(C(=O)NC1=CC=C(C=C1)Cl)OC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 56 +72.98392 1035007 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" +74.01505 319609 "Theoretical m/z 74.015103, Mass diff 0 (0.71 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-4H]+, Rule of HR False" +75.02291 1404798 "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" +77.03853 210505 "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +78.04639 238004 "Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" +84.09333 236042 +85.02834 211390 "Theoretical m/z 85.028954, Mass diff 0 (0 ppm), Formula C4H5O2" +85.10113 185716 +86.10447 117583 +88.01814 125884 "Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N" +89.03851 216801 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +90.03381 3218316 "Theoretical m/z 90.033822, Mass diff 0 (0.14 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True" +91.05419 882804 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.05753 333877 +98.03618 128731 +98.99955 5853586 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +99.11677 275919 +100.00285 437425 +100.99663 1904012 +105.06986 525917 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +106.04129 307629 "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O" +110.99953 579574 "Theoretical m/z 110.999607, Mass diff 0 (0.69 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True" +112.99657 293482 +117.06979 236643 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +118.07758 192884 +119.08548 622656 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +120.05692 214442 "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O" +121.0647 522914 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +123.9948 113051 "Theoretical m/z 123.995402, Mass diff 0 (0 ppm), Formula C6H3ClN" +125.00259 2180260 "Theoretical m/z 125.002676, Mass diff 0 (0.69 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-2H]+, Rule of HR False" +126.01041 9824004 "Theoretical m/z 126.010502, Mass diff 0 (0.73 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-H]+, Rule of HR True" +127.01817 2145518 "Theoretical m/z 127.018327, Mass diff 0 (1.23 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN]+, Rule of HR False" +128.00742 3227433 +128.06189 130867 +129.01514 530830 +131.04906 328051 "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O" +139.0056 513746 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" +141.01454 149823 +146.07253 306212 +148.08371 477787 +152.99745 2812478 +154.00523 986662 "Theoretical m/z 154.00542, Mass diff 0 (1.24 ppm), SMILES O=CNC1=CC=C(C=C1)Cl, Annotation [C7H6ClNO-H]+, Rule of HR True" +154.99452 877413 +156.00223 293103 +161.09598 216120 +166.02911 175700 +166.08978 210617 "Theoretical m/z 166.086804, Mass diff -0.004 (0 ppm), Formula C9H12NO2" +175.07523 149037 +191.10644 357922 +214.05022 6243574 "Theoretical m/z 214.050355, Mass diff 0 (0.63 ppm), SMILES O=C(NC1=CC=C(C=C1)Cl)N(OC)C, Annotation [C9H11ClN2O2]+, Rule of HR False" +215.05338 622235 +216.04733 1995569 +217.05081 186795 +219.13779 556278 +232.21826 191915 +234.16132 103293 + +NAME: Pirimicarb +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1829.6 +PRECURSORMZ: 238.1422 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H18N4O2 +INCHIKEY: YFGYUFNIOHWBOB-UHFFFAOYSA-N +INCHI: +SMILES: CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 20 +69.05725 3213044 "Theoretical m/z 69.057303, Mass diff 0 (0.77 ppm), SMILES NC(=CC)C, Annotation [C4H9N-2H]+, Rule of HR False" +69.06982 3115614 "Theoretical m/z 69.069873, Mass diff 0 (0.77 ppm), SMILES C(=C(C)C)C, Annotation [C5H10-H]+, Rule of HR True" +72.04431 21660028 "Theoretical m/z 72.044388, Mass diff 0 (-1.08 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True" +83.02392 2352151 "Theoretical m/z 83.024538, Mass diff 0 (0 ppm), Formula C3H3N2O" +96.04431 6457074 "Theoretical m/z 96.044389, Mass diff 0 (0.82 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-3H]+, Rule of HR True" +109.07597 6503936 "Theoretical m/z 109.076025, Mass diff 0 (0.5 ppm), SMILES N=1C=NC(=C(C=1)C)C, Annotation [C6H8N2+H]+, Rule of HR True" +110.05997 8320439 "Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO" +123.05514 7939756 "Theoretical m/z 123.055286, Mass diff 0 (1.19 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O-H]+, Rule of HR True" +124.0756 2217595 "Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO" +125.07084 2386296 "Theoretical m/z 125.070936, Mass diff 0 (0.77 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O+H]+, Rule of HR True" +137.07085 11306251 "Theoretical m/z 137.071488, Mass diff 0 (0 ppm), Formula C7H9N2O" +138.07864 9143825 +150.10249 2854735 "Theoretical m/z 150.102573, Mass diff 0 (0.55 ppm), SMILES N1=CC(=C(N=C1N(C)C)C)C, Annotation [C8H13N3-H]+, Rule of HR True" +152.08171 4916438 "Theoretical m/z 152.081836, Mass diff 0 (0.83 ppm), SMILES OC1=NC(=NC(=C1C)C)NC, Annotation [C7H11N3O-H]+, Rule of HR True" +165.08975 2687388 "Theoretical m/z 165.089667, Mass diff 0 (0.5 ppm), SMILES OC1=NC(=NC(=C1C)C)N(C)C, Annotation [C8H13N3O-2H]+, Rule of HR False" +166.09738 194250800 "Theoretical m/z 166.097492, Mass diff 0 (0.67 ppm), SMILES OC1=NC(=NC(=C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True" +167.10057 19252846 +193.0845 5387972 +238.1422 29782884 "Theoretical m/z 238.142426, Mass diff 0 (0.95 ppm), SMILES O=C(OC1=NC(=NC(=C1C)C)N(C)C)N(C)C, Annotation [C11H18N4O2]+, Rule of HR False" +239.14543 3816677 + +NAME: Benalaxyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2388.6 +PRECURSORMZ: 325.16748 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C20H23NO3 +INCHIKEY: CJPQIRJHIZUAQP-UHFFFAOYSA-N +INCHI: +SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 33 +77.0386 4873046 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +79.05426 6871117 "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" +91.05426 53594916 "Theoretical m/z 91.054226, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" +92.05759 4553482 +103.05426 2745110 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.06994 7109329 "Theoretical m/z 105.069873, Mass diff 0 (0.63 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True" +117.05731 13558197 "Theoretical m/z 117.057301, Mass diff 0 (0.08 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-4H]+, Rule of HR False" +118.0651 8048281 "Theoretical m/z 118.065126, Mass diff 0 (0.22 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True" +120.08077 2906964 "Theoretical m/z 120.080776, Mass diff 0 (0.05 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-H]+, Rule of HR True" +121.10119 7816492 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" +132.08078 14732305 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" +133.08859 6282428 "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N" +146.09651 11727684 "Theoretical m/z 146.096429, Mass diff 0 (0.55 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True" +147.10436 8219070 "Theoretical m/z 147.104254, Mass diff 0 (0.72 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-2H]+, Rule of HR False" +148.11203 242091696 "Theoretical m/z 148.112079, Mass diff 0 (0.33 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-H]+, Rule of HR True" +149.11537 26461248 +162.12775 5650417 "Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N" +174.09148 12331762 "Theoretical m/z 174.091333, Mass diff 0 (0.85 ppm), SMILES O=CC(NC1=C(C=CC=C1C)C)C, Annotation [C11H15NO-3H]+, Rule of HR True" +176.10707 61905332 "Theoretical m/z 176.106983, Mass diff 0 (0.5 ppm), SMILES O=CC(NC1=C(C=CC=C1C)C)C, Annotation [C11H15NO-H]+, Rule of HR True" +177.11034 7250766 +202.08633 12635361 "Theoretical m/z 202.086252, Mass diff 0 (0.39 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C=O)C, Annotation [C12H15NO2-3H]+, Rule of HR True" +204.10211 29720764 "Theoretical m/z 204.101902, Mass diff 0 (1.02 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C=O)C, Annotation [C12H15NO2-H]+, Rule of HR True" +205.10539 3782631 +206.11768 51674160 "Theoretical m/z 206.117557, Mass diff 0 (0.6 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2-H]+, Rule of HR True" +207.12549 27718816 "Theoretical m/z 207.125382, Mass diff 0 (0.52 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2]+, Rule of HR False" +208.12889 3976375 +234.11256 24516968 "Theoretical m/z 234.112476, Mass diff 0 (0.36 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C(=O)OC)C, Annotation [C13H17NO3-H]+, Rule of HR True" +235.11583 3156373 +239.13057 2606493 +266.15402 25079834 "Theoretical m/z 266.153949, Mass diff 0 (0.27 ppm), SMILES O=C(N(C1=C(C=CC=C1C)C)CC)CC2=CC=CC=C2, Annotation [C18H21NO-H]+, Rule of HR True" +267.15729 5023788 +293.14099 8124682 +325.16748 2926786 "Theoretical m/z 325.167237, Mass diff 0 (0.75 ppm), SMILES O=C(OC)C(N(C(=O)CC1=CC=CC=C1)C=2C(=CC=CC=2C)C)C, Annotation [C20H23NO3]+, Rule of HR False" + +NAME: Benzoximate +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1925.6 +PRECURSORMZ: 344.98682 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H18ClNO5 +INCHIKEY: BZMIHNKNQJJVRO-UHFFFAOYSA-N +INCHI: +SMILES: CCON=C(C1=C(C=CC(=C1OC)Cl)OC)OC(=O)C2=CC=CC=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 35 +75.0229 105276 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +77.03854 115672 "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +112.97878 243911 "Theoretical m/z 112.979417, Mass diff 0 (0 ppm), Formula C5H2ClO" +115.03894 86385 "Theoretical m/z 115.039519, Mass diff 0 (0 ppm), Formula C5H7O3" +125.98657 190933 +126.06742 185089 "Theoretical m/z 126.06808, Mass diff 0 (0 ppm), Formula C7H10O2" +126.98189 107607 "Theoretical m/z 126.979811, Mass diff -0.003 (0 ppm), Formula C2H4ClO4" +127.98357 108224 +140.97365 843914 "Theoretical m/z 140.974332, Mass diff 0 (0 ppm), Formula C6H2ClO2" +142.00543 145901 "Theoretical m/z 142.005966, Mass diff 0 (0 ppm), Formula C6H5ClNO" +142.97075 359197 "Theoretical m/z 142.968853, Mass diff -0.002 (0 ppm), Formula C9Cl" +143.00711 114246 +143.08543 133841 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" +149.02327 106995 "Theoretical m/z 149.023869, Mass diff 0 (0 ppm), Formula C8H5O3" +154.00532 92075 "Theoretical m/z 154.005966, Mass diff 0 (0 ppm), Formula C7H5ClNO" +154.98924 199219 "Theoretical m/z 154.989435, Mass diff 0 (1.26 ppm), SMILES OC=1C=C(OC)C=CC=1Cl, Annotation [C7H7ClO2-3H]+, Rule of HR True" +155.06024 224072 "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl" +155.99707 227109 "Theoretical m/z 155.99726, Mass diff 0 (1.22 ppm), SMILES OC=1C=C(OC)C=CC=1Cl, Annotation [C7H7ClO2-2H]+, Rule of HR False" +156.98637 84265 "Theoretical m/z 156.984503, Mass diff -0.002 (0 ppm), Formula C10H2Cl" +169.00502 198272 "Theoretical m/z 169.005632, Mass diff 0 (0 ppm), Formula C8H6ClO2" +170.00023 296423 "Theoretical m/z 170.000881, Mass diff 0 (0 ppm), Formula C7H5ClNO2" +179.00096 473982 "Theoretical m/z 178.998048, Mass diff -0.003 (0 ppm), Formula C8H3O5" +183.99214 2800772 "Theoretical m/z 183.994915, Mass diff 0.002 (0 ppm), Formula C14O" +184.99551 323424 +185.98914 841734 +194.99594 192031 +196.98486 184802 "Theoretical m/z 196.987484, Mass diff 0.002 (0 ppm), Formula C11HO4" +197.02367 117201 "Theoretical m/z 197.02381, Mass diff 0 (0.71 ppm), SMILES N=CC1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H10ClNO2-2H]+, Rule of HR False" +197.99528 174846 "Theoretical m/z 197.995796, Mass diff 0 (0 ppm), Formula C8H5ClNO3" +199.01553 8251376 "Theoretical m/z 199.015649, Mass diff 0 (0.6 ppm), SMILES OCC1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H11ClO3-3H]+, Rule of HR True" +200.01884 840337 +201.01256 2591049 "Theoretical m/z 201.010717, Mass diff -0.002 (0 ppm), Formula C12H6ClO" +202.01592 292766 +213.01862 160831 "Theoretical m/z 213.018729, Mass diff 0 (0.51 ppm), SMILES N=C(O)C1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H10ClNO3-2H]+, Rule of HR False" +291.12601 97188 "Theoretical m/z 291.123249, Mass diff -0.003 (0 ppm), Formula C16H19O5" + +NAME: Boscalid +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2830.2 +PRECURSORMZ: 342.03207 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H12Cl2N2O +INCHIKEY: WYEMLYFITZORAB-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 46 +76.01814 10582415 "Theoretical m/z 76.018174, Mass diff 0 (0.45 ppm), SMILES N=1C=CC=CC=1, Annotation [C5H5N-3H]+, Rule of HR True" +84.98389 1935522 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" +87.02291 1737018 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +94.02873 7383369 "Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO" +95.08548 1824911 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +111.11678 1579215 +111.99476 41749140 "Theoretical m/z 111.994854, Mass diff 0 (0.84 ppm), SMILES N1=CC=CC=C1Cl, Annotation [C5H4ClN-H]+, Rule of HR True" +112.99812 5925957 +113.99184 16379348 +114.04636 1426646 +115.05416 1645781 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +130.00532 1967671 "Theoretical m/z 130.005966, Mass diff 0 (0 ppm), Formula C5H5ClNO" +138.04636 2105353 +139.05418 12504047 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +139.98964 132083136 "Theoretical m/z 139.989765, Mass diff 0 (0.89 ppm), SMILES O=CC=1C=CC=NC=1Cl, Annotation [C6H4ClNO-H]+, Rule of HR True" +140.04935 7393068 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" +140.99293 8896231 +141.98671 40299688 +142.99008 1800805 +150.04628 1338520 +152.06192 1795807 +164.04933 1773901 "Theoretical m/z 164.050024, Mass diff 0 (0 ppm), Formula C12H6N" +166.06508 15334133 "Theoretical m/z 166.065118, Mass diff 0 (0.23 ppm), SMILES NC1=CC=CC=C1C2=CC=CC=C2, Annotation [C12H11N-3H]+, Rule of HR True" +167.07283 19326010 +168.07613 2184450 +201.03388 4933660 "Theoretical m/z 201.033972, Mass diff 0 (0.46 ppm), SMILES NC1=CC=CC=C1C2=CC=C(C=C2)Cl, Annotation [C12H10ClN-2H]+, Rule of HR False" +202.0417 3153368 "Theoretical m/z 202.041797, Mass diff 0 (0.48 ppm), SMILES NC1=CC=CC=C1C2=CC=C(C=C2)Cl, Annotation [C12H10ClN-H]+, Rule of HR True" +203.03085 2278382 +204.03365 14039655 "Theoretical m/z 204.03468, Mass diff 0 (0 ppm), Formula C9H12Cl2N" +205.0369 1603450 +206.03064 4100392 +230.03665 10106663 "Theoretical m/z 230.036716, Mass diff 0 (0.29 ppm), SMILES O=CNC2=CC=CC=C2(C1=CC=C(C=C1)Cl), Annotation [C13H10ClNO-H]+, Rule of HR True" +231.03989 1716098 +232.03372 2693833 +271.08636 2378171 "Theoretical m/z 271.086603, Mass diff 0 (0.89 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=CC=C1))C3=CN=CC=C3, Annotation [C18H14N2O-3H]+, Rule of HR True" +305.04742 1524045 "Theoretical m/z 305.048166, Mass diff 0 (0 ppm), Formula C18H10ClN2O" +307.06305 18464352 "Theoretical m/z 307.063282, Mass diff 0 (0.75 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=C(C=C1)Cl))C3=CN=CC=C3, Annotation [C18H13ClN2O-H]+, Rule of HR True" +308.06641 3455549 +309.06009 5247268 +325.02911 5033886 "Theoretical m/z 325.029929, Mass diff 0 (0 ppm), Formula C18H11Cl2N2" +327.02606 2646276 +342.03207 60513996 "Theoretical m/z 342.032105, Mass diff 0 (0.1 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=C(C=C1)Cl))C=3C=CC=NC=3Cl, Annotation [C18H12Cl2N2O]+, Rule of HR False" +343.03546 12110831 +344.02899 39416760 +345.03244 6461329 +346.02585 4806558 + +NAME: Butafenacil +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2741.7 +PRECURSORMZ: 474.08041 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C20H18ClF3N2O6 +INCHIKEY: JEDYYFXHPAIBGR-UHFFFAOYSA-N +INCHI: +SMILES: CC(C)(C(=O)OCC=C)OC(=O)C1=C(C=CC(=C1)N2C(=O)C=C(N(C2=O)C)C(F)(F)F)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 12 +82.02869 5575546 "Theoretical m/z 82.028741, Mass diff 0 (0.62 ppm), SMILES O=CC=CNC, Annotation [C4H7NO-3H]+, Rule of HR True" +123.99475 22355568 "Theoretical m/z 123.994851, Mass diff 0 (0.82 ppm), SMILES NC=1C=CC(=CC=1)Cl, Annotation [C6H6ClN-3H]+, Rule of HR True" +125.99178 7112878 "Theoretical m/z 125.992208, Mass diff 0 (0 ppm), Formula C3H3ClF2N" +179.98451 107604368 "Theoretical m/z 179.984689, Mass diff 0 (1 ppm), SMILES O=CNC=1C=CC(=C(C=O)C=1)Cl, Annotation [C8H6ClNO2-3H]+, Rule of HR True" +180.98781 9480369 +181.98148 34751428 "Theoretical m/z 181.982037, Mass diff 0 (0 ppm), Formula C5H3ClF2NO2" +182.98496 3204502 +196.98735 4067410 "Theoretical m/z 196.987418, Mass diff 0 (0.34 ppm), SMILES O=CNC=1C=CC(=C(C=1)C(=O)O)Cl, Annotation [C8H6ClNO3-2H]+, Rule of HR False" +331.00891 290431168 "Theoretical m/z 331.009174, Mass diff 0 (0.8 ppm), SMILES O=CC=1C=C(C=CC=1Cl)N2C(=O)C=C(N(C2(=O))C)C(F)(F)F, Annotation [C13H8ClF3N2O3-H]+, Rule of HR True" +332.0123 40438952 +333.00571 93260048 +334.00922 12213344 + +NAME: Myclobutanil +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2197.7 +PRECURSORMZ: 288.11359 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H17ClN4 +INCHIKEY: HZJKXKUJVSEEFU-UHFFFAOYSA-N +INCHI: +SMILES: CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 70 +67.05419 896719 "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7" +75.02291 1496786 "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" +77.03853 1199480 "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +82.03995 7425222 "Theoretical m/z 82.039974, Mass diff 0 (0.29 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True" +83.04775 2551516 +89.03854 1458188 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +99.02285 666513 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +101.03854 1466477 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" +102.04636 3579008 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +103.05416 706009 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +113.03848 679938 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" +114.03379 2628585 "Theoretical m/z 114.034374, Mass diff 0 (0 ppm), Formula C8H4N" +115.05418 4653828 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.06197 1639095 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" +117.06979 896293 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +122.99952 2473776 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" +125.0152 17011812 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" +126.01853 1658755 +127.01221 6991392 +128.04938 10842621 "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N" +129.06972 4488846 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +130.07759 670450 +136.00742 1260442 +137.0152 10490652 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" +138.01851 1556720 +139.01221 3999783 +140.04936 2353825 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" +141.05716 1052932 "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N" +141.06975 1604814 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +142.07767 1093221 +143.08548 4351266 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" +144.09331 3838116 "Theoretical m/z 144.0939, Mass diff 0 (0 ppm), Formula C11H12" +149.01529 1210166 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" +150.01045 32701960 "Theoretical m/z 150.010502, Mass diff 0 (0.34 ppm), SMILES N#CCC1=CC=C(C=C1)Cl, Annotation [C8H6ClN-H]+, Rule of HR True" +151.03084 5259864 "Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl" +152.03859 30460868 +153.04193 3772260 +154.03566 6962086 +155.06024 1359284 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" +163.01825 8436625 +164.026 9636127 "Theoretical m/z 164.026157, Mass diff 0 (0.96 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)C, Annotation [C9H8ClN-H]+, Rule of HR True" +165.01537 3981659 +165.02953 1337405 +166.02313 3174668 +167.07288 728301 +170.09631 1366988 "Theoretical m/z 170.096429, Mass diff 0 (0.7 ppm), SMILES N#CC(C1=CC=CC=C1)CCCC, Annotation [C12H15N-3H]+, Rule of HR True" +171.10411 3145556 +176.03871 3654913 +177.03401 1250622 +178.04178 3141150 "Theoretical m/z 178.041797, Mass diff 0 (0.1 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(C)C, Annotation [C10H10ClN-H]+, Rule of HR True" +179.02441 64768152 +179.06207 19659202 "Theoretical m/z 179.062204, Mass diff 0 (0.75 ppm), SMILES C=1C=C(C=CC=1CCCCC)Cl, Annotation [C11H15Cl-3H]+, Rule of HR True" +180.0277 7309216 +181.02135 21176028 +181.05907 6404916 +182.02467 2366087 +182.06247 814643 +184.11198 2804486 "Theoretical m/z 184.112069, Mass diff 0 (0.49 ppm), SMILES N#CC(C1=CC=CC=C1)(C)CCCC, Annotation [C13H17N-3H]+, Rule of HR True" +191.04959 689840 +192.03215 852731 "Theoretical m/z 192.032297, Mass diff 0 (0.76 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)CNN, Annotation [C9H10ClN3-3H]+, Rule of HR True" +206.07307 7049906 "Theoretical m/z 206.073108, Mass diff 0 (0.19 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)CCCC, Annotation [C12H14ClN-H]+, Rule of HR True" +207.07628 809241 +208.06995 2040189 +218.04797 708456 "Theoretical m/z 218.047952, Mass diff 0 (0.08 ppm), SMILES N=1C=NN(C=1)CC(C2=CC=C(C=C2)Cl)C, Annotation [C11H12ClN3-3H]+, Rule of HR True" +219.08092 2120840 +220.08389 665818 +245.05876 13485711 "Theoretical m/z 245.058857, Mass diff 0 (0.39 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(C)CN2N=CN=C2, Annotation [C12H11ClN4-H]+, Rule of HR True" +246.06206 1734494 +247.05577 4295750 +288.11359 1245660 "Theoretical m/z 288.113618, Mass diff 0 (0.1 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(CN2N=CN=C2)CCCC, Annotation [C15H17ClN4]+, Rule of HR False" + +NAME: Oxadixyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2295.7 +PRECURSORMZ: 278.12595 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H18N2O4 +INCHIKEY: UWVQIROCRJWDKL-UHFFFAOYSA-N +INCHI: +SMILES: CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 53 +69.06982 351653 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9" +77.03852 4395674 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +78.04638 1645440 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" +79.05419 2422068 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" +89.03854 1823832 "Theoretical m/z 89.038575, Mass diff 0 (0.4 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True" +90.04642 1289737 "Theoretical m/z 90.046401, Mass diff 0 (0.22 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False" +91.05418 14251144 "Theoretical m/z 91.054226, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True" +92.0575 2244859 +93.06982 1761888 "Theoretical m/z 93.069876, Mass diff 0 (0.6 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8+H]+, Rule of HR True" +102.04633 1016028 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +103.05415 4273132 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +104.062 1304268 "Theoretical m/z 104.062048, Mass diff 0 (0.47 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-2H]+, Rule of HR False" +105.06986 10250152 "Theoretical m/z 105.069873, Mass diff 0 (0.13 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True" +106.07317 2086755 +111.04408 445252 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" +115.05416 1310980 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +117.06985 3663466 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +118.0651 7673890 "Theoretical m/z 118.065126, Mass diff 0 (0.22 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True" +120.05232 11488664 +128.06192 483083 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.0697 681267 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +130.06508 2327286 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" +131.07288 4059158 "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N" +132.08066 32581854 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" +133.08403 5657732 +134.09628 2352150 "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N" +135.08022 392767 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O" +145.07588 2189940 "Theoretical m/z 145.076018, Mass diff 0 (0.95 ppm), SMILES C1=CC(=C(NNC)C(=C1)C)C, Annotation [C9H14N2-5H]+, Rule of HR True" +146.05986 1978777 "Theoretical m/z 146.060037, Mass diff 0 (1.21 ppm), SMILES O=CNC1=C(C=CC=C1C)C, Annotation [C9H11NO-3H]+, Rule of HR True" +147.06786 936646 "Theoretical m/z 147.067862, Mass diff 0 (0.01 ppm), SMILES O=CNC1=C(C=CC=C1C)C, Annotation [C9H11NO-2H]+, Rule of HR False" +148.07556 600683 "Theoretical m/z 148.075687, Mass diff 0 (0.86 ppm), SMILES O=CNC1=C(C=CC=C1C)C, Annotation [C9H11NO-H]+, Rule of HR True" +159.09158 750467 "Theoretical m/z 159.091674, Mass diff 0 (0.59 ppm), SMILES C1=CC(=C(NNCC)C(=C1)C)C, Annotation [C10H16N2-5H]+, Rule of HR True" +160.07562 474930 "Theoretical m/z 160.075693, Mass diff 0 (0.45 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)C, Annotation [C10H13NO-3H]+, Rule of HR True" +161.10715 505403 "Theoretical m/z 161.107324, Mass diff 0 (1.08 ppm), SMILES C1=CC(=C(NNCC)C(=C1)C)C, Annotation [C10H16N2-3H]+, Rule of HR True" +162.05467 443254 "Theoretical m/z 162.055503, Mass diff 0 (0 ppm), Formula C9H8NO2" +163.09906 9484442 "Theoretical m/z 163.099168, Mass diff 0 (0.66 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)C, Annotation [C10H13NO]+, Rule of HR False" +164.10254 2538291 +165.06981 371812 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +166.06506 332760 "Theoretical m/z 166.062994, Mass diff -0.003 (0 ppm), Formula C9H10O3" +167.07286 821481 "Theoretical m/z 167.070819, Mass diff -0.003 (0 ppm), Formula C9H11O3" +168.08078 660283 "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N" +180.08075 414341 "Theoretical m/z 180.08078, Mass diff 0 (-0.17 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" +181.08859 1479163 "Theoretical m/z 181.086469, Mass diff -0.003 (0 ppm), Formula C10H13O3" +182.07265 1471012 "Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O" +184.07555 357407 "Theoretical m/z 184.076239, Mass diff 0 (0 ppm), Formula C12H10NO" +192.10182 375980 "Theoretical m/z 192.101902, Mass diff 0 (0.43 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)COC, Annotation [C11H15NO2-H]+, Rule of HR True" +206.10471 492709 +209.01163 349743 +210.06743 354992 "Theoretical m/z 210.06808, Mass diff 0 (0 ppm), Formula C14H10O2" +211.07071 2587974 "Theoretical m/z 211.071882, Mass diff 0.001 (0 ppm), Formula C9H11N2O4" +228.09721 797010 +233.09195 6278266 "Theoretical m/z 233.092075, Mass diff 0 (0.54 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)N2C(=O)OCC2, Annotation [C12H14N2O3-H]+, Rule of HR True" +278.12595 393616 "Theoretical m/z 278.126099, Mass diff 0 (0.54 ppm), SMILES O=C1OCCN1N(C(=O)COC)C=2C(=CC=CC=2C)C, Annotation [C14H18N2O4]+, Rule of HR False" + +NAME: Picoxystrobin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2105.4 +PRECURSORMZ: 367.1023 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H16F3NO4 +INCHIKEY: IBSNKSODLGJUMQ-SDNWHVSQSA-N +INCHI: +SMILES: COC=C(C1=CC=CC=C1COC2=CC=CC(=N2)C(F)(F)F)C(=O)OC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 61 +75.02293 2328129 "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" +76.03074 1954791 "Theoretical m/z 76.030753, Mass diff 0 (0.17 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False" +77.03854 8824547 "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +78.04638 1738751 "Theoretical m/z 78.046403, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" +89.03854 6480594 "Theoretical m/z 89.038575, Mass diff 0 (0.4 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True" +90.04641 3818367 "Theoretical m/z 90.046401, Mass diff 0 (0.11 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False" +91.05421 10647436 "Theoretical m/z 91.054226, Mass diff 0 (0.17 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True" +93.02094 1731268 +102.04636 15287196 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +103.05417 35887928 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +104.05753 4204220 +105.06986 1991948 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +114.04632 2434117 +115.05418 42630112 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.05752 7919551 +117.06979 30539000 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +118.0412 9786528 "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O" +119.0491 3110811 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O" +126.0149 2903567 "Theoretical m/z 126.014978, Mass diff 0 (0.62 ppm), SMILES FC(F)C1=NC=CC=C1, Annotation [C6H5F2N-3H]+, Rule of HR True" +127.02271 3746808 "Theoretical m/z 127.022803, Mass diff 0 (0.73 ppm), SMILES FC(F)C1=NC=CC=C1, Annotation [C6H5F2N-2H]+, Rule of HR False" +128.06195 5983250 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.03339 18719600 "Theoretical m/z 129.03404, Mass diff 0 (0 ppm), Formula C9H5O" +130.04129 8340270 "Theoretical m/z 130.041317, Mass diff 0 (0.21 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-4H]+, Rule of HR False" +131.04907 26983126 "Theoretical m/z 131.049142, Mass diff 0 (0.55 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-3H]+, Rule of HR True" +132.05238 3784774 +133.06468 2632403 "Theoretical m/z 133.064792, Mass diff 0 (0.84 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-H]+, Rule of HR True" +135.02893 2636268 +143.04915 2207225 "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O" +144.02556 2735227 "Theoretical m/z 144.025547, Mass diff 0 (0.09 ppm), SMILES FC(F)C1=NC(O)=CC=C1, Annotation [C6H5F2NO-H]+, Rule of HR True" +145.06473 159753008 "Theoretical m/z 145.064798, Mass diff 0 (0.47 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True" +146.06805 21593294 +146.07242 40491364 "Theoretical m/z 146.072623, Mass diff 0 (1.39 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-2H]+, Rule of HR False" +147.02885 3221252 "Theoretical m/z 147.029038, Mass diff 0 (1.28 ppm), SMILES FC(F)(F)C1=NC=CC=C1, Annotation [C6H4F3N]+, Rule of HR False" +147.07585 5120249 +147.08023 8429315 "Theoretical m/z 147.080448, Mass diff 0 (1.48 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-H]+, Rule of HR True" +157.02832 9271239 "Theoretical m/z 157.028954, Mass diff 0 (0 ppm), Formula C10H5O2" +158.03619 2903189 "Theoretical m/z 158.036236, Mass diff 0 (0.29 ppm), SMILES O=CC(=COC)C=1C=CC=CC=1, Annotation [C10H10O2-4H]+, Rule of HR False" +161.05965 10743549 "Theoretical m/z 161.059711, Mass diff 0 (0.38 ppm), SMILES O=CC(=COC)C=1C=CC=CC=1, Annotation [C10H10O2-H]+, Rule of HR True" +172.0518 20046408 +173.05965 37334512 "Theoretical m/z 173.059701, Mass diff 0 (0.3 ppm), SMILES O=CC(=COC)C1=CC=CC=C1C, Annotation [C11H12O2-3H]+, Rule of HR True" +174.063 5367039 +177.09091 3116538 "Theoretical m/z 177.091001, Mass diff 0 (0.52 ppm), SMILES O=CC(=COC)C1=CC=CC=C1C, Annotation [C11H12O2+H]+, Rule of HR True" +189.05454 24535516 "Theoretical m/z 189.05462, Mass diff 0 (0.42 ppm), SMILES O=C(O)C(=COC)C1=CC=CC=C1C, Annotation [C11H12O3-3H]+, Rule of HR True" +190.05778 3239694 +204.07812 28421564 "Theoretical m/z 204.078101, Mass diff 0 (0.09 ppm), SMILES O=C(OC)C(=COC)C1=CC=CC=C1C, Annotation [C12H14O3-2H]+, Rule of HR False" +205.08597 7240550 "Theoretical m/z 205.085926, Mass diff 0 (0.22 ppm), SMILES O=C(OC)C(=COC)C1=CC=CC=C1C, Annotation [C12H14O3-H]+, Rule of HR True" +234.05487 5081226 "Theoretical m/z 234.055503, Mass diff 0 (0 ppm), Formula C15H8NO2" +247.06032 2987748 "Theoretical m/z 247.058204, Mass diff -0.003 (0 ppm), Formula C11H10F3O3" +248.06845 2100836 +256.05676 4694080 "Theoretical m/z 256.057395, Mass diff 0 (0 ppm), Formula C15H8F2NO" +266.08096 2706251 "Theoretical m/z 266.08117, Mass diff 0 (0.79 ppm), SMILES O=CC(=COC)C1=CC=CC=C1COC=2N=CC=CC=2, Annotation [C16H15NO3-3H]+, Rule of HR True" +275.05502 8534991 "Theoretical m/z 275.055248, Mass diff 0 (0.83 ppm), SMILES FC(F)(F)C2=NC(OCC1=CC=CC=C1(C=C))=CC=C2, Annotation [C15H12F3NO-4H]+, Rule of HR False" +276.06357 5683552 +292.05771 3766784 "Theoretical m/z 292.057977, Mass diff 0 (0.91 ppm), SMILES FC(F)(F)C2=NC(OCC1=CC=CC=C1(C=CO))=CC=C2, Annotation [C15H12F3NO2-3H]+, Rule of HR True" +303.05005 65795372 "Theoretical m/z 303.050152, Mass diff 0 (0.34 ppm), SMILES O=CC(=C)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO2-4H]+, Rule of HR False" +304.05344 10952092 +306.07373 1680585 "Theoretical m/z 306.073627, Mass diff 0 (0.34 ppm), SMILES O=CC(=C)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO2-H]+, Rule of HR True" +316.07794 1735931 "Theoretical m/z 316.077966, Mass diff 0 (0.08 ppm), SMILES O=CC(=COC)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)F, Annotation [C17H15F2NO3-3H]+, Rule of HR True" +320.0527 3215687 "Theoretical m/z 320.052911, Mass diff 0 (0.66 ppm), SMILES O=CC(=CO)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO3-3H]+, Rule of HR True" +335.07614 78578832 +336.07941 13873252 + +NAME: Piperonyl butoxide +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2431.9 +PRECURSORMZ: 338.20828 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H30O5 +INCHIKEY: FIPWRIJSWJWJAI-UHFFFAOYSA-N +INCHI: +SMILES: CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 37 +77.0385 8634896 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +79.05417 4426060 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" +89.05964 11234726 "Theoretical m/z 89.059703, Mass diff 0 (0.71 ppm), SMILES O(C)CCOC, Annotation [C4H10O2-H]+, Rule of HR True" +91.05417 25703498 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +93.06982 3703829 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +103.05413 8160772 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.06981 4193728 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.04906 6274033 "Theoretical m/z 107.049141, Mass diff 0 (-0.76 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +115.05411 6119153 "Theoretical m/z 115.054229, Mass diff 0 (1.03 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-5H]+, Rule of HR True" +117.06977 20361802 "Theoretical m/z 117.069879, Mass diff 0 (0.93 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-3H]+, Rule of HR True" +118.07756 34006672 +119.08542 42684624 "Theoretical m/z 119.085529, Mass diff 0 (0.92 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-H]+, Rule of HR True" +120.08876 4007436 +129.06972 5998646 "Theoretical m/z 129.069869, Mass diff 0 (1.16 ppm), SMILES C1=CC=C(C(=C1)C)CCC, Annotation [C10H14-5H]+, Rule of HR True" +131.04904 38356528 "Theoretical m/z 131.049148, Mass diff 0 (0.82 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-5H]+, Rule of HR True" +132.05238 4272917 +133.06465 4619666 "Theoretical m/z 133.064798, Mass diff 0 (1.11 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-3H]+, Rule of HR True" +135.04388 18947700 "Theoretical m/z 135.044056, Mass diff 0 (1.3 ppm), SMILES O1C=2C=CC(=CC=2(OC1))C, Annotation [C8H8O2-H]+, Rule of HR True" +135.08026 4536418 "Theoretical m/z 135.080448, Mass diff 0 (1.39 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-H]+, Rule of HR True" +136.05176 4704696 "Theoretical m/z 136.051881, Mass diff 0 (0.89 ppm), SMILES O1C=2C=CC(=CC=2(OC1))C, Annotation [C8H8O2]+, Rule of HR False" +145.0647 29094114 "Theoretical m/z 145.064788, Mass diff 0 (0.61 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-5H]+, Rule of HR True" +146.07248 32331390 "Theoretical m/z 146.072613, Mass diff 0 (0.91 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-4H]+, Rule of HR False" +147.08028 37996860 "Theoretical m/z 147.080438, Mass diff 0 (1.07 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-3H]+, Rule of HR True" +148.05167 8523160 "Theoretical m/z 148.051876, Mass diff 0 (1.39 ppm), SMILES OC=1C=CC(=CC=1(O))CCC, Annotation [C9H12O2-4H]+, Rule of HR False" +149.05957 69723600 "Theoretical m/z 149.059701, Mass diff 0 (0.88 ppm), SMILES OC=1C=CC(=CC=1(O))CCC, Annotation [C9H12O2-3H]+, Rule of HR True" +150.0629 6700390 +161.05957 43727944 "Theoretical m/z 161.059707, Mass diff 0 (0.85 ppm), SMILES OC1=CC=C(C(=C1)CO)CCC, Annotation [C10H14O2-5H]+, Rule of HR True" +162.06734 8726489 "Theoretical m/z 162.067526, Mass diff 0 (1.15 ppm), SMILES O1C=2C=CC(=CC=2(OC1))CCC, Annotation [C10H12O2-2H]+, Rule of HR False" +163.03882 10274819 "Theoretical m/z 163.038965, Mass diff 0 (0.89 ppm), SMILES OCC1=CC=2OCOC=2(C=C1C), Annotation [C9H10O3-3H]+, Rule of HR True" +164.08301 3430856 "Theoretical m/z 164.083176, Mass diff 0 (1.01 ppm), SMILES O1C=2C=CC(=CC=2(OC1))CCC, Annotation [C10H12O2]+, Rule of HR False" +165.09085 3876032 "Theoretical m/z 165.091001, Mass diff 0 (0.92 ppm), SMILES O1C=2C=CC(=CC=2(OC1))CCC, Annotation [C10H12O2+H]+, Rule of HR True" +175.07539 27978174 "Theoretical m/z 175.075362, Mass diff 0 (0.16 ppm), SMILES OCC1=CC(OC)=CC=C1CCC, Annotation [C11H16O2-5H]+, Rule of HR True" +176.08305 328996704 "Theoretical m/z 176.083182, Mass diff 0 (0.75 ppm), SMILES O1C=2C=C(C(=CC=2(OC1))CCC)C, Annotation [C11H14O2-2H]+, Rule of HR False" +177.09068 92861648 "Theoretical m/z 177.091007, Mass diff 0 (1.85 ppm), SMILES O1C=2C=C(C(=CC=2(OC1))CCC)C, Annotation [C11H14O2-H]+, Rule of HR True" +178.09392 10456736 +191.07005 7864348 "Theoretical m/z 191.070266, Mass diff 0 (1.13 ppm), SMILES OC=1C=C(C(=CC=1(O))CCC)COC, Annotation [C11H16O3-5H]+, Rule of HR True" +193.0858 17605496 "Theoretical m/z 193.085926, Mass diff 0 (0.65 ppm), SMILES OCC1=CC=2OCOC=2(C=C1CCC), Annotation [C11H14O3-H]+, Rule of HR True" + +NAME: Terbumeton +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1721 +PRECURSORMZ: 225.15813 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H19N5O +INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N +INCHI: +SMILES: CCNC1=NC(=NC(=N1)OC)NC(C)(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 49 +68.02425 3241046 "Theoretical m/z 68.024322, Mass diff 0 (1.05 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True" +69.00823 3203208 "Theoretical m/z 69.008888, Mass diff 0 (0 ppm), Formula C2HN2O" +69.06978 3909390 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9" +70.07763 1072539 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10" +71.06027 1689189 "Theoretical m/z 71.060375, Mass diff 0 (1.48 ppm), SMILES N=CNCC, Annotation [C3H8N2-H]+, Rule of HR True" +71.08543 2489219 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" +82.03989 1400733 "Theoretical m/z 82.040522, Mass diff 0 (0 ppm), Formula C3H4N3" +83.06025 5056684 "Theoretical m/z 83.060373, Mass diff 0 (1.48 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True" +84.04431 3992539 "Theoretical m/z 84.044939, Mass diff 0 (0 ppm), Formula C4H6NO" +85.07592 3659791 "Theoretical m/z 85.076023, Mass diff 0 (1.21 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-H]+, Rule of HR True" +85.10107 4592372 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" +86.03476 1565340 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O" +94.00348 864633 "Theoretical m/z 94.004137, Mass diff 0 (0 ppm), Formula C3N3O" +96.05549 3999113 "Theoretical m/z 96.05562, Mass diff 0 (1.35 ppm), SMILES N=CN=CNCC, Annotation [C4H9N3-3H]+, Rule of HR True" +97.07593 2157009 "Theoretical m/z 97.076021, Mass diff 0 (0.93 ppm), SMILES N=CNC(C)(C)C, Annotation [C5H12N2-3H]+, Rule of HR True" +97.1011 2550219 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13" +97.55536 4262068 +98.03468 2477155 "Theoretical m/z 98.03489, Mass diff 0 (2.15 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-3H]+, Rule of HR True" +100.05038 5870352 "Theoretical m/z 100.050541, Mass diff 0 (1.6 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True" +111.05381 10995317 "Theoretical m/z 111.055838, Mass diff 0.001 (0 ppm), Formula C5H7N2O" +112.05038 6452725 "Theoretical m/z 112.050535, Mass diff 0 (1.38 ppm), SMILES N=1C=NC(=NC=1)OC, Annotation [C4H5N3O+H]+, Rule of HR True" +115.08643 2005076 "Theoretical m/z 115.086589, Mass diff 0 (1.39 ppm), SMILES N(=COC)CNCC, Annotation [C5H12N2O-H]+, Rule of HR True" +125.04565 1571803 "Theoretical m/z 125.045787, Mass diff 0 (1.1 ppm), SMILES N1=CN=C(N=C1OC)N, Annotation [C4H6N4O-H]+, Rule of HR True" +126.05344 3163076 +126.06599 13275853 "Theoretical m/z 126.066186, Mass diff 0 (1.56 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-3H]+, Rule of HR True" +127.06927 1662572 +128.08162 3016184 "Theoretical m/z 128.081836, Mass diff 0 (1.69 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-H]+, Rule of HR True" +136.08676 3432391 "Theoretical m/z 136.088815, Mass diff 0.002 (0 ppm), Formula C9H12O" +138.07719 985622 "Theoretical m/z 138.077427, Mass diff 0 (1.71 ppm), SMILES N=1C=NC(=NC=1N)NCC, Annotation [C5H9N5-H]+, Rule of HR True" +139.08504 2703774 "Theoretical m/z 139.085252, Mass diff 0 (1.52 ppm), SMILES N=1C=NC(=NC=1N)NCC, Annotation [C5H9N5]+, Rule of HR False" +140.05649 5166549 "Theoretical m/z 140.05669, Mass diff 0 (1.43 ppm), SMILES N=1C(=NC(=NC=1N)N)OC, Annotation [C4H7N5O-H]+, Rule of HR True" +141.06429 13562389 +142.07219 1312876 "Theoretical m/z 142.07234, Mass diff 0 (1.06 ppm), SMILES N=1C(=NC(=NC=1N)N)OC, Annotation [C4H7N5O+H]+, Rule of HR True" +153.07689 2262792 "Theoretical m/z 153.077091, Mass diff 0 (1.31 ppm), SMILES N1=CN=C(N=C1OC)NCC, Annotation [C6H10N4O-H]+, Rule of HR True" +154.07208 45041368 "Theoretical m/z 154.07233, Mass diff 0 (1.62 ppm), SMILES N=1C(=NC(=NC=1N)NC)OC, Annotation [C5H9N5O-H]+, Rule of HR True" +155.07546 3578896 +167.09265 1983993 "Theoretical m/z 167.092731, Mass diff 0 (0.49 ppm), SMILES N=1C=NC(=NC=1OC)NC(C)C, Annotation [C7H12N4O-H]+, Rule of HR True" +168.08786 16019429 "Theoretical m/z 168.087986, Mass diff 0 (0.75 ppm), SMILES N=1C(=NC(=NC=1N)NCC)OC, Annotation [C6H11N5O-H]+, Rule of HR True" +169.09558 80798384 +170.09889 9169392 +178.10844 885857 "Theoretical m/z 178.108713, Mass diff 0 (1.53 ppm), SMILES N1=CN=C(N=C1NC)NC(C)(C)C, Annotation [C8H15N5-3H]+, Rule of HR True" +182.1035 1734943 "Theoretical m/z 182.103641, Mass diff 0 (0.78 ppm), SMILES N1=C(N=C(N=C1N)NC(C)C)OC, Annotation [C7H13N5O-H]+, Rule of HR True" +183.11128 841088 +193.1082 2034351 "Theoretical m/z 193.108936, Mass diff 0 (0 ppm), Formula C9H13N4O" +194.1035 1309275 "Theoretical m/z 194.103631, Mass diff 0 (0.68 ppm), SMILES N1=C(N=C(N=C1NC)NC(C)C)OC, Annotation [C8H15N5O-3H]+, Rule of HR True" +208.1191 2368034 "Theoretical m/z 208.119835, Mass diff 0 (0 ppm), Formula C9H14N5O" +210.13466 83269656 "Theoretical m/z 210.134937, Mass diff 0 (1.32 ppm), SMILES N1=C(N=C(N=C1NC)NC(C)(C)C)OC, Annotation [C9H17N5O-H]+, Rule of HR True" +211.13805 9524882 +225.15813 7356352 "Theoretical m/z 225.158417, Mass diff 0 (1.28 ppm), SMILES N1=C(N=C(N=C1NCC)NC(C)(C)C)OC, Annotation [C10H19N5O]+, Rule of HR False" + +NAME: Rotenone +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 3213.7 +PRECURSORMZ: 394.1413 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C23H22O6 +INCHIKEY: JUVIOZPCNVVQFO-HBGVWJBISA-N +INCHI: +SMILES: CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 75 +77.03855 333858 "Theoretical m/z 77.038578, Mass diff 0 (0.36 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +80.06201 174363 "Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8" +81.06986 689261 "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +91.0542 248058 "Theoretical m/z 91.054226, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" +93.06988 428032 "Theoretical m/z 93.069876, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True" +94.0777 521220 "Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10" +95.08548 2166568 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +97.10114 635685 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13" +98.10448 225622 +102.04626 138233 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +103.05417 446411 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +104.06198 159439 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" +105.06984 240809 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +106.07767 250151 "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10" +107.08549 394453 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" +109.10116 430757 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13" +110.10895 398608 +112.12008 208757 +113.13238 356689 "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17" +115.05415 232492 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +121.1011 760739 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" +123.11671 484163 "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15" +126.13575 211181 +129.06972 135363 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +131.08545 516042 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" +133.10109 244375 "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13" +134.03607 163965 "Theoretical m/z 134.036231, Mass diff 0 (1.2 ppm), SMILES OC1=CC=CC=2OCCC1=2, Annotation [C8H8O2-2H]+, Rule of HR False" +135.11671 153371 "Theoretical m/z 135.116821, Mass diff 0 (-0.82 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True" +136.12456 468881 +137.1324 185111 "Theoretical m/z 137.133026, Mass diff 0 (0 ppm), Formula C10H17" +138.1402 500997 +147.06545 575314 "Theoretical m/z 147.065734, Mass diff 0 (0 ppm), Formula C6H11O4" +147.11674 486678 "Theoretical m/z 147.116819, Mass diff 0 (0.54 ppm), SMILES C=C(C)CCC=1C=CC=CC=1, Annotation [C11H14+H]+, Rule of HR True" +149.05959 557450 "Theoretical m/z 149.059706, Mass diff 0 (0.78 ppm), SMILES O=CC=1C=CC=2OCCC=2(C=1), Annotation [C9H8O2+H]+, Rule of HR True" +149.13243 1054182 "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17" +151.14806 319378 "Theoretical m/z 151.148676, Mass diff 0 (0 ppm), Formula C11H19" +161.05957 402959 "Theoretical m/z 161.059711, Mass diff 0 (0.88 ppm), SMILES OC1=CC=CC=2OC(C=C)CC1=2, Annotation [C10H10O2-H]+, Rule of HR True" +161.1324 333876 "Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17" +163.14803 135078 "Theoretical m/z 163.148676, Mass diff 0 (0 ppm), Formula C12H19" +169.10126 135197 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13" +173.13254 136599 "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17" +175.03886 133182 "Theoretical m/z 175.038975, Mass diff 0 (0.66 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-7H]+, Rule of HR True" +175.14809 319855 "Theoretical m/z 175.148676, Mass diff 0 (0 ppm), Formula C13H19" +176.04684 141719 "Theoretical m/z 176.046801, Mass diff 0 (0.22 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-6H]+, Rule of HR False" +177.05456 2532605 "Theoretical m/z 177.054626, Mass diff 0 (0.37 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-5H]+, Rule of HR True" +179.17934 261839 "Theoretical m/z 179.179976, Mass diff 0 (0 ppm), Formula C13H23" +181.19492 267817 +184.08824 134300 +191.07013 7441212 "Theoretical m/z 191.070276, Mass diff 0 (0.76 ppm), SMILES O(C=1C=C2OCCCC2(=CC=1(OC)))C, Annotation [C11H14O3-3H]+, Rule of HR True" +191.17928 492541 "Theoretical m/z 191.179976, Mass diff 0 (0 ppm), Formula C14H23" +192.07793 12469603 +193.08139 1272201 +207.21068 141538 +208.03099 189864 +209.01137 347181 "Theoretical m/z 209.008613, Mass diff -0.003 (0 ppm), Formula C9H5O6" +209.22642 201961 +210.23418 133566 +217.1951 134636 +225.04286 219970 "Theoretical m/z 225.039913, Mass diff -0.003 (0 ppm), Formula C10H9O6" +233.22633 181135 +235.24205 258281 +249.25755 153322 +259.24197 188776 +266.9989 167096 +267.99851 144434 +334.35998 139131 +341.01746 175825 +355.06952 158517 +371.36783 165968 +373.38281 207009 +394.1413 2272460 "Theoretical m/z 394.141084, Mass diff 0 (0.55 ppm), SMILES O=C3C=5C=CC=1OC(C(=C)C)CC=1C=5(OC4COC2=CC(OC)=C(OC)C=C2C34), Annotation [C23H22O6]+, Rule of HR False" +395.1441 542636 +400.98468 216548 +454.45151 134526 +474.51309 205759 + +NAME: Enilconazole +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2158.3 +PRECURSORMZ: 296.04837 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H14Cl2N2O +INCHIKEY: PZBPKYOVPCNPJY-UHFFFAOYSA-N +INCHI: +SMILES: C=CCOC(CN1C=CN=C1)C2=C(C=C(C=C2)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 57 +73.02836 73657 +75.0229 161867 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +81.06986 395055 "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +89.03851 143930 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05418 138031 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +99.0229 150607 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +99.04401 151683 +101.05967 70822 +102.04635 330642 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +107.04907 84083 "Theoretical m/z 107.049141, Mass diff 0 (-0.66 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +108.98389 120657 "Theoretical m/z 108.983957, Mass diff 0 (0.61 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True" +109.06478 121521 "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O" +110.99952 115449 "Theoretical m/z 110.999607, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True" +114.0675 83323 +115.05416 243185 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.06194 88022 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" +121.06469 142820 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +122.99949 107011 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" +125.01503 108832 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" +125.05963 121195 +129.04456 97108 "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2" +129.06973 125514 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +135.08028 80772 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O" +136.00735 190434 +137.00261 187307 "Theoretical m/z 137.00274, Mass diff 0 (0 ppm), Formula C10HO" +137.01515 435766 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" +138.9996 254822 +139.01216 205093 +140.04935 90315 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" +149.02325 151483 +158.97618 1442028 "Theoretical m/z 158.976276, Mass diff 0 (0.6 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True" +159.9796 102208 +160.97324 879113 +161.97655 118529 +162.97024 178419 +168.06816 142765 "Theoretical m/z 168.068748, Mass diff 0 (0 ppm), Formula C11H8N2" +171.98398 752238 +172.95552 6895678 "Theoretical m/z 172.955545, Mass diff 0 (0.14 ppm), SMILES OCC=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O-3H]+, Rule of HR True" +173.95883 996626 +173.98106 456146 +174.95252 4388656 +175.95584 550967 +176.02592 214400 "Theoretical m/z 176.026702, Mass diff 0 (0 ppm), Formula C10H7ClN" +176.94954 729650 +189.00444 83937 +203.0369 512942 "Theoretical m/z 203.037057, Mass diff 0 (0.77 ppm), SMILES N=1C=CN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C11H11ClN2-3H]+, Rule of HR True" +205.0527 458732 "Theoretical m/z 205.052707, Mass diff 0 (0.04 ppm), SMILES N=1C=CN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C11H11ClN2-H]+, Rule of HR True" +207.04964 87725 +215.00235 3063703 "Theoretical m/z 215.002491, Mass diff 0 (0.65 ppm), SMILES O(CC=C)CC=1C=CC(=CC=1Cl)Cl, Annotation [C10H10Cl2O-H]+, Rule of HR True" +216.0058 271659 +216.9995 2029979 +218.00275 209716 +218.99651 393925 +225.09052 149396 +240.02145 234586 "Theoretical m/z 240.021561, Mass diff 0 (0.46 ppm), SMILES N=1C=CN(C=1)CCC=2C=CC(=CC=2Cl)Cl, Annotation [C11H10Cl2N2]+, Rule of HR False" +242.01862 119773 "Theoretical m/z 242.013944, Mass diff -0.005 (0 ppm), Formula C11H10Cl2NO" +261.07886 181976 "Theoretical m/z 261.078907, Mass diff 0 (0.18 ppm), SMILES N=1C=CN(C=1)CC(OCC=C)C=2C=CC=CC=2Cl, Annotation [C14H15ClN2O-H]+, Rule of HR True" + + +NAME: Acibenzolar-S-methyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1900.6 +PRECURSORMZ: 189.06958 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C8H6N2OS2 +INCHIKEY: UELITFHSCLAHKR-UHFFFAOYSA-N +INCHI: +SMILES: CSC(=O)C1=C2C(=CC=C1)N=NS2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 35 +68.97928 1441748 "Theoretical m/z 68.979896, Mass diff 0 (0 ppm), Formula C3HS" +75.0229 643516 "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" +77.03851 468733 "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +80.97931 3020607 "Theoretical m/z 80.979896, Mass diff 0 (0 ppm), Formula C4HS" +81.98711 777270 +92.97931 665013 "Theoretical m/z 92.979896, Mass diff 0 (0 ppm), Formula C5HS" +94.99492 3446460 "Theoretical m/z 94.995546, Mass diff 0 (0 ppm), Formula C5H3S" +104.97932 519192 "Theoretical m/z 104.979346, Mass diff 0 (0.25 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-5H]+, Rule of HR True" +105.98711 770082 +106.9949 11428787 "Theoretical m/z 106.994996, Mass diff 0 (0.9 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-3H]+, Rule of HR True" +108.00269 4021920 +108.99075 855865 +109.10111 489586 +110.01839 451700 +121.01053 1777947 "Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S" +134.98975 13126589 "Theoretical m/z 134.989908, Mass diff 0 (1.17 ppm), SMILES O=C(C1=CC=CC=C1)S, Annotation [C7H6OS-3H]+, Rule of HR True" +135.9976 7709681 +136.98555 1188804 +137.99333 451583 +138.9669 7238242 "Theoretical m/z 138.967617, Mass diff 0 (0 ppm), Formula C6H3S2" +139.97026 432759 +140.96266 636458 +147.08026 869596 +149.00546 1296694 "Theoretical m/z 149.005563, Mass diff 0 (0.69 ppm), SMILES O=C(C1=CC=CC=C1)SC, Annotation [C8H8OS-3H]+, Rule of HR True" +152.98254 11104459 "Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2" +153.99037 2129880 +154.97833 1067059 +166.96188 7186869 "Theoretical m/z 166.961984, Mass diff 0 (0.62 ppm), SMILES O=C(C=1C=CC=CC=1S)S, Annotation [C7H6OS2-3H]+, Rule of HR True" +167.96518 649601 +168.95763 673209 +180.97748 35170308 "Theoretical m/z 180.97764, Mass diff 0 (0.88 ppm), SMILES O=C(C=1C=CC=CC=1S)SC, Annotation [C8H8OS2-3H]+, Rule of HR True" +181.98511 18940586 +182.97327 4613394 +183.98112 1579728 +189.06958 567394 + +NAME: Bupirimate +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2206.2 +PRECURSORMZ: 316.15631 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H24N4O3S +INCHIKEY: DSKJPMWIHSOYEA-UHFFFAOYSA-N +INCHI: +SMILES: CCCCC1=C(N=C(N=C1OS(=O)(=O)N(C)C)NCC)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 60 +68.02428 391335 "Theoretical m/z 68.024322, Mass diff 0 (0.61 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True" +69.06982 665611 "Theoretical m/z 69.069879, Mass diff 0 (0.85 ppm), SMILES CCCCC, Annotation [C5H12-3H]+, Rule of HR True" +71.08547 698228 "Theoretical m/z 71.085529, Mass diff 0 (0.83 ppm), SMILES CCCCC, Annotation [C5H12-H]+, Rule of HR True" +80.04942 477725 "Theoretical m/z 80.049476, Mass diff 0 (0.7 ppm), SMILES NC(=CCC)C, Annotation [C5H11N-5H]+, Rule of HR True" +81.04468 1185533 "Theoretical m/z 81.044723, Mass diff 0 (0.53 ppm), SMILES N(=CNC)CC, Annotation [C4H10N2-5H]+, Rule of HR True" +82.06505 804018 "Theoretical m/z 82.065125, Mass diff 0 (-0.91 ppm), SMILES C[N+]1=CC=CC1, Annotation [C5H8N]+, Rule of HR True" +92.062 596825 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" +93.06986 568595 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +96.04433 5990234 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO" +108.01128 4199418 "Theoretical m/z 108.011379, Mass diff 0 (0.92 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True" +109.076 5564672 "Theoretical m/z 109.076021, Mass diff 0 (0.19 ppm), SMILES N(=CNCC)C(=C)C, Annotation [C6H12N2-3H]+, Rule of HR True" +110.07116 1559772 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3" +120.05544 566286 "Theoretical m/z 120.057515, Mass diff 0.002 (0 ppm), Formula C8H8O" +121.07592 609928 "Theoretical m/z 121.076026, Mass diff 0 (0.88 ppm), SMILES N(=CNCC)C(=CC)C, Annotation [C7H14N2-5H]+, Rule of HR True" +122.07112 1603551 "Theoretical m/z 122.071273, Mass diff 0 (1.25 ppm), SMILES N(=C)C(=NCC)NCC, Annotation [C6H13N3-5H]+, Rule of HR True" +123.09154 2136675 "Theoretical m/z 123.091676, Mass diff 0 (1.11 ppm), SMILES N(=CNCC)C(=CC)C, Annotation [C7H14N2-3H]+, Rule of HR True" +125.06948 843331 "Theoretical m/z 125.071488, Mass diff 0.001 (0 ppm), Formula C6H9N2O" +136.08684 673610 "Theoretical m/z 136.086918, Mass diff 0 (0.57 ppm), SMILES N1=CC=C(N=C1NCC)C, Annotation [C7H11N3-H]+, Rule of HR True" +137.08202 728046 +138.10248 7999061 "Theoretical m/z 138.102568, Mass diff 0 (0.63 ppm), SMILES N1=CC=C(N=C1NCC)C, Annotation [C7H11N3+H]+, Rule of HR True" +139.07387 1734446 "Theoretical m/z 139.074017, Mass diff 0 (1.06 ppm), SMILES OC=NC(=NCC)NCC, Annotation [C6H13N3O-4H]+, Rule of HR False" +139.10579 730236 +140.10689 1115850 "Theoretical m/z 140.106983, Mass diff 0 (0.66 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True" +141.0228 450097 "Theoretical m/z 141.023492, Mass diff 0 (0 ppm), Formula C4H5N4S" +142.04329 723655 "Theoretical m/z 142.043893, Mass diff 0 (0 ppm), Formula C5H8N3S" +148.08672 703084 "Theoretical m/z 148.086923, Mass diff 0 (1.37 ppm), SMILES N1=CC(=C(N=C1NCC)C)C, Annotation [C8H13N3-3H]+, Rule of HR True" +149.07094 476097 "Theoretical m/z 149.071488, Mass diff 0 (0 ppm), Formula C8H9N2O" +150.10251 8626553 "Theoretical m/z 150.102573, Mass diff 0 (0.42 ppm), SMILES N1=CC(=C(N=C1NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True" +151.07399 729890 +151.1058 1906761 +152.08171 1150026 "Theoretical m/z 152.081836, Mass diff 0 (0.83 ppm), SMILES OC1=NC(=NC(=C1)C)NCC, Annotation [C7H11N3O-H]+, Rule of HR True" +153.02283 407374 "Theoretical m/z 153.023492, Mass diff 0 (0 ppm), Formula C5H5N4S" +164.08185 5859460 "Theoretical m/z 164.081842, Mass diff 0 (0.05 ppm), SMILES OC1=NC(=NC(=C1C)C)NCC, Annotation [C8H13N3O-3H]+, Rule of HR True" +165.10226 5415672 "Theoretical m/z 165.102237, Mass diff 0 (0.14 ppm), SMILES OC1=NC=NC(=C1CCCC)C, Annotation [C9H14N2O-H]+, Rule of HR True" +166.09743 16583645 "Theoretical m/z 166.097492, Mass diff 0 (0.37 ppm), SMILES OC1=NC(=NC(=C1C)C)NCC, Annotation [C8H13N3O-H]+, Rule of HR True" +167.10075 2375227 +178.09741 1842205 "Theoretical m/z 178.097482, Mass diff 0 (0.4 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)N, Annotation [C9H15N3O-3H]+, Rule of HR True" +180.11302 1389729 "Theoretical m/z 180.113132, Mass diff 0 (0.62 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)N, Annotation [C9H15N3O-H]+, Rule of HR True" +184.06511 444855 +192.11308 1191332 "Theoretical m/z 192.113138, Mass diff 0 (0.3 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)NC, Annotation [C10H17N3O-3H]+, Rule of HR True" +192.14941 4699605 "Theoretical m/z 192.149524, Mass diff 0 (0.6 ppm), SMILES N1=CC(=C(N=C1NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True" +193.14471 28397720 "Theoretical m/z 193.145322, Mass diff 0 (0 ppm), Formula C10H17N4" +194.148 4174560 +203.04837 1124663 "Theoretical m/z 203.048486, Mass diff 0 (0.57 ppm), SMILES O=S(=O)(OC(=N)C(=CC)C)N(C)C, Annotation [C7H14N2O3S-3H]+, Rule of HR True" +206.12869 619707 "Theoretical m/z 206.129337, Mass diff 0 (0 ppm), Formula C11H16N3O" +208.14435 38982920 "Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)NCC, Annotation [C11H19N3O-H]+, Rule of HR True" +209.14763 5889499 +210.15059 421282 +212.0963 996508 +213.10425 687338 "Theoretical m/z 213.102788, Mass diff -0.002 (0 ppm), Formula C13H13N2O" +224.09631 707638 +228.04352 1122132 "Theoretical m/z 228.043741, Mass diff 0 (0.97 ppm), SMILES O=S(=O)(OC1=NC=NC(=C1C)C)N(C)C, Annotation [C8H13N3O3S-3H]+, Rule of HR True" +230.05931 4356083 "Theoretical m/z 230.059391, Mass diff 0 (0.35 ppm), SMILES O=S(=O)(OC1=NC=NC(=C1C)C)N(C)C, Annotation [C8H13N3O3S-H]+, Rule of HR True" +273.10129 27072556 "Theoretical m/z 273.101581, Mass diff 0 (1.07 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)N)NC, Annotation [C10H18N4O3S-H]+, Rule of HR True" +274.10495 2763493 +275.09714 1297058 +301.13257 1464476 "Theoretical m/z 301.132892, Mass diff 0 (1.07 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)NCC)NC, Annotation [C12H22N4O3S-H]+, Rule of HR True" +316.15631 8799023 "Theoretical m/z 316.156373, Mass diff 0 (0.2 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)NCC)N(C)C, Annotation [C13H24N4O3S]+, Rule of HR False" +317.15994 1180201 +318.15164 455789 + +NAME: Buprofezin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2197.8 +PRECURSORMZ: 305.15527 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H23N3OS +INCHIKEY: PRLVTUNWOQKEAI-UHFFFAOYSA-N +INCHI: +SMILES: CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 82 +69.00826 1355196 "Theoretical m/z 69.008888, Mass diff 0 (0 ppm), Formula C2HN2O" +69.06979 1294869 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9" +70.07765 655866 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10" +71.99017 650607 "Theoretical m/z 71.990243, Mass diff 0 (1.02 ppm), SMILES N=CSC, Annotation [C2H5NS-3H]+, Rule of HR True" +72.08067 485708 "Theoretical m/z 72.080772, Mass diff 0 (-1.42 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True" +75.01368 3842790 +77.03848 10972081 "Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +78.04633 1617477 "Theoretical m/z 78.046403, Mass diff 0 (0.93 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" +79.05415 1252347 "Theoretical m/z 79.054228, Mass diff 0 (0.98 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" +83.06027 19009264 "Theoretical m/z 83.060373, Mass diff 0 (1.24 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True" +84.04433 7308419 "Theoretical m/z 84.044389, Mass diff 0 (0.7 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-3H]+, Rule of HR True" +85.07594 857691 "Theoretical m/z 85.076023, Mass diff 0 (0.97 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-H]+, Rule of HR True" +85.10109 863083 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" +85.96941 2057480 "Theoretical m/z 85.969512, Mass diff 0 (1.19 ppm), SMILES O=CNCS, Annotation [C2H5NOS-5H]+, Rule of HR True" +87.00107 815754 "Theoretical m/z 87.001694, Mass diff 0 (0 ppm), Formula C2H3N2S" +89.02927 647408 +91.05416 4251626 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.062 717069 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" +93.05724 1367939 "Theoretical m/z 93.057297, Mass diff 0 (0.62 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False" +94.06505 868213 "Theoretical m/z 94.065123, Mass diff 0 (0.77 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N+H]+, Rule of HR True" +95.08544 439542 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +97.07595 1327317 "Theoretical m/z 97.076021, Mass diff 0 (0.73 ppm), SMILES N(=CN)C(C)(C)C, Annotation [C5H12N2-3H]+, Rule of HR True" +98.0838 658472 +98.09634 1650335 "Theoretical m/z 98.096428, Mass diff 0 (-0.9 ppm), SMILES C[N+]1=CCCCC1, Annotation [C6H12N]+, Rule of HR True" +100.02142 13444122 "Theoretical m/z 100.021547, Mass diff 0 (1.27 ppm), SMILES N(=CS)C(C)C, Annotation [C4H9NS-3H]+, Rule of HR True" +101.02482 798038 +101.98814 2186888 +102.01726 680412 +102.99598 1982333 "Theoretical m/z 102.996609, Mass diff 0 (0 ppm), Formula C2H3N2OS" +104.04937 21201032 "Theoretical m/z 104.049478, Mass diff 0 (1.04 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-3H]+, Rule of HR True" +105.0572 38263748 "Theoretical m/z 105.057303, Mass diff 0 (0.98 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-2H]+, Rule of HR False" +106.06498 27043344 "Theoretical m/z 106.065128, Mass diff 0 (1.4 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-H]+, Rule of HR True" +107.07278 4008059 "Theoretical m/z 107.072953, Mass diff 0 (1.62 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N]+, Rule of HR False" +109.01055 645728 "Theoretical m/z 109.011196, Mass diff 0 (0 ppm), Formula C6H5S" +111.05518 618006 "Theoretical m/z 111.055289, Mass diff 0 (0.98 ppm), SMILES O=C(NC)NC(C)C, Annotation [C5H12N2O-5H]+, Rule of HR True" +114.03712 547805 "Theoretical m/z 114.037195, Mass diff 0 (0.65 ppm), SMILES N(=CS)C(C)(C)C, Annotation [C5H11NS-3H]+, Rule of HR True" +115.03233 12451006 "Theoretical m/z 115.032441, Mass diff 0 (0.97 ppm), SMILES N=C(NC(C)C)S, Annotation [C4H10N2S-3H]+, Rule of HR True" +116.0527 6254160 "Theoretical m/z 116.052845, Mass diff 0 (1.25 ppm), SMILES N(=CS)C(C)(C)C, Annotation [C5H11NS-H]+, Rule of HR True" +117.06972 882516 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +118.05237 1127110 "Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2" +119.03644 13264936 +120.03978 1249149 +125.1072 3025172 "Theoretical m/z 125.107324, Mass diff 0 (0.99 ppm), SMILES N(=CNCC)C(C)(C)C, Annotation [C7H16N2-3H]+, Rule of HR True" +129.06966 952640 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +130.07754 468043 +131.07619 8989051 +132.08072 2154241 +133.08839 1222442 "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N" +136.02141 1549116 "Theoretical m/z 136.021539, Mass diff 0 (0.95 ppm), SMILES C1=CC=C(C=C1)NCS, Annotation [C7H9NS-3H]+, Rule of HR True" +138.037 425733 "Theoretical m/z 138.037189, Mass diff 0 (1.37 ppm), SMILES C1=CC=C(C=C1)NCS, Annotation [C7H9NS-H]+, Rule of HR True" +139.12282 2748517 "Theoretical m/z 139.122979, Mass diff 0 (1.15 ppm), SMILES N(=CNC(C)C)C(C)(C)C, Annotation [C8H18N2-3H]+, Rule of HR True" +140.1306 4615958 +157.07927 6574844 "Theoretical m/z 157.0794, Mass diff 0 (0.83 ppm), SMILES N(=C(NCC)S)C(C)(C)C, Annotation [C7H16N2S-3H]+, Rule of HR True" +158.05064 1341797 +160.05037 1083310 "Theoretical m/z 160.051087, Mass diff 0 (0 ppm), Formula C8H6N3O" +161.09587 450188 "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O" +171.09488 17857656 "Theoretical m/z 171.095041, Mass diff 0 (0.94 ppm), SMILES N(=C(NC(C)C)S)C(C)(C)C, Annotation [C8H18N2S-3H]+, Rule of HR True" +172.10262 19588170 "Theoretical m/z 172.102866, Mass diff 0 (1.43 ppm), SMILES N(=C(NC(C)C)S)C(C)(C)C, Annotation [C8H18N2S-2H]+, Rule of HR False" +173.10608 2442936 +174.06598 559025 "Theoretical m/z 174.066737, Mass diff 0 (0 ppm), Formula C9H8N3O" +174.09853 1518946 +175.08643 39715440 "Theoretical m/z 175.086587, Mass diff 0 (0.9 ppm), SMILES O=C(NC1=CC=CC=C1)NC(C)C, Annotation [C10H14N2O-3H]+, Rule of HR True" +176.08974 4391454 +185.11054 3581876 "Theoretical m/z 185.110696, Mass diff 0 (0.84 ppm), SMILES N(=C(NC(C)C)SC)C(C)(C)C, Annotation [C9H20N2S-3H]+, Rule of HR True" +189.10205 600066 "Theoretical m/z 189.102243, Mass diff 0 (1.02 ppm), SMILES O=C(NC(C)C)N(C1=CC=CC=C1)C, Annotation [C11H16N2O-3H]+, Rule of HR True" +190.10986 6276612 "Theoretical m/z 190.110068, Mass diff 0 (1.09 ppm), SMILES O=C(NC(C)C)N(C1=CC=CC=C1)C, Annotation [C11H16N2O-2H]+, Rule of HR False" +191.11319 695721 +192.03493 2503641 +193.04285 3629699 "Theoretical m/z 193.043003, Mass diff 0 (0.79 ppm), SMILES O=CN(C1=CC=CC=C1)CSC=N, Annotation [C9H10N2OS-H]+, Rule of HR True" +193.10103 797642 "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13" +194.04613 411611 +216.11304 1343350 "Theoretical m/z 216.113138, Mass diff 0 (0.45 ppm), SMILES O=C(N(C=N)C(C)C)N(C1=CC=CC=C1)C, Annotation [C12H17N3O-3H]+, Rule of HR True" +218.12866 690327 "Theoretical m/z 218.128788, Mass diff 0 (0.59 ppm), SMILES O=C(N(C=N)C(C)C)N(C1=CC=CC=C1)C, Annotation [C12H17N3O-H]+, Rule of HR True" +230.12862 1520914 +248.09746 5890144 +249.10548 10520900 "Theoretical m/z 249.10561, Mass diff 0 (0.52 ppm), SMILES O=CN(C1=CC=CC=C1)CSC=NC(C)(C)C, Annotation [C13H18N2OS-H]+, Rule of HR True" +250.10876 1654261 +251.10147 500988 +263.10828 914593 +277.16052 1711819 +290.13165 473473 "Theoretical m/z 290.13216, Mass diff 0.001 (1.76 ppm), SMILES O=C2N(C1=CC=CC=C1)CSC(=NC(C)(C)C)N2CC, Annotation [C15H21N3OS-H]+, Rule of HR True" +305.15527 1771183 "Theoretical m/z 305.15564, Mass diff 0 (1.21 ppm), SMILES O=C2N(C1=CC=CC=C1)CSC(=NC(C)(C)C)N2C(C)C, Annotation [C16H23N3OS]+, Rule of HR False" + +NAME: Carboxin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2221 +PRECURSORMZ: 235.06619 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H13NO2S +INCHIKEY: GYSSRZJIHXQEHQ-UHFFFAOYSA-N +INCHI: +SMILES: CC1=C(SCCO1)C(=O)NC2=CC=CC=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 20 +77.03858 2239056 "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +86.98994 21825602 "Theoretical m/z 86.989915, Mass diff 0 (0.28 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True" +87.99775 1982824 +88.98571 1033768 +91.05427 1041453 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.04949 1756900 "Theoretical m/z 92.049472, Mass diff 0 (0.19 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True" +93.05735 2717821 "Theoretical m/z 93.057297, Mass diff 0 (0.56 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False" +115.05425 1569090 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +132.04439 4252006 "Theoretical m/z 132.044397, Mass diff 0 (0.05 ppm), SMILES O=C(NC1=CC=CC=C1)C, Annotation [C8H9NO-3H]+, Rule of HR True" +142.00845 1473116 +143.01614 93770976 "Theoretical m/z 143.016132, Mass diff 0 (0.06 ppm), SMILES O=CC1=C(OCCS1)C, Annotation [C6H8O2S-H]+, Rule of HR True" +144.01938 6343194 +145.01186 4541606 +175.06284 991771 "Theoretical m/z 175.062781, Mass diff 0 (0.34 ppm), SMILES O=C(C=C(O)C)NC1=CC=CC=C1, Annotation [C10H11NO2-2H]+, Rule of HR False" +190.00829 1004105 +218.03969 13584838 +219.04314 1551567 +235.06619 40728060 "Theoretical m/z 235.066148, Mass diff 0 (0.18 ppm), SMILES O=C(NC1=CC=CC=C1)C2=C(OCCS2)C, Annotation [C12H13NO2S]+, Rule of HR False" +236.06963 5109536 +237.0619 2110238 + +NAME: Ethofumesate +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1954.4 +PRECURSORMZ: 286.08679 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H18O5S +INCHIKEY: IRCMYGHHKLLGHV-UHFFFAOYSA-N +INCHI: +SMILES: CCOC1C(C2=C(O1)C=CC(=C2)OS(=O)(=O)C)(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 51 +71.08549 865761 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" +77.03853 5498833 "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +78.04637 1365246 "Theoretical m/z 78.046403, Mass diff 0 (0.42 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" +78.98478 842250 "Theoretical m/z 78.984829, Mass diff 0 (0.62 ppm), SMILES O=S(=O)C, Annotation [CH4O2S-H]+, Rule of HR True" +79.05419 8883836 "Theoretical m/z 79.054228, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" +80.05753 715402 +81.06986 2676462 "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +85.10114 903865 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" +89.03854 916264 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.0542 9292769 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.05755 869818 +93.06988 864479 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +94.04129 1084918 "Theoretical m/z 94.041313, Mass diff 0 (-0.25 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.08549 1106636 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +103.05418 4161526 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +104.06198 700341 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" +105.06984 18797736 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +106.07318 1884048 +107.04907 2753994 "Theoretical m/z 107.049141, Mass diff 0 (-0.66 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +109.06477 3306380 "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O" +115.05416 9099168 "Theoretical m/z 115.054229, Mass diff 0 (0.6 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-5H]+, Rule of HR True" +116.05748 1180992 +117.06976 839588 "Theoretical m/z 117.069879, Mass diff 0 (1.02 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True" +119.04909 2023699 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O" +121.0647 1611190 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +122.07252 2102409 "Theoretical m/z 122.073165, Mass diff 0 (0 ppm), Formula C8H10O" +123.04393 3274576 "Theoretical m/z 123.044604, Mass diff 0 (0 ppm), Formula C7H7O2" +131.04909 642230 "Theoretical m/z 131.049148, Mass diff 0 (0.44 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-5H]+, Rule of HR True" +133.0647 24673474 "Theoretical m/z 133.064798, Mass diff 0 (0.73 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-3H]+, Rule of HR True" +134.07248 4586672 "Theoretical m/z 134.072623, Mass diff 0 (1.06 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-2H]+, Rule of HR False" +135.08031 2949821 "Theoretical m/z 135.080448, Mass diff 0 (1.02 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True" +136.05182 666832 "Theoretical m/z 136.052429, Mass diff 0 (0 ppm), Formula C8H8O2" +137.05962 36075832 "Theoretical m/z 137.060255, Mass diff 0 (0 ppm), Formula C8H9O2" +138.06293 3112914 +143.04909 3782752 "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O" +147.04392 2326643 "Theoretical m/z 147.044051, Mass diff 0 (0.89 ppm), SMILES O(C1=CC=CC=C1)COCC, Annotation [C9H12O2-5H]+, Rule of HR True" +149.05966 1580306 "Theoretical m/z 149.059701, Mass diff 0 (0.28 ppm), SMILES O(C1=CC=CC=C1)COCC, Annotation [C9H12O2-3H]+, Rule of HR True" +150.06746 1115881 "Theoretical m/z 150.067526, Mass diff 0 (0.44 ppm), SMILES O(C1=CC=CC=C1)COCC, Annotation [C9H12O2-2H]+, Rule of HR False" +161.0596 63782424 "Theoretical m/z 161.059701, Mass diff 0 (0.63 ppm), SMILES OC=1C=CC=2OCC(C=2(C=1))(C)C, Annotation [C10H12O2-3H]+, Rule of HR True" +162.06293 8898819 +163.07518 10025008 "Theoretical m/z 163.075351, Mass diff 0 (1.05 ppm), SMILES OC=1C=CC=2OCC(C=2(C=1))(C)C, Annotation [C10H12O2-H]+, Rule of HR True" +164.07861 1258435 +179.07016 24611972 "Theoretical m/z 179.07027, Mass diff 0 (0.62 ppm), SMILES OC=1C=CC=2OC(O)C(C=2(C=1))(C)C, Annotation [C10H12O3-H]+, Rule of HR True" +180.07346 2499862 +201.02148 1562419 "Theoretical m/z 201.02161, Mass diff 0 (0.65 ppm), SMILES O=S(=O)(OC1=CC=C(OC)C=C1)C, Annotation [C8H10O4S-H]+, Rule of HR True" +207.1015 58338612 "Theoretical m/z 207.101566, Mass diff 0 (0.32 ppm), SMILES OC=1C=CC=2OC(OCC)C(C=2(C=1))(C)C, Annotation [C12H16O3-H]+, Rule of HR True" +208.1048 7812916 +241.05273 3867648 "Theoretical m/z 241.052906, Mass diff 0 (0.73 ppm), SMILES O=S(=O)(OC=1C=CC=2OCC(C=2(C=1))(C)C)C, Annotation [C11H14O4S-H]+, Rule of HR True" +286.08679 18776166 "Theoretical m/z 286.086945, Mass diff 0 (0.54 ppm), SMILES O=S(=O)(OC=1C=CC=2OC(OCC)C(C=2(C=1))(C)C)C, Annotation [C13H18O5S]+, Rule of HR False" +287.09027 2537814 +288.0824 1036230 + +NAME: Fenamidone +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2516.1 +PRECURSORMZ: 311.10815 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H17N3OS +INCHIKEY: LMVPQMGRYSRMIW-KRWDZBQOSA-N +INCHI: +SMILES: CC1(C(=O)N(C(=N1)SC)NC2=CC=CC=C2)C3=CC=CC=C3 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 48 +69.06982 2282108 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9" +71.08547 6487670 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" +77.03851 17415344 "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +78.04636 4880671 "Theoretical m/z 78.046403, Mass diff 0 (0.55 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" +79.05417 1316675 "Theoretical m/z 79.054228, Mass diff 0 (0.73 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" +85.10111 8420531 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" +91.04161 18427032 "Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False" +92.04941 7277821 "Theoretical m/z 92.049472, Mass diff 0 (0.68 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True" +93.05727 3978164 "Theoretical m/z 93.057297, Mass diff 0 (0.3 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False" +99.11674 2328901 "Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15" +102.04636 1350028 "Theoretical m/z 102.046398, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-4H]+, Rule of HR False" +103.05415 17174370 "Theoretical m/z 103.054223, Mass diff 0 (0.71 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True" +104.06195 9726849 "Theoretical m/z 104.062048, Mass diff 0 (0.95 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-2H]+, Rule of HR False" +105.06982 8156076 "Theoretical m/z 105.069873, Mass diff 0 (0.51 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True" +106.06507 1589715 "Theoretical m/z 106.065128, Mass diff 0 (0.55 ppm), SMILES NCC1=CC=CC=C1, Annotation [C7H9N-H]+, Rule of HR True" +113.13237 1360232 "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17" +118.06498 7179476 "Theoretical m/z 118.065126, Mass diff 0 (1.23 ppm), SMILES NC(C1=CC=CC=C1)C, Annotation [C8H11N-3H]+, Rule of HR True" +119.06025 1747935 "Theoretical m/z 119.060373, Mass diff 0 (1.03 ppm), SMILES C1=CC=C(C=C1)NNC, Annotation [C7H10N2-3H]+, Rule of HR True" +121.01054 6952288 "Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S" +129.04457 2381139 "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2" +130.06502 2036222 "Theoretical m/z 130.065118, Mass diff 0 (0.75 ppm), SMILES N(=C)C(C1=CC=CC=C1)C, Annotation [C9H11N-3H]+, Rule of HR True" +131.06024 1694144 "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2" +132.05687 5223785 +133.06467 1497173 "Theoretical m/z 133.064792, Mass diff 0 (0.92 ppm), SMILES O=CC(C1=CC=CC=C1)C, Annotation [C9H10O-H]+, Rule of HR True" +146.05989 1635793 "Theoretical m/z 146.060037, Mass diff 0 (1.01 ppm), SMILES O=C(N)C(C1=CC=CC=C1)C, Annotation [C9H11NO-3H]+, Rule of HR True" +162.03708 6358848 "Theoretical m/z 162.037195, Mass diff 0 (0.71 ppm), SMILES N(=CS)C(C1=CC=CC=C1)C, Annotation [C9H11NS-3H]+, Rule of HR True" +163.03226 2270290 "Theoretical m/z 163.032994, Mass diff 0 (0 ppm), Formula C8H7N2S" +180.0806 5085106 "Theoretical m/z 180.08078, Mass diff 0 (-1 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" +191.06355 1931709 "Theoretical m/z 191.063745, Mass diff 0 (1.02 ppm), SMILES N(=C(N)SC)C(C1=CC=CC=C1)C, Annotation [C10H14N2S-3H]+, Rule of HR True" +194.09631 2147028 "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N" +195.09154 2761186 +206.07457 32152276 "Theoretical m/z 206.07464, Mass diff 0 (0.34 ppm), SMILES N(=C(NN)SC)C(C1=CC=CC=C1)C, Annotation [C10H15N3S-3H]+, Rule of HR True" +207.07802 3378894 +209.10724 7216709 "Theoretical m/z 209.107873, Mass diff 0 (0 ppm), Formula C14H13N2" +210.11507 16279203 +211.11832 2385281 +223.08647 7150340 "Theoretical m/z 223.086587, Mass diff 0 (0.53 ppm), SMILES O=C(NNC1=CC=CC=C1)CC2=CC=CC=C2, Annotation [C14H14N2O-3H]+, Rule of HR True" +237.10208 73182472 "Theoretical m/z 237.102243, Mass diff 0 (0.69 ppm), SMILES O=C(NNC1=CC=CC=C1)C(C2=CC=CC=C2)C, Annotation [C15H16N2O-3H]+, Rule of HR True" +238.10997 95774784 +239.11317 16036299 +240.11644 1359291 +253.06654 1780430 "Theoretical m/z 253.068711, Mass diff 0.002 (0 ppm), Formula C16H13OS" +268.09 129797872 "Theoretical m/z 268.090295, Mass diff 0 (1.1 ppm), SMILES N(=C(NNC1=CC=CC=C1)S)C(C2=CC=CC=C2)C, Annotation [C15H17N3S-3H]+, Rule of HR True" +269.09351 20215544 +270.08588 6998940 +283.11356 8692036 +284.11704 1569478 +311.10815 1417036 "Theoretical m/z 311.108674, Mass diff 0.001 (1.68 ppm), SMILES O=C3N(NC1=CC=CC=C1)C(=NC3(C2=CC=CC=C2)C)SC, Annotation [C17H17N3OS]+, Rule of HR False"
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/similarity/scores_test1_out.json Tue Jun 27 14:25:01 2023 +0000 @@ -0,0 +1,1 @@ +{"__Scores__": true, "is_symmetric": false, "references": [{"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "57", "compound_name": "C001", "retention_time": 38.74, "peaks_json": [[138.9121, 10186226.0], [148.9337, 1008656.0], [175.0641, 26780143.0], [186.1095, 2675456.0], [196.8658, 21390430.0], [198.8647, 21688594.0], [200.8848, 7742528.0], [206.9034, 26130980.0], [216.9205, 32607700.0], [234.0134, 2550129.0], [254.8252, 23747536.0], [256.8215, 31377637.0], [258.8237, 15532799.0], [266.8652, 9805546.0], [268.8537, 3090354.0], [306.9914, 3169316.0], [312.7841, 10051801.0], [316.7777, 10734168.0], [322.8157, 6317648.0], [324.9549, 8619910.0], [334.849, 4178412.0], [342.8093, 3285552.0], [349.9455, 2050695.0], [350.9875, 6150799.0], [351.941, 1965882.0], [366.8281, 3253770.0], [370.7418, 9765463.0], [372.7383, 19374863.0], [382.8218, 12815572.0], [384.8177, 8311500.0], [392.7685, 10913351.0], [413.2664, 3965867.0], [426.7772, 5431633.0], [428.7834, 8554675.0], [434.7287, 9943329.0], [436.8161, 3705247.0], [440.7322, 10603010.0], [442.7401, 8271752.0], [450.7016, 8762673.0], [460.7076, 4528973.0], [462.7862, 2123666.0], [484.7242, 4273989.0], [486.7743, 4886062.0], [488.6825, 12267966.0], [492.744, 7662344.0], [494.8953, 7188793.0], [498.8794, 6811405.0], [500.8484, 6520691.0], [502.7832, 3567833.0], [510.763, 4989757.0], [518.7415, 4243468.0], [546.6093, 7177067.0], [550.6949, 6104789.0], [566.5977, 5171811.0], [612.6927, 2005587.0], [676.6436, 1982714.0], [800.4451, 2792137.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "35", "compound_name": "C002", "retention_time": 520.25, "peaks_json": [[131.1733, 1971789.0], [267.2688, 6103973.0], [279.0196, 1946255.0], [289.6491, 46498377.0], [301.1565, 15185412.0], [309.1649, 18045974.0], [310.1623, 295359836.0], [311.1658, 13124727.0], [312.0296, 38757284.0], [330.6757, 12666597.0], [525.375, 1073323842.0], [526.3783, 181668883.0], [527.3812, 23642795.0], [551.3321, 111616808.0], [552.3348, 28340614.0], [553.3314, 2609936.0], [562.3269, 7538206.0], [578.2905, 7578406.0], [619.3008, 4742103.0], [624.296, 11790213.0], [813.5403, 25060147.0], [814.5336, 5865975.0], [955.1171, 2322927.0], [1047.7378, 150394804.0], [1048.7399, 90978863.0], [1049.7432, 29946438.0], [1050.7453, 6807767.0], [1069.7158, 5074652.0], [1074.1979, 3402288.0], [1075.1968, 33352763.0], [1076.2004, 10417953.0], [1101.6535, 2023916.0], [1206.3127, 3738816.0], [1216.8041, 4439324.0], [1217.807, 3565334.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "26", "compound_name": "C003", "retention_time": 483.67, "peaks_json": [[265.2529, 11366224.0], [266.2564, 1420444.0], [279.6362, 29849749.0], [280.6546, 8848921.0], [288.6414, 202172046.0], [378.2093, 15309961.0], [379.1966, 2902366.0], [522.3565, 4089569222.0], [523.354, 1201714423.0], [549.3267, 63300808.0], [576.2749, 7386007.0], [577.3074, 2354251.0], [617.2778, 2323470.0], [625.4543, 4040374.0], [796.9808, 13576738.0], [797.9841, 6368973.0], [809.9883, 12596682.0], [810.9916, 6601055.0], [1043.7028, 144351468.0], [1044.7068, 83271854.0], [1045.706, 27998321.0], [1046.7131, 6505178.0], [1058.1594, 20718345.0], [1059.1626, 6608764.0], [1071.1639, 15461047.0], [1072.1671, 5096642.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "24", "compound_name": "C004", "retention_time": 473.48, "peaks_json": [[124.1405, 6517662.0], [170.2437, 1237313.0], [275.6336, 28001849.0], [296.147, 190395687.0], [482.3247, 145772322.0], [483.3283, 36245876.0], [496.34, 12577588056.0], [497.3442, 3337125302.0], [498.3462, 532285213.0], [499.3493, 68176083.0], [770.964, 49250157.0], [771.9675, 22666873.0], [783.9721, 9839299.0], [784.9749, 3622908.0], [949.6233, 8009033.0], [950.6274, 3674694.0], [991.6726, 1420557258.0], [992.6749, 763118028.0], [993.6787, 239161906.0], [994.6801, 53549573.0], [1017.6897, 168186952.0], [1018.6656, 120599518.0], [1019.6555, 57647644.0], [1020.6591, 12469103.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "20", "compound_name": "C005", "retention_time": 41.72, "peaks_json": [[218.1386, 14009249.0], [337.0623, 88672453.0], [338.0654, 8770055.0], [353.0361, 37061354.0], [359.0443, 48435582.0], [360.0459, 5025128.0], [375.018, 29159485.0], [376.0216, 2740193.0], [381.0261, 13522755.0], [396.9999, 10317665.0], [417.0027, 13822994.0], [418.9966, 4386311.0], [432.9764, 9779399.0], [438.9851, 11307111.0], [440.9796, 3364168.0], [454.9592, 9820452.0], [456.9603, 3774845.0], [470.9263, 3632486.0], [512.8989, 4072570.0], [572.871, 3485486.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "19", "compound_name": "C006", "retention_time": 452.08, "peaks_json": [[265.6196, 4371245.0], [274.6257, 21694276.0], [290.6256, 9704443.0], [471.1945, 2160605.0], [484.3311, 5283943.0], [494.3249, 803829845.0], [495.3278, 207959661.0], [516.3076, 24092471.0], [542.3239, 193323900.0], [543.3276, 55501736.0], [987.6411, 7453650.0], [988.6455, 3739523.0], [1001.658, 11852076.0], [1037.6578, 7076912.0], [1061.6562, 9417442.0], [1062.6592, 5657208.0], [1087.6715, 34676828.0], [1088.6773, 21466528.0], [1089.682, 9948820.0]]}], "queries": [{"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "45", "compound_name": "C019", "retention_time": 688.11, "retention_index": 4135.446429, "peaks_json": [[70.261357375322, 1769331.0], [82.0777101637279, 1721684.0], [92.0256956423549, 1063403.0], [104.057597689888, 2564581.0], [106.07773010104, 1697865.0], [118.073139793174, 3070732.0], [135.080430341161, 1465718.0], [144.946939559008, 1208427.0], [145.046705119092, 2856482.0], [164.985419247789, 16217649.0], [179.033979756352, 10865004.0], [180.980322946522, 4830502.0], [191.070496682473, 3188459.0], [192.078428243192, 3993484.0], [194.04893073403, 5942766.0], [195.046783458568, 4544081.0], [211.026857856803, 2083491.0], [213.039588698474, 3950087.0], [213.998834302427, 1664182.0], [248.988380501455, 23053112.0], [251.037178293, 10860752.0], [265.054817014529, 3722747.0], [265.089588392487, 3283162.0], [283.099929585291, 13668779.0], [313.053040045895, 8388200.0], [329.031653006854, 6682061.0], [341.157248840923, 18181095.0], [385.022947628725, 6484159.0], [399.075287615392, 4270821.0], [401.053681557414, 30562249.0], [401.124275228471, 4559258.0], [403.051400482668, 5874830.0], [415.106669687654, 54985895.0], [416.107049345269, 18386437.0], [417.104122333661, 8837789.0], [476.073864807294, 4515967.0], [489.124198650628, 43332063.0], [535.10922525834, 9870959.0], [536.110887614382, 4207959.0], [550.163296442538, 12203065.0], [551.161445828019, 6205283.0], [564.146181690587, 6031009.0], [609.130287444605, 3608658.0], [623.183150220198, 13681871.0], [638.166995588673, 2404616.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "102", "compound_name": "C008", "retention_time": 383.25, "retention_index": 2436.111111, "peaks_json": [[78.7781680742475, 2556976.0], [82.0287864194648, 8611959.0], [85.0104542195255, 4745054.0], [92.0495708428228, 5241931.0], [95.0491933558967, 2316015.0], [96.0078464060989, 4720367.0], [99.0260585452107, 42333146.0], [100.025652771381, 2210104.0], [100.029460129111, 1981052.0], [101.005418898448, 6144105.0], [101.02272083003, 3343084.0], [106.894747495922, 3789804.0], [108.892716700199, 4700928.0], [108.910416566696, 4697413.0], [110.908317235236, 3641673.0], [111.026121150586, 7898189.0], [113.034483087363, 1496932.0], [116.02876233702, 10183471.0], [119.015881013881, 1977959.0], [120.04434550515, 4465533.0], [125.034561908395, 2616569.0], [125.041780188163, 5642602.0], [126.036944910833, 5772477.0], [128.076372883456, 5931740.0], [136.941645253989, 15500747.0], [138.000329453771, 4425123.0], [138.939672935419, 14601520.0], [140.065140977456, 18496952.0], [142.044407303719, 9098154.0], [144.053483905356, 7606120.0], [145.067857890803, 7879741.0], [148.039287263976, 7328850.0], [153.036553916572, 14858551.0], [153.047854996355, 18125030.0], [156.059954180827, 5934059.0], [159.065697727649, 7272776.0], [167.06348032557, 99885797.0], [168.047501694808, 12449580.0], [168.068381413815, 19985484.0], [169.042872715042, 111801595.0], [170.045964437299, 9501453.0], [170.069851541155, 17765150.0], [171.039411915043, 2980892.0], [171.04718236227, 9542984.0], [177.039637442155, 5983921.0], [181.042632909891, 3502669.0], [183.058412555312, 14609802.0], [184.090614336983, 12693765.0], [185.073952424469, 56878550.0], [187.05314814224, 24897096.0], [187.070922888834, 7169841.0], [196.065548645302, 32801154.0], [201.076259513554, 6881178.0], [202.082996186392, 9963473.0], [203.091832141757, 11700196.0], [209.037561708176, 19568054.0], [215.091944217113, 45540404.0], [222.057912826487, 2321839.0], [224.061333736415, 316557240.0], [225.065854975194, 19218426.0], [226.057739905584, 15581615.0], [236.073581688389, 2890476.0], [241.084284214072, 266918712.0], [242.082852727802, 22182180.0], [242.113808861118, 31247515.0], [243.086918863664, 418906552.0], [244.087879713351, 32875754.0], [245.083884694317, 34083070.0], [245.102418520421, 496282494.0], [246.086942052118, 3927488.0], [246.104381502147, 46108369.0], [247.099256838605, 36816530.0], [255.098049725945, 44949432.0], [256.106489502489, 8942901.0], [257.113614660022, 348115589.0], [258.111154671539, 225329343.0], [260.106019952582, 13589581.0], [271.092946448454, 7106328.0], [283.092863658205, 12296168.0], [286.116540700788, 28928426.0], [299.123756429973, 23938922.0], [311.123743598071, 31911930.0], [313.103545925114, 15964826.0], [314.112019059855, 17126844.0], [315.119168534318, 139091990.0], [316.121760954668, 27755274.0], [317.115671168554, 8395068.0], [323.124134194834, 9863681.0], [329.153271349021, 8326999.0], [337.102993453864, 8384083.0], [339.1186928632, 11546547.0], [348.159939085995, 19818089.0], [356.134585694723, 9393398.0], [357.165585898507, 25573691.0], [371.163524965519, 21473801.0], [386.150201697644, 5663547.0], [427.153325080958, 3790746.0], [437.149979973353, 2944822.0], [517.203234692442, 22966974.0], [518.205129851345, 10282418.0], [519.202327050065, 5767781.0], [535.215134330149, 3167063.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "160", "compound_name": "C001", "retention_time": 268.99, "retention_index": 1800.989583, "peaks_json": [[72.0389617714179, 56416115.0], [76.0256553376053, 49220925.0], [76.0295086554853, 17884882.0], [77.0053275563467, 26589154.0], [83.0127800769552, 72764369.0], [83.031134902227, 10179311.0], [86.7773291870617, 23734479.0], [87.0624748029292, 7498889.0], [93.7759098981009, 12284319.0], [97.0468722156908, 49324192.0], [99.0260406168298, 118701269.0], [103.002983736029, 18397693.0], [106.894754414816, 8004841.0], [111.007632749245, 107433124.0], [117.018501739727, 52467543.0], [131.034273710906, 359133132.0], [133.013526291087, 493499083.0], [133.031172492717, 17650343.0], [135.01033343891, 29110842.0], [135.029247366931, 21569969.0], [135.046364355946, 10818621.0], [136.941594609304, 50570227.0], [138.939618370595, 53903907.0], [139.002532294836, 49931624.0], [139.056768289213, 98175121.0], [141.036538750422, 115707572.0], [141.084158860874, 74023269.0], [142.104641843961, 441884594.0], [143.015834635052, 48987316.0], [143.052340331432, 420396997.0], [143.10428859825, 31762860.0], [143.107947705172, 44080773.0], [145.049469553608, 40966670.0], [147.065597668017, 3426705457.0], [148.066687703799, 456715218.0], [149.044686744287, 2485055493.0], [149.051982158561, 15135407.0], [149.062214633403, 244773900.0], [149.068434618167, 23246006.0], [150.04583614918, 369731636.0], [150.064532557665, 20279235.0], [151.023931616767, 305971501.0], [151.041613361558, 216314524.0], [152.023573104507, 39184709.0], [155.052170983022, 14728905.0], [157.031392134453, 61582084.0], [157.049811244805, 28679691.0], [159.046994608899, 9542515.0], [159.112043200462, 43124161.0], [163.096936467212, 259054581.0], [164.096242459652, 39496478.0], [165.093540352647, 75534890.0], [167.05522365918, 82592725.0], [168.054993436637, 9530750.0], [169.031329681702, 63326558.0], [171.010634911705, 74220303.0], [173.044685418755, 35853332.0], [177.039641177724, 20626924.0], [183.047097257536, 4559958550.0], [183.057249262756, 17431309.0], [184.046358120662, 106511561.0], [184.050443416, 414898624.0], [185.026407772471, 30996555.0], [185.043991660752, 154888217.0], [185.050867499577, 29446895.0], [185.062853536402, 75038250.0], [186.047199218887, 20807119.0], [191.037148572664, 28320845.0], [191.05526102196, 16327982.0], [195.094677873356, 7614346.0], [197.059793589486, 8688331.0], [201.039634295494, 20060252.0], [201.057764327742, 27419375.0], [211.041705745044, 1447339674.0], [212.041045979022, 25597653.0], [212.046025666707, 122581545.0], [213.021020474351, 91489413.0], [213.0391072084, 57195084.0], [214.144261002848, 35457490.0], [215.05549778228, 201625005.0], [215.091952078065, 46374386.0], [216.055525333011, 17909976.0], [217.03448664281, 74746711.0], [217.052170715974, 20626232.0], [218.071997852185, 19993432.0], [219.067881752754, 18067688.0], [222.082854522646, 135778814.0], [223.081182745765, 99300044.0], [223.08893130958, 16433468.0], [229.071095584099, 18581195.0], [232.085631037087, 26441905.0], [233.083493178908, 22919204.0], [237.114642446406, 27809453.0], [239.094719461519, 123875816.0], [240.093989220693, 10465340.0], [241.091358474241, 15998965.0], [243.050410724226, 30433441.0], [244.094291460025, 51273034.0], [245.029458131547, 23650783.0], [245.102463054765, 410722160.0], [246.103646000958, 29809430.0], [254.113905808742, 22337484.0], [257.066031671279, 2765507323.0], [258.06825165759, 197732377.0], [259.045756297035, 43018820.0], [259.063114651546, 129205654.0], [259.070275285318, 18682083.0], [259.081366811747, 116924177.0], [259.141876089913, 14942245.0], [260.066192507073, 34929695.0], [271.082012120742, 19885715.0], [271.984081051135, 9431717.0], [272.089691979189, 22169503.0], [273.079719357873, 78308182.0], [273.097313808265, 16543374969.0], [273.118950007375, 92869850.0], [274.099806030141, 2287536735.0], [274.217141933613, 13039644.0], [275.076294945676, 7983986.0], [275.094216227449, 981222446.0], [275.102436109944, 129418610.0], [276.099267515345, 122244937.0], [277.090215982851, 33999808.0], [285.061379459212, 303738160.0], [286.062906536822, 68620774.0], [287.040073409788, 51679456.0], [291.090077299697, 14024565.0], [301.092508128805, 68301704.0], [303.125948109573, 351901308.0], [304.126475755685, 52106541.0], [305.105961546843, 74641578.0], [305.141578526376, 704639078.0], [306.106418430419, 10669352.0], [306.142348989784, 108317196.0], [307.137660131412, 71896338.0], [319.121110115292, 121722887.0], [320.121965587385, 18034460.0], [331.085397367351, 45683149.0], [331.120777785729, 82200798.0], [333.100808283225, 57324043.0], [334.101214968996, 15734107.0], [345.136450879654, 36564648.0], [347.116266654718, 1786077575.0], [348.117170455813, 502372522.0], [349.111470583401, 192929894.0], [350.114867228446, 38403869.0], [363.147239489188, 501421400.0], [364.14867021705, 132299410.0], [365.143392649651, 42979349.0], [373.13035299357, 19528621.0], [375.111094687722, 568049382.0], [376.111995370639, 271597888.0], [377.106990479324, 108165315.0], [378.108779821015, 22975281.0], [420.247671297531, 27440183.0], [421.171688653814, 10506179.0], [437.166396736386, 13112392.0], [465.161043379028, 95478801.0], [466.161597834963, 34006381.0], [467.158862655379, 15850483.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "75", "compound_name": "C010", "retention_time": 271.76, "retention_index": 1815.416667, "peaks_json": [[74.0648599976579, 2331310.0], [74.0982071329357, 3142939.0], [76.0323849976885, 41159396.0], [76.0656850092731, 960931.0], [77.0318554097471, 3598305.0], [77.0356123879505, 802203.0], [78.0292364748547, 1630024.0], [78.0968370928729, 805407.0], [78.126403291789, 3508136.0], [88.0656518070162, 3106235.0], [89.1201327533686, 992913.0], [90.0931616108975, 1791039.0], [90.1264570206002, 4857057.0], [92.1071978257648, 1045033.0], [94.1545338523452, 1447377.0], [102.12638819522, 975325.0], [104.093832270658, 1123315.0], [106.121149318186, 1509883.0], [106.154615341325, 4796750.0], [107.129167494293, 13689262.0], [108.055341626043, 819902.0], [108.135284721264, 2737937.0], [110.182750747843, 1218393.0], [118.154533734757, 2252994.0], [120.048795134363, 3118905.0], [120.05545372843, 56476390.0], [121.054939976441, 2509121.0], [121.058853766603, 2346478.0], [121.143231934286, 1530140.0], [122.05225135748, 2219120.0], [122.149384569157, 5315545.0], [122.182667284706, 1784125.0], [132.054968772294, 50763489.0], [134.182677176262, 1063888.0], [136.084083848357, 13966342.0], [137.059767795561, 3523393.0], [137.086878523654, 1417796.0], [138.065827841144, 3737295.0], [138.177598969977, 8467784.0], [148.083736037499, 5722935.0], [149.092952214733, 5539138.0], [164.111658794654, 4781676.0], [165.121264645112, 1118782.0], [180.139897761474, 1839367.0], [186.261753445419, 1688923.0], [195.161718039649, 597703.0], [196.16779925966, 5153378.0], [212.196331609314, 1044901.0], [213.205413147112, 4823461.0], [214.178492134033, 872909.0], [226.089494356547, 3428859.0], [229.234200053831, 1071342.0], [244.252742066233, 899323.0], [259.274769771321, 597513.0], [260.281072617886, 2767658.0], [261.290643863973, 1208492.0], [268.404490305895, 1198600.0], [276.312141526377, 951628.0], [277.318313142441, 3816700.0], [293.346593882399, 726925.0], [309.375250457867, 899895.0], [310.381078919844, 4659988.0], [311.387345297053, 24286684.0], [312.394070075839, 77119451.0], [313.396963036504, 15398452.0], [314.390552944335, 3065575.0], [314.399778898154, 1276942.0], [326.410558591205, 1457581.0], [327.385217336887, 700689.0], [327.416815902898, 1481974.0], [328.391885626277, 2521764.0], [329.397982197985, 13276722.0], [330.403963356557, 41962736.0], [331.407288294656, 8294118.0], [332.4002214553, 1539765.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "79", "compound_name": "C009", "retention_time": 224.1, "retention_index": 1606.578947, "peaks_json": [[70.0651474139309, 139112424.0], [71.0684902270135, 7777594.0], [74.0420803705567, 172011602.0], [76.0389064937465, 12494321.0], [80.0494584523359, 10633142.0], [83.0311553711466, 9481154.0], [83.0365713984882, 11928816.0], [84.0444187108419, 781379004.0], [85.0475543482753, 29552029.0], [92.0526415544073, 23291723.0], [96.0263971718118, 8694130.0], [97.0760843858935, 5191823.0], [98.0420971537648, 44148659.0], [110.042094933292, 17569164.0], [112.057757845851, 120425308.0], [113.060878117354, 11530464.0], [113.065475349947, 29433959.0], [115.068660545159, 14885084.0], [117.096785073614, 41610153.0], [128.088974937905, 3176257102.0], [129.084336283751, 31726391.0], [129.088599822012, 154452062.0], [129.092243327164, 193059260.0], [130.085882872455, 105974980.0], [130.091953806764, 12436064.0], [142.104728421893, 1378680520.0], [143.099515155453, 17230789.0], [143.104305019259, 69973033.0], [143.107987575828, 104807155.0], [144.101457214594, 47262430.0], [144.107604158414, 87979954.0], [147.09517119681, 9341143.0], [154.068219317632, 44835481.0], [157.067782241913, 61769597.0], [157.115438273807, 22409692.0], [158.063016986513, 148590120.0], [162.089012638044, 38410164.0], [163.112375602318, 67297177.0], [163.116061438833, 29137485.0], [166.071517232473, 2637997.0], [169.091734615225, 7240314.0], [169.115450239152, 13324067.0], [176.091971992079, 11420700.0], [198.076865393911, 11317317.0], [202.107669445246, 99282092.0], [216.050840264917, 25368748.0], [216.123457137849, 89587360.0], [217.125002543748, 19623810.0], [227.103101110301, 34734291.0], [230.102912184687, 1431679218.0], [232.099695135799, 98655211.0], [236.131918237478, 28315772.0], [240.087635671579, 8305788.0], [241.154860899519, 32994751.0], [243.134204923439, 100268651.0], [244.118620160097, 81705892.0], [245.126148690942, 84188858.0], [246.118713398318, 68986602.0], [246.13394892703, 10503956854.0], [247.135560589937, 1079597157.0], [248.130785854386, 761465084.0], [249.135473253515, 64125725.0], [258.157992411573, 33386236.0], [259.141670012822, 42922962.0], [260.094530835753, 26697267.0], [273.121623153072, 26043763.0], [274.12860026311, 102801870.0], [275.131105637184, 14079930.0], [330.136661226378, 17935324.0], [332.115055198097, 33155258.0], [348.147799838405, 311563864.0], [349.148833391025, 70017143.0], [349.20868703784, 42455220.0], [350.144280194407, 39912646.0], [350.2040314465, 121155420.0], [363.171374525576, 196318825.0], [363.175076842359, 32440531.0], [364.172728479024, 53615436.0], [365.168566275393, 17869772.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "60", "compound_name": "C011", "retention_time": 322.28, "retention_index": 2083.777778, "peaks_json": [[76.283885200383, 48758943.0], [76.5338715278987, 7330057.0], [81.033530773467, 24285748.0], [103.057424266746, 75855115.0], [111.026113437095, 11609338.0], [125.041734730414, 4160199.0], [143.052306505082, 69840390.0], [144.053895325187, 9336526.0], [153.072839624251, 4520937.0], [177.076273317809, 24683428.0], [181.067313356117, 5000321.0], [189.076124128862, 137616624.0], [191.091545005862, 1271941341.0], [192.093082227574, 162051910.0], [193.088516871839, 79021596.0], [203.05526208632, 7596834.0], [203.091758399588, 16094434.0], [204.099524919261, 479242795.0], [205.053116336146, 17657713.0], [205.070877855025, 12997271.0], [205.098648436094, 35529589.0], [206.096652118325, 38137097.0], [207.068717751505, 5872517.0], [215.091963730439, 57346579.0], [217.071268460144, 101151529.0], [217.107439740029, 3008061011.0], [217.120599219026, 18976724.0], [218.071421909215, 7584138.0], [218.111157422962, 135615929.0], [219.067855798403, 8668305.0], [221.084188869749, 459386964.0], [222.082806852273, 62375377.0], [223.081082300298, 43091167.0], [228.099433659776, 13084548.0], [239.055166037926, 12858835.0], [239.094698448033, 55801273.0], [241.091558016218, 4820209.0], [255.086475307821, 14656926.0], [265.110639707297, 430889044.0], [266.110398522331, 62537248.0], [267.107664435978, 35879260.0], [291.126272427249, 232033331.0], [293.122582892229, 21633679.0], [303.125958014117, 19190277.0], [304.134521280581, 20404876.0], [305.141591931944, 3473641239.0], [306.142075983677, 691061412.0], [307.137742387683, 338327260.0], [308.140557563281, 44039918.0], [316.133244628652, 16028985.0], [317.142174241451, 23656199.0], [318.149353523284, 1793017305.0], [329.142182403421, 12334206.0], [343.156260753335, 85679829.0], [344.158945743286, 19266508.0], [367.160275896842, 105372219.0], [392.168333222764, 7002831.0], [393.176681587806, 80010031.0], [432.200378434683, 189476983.0], [433.206131669451, 102761038.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "55", "compound_name": "C013", "retention_time": 471.03, "retention_index": 3168.684211, "peaks_json": [[78.0419730877832, 2368518.0], [78.0464517452347, 27659608.0], [80.0575686138474, 4852405.0], [80.0620726266786, 4335717.0], [82.077723849543, 3241627.0], [84.0889032082991, 2934749.0], [85.1012327448111, 8558262.0], [92.0621020014837, 11793478.0], [96.0889143149327, 18526121.0], [98.1045714716139, 4956771.0], [112.120196247652, 2328365.0], [118.073209605885, 6628830.0], [124.120146441277, 10267058.0], [125.132492269073, 14066785.0], [127.057380136281, 12437446.0], [130.080821990819, 8893887.0], [134.108970068474, 12657216.0], [139.148071045442, 3719823.0], [141.070083319782, 9973131.0], [144.093492865764, 5476298.0], [148.120067269518, 10514748.0], [151.057275342057, 8171723.0], [155.087332200892, 36078426.0], [156.092934927972, 5701562.0], [160.039216264642, 6051499.0], [168.096079823693, 12854502.0], [170.108456088609, 2102886.0], [172.120083708266, 5486472.0], [172.124571647352, 4753634.0], [194.197954365635, 1845731.0], [207.101729466849, 212452545.0], [209.135564514886, 2376859.0], [222.094125600635, 10427549.0], [228.187305885476, 10580455.0], [235.151268874707, 6223489.0], [242.19810450196, 1584414.0], [257.217653559754, 1323921.0], [264.10498266712, 7730254.0], [286.129147867981, 12690420.0], [297.257846347009, 7339027.0], [300.280767325326, 2056178.0], [303.213698613085, 7998748.0], [311.273627575072, 8091654.0], [312.277993856253, 1416664.0], [313.053036971607, 25723968.0], [314.296557915216, 11593408.0], [345.260912454812, 10465506.0], [353.320009154806, 61523306.0], [355.326724319955, 3463336.0], [357.136488012862, 9980274.0], [416.346688843113, 1895680.0], [430.361629333123, 1348470.0], [457.382680900654, 882862.0], [624.30876303981, 31553514.0], [626.306607666438, 7713203.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "32", "compound_name": "C041", "retention_time": 122.44, "retention_index": 1079.198718, "peaks_json": [[73.0841293753643, 962537.0], [92.9922681974622, 25809589.0], [93.5236243719193, 7832508.0], [93.9918503397022, 4037554.0], [94.9892593290089, 9273560.0], [102.528897846033, 5258508.0], [103.032878700634, 5618676.0], [106.048287181011, 17919228.0], [116.082937025519, 19358163.0], [116.088997408008, 2749072817.0], [116.093789141941, 21174548.0], [117.085953932526, 5958559.0], [117.088526521735, 137197201.0], [117.09226575013, 144026411.0], [117.095343138483, 3078493.0], [118.085738968471, 93658275.0], [118.091857064635, 7792967.0], [118.095506285782, 3082221.0], [120.088840757968, 158124.0], [129.052817882804, 2757896.0], [144.047597981883, 6935455.0], [154.03180616847, 40749504.0], [155.035134922158, 4354801.0], [156.011148185837, 2560241.0], [172.042203916163, 16922092.0], [178.047197818956, 372134.0], [190.107642341182, 143044792.0], [191.109992585577, 20336483.0], [192.104283767627, 9359612.0], [204.050979060253, 4818700.0], [205.059630310281, 24572956.0], [244.042971889438, 1521120.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "26", "compound_name": "C050", "retention_time": 128.53, "retention_index": 1117.761905, "peaks_json": [[72.0264235348245, 4721310.0], [75.0234110401587, 7374271.0], [75.0288404069534, 9420937.0], [86.9717728755449, 9553539.0], [88.9509947069327, 6380434.0], [97.088645546243, 920854.0], [100.00330732202, 18214503.0], [102.073359041231, 484549126.0], [103.002973695426, 21838182.0], [105.0182950443, 11385761.0], [108.947110640446, 3717342.0], [111.104289675305, 332703.0], [121.013504188071, 6619997.0], [125.115354944476, 203282.0], [126.07873680909, 3985431.0], [126.09126504704, 166277.0], [135.029243788737, 15067415.0], [136.028743365687, 1890760.0], [138.12768595069, 120407.0], [139.135466943364, 514343.0], [141.114666977312, 105023.0], [154.12267450124, 570893.0], [155.125838888868, 379417.0], [164.056158349268, 17940696.0], [169.146107075272, 101177.0], [202.089475090678, 1676418.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "21", "compound_name": "C069", "retention_time": 130.09, "retention_index": 1125.190476, "peaks_json": [[86.0056992427902, 2711333.0], [101.02092811015, 3817939.0], [102.01824104698, 2389368.0], [103.044500912426, 2599397.0], [134.021244935394, 7182554.0], [146.008780268064, 1367318.0], [147.080421965043, 14473000.0], [148.078270560108, 1986369.0], [150.063347848235, 15005563.0], [160.024341555837, 18657982.0], [161.023889637628, 2526313.0], [162.021068924533, 1259410.0], [162.08910170411, 10872364.0], [163.08856145602, 1564931.0], [164.085896362468, 2996801.0], [192.068147602328, 1778215.0], [205.093030465047, 15763166.0], [220.081704158572, 39287616.0], [235.106747182104, 27798083.0], [236.106761692076, 1814974.0], [237.101952207865, 2170725.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "52", "compound_name": "C014", "retention_time": 149.98, "retention_index": 1221.770833, "peaks_json": [[71.0059844923227, 3825886.0], [71.9719666199499, 2166479.0], [71.9900274909774, 5812873.0], [74.0056852185202, 1536988.0], [74.0420925124285, 85880395.0], [79.0160789578856, 8574277.0], [85.0216594051064, 4514728.0], [87.031715406872, 3536909.0], [88.0207532276727, 7725109.0], [96.0370376132644, 1390446.0], [97.026526300911, 1733657.0], [99.0373282728119, 46094181.0], [100.040639660483, 1317843.0], [101.016609964186, 4393447.0], [101.034181851708, 2732012.0], [101.982609735342, 9545469.0], [102.000154630876, 3315030.0], [114.02337740682, 1266787.0], [115.998233384024, 4797001.0], [116.002585802064, 3777476.0], [116.999837201447, 3953446.0], [119.027195812781, 3269929.0], [124.124646735598, 2915545.0], [126.977832876968, 2581375.0], [128.993436567228, 1392319.0], [134.008812371911, 2838933.0], [139.014200420375, 5051498.0], [141.02968959348, 1858095.0], [143.008967679257, 1557248.0], [148.078032847282, 11287010.0], [150.057633341253, 2497984.0], [153.047823262435, 6054496.0], [155.045390031855, 1862038.0], [156.029483507169, 6196916.0], [157.024814767971, 15561377.0], [158.024371181576, 2235917.0], [159.040363777896, 6614978.0], [171.076628128387, 174884309.0], [173.056092525207, 246443371.0], [173.073320230047, 11930444.0], [174.055469266463, 32241937.0], [174.064431830768, 4896433.0], [175.052942497634, 10359429.0], [188.079602574762, 3753549.0], [189.087411152082, 1350660743.0], [189.102579433817, 5548747.0], [191.066172973803, 28653602.0], [192.066343508406, 3746252.0], [192.085666376903, 5235061.0], [193.062734540397, 1479505.0], [204.110859488613, 15338874.0], [248.077454886349, 1066716.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "37", "compound_name": "C029", "retention_time": 153.57, "retention_index": 1240.46875, "peaks_json": [[70.0777148746335, 4628348.0], [71.0311889268447, 10348800.0], [72.0264171131849, 4675511.0], [75.5237480195228, 3311751.0], [80.5341111230064, 1113203.0], [84.5289499790363, 904070.0], [84.9978676202449, 475483.0], [85.9877142058692, 13691265.0], [88.0577152937335, 40756276.0], [89.0572770956514, 1887066.0], [89.0610580243452, 1120093.0], [89.5393289823848, 733999.0], [90.0369470098526, 22547940.0], [90.0546281186615, 1708505.0], [94.0319706510303, 4266384.0], [96.0933494808596, 4367354.0], [100.003329723351, 12633966.0], [101.028937252588, 1252272.0], [102.018321047491, 1947749.0], [113.023726033145, 15565750.0], [116.044729014453, 1283033.0], [116.052564867506, 568978681.0], [118.049483279673, 21775168.0], [118.055881458895, 2063016.0], [118.059401491989, 277881.0], [120.028311671125, 1667067.0], [132.029600927707, 72202424.0], [132.076033673692, 1072851.0], [132.083789233333, 199563995.0], [133.085424266122, 52777052.0], [134.081030944495, 7990463.0], [143.039590667104, 3994312.0], [159.07085776526, 16908275.0], [160.070533147222, 670731.0], [161.067967200907, 6626488.0], [179.052187349018, 19960617.0], [234.098540246274, 14389094.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "128", "compound_name": "C006", "retention_time": 156.39, "retention_index": 1255.15625, "peaks_json": [[70.7588135394428, 14991229.0], [74.7662475018644, 269297750.0], [75.016693771762, 29126586.0], [75.0358175233067, 9683738.0], [75.0436628332073, 197475092.0], [75.2660151925286, 27199590.0], [78.5223824605991, 12084905.0], [83.0855323069538, 6916753.0], [88.9509687651041, 12259177.0], [97.1012165180785, 4604582.0], [102.073379819497, 837785663.0], [102.966588569368, 33034000.0], [103.076739132831, 42621008.0], [104.982277886207, 21328382.0], [106.961542715112, 16081790.0], [117.018558321006, 43095678.0], [120.977112424336, 38610175.0], [120.986936580287, 28935811.0], [122.966061358401, 18192433.0], [134.016825192648, 17144452.0], [134.992736602514, 117711148.0], [135.992431091763, 12362634.0], [136.97203610622, 45386657.0], [137.008539212761, 22519528.0], [138.98766081822, 15110335.0], [151.033814496838, 272227238.0], [152.023596394154, 24841802.0], [153.003234825472, 90613709.0], [154.002895093264, 8609436.0], [154.982603098801, 33086643.0], [162.969599065729, 26713375.0], [164.949017356284, 27534145.0], [164.958664331128, 23625901.0], [164.985398334148, 25389803.0], [166.937836070126, 19164699.0], [166.974334619108, 28461065.0], [174.112685389085, 517888524.0], [175.11227584893, 254429632.0], [176.109560999585, 158140762.0], [176.985228265269, 26487199.0], [177.021621757925, 9512380.0], [178.964460933321, 34623609.0], [178.974209348109, 14658166.0], [180.943766607239, 7866133.0], [180.953527623547, 142688555.0], [180.980270856347, 15965220.0], [180.990006852001, 11759420.0], [181.952844778769, 14522204.0], [182.96930422492, 51123547.0], [189.02180578818, 99746274.0], [190.021152071509, 15336510.0], [191.000788518724, 437422428.0], [191.018428830595, 9926302.0], [191.037333648262, 7804646.0], [192.000494040896, 68163234.0], [192.006521159849, 1452465.0], [192.980256377332, 286998284.0], [192.989947314694, 21968400.0], [192.997640514717, 45716233.0], [193.016642366897, 92056978.0], [193.979542320976, 42401897.0], [194.016131240973, 14090996.0], [194.969366652325, 11015434.0], [194.977046289398, 27012078.0], [194.995741026565, 28032930.0], [195.005549961273, 41937251.0], [196.975026481271, 20217719.0], [196.984748552794, 19874468.0], [198.96424566449, 72346017.0], [199.963297827263, 5467044.0], [205.053221806375, 82933387.0], [205.107620579478, 111245150.0], [206.052336167493, 10720154.0], [207.032138830925, 426977902.0], [208.031440261093, 57430606.0], [209.011369194115, 302828720.0], [209.029050079901, 50708168.0], [210.010617857715, 35883223.0], [210.991801987911, 128071549.0], [211.000480092161, 743842504.0], [211.00805688742, 26890676.0], [211.027173442447, 12370620.0], [211.990611024149, 18083679.0], [211.999243763015, 65527692.0], [212.004888193957, 7737601.0], [212.987548322924, 12961451.0], [212.997492056665, 46711226.0], [213.003907930306, 6906171.0], [225.052738922709, 1011271502.0], [225.057028375661, 91255219.0], [226.05171265661, 114411575.0], [226.057514686039, 8046737.0], [227.022393265404, 18515063.0], [227.032031600798, 154824168.0], [227.053121853469, 84022808.0], [229.001419391767, 27757772.0], [229.012369236307, 28514573.0], [251.985356435974, 8570399.0], [252.993951473513, 57191251.0], [255.007906060993, 55431372.0], [267.009873325928, 175596459.0], [268.009674826672, 25470696.0], [269.006733543281, 13560432.0], [269.024042851997, 91390111.0], [270.02371331098, 13571218.0], [271.021086849643, 9829234.0], [283.039247376978, 1276736941.0], [284.039500186972, 189359258.0], [285.036092118329, 127250506.0], [286.036455644033, 7350962.0], [295.607327049769, 8665637.0], [297.796218685009, 9363913.0], [298.06385192993, 71565456.0], [299.039524081663, 22991839.0], [299.071009675447, 17982471221.0], [299.091280733541, 94471375.0], [299.105750743283, 19854776.0], [300.071429803414, 3279781647.0], [300.354869573157, 8525114.0], [301.067910960327, 1817775689.0], [302.066664426294, 211425913.0], [302.596538333077, 8124158.0], [303.063261329832, 58372101.0], [313.087644860317, 20393419.0], [314.094743792248, 1024035232.0], [315.094383693371, 179663587.0], [316.09117729535, 96776013.0], [317.091528595518, 10329818.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "35", "compound_name": "C037", "retention_time": 164.57, "retention_index": 1297.760417, "peaks_json": [[88.065648072109, 2909417.0], [100.05774324508, 570828303.0], [104.052663354691, 113057636.0], [115.039365172821, 6912201.0], [132.039935340714, 13068261.0], [150.084318938918, 3273009.0], [151.057218718849, 5621473.0], [174.101827649603, 69576952.0], [174.121707683095, 41793928.0], [174.129399107662, 26043834.0], [175.074182132731, 8755034.0], [176.080082088973, 6953227.0], [176.115263922415, 58860549.0], [177.087385610171, 12117618.0], [177.112969447331, 58005786.0], [178.071552708833, 4329893.0], [184.102504790013, 4927512.0], [188.037593629224, 28574515.0], [188.055489248915, 19926891.0], [190.052504774761, 9071110.0], [240.087098126988, 13755638.0], [246.115844704042, 147165843.0], [247.11526397017, 16371542.0], [248.112516183694, 15630764.0], [248.125810692553, 33707017.0], [248.131422378151, 2161708928.0], [248.146915664032, 18210297.0], [249.13338272019, 294557644.0], [250.129606017071, 227935940.0], [251.106719477652, 21879037.0], [251.128730170043, 22443020.0], [254.045550223759, 639791.0], [276.123899136767, 500776763.0], [277.126049507598, 77562674.0], [278.122767633947, 41927737.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "43", "compound_name": "C021", "retention_time": 174.46, "retention_index": 1347.777778, "peaks_json": [[72.0264091966997, 7472857.0], [88.0577088714458, 75511733.0], [100.021291862912, 145425986.0], [115.074466691225, 16771253.0], [116.052582380058, 482773646.0], [117.053536429165, 30325084.0], [118.049377960975, 14118270.0], [144.047587075185, 25734799.0], [144.065861001757, 21394752.0], [152.106985820201, 1914175.0], [172.097257258321, 132490527.0], [174.039898822532, 56190890.0], [188.092123859557, 2852792256.0], [189.092734875815, 363952910.0], [190.095005392376, 10870144.0], [192.050464793393, 8973928.0], [204.112556460432, 63942318.0], [204.123376447631, 12719839761.0], [204.134676198312, 66737867.0], [204.139941497902, 46318871.0], [205.122632691615, 1150416823.0], [205.126662299229, 458925490.0], [206.120266399826, 887840102.0], [206.126113762009, 75294274.0], [207.124053272438, 77824785.0], [208.117049207678, 12307457.0], [215.145969010933, 4760385.0], [216.088392455766, 405059144.0], [217.086705454619, 37923505.0], [218.06595654972, 27566454.0], [218.090280660191, 42294660.0], [218.102483700947, 814574173.0], [219.101982405783, 183247942.0], [228.110874054133, 11293007.0], [260.131785679153, 11160513.0], [262.110673670276, 31458181.0], [278.141910039176, 689863784.0], [279.14171697765, 106291754.0], [280.138379911323, 68542502.0], [290.105762618935, 8621932.0], [306.136776606337, 161984129.0], [307.137483661718, 26795541.0], [308.134616672218, 10569487.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "52", "compound_name": "C016", "retention_time": 179.44, "retention_index": 1372.929293, "peaks_json": [[72.7865413795848, 11053016.0], [76.0213646333752, 59206242.0], [86.0420870540736, 225533571.0], [87.0624776950782, 21372082.0], [94.031968242506, 5379284.0], [99.0624848569809, 8373743.0], [101.065578958178, 580382063.0], [102.065087486925, 29099700.0], [102.068929955634, 24457328.0], [103.062411030714, 19116993.0], [117.07243604453, 328676795.0], [118.072671501619, 17259686.0], [118.076366276482, 22067336.0], [119.070202511149, 13483430.0], [129.08861813606, 20358954.0], [129.092276040002, 25640101.0], [130.06011952178, 9655585.0], [130.067560646277, 74460539.0], [130.085939269477, 14047444.0], [131.051786739069, 77155784.0], [131.057228836848, 5892782.0], [132.053815168466, 9945148.0], [162.07652189767, 28278876.0], [166.071447902565, 2131407.0], [176.091961706958, 20359637.0], [177.039595821552, 14107543.0], [186.112644914298, 35742801.0], [187.083534505033, 2872457.0], [202.107788980815, 334102807.0], [203.091631632482, 47452203.0], [203.107437976876, 31819921.0], [204.078652652347, 15905573.0], [205.075050681063, 12835558.0], [209.110379746737, 8896653.0], [218.138865175698, 1509022704.0], [218.151727223505, 14813284.0], [219.139434277936, 162304737.0], [220.135999858668, 122208241.0], [221.140005152944, 9266678.0], [222.11182652092, 5070439.0], [224.133938402791, 5579137.0], [231.086793174909, 17467855.0], [232.082126936244, 4650017.0], [232.099725623874, 5669989.0], [291.150168877686, 853154478.0], [292.157980784891, 403452660.0], [294.155602988375, 31675973.0], [295.156542751759, 3658441.0], [322.14914268189, 3261459.0], [323.007108119393, 35075548.0], [401.984380095051, 5308469.0], [443.139940152175, 432200.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "39", "compound_name": "C025", "retention_time": 220.4, "retention_index": 1588.172043, "peaks_json": [[86.0546034160969, 4233859.0], [98.0546561234615, 5879036.0], [98.0600901779517, 9026381.0], [99.0678953395317, 3983913.0], [101.029104891615, 990685.0], [101.995140172271, 1181568.0], [114.073423022262, 62662130.0], [127.03222555692, 4696514.0], [127.081178438345, 10999132.0], [128.040085859381, 724327.0], [130.060045045821, 3511701.0], [143.06934696188, 19506953.0], [153.060394297876, 3832725.0], [154.992258346541, 18574763.0], [156.034779027088, 4913091.0], [157.089745216771, 178506862.0], [158.089661285724, 20609457.0], [181.079057613068, 5811601.0], [182.969290052984, 13920969.0], [209.098070023574, 2202098.0], [211.000467232136, 118673095.0], [211.107760650974, 15493946.0], [211.99957568137, 9779204.0], [212.117038306675, 3905392.0], [212.997496375256, 7444415.0], [227.03220797037, 13974530.0], [229.011784503816, 11805841.0], [237.016166597947, 11812605.0], [239.055356959183, 6727059.0], [240.050700289777, 3245809.0], [240.058987122192, 2666957.0], [253.047743932437, 8591863.0], [257.113532295932, 37477567.0], [258.097829676371, 104316303.0], [283.061035728532, 1483604.0], [329.15312761282, 16717103.0], [341.207275674194, 849848.0], [342.149108121168, 8368804.0], [343.149777233033, 14251513.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "52", "compound_name": "C015", "retention_time": 235.46, "retention_index": 1656.403509, "peaks_json": [[81.5257171655814, 2342972.0], [116.088989702621, 366927024.0], [117.088566719023, 18779495.0], [117.092247982898, 18608741.0], [118.085751190676, 23496966.0], [125.053035248521, 14136115.0], [132.075896410065, 24306761.0], [132.083778515899, 333711935.0], [132.089601787336, 6373323.0], [133.0728587722, 4553810.0], [133.087207459741, 24346673.0], [134.081033973201, 12128052.0], [140.076335084148, 17890106.0], [142.085157136161, 42269261.0], [143.081040162173, 15954185.0], [144.047595179679, 28255023.0], [159.070534507671, 80444141.0], [160.070519411508, 3549888.0], [161.067881506645, 3548441.0], [162.05799001229, 1293169.0], [169.078970408662, 17221701.0], [174.076337630878, 18631839.0], [190.088324913941, 66324581.0], [190.125274394584, 33897102.0], [199.072442726318, 13117215.0], [202.073511069937, 96350788.0], [204.051039571696, 31718126.0], [211.027422474273, 15347040.0], [227.066888327164, 10205330.0], [228.050593694055, 6971599.0], [230.129433815993, 22675313.0], [231.133869389741, 403614327.0], [233.13059513764, 91994730.0], [234.13482856447, 3513995.0], [238.038440194626, 10702414.0], [239.037391060781, 1905808.0], [240.034854912293, 7657400.0], [242.102443600672, 14934741.0], [244.081901779873, 12468537.0], [245.089202126751, 44768875.0], [252.053950481703, 757229.0], [258.120872110843, 149452229.0], [316.121419149075, 38568672.0], [317.12223565963, 7838937.0], [318.119318279455, 4981470.0], [326.086565186981, 916483.0], [326.108780005433, 171435050.0], [326.117824946546, 2488856.0], [327.10935199278, 40422930.0], [333.147777169734, 16086741.0], [422.166173727523, 2682476.0], [423.167519530481, 10948363.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "119", "compound_name": "C007", "retention_time": 255.61, "retention_index": 1743.632479, "peaks_json": [[74.7662269069405, 28659501.0], [75.0165394537007, 5408289.0], [75.2655505326648, 4908677.0], [78.7739813661436, 5229360.0], [85.0760482452284, 4319555.0], [85.2687580277009, 4315013.0], [89.2764898057007, 16566122.0], [89.2782060538666, 3983713.0], [89.5264619681224, 2672321.0], [96.783784673388, 8099779.0], [101.041713200275, 48886049.0], [102.041281120941, 2174203.0], [115.020972177741, 7215871.0], [119.052038377979, 7917522.0], [136.972071099239, 17080140.0], [151.033807130423, 14926420.0], [154.982575945852, 9596911.0], [164.958667018442, 13730826.0], [166.055671420874, 4951709.0], [178.974200966683, 10155080.0], [180.953525448273, 27142382.0], [180.990025741337, 6341291.0], [181.952867865781, 7869793.0], [182.969329530525, 23307021.0], [192.000421566834, 9112943.0], [192.989918180386, 21827190.0], [192.99778111437, 20801165.0], [193.016544790042, 12470944.0], [193.979653193508, 6913030.0], [195.005686443198, 35570417.0], [196.00493437914, 5265356.0], [196.984750877344, 24453721.0], [197.002488746995, 3118590.0], [198.964265232886, 21423295.0], [210.028921411283, 5615519.0], [210.991145612806, 26675189.0], [211.000507408305, 293063162.0], [211.00515948695, 12209486.0], [211.999398375777, 34586347.0], [212.004861571041, 12406371.0], [212.979805239834, 5609871.0], [212.9975042017, 26197580.0], [213.003978112468, 10831067.0], [225.01612303133, 22333511.0], [225.052797955866, 206057626.0], [226.060565492441, 3389954.0], [227.032302406818, 46629127.0], [227.052799888971, 12772356.0], [228.031372303201, 28605623.0], [229.012120567941, 23810729.0], [229.028836269725, 18833607.0], [241.047341352483, 207906852.0], [242.046565131286, 15825096.0], [254.972846682584, 13531396.0], [255.008483887711, 15342672.0], [256.071141377417, 81909414.0], [268.987902111948, 14254738.0], [269.023065645751, 20126306.0], [283.038975322888, 87835245.0], [283.077223603392, 4240542.0], [284.038765682836, 36332439.0], [284.047847560166, 16876475.0], [285.020856469373, 71628001.0], [285.037117625006, 14819510.0], [286.018722030541, 14289135.0], [287.015806645616, 11277972.0], [298.063602401123, 17817095.0], [298.100712112463, 63986131.0], [299.071055799686, 2128008628.0], [299.103103081617, 14588373.0], [300.071132690599, 357671126.0], [300.095600251131, 11128855.0], [301.067944921725, 214638799.0], [302.066308739279, 27960543.0], [303.063902404178, 11641821.0], [313.08710828569, 37410519.0], [314.094913595715, 111538353.0], [315.102720545797, 468877656.0], [316.102908849083, 85560040.0], [317.098942117172, 45726750.0], [318.100567641456, 7513554.0], [327.066907433148, 12653985.0], [328.110559855461, 95255437.0], [329.108582685471, 12644630.0], [330.106930570537, 10213951.0], [341.081343197731, 276960092.0], [341.11888367427, 11101014.0], [342.082160954159, 54098458.0], [342.127028260288, 21039635.0], [343.076683676259, 26248533.0], [343.125939758345, 5494072.0], [344.079681545077, 3228995.0], [355.096548498127, 5639384.0], [357.053452616687, 770518.0], [357.112852227816, 1419826813.0], [358.114507264212, 308133709.0], [359.109392208617, 135315300.0], [360.10918270164, 21795318.0], [361.106769057519, 2647198.0], [370.121305630407, 77253072.0], [372.117239703046, 7842658.0], [373.090157801307, 154307401.0], [374.090145897151, 40529125.0], [375.086930821141, 14879746.0], [376.088465780235, 3201446.0], [387.141801800076, 194716594.0], [388.14272049295, 54288141.0], [389.121794330345, 51552580.0], [389.139716910748, 26455325.0], [390.122870081354, 15811973.0], [390.14085468152, 4743299.0], [391.117665384179, 7388552.0], [415.13661717973, 18122344.0], [416.13820741755, 5229472.0], [417.134378998117, 2097641.0], [445.147054985178, 149695331.0], [446.149250684875, 44505012.0], [447.142729535056, 21358582.0], [448.145457454299, 5816090.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "31", "compound_name": "C042", "retention_time": 271.39, "retention_index": 1813.489583, "peaks_json": [[73.0496913278189, 28814308.0], [77.1200656369992, 2610968.0], [78.0116637721411, 1903654.0], [82.5993944596822, 2937109.0], [105.14829183878, 6300835.0], [120.052745765447, 1591256.0], [121.04598949235, 6258690.0], [124.163519100232, 5753581.0], [127.06855868316, 6761920.0], [135.077108142192, 4645122.0], [137.941234310306, 5497287.0], [142.085584756459, 19497605.0], [157.11542090916, 241699352.0], [170.234042335997, 4071716.0], [181.149572704242, 5692404.0], [182.074490789042, 9160864.0], [187.102405332504, 3278126.0], [187.108071237175, 8927372.0], [196.08992454356, 4156821.0], [197.0977124259, 4237990.0], [197.177720887346, 10094494.0], [210.069579445585, 4771734.0], [225.092168639625, 12436256.0], [240.135122398135, 10899504.0], [256.1657476594, 171285128.0], [257.168967084637, 18606029.0], [258.162446023868, 14108970.0], [278.291413696853, 3978698.0], [286.414411533465, 4701336.0], [287.113120857513, 14834782.0], [373.20242050704, 7382425.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "133", "compound_name": "C004", "retention_time": 281.14, "retention_index": 1864.270833, "peaks_json": [[73.0442774196692, 43427043.0], [76.7877765636581, 36867611.0], [82.0287764397131, 14403247.0], [84.0264189057457, 44227273.0], [87.0261244420359, 8119251.0], [89.0417212260272, 300309561.0], [90.0413382064351, 20241402.0], [90.0453293598109, 10529116.0], [91.0210449471361, 6002447.0], [91.0574195592591, 77536294.0], [92.0570057716064, 6831570.0], [100.021290957126, 40776047.0], [101.041722098231, 38070287.0], [102.037003084157, 14788815.0], [103.057402645866, 742366453.0], [104.056941844155, 50265736.0], [104.060640427731, 32476058.0], [105.036669173611, 4356477.0], [105.054350992755, 36464664.0], [105.072814053772, 42586321.0], [107.052274593264, 21289591.0], [111.02610348604, 12029133.0], [114.036949079325, 17218401.0], [115.044830373125, 17317329.0], [115.057399403328, 16868654.0], [117.036565950721, 250369120.0], [118.036189570718, 18095275.0], [118.040028705771, 25210706.0], [119.015816266648, 5679009.0], [126.036946884123, 11074836.0], [127.057374364192, 14534823.0], [130.036220392438, 62692526.0], [130.039995757391, 64758855.0], [133.067622940029, 155881977.0], [142.068329871816, 165445429.0], [143.070182252456, 18651954.0], [144.083841374779, 11601770.0], [145.06788275214, 20209322.0], [152.05263386683, 20108742.0], [156.047360880423, 9705058.0], [163.060372867003, 65510626.0], [165.057216241631, 11870122.0], [170.063258457184, 16748280.0], [173.068039789864, 43110036.0], [173.086694269178, 201267523.0], [175.060488740021, 36958850.0], [175.083532346585, 41712896.0], [176.061460287086, 15926551.0], [182.063212995492, 28363578.0], [186.09429568096, 23735661.0], [189.076169715928, 825029623.0], [191.072951063098, 51478583.0], [196.078730622868, 11852501.0], [198.094356625603, 30089811.0], [200.055578733836, 21240668.0], [200.110164270208, 18637146.0], [201.099984383691, 170434790.0], [203.055325630312, 10558307.0], [203.091763731358, 33930527.0], [205.053200643873, 18438847.0], [207.086610369153, 29693365.0], [214.962016695882, 11203354.0], [216.317732137529, 7826622.0], [217.071023488157, 72705727.0], [217.095083420724, 54995937.0], [217.121796787879, 50243146.0], [217.166426338473, 9239645.0], [217.900749229103, 7653546.0], [218.106794379465, 334685948.0], [218.111164744607, 345419754.0], [219.10442246025, 200256816.0], [221.084059323829, 134852300.0], [226.113084127754, 47047242.0], [227.116801955308, 8932805.0], [228.086848745893, 11783707.0], [230.066158666165, 13496526.0], [231.086947416196, 49649794.0], [235.119062770912, 13586188.0], [240.08721243609, 29102373.0], [242.102369579214, 23904129.0], [244.118344303396, 97250619.0], [254.102694408539, 15597106.0], [256.118437672343, 78739849.0], [260.113103825249, 47767703.0], [262.130014540454, 200988583.0], [263.138573404215, 53408535.0], [268.118306919701, 28596285.0], [270.097678093505, 12115606.0], [270.134141208722, 19974347.0], [272.113437044862, 28234289.0], [276.144462665628, 27720147.0], [277.147232129808, 769954256.0], [278.146892922202, 115217293.0], [279.143784551238, 56035231.0], [288.126437112534, 54520275.0], [289.128218919886, 16764007.0], [293.122628474483, 14301867.0], [300.144341828753, 33176785.0], [302.123699256429, 10229334.0], [302.142369213994, 57143899.0], [307.157207611693, 1278188117.0], [308.157842265781, 259423411.0], [309.153358236607, 124942652.0], [310.155034853292, 35092151.0], [313.13794281126, 9929507.0], [319.13837209334, 35159018.0], [328.158116067274, 14357421.0], [330.136513260744, 49905906.0], [331.137963917645, 11826973.0], [332.154553184823, 25824792.0], [333.160508063619, 64490793.0], [334.16898677718, 107798098.0], [335.156265735477, 16470528.0], [335.168937214244, 30819530.0], [342.136313045773, 10306765.0], [344.152591810826, 21798292.0], [350.162009338002, 27136149.0], [351.164342942217, 13379794.0], [358.167933699256, 29617511.0], [364.17811863351, 334806610.0], [365.179941921808, 79125623.0], [366.175689249457, 29985899.0], [376.178658020756, 27285941.0], [377.18063775328, 13348755.0], [390.195061114161, 13993459.0], [432.186649360652, 22112168.0], [433.192400997591, 14756847.0], [464.212596374886, 14461181.0], [465.21501265446, 8807847.0], [466.229037894481, 11598169.0], [522.237414197299, 6572270.0], [554.264791787775, 8367305.0], [555.265568698089, 6612134.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "154", "compound_name": "C002", "retention_time": 290.89, "retention_index": 1915.052083, "peaks_json": [[74.0420834639321, 120682786.0], [80.0494750602472, 12339346.0], [82.0107698705264, 8113847.0], [82.0525502295731, 60894902.0], [82.0651194565621, 69447188.0], [83.0311632951016, 17182147.0], [83.0603552165549, 26106020.0], [85.046840423611, 36500190.0], [86.0420827109742, 437807591.0], [87.0453942386005, 61802493.0], [88.0577103462022, 126672522.0], [92.0526600111699, 12421233.0], [94.0651670460976, 18848709.0], [96.0263813762539, 14381972.0], [97.0468986440212, 15794212.0], [98.0421044995257, 61798780.0], [99.06249129056, 8628267.0], [100.003287517863, 26090881.0], [104.052665196453, 62263260.0], [106.068269556965, 10590759.0], [106.894750634963, 10256492.0], [108.892711554142, 11334123.0], [108.910444165148, 11643908.0], [110.042107118335, 36696327.0], [110.908343397409, 13030309.0], [112.057747931751, 202767274.0], [113.023768186909, 24015489.0], [113.060990726567, 11748906.0], [114.073420371446, 118499512.0], [116.034576517123, 25573830.0], [118.013833408793, 16053275.0], [124.057702695463, 27174358.0], [125.053020535183, 10497273.0], [126.073371777015, 116026001.0], [128.089034552709, 1076874098.0], [129.088615400632, 49671667.0], [129.092275725785, 64644162.0], [130.050240665132, 211482345.0], [130.085929598478, 31261544.0], [131.050293706342, 20915133.0], [132.02961924114, 104192915.0], [132.047128086909, 12094980.0], [132.066113699847, 16131826.0], [136.941688061638, 81146638.0], [138.073445775264, 23634965.0], [138.939710087807, 74853849.0], [139.0686036981, 52754759.0], [139.081144509926, 34483099.0], [140.08899268638, 293228811.0], [141.092347928277, 65071812.0], [146.081595655039, 145607206.0], [147.080815648938, 17595931.0], [151.068736822218, 10434254.0], [153.084293111734, 142395683.0], [154.067420851191, 38774968.0], [154.084420613659, 52714657.0], [154.091894366848, 8040303517.0], [154.099503530777, 38324808.0], [154.104655547101, 443159050.0], [155.091615331178, 372481990.0], [155.099727288506, 1310679140.0], [155.10781250826, 49431503.0], [155.112254523726, 44722686.0], [156.105471106688, 166859587.0], [156.120166450827, 7207510907.0], [156.127862778166, 41072907.0], [157.097093417462, 32026839.0], [157.121496619714, 926586633.0], [158.099385920317, 12616679.0], [158.124946605491, 234352340.0], [160.097096389934, 45502811.0], [164.094075508998, 34423231.0], [165.084107046349, 8145865.0], [166.079422233971, 178017216.0], [166.104685302363, 80292109.0], [167.07871269313, 4507534.0], [167.082828184413, 13060281.0], [167.099713290459, 33540976.0], [168.058648244495, 5700201.0], [168.083785856497, 48614668.0], [170.082445253861, 28135897.0], [170.099553031307, 28093003.0], [174.076517369154, 49839977.0], [174.103640753562, 66052643.0], [174.112663155196, 5611399476.0], [175.112170691358, 833424254.0], [176.109466908977, 366520262.0], [176.115493491049, 47516513.0], [184.09719460417, 42599922.0], [186.112626331526, 117291912.0], [187.108107044473, 22347464.0], [194.0743897508, 8637337.0], [198.113011436307, 16774760.0], [200.128530660802, 474547422.0], [201.076108377723, 46006626.0], [201.127096169995, 52130161.0], [202.071563374098, 11705583.0], [202.125165445139, 33637559.0], [208.08987892552, 12797967.0], [211.10767888855, 43890336.0], [212.12878309912, 45875600.0], [213.13636807691, 35030810.0], [214.107807984073, 285748748.0], [215.091931295473, 234180262.0], [215.110674585538, 36705109.0], [216.104580934199, 20836364.0], [223.108076558568, 11023160.0], [225.123655999268, 36876138.0], [226.13153622958, 230503051.0], [227.13043943876, 10085174.0], [228.123249098843, 71535895.0], [228.159905893646, 362434420.0], [229.161937176139, 38367663.0], [230.11510202532, 1523196176.0], [230.139090546109, 293710971.0], [230.156245628046, 45899538.0], [231.116370377997, 120829979.0], [238.119217265137, 947506152.0], [239.121427840401, 63610601.0], [239.139249070531, 39299143.0], [240.099210617648, 7249600.0], [240.115927718166, 52952233.0], [240.123288794265, 76462964.0], [241.118888018358, 41168985.0], [243.170568177597, 125330108.0], [244.154610797799, 67993804.0], [254.129501750287, 22468081.0], [254.15027250779, 3541758949.0], [254.166344878179, 23375802.0], [255.134464422483, 9943127.0], [255.153455142685, 389823786.0], [255.17059633608, 62094050.0], [256.146875761737, 243800132.0], [257.113547269649, 157019561.0], [257.15089582724, 26466261.0], [267.116330800132, 19910509.0], [272.149988875225, 105632286.0], [273.158421055509, 86183840.0], [274.146840544661, 38353426.0], [302.178660705055, 15925694.0], [304.15803854925, 24147305.0], [313.158276970897, 15473630.0], [317.225363435622, 262506151.0], [318.226361789138, 56804918.0], [319.222337550035, 23286345.0], [328.168552290245, 125300682.0], [329.189024733197, 158066255.0], [338.153719073072, 54058937.0], [339.154593618751, 14921199.0], [356.163893265203, 202635184.0], [357.165536021859, 53046367.0], [358.15756032522, 10878972.0], [371.186890075188, 108573235.0], [372.188435718142, 25975848.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "37", "compound_name": "C032", "retention_time": 293.8, "retention_index": 1930.208333, "peaks_json": [[77.0385700377892, 5323543.0], [97.0284464523265, 17181168.0], [101.057276691524, 24373530.0], [101.061050318588, 23362152.0], [102.0545547641, 18000207.0], [107.049178092153, 5259667.0], [117.056256394175, 19331208.0], [119.049208444226, 6556810.0], [135.062499714989, 46031035.0], [144.053477738533, 13635725.0], [161.041476402708, 11508318.0], [169.079018375922, 18215238.0], [175.055505897625, 9113762.0], [176.052466278487, 24452258.0], [179.052334497828, 3213462.0], [180.090606856118, 23492333.0], [184.087743496986, 9633402.0], [193.067673166181, 17520968.0], [218.07617589558, 9295248.0], [218.090165214098, 45345145.0], [221.102841025724, 24047780.0], [248.091817520042, 9584686.0], [250.071128737698, 39717545.0], [264.123968255395, 30111084.0], [265.103712182846, 7436142.0], [265.107288629308, 75402743.0], [266.111080001919, 24900167.0], [267.086687778924, 32556612.0], [268.129715772248, 30785623.0], [282.159255908762, 17786888.0], [283.154778825553, 21397685.0], [296.160515979017, 12792658.0], [305.105780505281, 19382666.0], [321.153363611387, 47305902.0], [329.141929921441, 15317245.0], [332.158873244121, 13684549.0], [421.207975743072, 24226802.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "33", "compound_name": "C039", "retention_time": 294.04, "retention_index": 1931.458333, "peaks_json": [[70.0371775180723, 9802034.0], [79.0542666937278, 8688980.0], [89.0386794726954, 11620255.0], [91.0542504618771, 30947093.0], [100.057744254947, 496769873.0], [115.054168772455, 6832970.0], [118.065786334856, 15147158.0], [130.031878160532, 72453339.0], [147.02636157237, 5271163.0], [151.05716747583, 7189660.0], [159.094722405838, 132067111.0], [163.096954971874, 92944620.0], [165.073061690929, 21387568.0], [171.047209275619, 17771318.0], [183.083656577519, 22405730.0], [195.094697043323, 12237813.0], [218.102502561969, 5983687580.0], [280.154644213041, 824926354.0], [281.157982765931, 132165993.0], [282.15088194224, 50345725.0], [283.117879745799, 11305583.0], [292.116310171817, 28849929.0], [314.123625565021, 14770799.0], [319.157013077887, 520878103.0], [331.157793066718, 48572665.0], [333.136698745019, 225287147.0], [334.137621195451, 65125521.0], [335.132556913122, 37587085.0], [354.1735334822, 259207371.0], [355.175653733993, 74511530.0], [366.136938125334, 8687761.0], [382.167954545109, 54003502.0], [383.170213072623, 13715188.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "37", "compound_name": "C033", "retention_time": 308.58, "retention_index": 2007.666667, "peaks_json": [[73.531605989471, 771447.0], [88.2802088536002, 2354610.0], [88.2818766644288, 646520.0], [92.0363412263476, 2328206.0], [221.067303451741, 3755641.0], [222.051669040714, 10524048.0], [237.061565171865, 687333.0], [238.083098637492, 8557483.0], [240.062245509132, 10178596.0], [256.093861318806, 17484094.0], [265.057118076144, 9145518.0], [266.058334909219, 1732081.0], [269.101188102132, 9654992.0], [278.101525992935, 22792825.0], [279.072861058162, 5897290.0], [279.108770697625, 36753278.0], [280.081173889904, 6128749.0], [280.107485275548, 8521895.0], [281.087787944372, 4837816.0], [281.105519178582, 9807942.0], [282.091190977393, 3649387.0], [283.084961315329, 15684056.0], [294.132890613133, 55588073.0], [295.103547633807, 43574953.0], [311.081455573088, 1326825.0], [337.096419323323, 6588349.0], [338.09676853852, 13272175.0], [339.09323718716, 999466.0], [353.127560017149, 144550661.0], [354.128795201405, 49424632.0], [355.122537504109, 47330949.0], [370.149102508131, 10849913.0], [371.138589402205, 14600447.0], [372.141582293114, 4502669.0], [411.142649067185, 2314906.0], [412.144697958491, 466093.0], [480.136478938358, 1216442.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "135", "compound_name": "C003", "retention_time": 319.68, "retention_index": 2069.333333, "peaks_json": [[79.7880892478518, 18841042.0], [81.0447736395215, 11849310.0], [82.0287915205732, 8641431.0], [83.049137600019, 33038328.0], [84.0525192390775, 7478871.0], [87.0553285125512, 74200004.0], [89.0417142929142, 74233823.0], [90.0370022508945, 13992895.0], [91.0210436941179, 2390862.0], [93.044785299243, 7452819.0], [94.0525975127288, 10453244.0], [96.0444253536972, 10903036.0], [99.0553397906279, 10231908.0], [105.044808242391, 6408829.0], [107.052294660788, 6242866.0], [109.039650121962, 5568695.0], [110.047462837666, 5061668.0], [111.055323802391, 5873056.0], [112.039298026444, 3965753.0], [112.063146344341, 6515958.0], [113.052882942859, 8276419.0], [113.070935069309, 6091506.0], [116.06489332999, 7651769.0], [117.052272989142, 3424764.0], [119.060398059581, 5015688.0], [123.055298722957, 6914458.0], [126.036934304886, 7725659.0], [127.068555548084, 6308443.0], [129.036692025662, 122379411.0], [129.065799497037, 22459026.0], [129.072869578599, 357742590.0], [129.084157333304, 8540678.0], [130.068355771428, 19512498.0], [130.072660895986, 17001807.0], [130.076400507348, 21643851.0], [131.076042114677, 42394426.0], [132.075235945687, 15098771.0], [132.083789835617, 26794170.0], [137.070988883611, 9859706.0], [138.05493224095, 3165654.0], [139.051175003371, 7069320.0], [141.047778003792, 23946731.0], [141.065923570004, 9330027.0], [142.055705069575, 6974963.0], [144.08382621206, 24138104.0], [152.052612709208, 12445682.0], [153.047862201653, 13551007.0], [153.06050104986, 5683251.0], [154.031798596314, 9702495.0], [154.068135836281, 22462918.0], [155.063488378907, 17345256.0], [157.067778706704, 305000842.0], [157.079041955576, 23421863.0], [158.063049350607, 79873894.0], [158.071192154163, 24230537.0], [158.087223744981, 44233946.0], [159.066220496597, 14412715.0], [159.094678886574, 63040570.0], [167.063455325892, 21288707.0], [169.079013983553, 42107910.0], [170.063237400093, 16300891.0], [175.083575347646, 36260729.0], [178.068296395536, 5176174.0], [179.081486447783, 7029930.0], [180.047488487863, 6887272.0], [181.079036591706, 29074392.0], [182.087014052977, 13760713.0], [182.099591005081, 6217729.0], [184.078890320729, 22831122.0], [185.110259256924, 10498695.0], [186.094277657113, 33629523.0], [191.072955515118, 17861044.0], [194.099507858777, 7280353.0], [195.09471415495, 25188698.0], [196.078795602271, 6238390.0], [196.102396694031, 10925562.0], [199.08955397795, 9152031.0], [201.105247648349, 119861528.0], [201.112359610286, 31839556.0], [205.107609165375, 288674074.0], [206.107497510189, 35502636.0], [207.09499264929, 14009572.0], [207.103984365352, 24028098.0], [209.11035836202, 11298196.0], [210.094325451895, 13575347.0], [211.089848595549, 23856594.0], [212.097009756898, 13775311.0], [213.105228486782, 73929890.0], [219.09527736534, 8505195.0], [221.074300407885, 14508487.0], [225.105533091326, 19016199.0], [233.102475979575, 15389167.0], [242.10246806473, 19687380.0], [242.126657609235, 11066324.0], [243.134206462776, 50646552.0], [244.119452816047, 30022076.0], [245.114820894281, 11088338.0], [254.102870594529, 5350655.0], [255.134441237269, 46732255.0], [269.113908264442, 46534893.0], [270.134437529958, 7090136.0], [271.128972048701, 37425633.0], [273.144669229945, 9722721.0], [274.128730992046, 139451474.0], [275.131908166958, 15282348.0], [284.113416878425, 8739042.0], [284.137011207473, 19427028.0], [301.139887685895, 13069124.0], [303.156554156078, 27321286.0], [309.144715592211, 11863564.0], [315.155169787866, 65230453.0], [319.157101342607, 733557628.0], [320.158352325734, 176280305.0], [321.153241677135, 74811478.0], [322.157191869663, 33601762.0], [327.155355207603, 17725445.0], [333.166397555812, 53890077.0], [334.168322787397, 15415305.0], [360.184205186806, 23337977.0], [374.163526061853, 21552675.0], [399.195205285978, 19867111.0], [401.174241468972, 35504809.0], [417.205717817748, 23250105.0], [417.241711757457, 19573381.0], [418.207654920137, 17403027.0], [418.243205616146, 12152742.0], [475.229231161579, 2756806.0], [489.245871828029, 38098072.0], [490.247019499098, 8845886.0], [491.244269926889, 10775524.0], [523.250368109965, 33514393.0], [579.297280589764, 6860747.0], [595.292757936577, 18386300.0], [596.292128391308, 11382024.0], [597.290217290809, 5672650.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "33", "compound_name": "C040", "retention_time": 321.31, "retention_index": 2078.388889, "peaks_json": [[86.0600682921472, 9381159.0], [95.0603938490297, 15521059.0], [97.0397339680025, 24014067.0], [101.041727191915, 11405177.0], [109.076031398849, 6450381.0], [110.060064337551, 4270169.0], [114.054970932673, 26844038.0], [116.052581648017, 64632103.0], [127.057390248286, 25205024.0], [143.063465628786, 15227989.0], [153.066212511408, 20308902.0], [155.052193908908, 11192129.0], [171.094683162695, 145870739.0], [173.086678279934, 138408757.0], [179.063456376317, 25151325.0], [185.07395505389, 10245677.0], [189.105132424236, 17876612.0], [194.089437340891, 11945652.0], [204.1102479839, 32749740.0], [207.032182874338, 216347643.0], [212.073668395226, 6004502.0], [223.088883694464, 20724810.0], [227.121667702625, 16834252.0], [235.100064731668, 15241152.0], [243.114688975684, 96867894.0], [255.11588382923, 27970144.0], [259.141882711861, 14063033.0], [260.113279665034, 10908440.0], [285.144932643761, 43021732.0], [286.128932061527, 13523103.0], [286.148425364417, 16693436.0], [313.139639980503, 6608351.0], [375.195189950703, 13408933.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "31", "compound_name": "C043", "retention_time": 322.55, "retention_index": 2085.277778, "peaks_json": [[156.059933874872, 8912861.0], [177.039648677453, 4799821.0], [181.115563600531, 7195900.0], [193.09487906926, 15763835.0], [200.09747430305, 23843031.0], [231.116037759149, 39959069.0], [271.118058631062, 26038024.0], [280.166266545075, 7691084.0], [289.110428902479, 16656379.0], [320.145969537816, 211414148.0], [322.141612926358, 22208031.0], [331.157608063169, 11160482.0], [353.091465715207, 23781118.0], [366.135657911069, 13102339.0], [367.143453851581, 69977117.0], [379.161056373234, 27830735.0], [382.168034222366, 63631531.0], [383.168988095274, 19107154.0], [384.162965662993, 9508332.0], [394.178333716989, 15610593.0], [419.192353431449, 38878069.0], [420.193524293788, 20283156.0], [442.162856005418, 77198856.0], [443.158896747995, 35519451.0], [455.178042324859, 9719421.0], [456.186266752889, 95734993.0], [457.187818940189, 37674463.0], [458.182648048279, 18615642.0], [507.225806261072, 36709055.0], [508.226752580767, 23206243.0], [509.224447477455, 20751399.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "14", "compound_name": "C106", "retention_time": 327.31, "retention_index": 2113.024691, "peaks_json": [[107.060453875425, 16786624.0], [108.031759954569, 1145857.0], [126.078753273933, 6569465.0], [140.106992964576, 9610555.0], [223.16234404227, 2833124.0], [315.179147857279, 10357531.0], [342.191499357712, 22669547.0], [343.195452147673, 11955585.0], [352.14363537673, 164050830.0], [353.195131688136, 9878669.0], [412.227603861564, 2097760.0], [431.14909170791, 2788721.0], [431.256719028879, 8035505.0], [471.251586123075, 1314345.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "28", "compound_name": "C048", "retention_time": 332.6, "retention_index": 2145.679012, "peaks_json": [[72.5340064435056, 602653.0], [81.5458075142691, 748715.0], [132.549815754799, 692988.0], [170.086332975955, 14785949.0], [209.146835381513, 5815023.0], [249.09266209649, 6128782.0], [265.10006445182, 42029006.0], [280.122070170931, 10233102.0], [298.129092428406, 4634830.0], [312.192410839247, 3728981.0], [326.189386870785, 60628380.0], [365.164412462921, 15415134.0], [380.187494204804, 6008176.0], [381.19028863997, 4661698.0], [389.247712861929, 1064591.0], [389.265859120232, 2982934.0], [390.266611167546, 1275499.0], [401.210234296709, 11323028.0], [402.208423769061, 9147276.0], [407.175441272852, 9382473.0], [428.20358106623, 17386556.0], [429.204289307621, 8328453.0], [430.199491300068, 7298945.0], [463.284669340964, 6008338.0], [477.244130747149, 11018691.0], [478.247323567868, 8304980.0], [479.242460163612, 13437070.0], [568.243094623967, 1152688.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "37", "compound_name": "C031", "retention_time": 343.13, "retention_index": 2209.611111, "peaks_json": [[72.7865025490946, 3119452.0], [84.0570125020815, 10351640.0], [96.0569661170095, 2101245.0], [96.0933491830713, 8713172.0], [115.05421543577, 2196595.0], [129.056845534746, 17608689.0], [130.066123207302, 20961857.0], [143.031168061935, 1238230.0], [156.02646872089, 2359707.0], [170.041790350486, 9668481.0], [182.042138540521, 1578868.0], [187.081147591519, 10230195.0], [190.104681372046, 18745425.0], [191.10831419311, 24334094.0], [198.071978866131, 4511635.0], [199.081355814471, 1538475.0], [200.085103935158, 378722.0], [200.089020900464, 36174698.0], [202.09361267595, 12120104.0], [202.104399178954, 1496153674.0], [202.123405237656, 6884529.0], [203.108034494641, 185788584.0], [204.112019482859, 10298841.0], [228.031146874981, 17202036.0], [291.150224848427, 252295104.0], [292.14944436683, 42884849.0], [303.171143784156, 22701791.0], [315.135057127894, 26685169.0], [339.271102342351, 5201728.0], [340.274555519105, 1187572.0], [357.281508371165, 1404552.0], [378.173284553302, 10451091.0], [378.191794242698, 7062388.0], [386.21095819071, 8210209.0], [405.185483504135, 9722900.0], [408.094303631496, 1224219.0], [415.227090004689, 8222201.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "43", "compound_name": "C023", "retention_time": 350.31, "retention_index": 2249.5, "peaks_json": [[77.7885574396821, 1590119.0], [124.075788278623, 5681187.0], [125.083506885518, 5177663.0], [144.047612810238, 5133252.0], [166.073706194287, 3707793.0], [181.079090288901, 19322318.0], [195.094738008829, 17210348.0], [197.110298763064, 33071661.0], [198.113793195862, 4728406.0], [209.074856013102, 30425501.0], [222.081884374246, 20934434.0], [222.105547760039, 34080322.0], [225.105381556765, 43875541.0], [226.10999825976, 5271837.0], [236.085093344827, 5629641.0], [250.100377911659, 17847527.0], [252.027456629912, 1280764.0], [268.058077173001, 804408.0], [284.089633213583, 23032355.0], [294.104467454403, 17022037.0], [296.089123702051, 15944328.0], [308.089752425178, 1381989.0], [311.160339268322, 110100448.0], [312.162791273021, 14416832.0], [322.104907894833, 3119179.0], [324.066773859332, 589405.0], [336.155480659395, 24224181.0], [337.163122984553, 16293373.0], [340.097839296447, 2734342.0], [340.149205503343, 18352504.0], [341.152768689947, 10213101.0], [356.129478542785, 45440125.0], [368.092935453573, 2180163.0], [371.129225115983, 18114648.0], [372.129927984702, 7143897.0], [386.103116306562, 1141137.0], [426.135464427951, 3630137.0], [458.143591165157, 3108388.0], [459.144017929584, 899107.0], [502.204686596231, 8626039.0], [504.203250053874, 3671689.0], [604.221538169222, 1054387.0], [605.223365106083, 750123.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "52", "compound_name": "C017", "retention_time": 363.28, "retention_index": 2321.555556, "peaks_json": [[71.5249297468395, 246824.0], [72.0444156740603, 1726774.0], [96.0444072131039, 11266100.0], [112.039308708706, 6790422.0], [113.047087267754, 595753.0], [138.054901673707, 1710118.0], [152.034126557822, 21633027.0], [156.023701807881, 1967786.0], [160.039220578349, 32923367.0], [164.034044369769, 499581.0], [166.050528490317, 6718530.0], [168.059981182251, 4640395.0], [178.04953633373, 8240390.0], [186.094306390545, 25321594.0], [187.097681648484, 6160124.0], [199.065318185637, 8233103.0], [200.04959610159, 6582750.0], [207.047215024998, 11624832.0], [209.062482948667, 4620342.0], [228.104835108508, 12976891.0], [234.058024007269, 4152098.0], [235.041774349505, 9911154.0], [236.073540813578, 3485184.0], [238.053507699979, 3142392.0], [242.114336943818, 20725836.0], [251.073039314037, 4069211.0], [252.068681412175, 4503979.0], [262.106485915524, 7277480.0], [263.108393668682, 3276005.0], [270.073861516055, 5128172.0], [283.082109287145, 12423548.0], [286.104988585487, 39154375.0], [287.107464137544, 10058759.0], [294.079077738347, 832223.0], [302.111577044952, 2758207.0], [324.10782685991, 1874408.0], [325.091831782177, 2035733.0], [333.122988617868, 4182643.0], [339.155423098214, 20744911.0], [349.103055195824, 238665.0], [366.118429355055, 3199120.0], [374.14466736748, 4720531.0], [384.128590697433, 3181947.0], [397.131397320935, 5250056.0], [411.169866084604, 1673162.0], [462.216349668248, 6932026.0], [474.17880037619, 2245645.0], [475.181385923857, 2942038.0], [481.194310772398, 481103.0], [564.229867412985, 1096065.0], [565.232671046918, 455344.0], [566.230541338632, 549961.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "36", "compound_name": "C035", "retention_time": 419.04, "retention_index": 2687.619048, "peaks_json": [[95.0603974165688, 32407725.0], [96.0682831727683, 18886041.0], [109.076038591831, 7982766.0], [188.128421865281, 16057927.0], [195.094898298977, 19148777.0], [199.126238521047, 6978513.0], [204.099626323395, 456431665.0], [205.098899425485, 31710600.0], [207.131269678805, 1766648.0], [208.102696883827, 8646753.0], [209.110448313553, 15791517.0], [219.094951156149, 7933252.0], [222.118247897013, 9312287.0], [224.121505558916, 9523093.0], [227.127097239983, 9458739.0], [233.110208428279, 8712578.0], [235.126196735619, 11049396.0], [243.122924475103, 38841337.0], [245.066317789903, 31579845.0], [262.137112258936, 6121680.0], [271.118026464116, 33196335.0], [323.184126924107, 11429234.0], [331.157780054126, 26531872.0], [361.168017007879, 75479202.0], [362.169988150521, 20893295.0], [363.164412931753, 17536320.0], [404.173578579216, 14430179.0], [448.200200932766, 16691765.0], [449.202614049514, 12609750.0], [526.301181556855, 5373746.0], [528.299310062466, 5674753.0], [606.30762070488, 4480742.0], [607.310524726956, 5466162.0], [621.33034309982, 10593067.0], [622.333291642746, 5309767.0], [623.329947150646, 3299604.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "28", "compound_name": "C047", "retention_time": 422.18, "retention_index": 2713.859649, "peaks_json": [[84.0808191171686, 103468958.0], [88.0577475337021, 8848518.0], [98.0964571576452, 16061374.0], [99.0998078996579, 2174349.0], [100.00327941202, 7260138.0], [112.112091323483, 16111434.0], [118.104687668833, 2169177.0], [139.068634728094, 7008898.0], [155.107952200175, 30701320.0], [155.112350628434, 8291470.0], [183.13107483676, 16644478.0], [185.146721109425, 3122275.0], [197.146708574463, 2805993.0], [203.139197668849, 3424101.0], [215.140027552841, 9165781.0], [229.155358701312, 22347634.0], [244.178463814469, 1523884.0], [257.186632571696, 16541112.0], [258.189911048901, 4297129.0], [271.201952016643, 4903824.0], [273.217586753219, 5116647.0], [301.194683298178, 5009860.0], [372.267671753689, 7130700.0], [373.175782428382, 9590811.0], [374.181671825121, 13597700.0], [388.299098027846, 1856218.0], [547.389445054236, 2088026.0], [548.391059375424, 1164631.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "40", "compound_name": "C024", "retention_time": 424.04, "retention_index": 2730.175439, "peaks_json": [[82.0651263569676, 25308880.0], [92.9923118680449, 16012167.0], [94.0651723611115, 18262450.0], [106.894778739843, 8499083.0], [108.892755028855, 10025072.0], [108.910464238813, 10018665.0], [110.042100519649, 5719833.0], [110.908368345928, 10546721.0], [113.065488251705, 3653171.0], [146.117107655767, 32728599.0], [154.068046860701, 10256673.0], [167.099734800349, 27569474.0], [174.10381124341, 10875667.0], [174.112715553449, 1374226795.0], [175.112210626881, 186301499.0], [176.109484907921, 77341701.0], [176.115627055979, 11947090.0], [183.14363558598, 3122862.0], [198.113272140702, 5672910.0], [202.14398863116, 5224970.0], [211.162373182354, 3984101.0], [226.113237521737, 8140673.0], [237.141986562463, 8791332.0], [239.157252324119, 6947219.0], [256.118482093067, 12826496.0], [269.1682924135, 14348202.0], [288.144510500905, 47092313.0], [289.147739066377, 14621715.0], [383.181393903392, 36640225.0], [384.184939233516, 13794476.0], [415.190604017868, 5365814.0], [416.191186535682, 4499496.0], [440.221484659875, 8682110.0], [444.228496623713, 32384256.0], [445.230540241054, 13763485.0], [482.218855944403, 8976329.0], [530.271895174229, 23060424.0], [531.272877641484, 12909294.0], [532.269866294195, 6721522.0], [545.295284438011, 6399860.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "43", "compound_name": "C022", "retention_time": 424.58, "retention_index": 2734.912281, "peaks_json": [[81.0573376366625, 3562488.0], [94.9892845847694, 3674630.0], [104.052672604488, 21418307.0], [110.096434596163, 9969661.0], [114.073428499901, 155475232.0], [116.089026787899, 1574885266.0], [117.088575456065, 70784735.0], [118.085795569372, 34843255.0], [129.096900718872, 103842083.0], [130.096424956022, 3537439.0], [130.104732313687, 128212693.0], [131.104195171215, 4285997.0], [131.108106912226, 5547407.0], [141.096739267978, 4815919.0], [142.104767574255, 509329028.0], [143.108017488306, 39968261.0], [144.120327874097, 2393485501.0], [145.12173923044, 77539295.0], [146.123009722424, 16238684.0], [152.088973772447, 5357544.0], [154.104708801686, 63215785.0], [156.120247878266, 418910163.0], [160.097244503421, 583186312.0], [161.096687688088, 73127265.0], [162.094031165753, 41078258.0], [170.08258812398, 13533638.0], [172.0972937679, 688687598.0], [172.132676016457, 3677741.0], [173.097351471245, 93145255.0], [182.13592579777, 10898812.0], [186.112685146004, 83531516.0], [201.136154093747, 101891375.0], [202.135625702837, 7645841.0], [203.133082621727, 6458697.0], [269.186400344032, 4397744.0], [287.179115764836, 8122367.0], [299.233271021225, 12118602.0], [303.209981393679, 17356689.0], [329.225591576827, 39029170.0], [330.227101851677, 22295674.0], [331.221579609236, 22559073.0], [346.258691633891, 7261684.0], [347.253540501442, 2643142.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "37", "compound_name": "C030", "retention_time": 429.44, "retention_index": 2777.54386, "peaks_json": [[78.7740531759659, 645618.0], [79.5357286288103, 801248.0], [81.0335514238126, 13297955.0], [115.292633558058, 424452.0], [225.016197747059, 652487.0], [230.078810032037, 4830561.0], [255.086554559247, 10405199.0], [315.102721812664, 44899033.0], [316.102389737487, 8795064.0], [317.081716363089, 7692971.0], [317.141985119681, 6662863.0], [318.082488852615, 717401.0], [319.078790440608, 1439712.0], [342.149036618437, 10085625.0], [343.15728471608, 11595391.0], [345.13655980155, 8350972.0], [371.129441802782, 9740712.0], [372.129827086617, 2220080.0], [385.108311678976, 1210089.0], [386.134294504807, 3000813.0], [391.117143776424, 1641688.0], [422.115869133579, 1065019.0], [423.123156299875, 1273668.0], [430.15356607848, 5088240.0], [445.147122221048, 24141183.0], [446.149390657122, 10155114.0], [447.142657769277, 8046928.0], [448.145703168269, 630739.0], [457.148443398341, 594920.0], [461.169944823223, 2623695.0], [461.178812403343, 52320696.0], [462.180517288488, 18531358.0], [463.176454840769, 7765411.0], [464.17694772706, 3514790.0], [533.219885049753, 5925076.0], [537.196467484454, 1477548.0], [616.232702617502, 612011.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "33", "compound_name": "C038", "retention_time": 442.98, "retention_index": 2907.222222, "peaks_json": [[99.0804884227928, 3200739.0], [106.065225480003, 8906112.0], [117.07012981231, 22591795.0], [118.065215169466, 8817869.0], [128.062047037701, 6952364.0], [143.088680889014, 22230277.0], [148.075647089784, 7462412.0], [167.088723643923, 7473684.0], [169.104319112695, 10907533.0], [170.108122394932, 1128824.0], [185.095395837561, 3577942.0], [185.132380916644, 3362634.0], [193.104078598795, 4431494.0], [211.111807798743, 8977996.0], [211.148156111988, 6752012.0], [212.110165228441, 6784988.0], [226.089535059062, 15185348.0], [233.102515965042, 7940032.0], [255.122979031483, 7906659.0], [261.167212087518, 1694859.0], [273.167378839384, 3167347.0], [292.172909927809, 2141806.0], [351.217488143476, 2845076.0], [392.214532169021, 2391046.0], [393.227141019897, 5900852.0], [460.283095533751, 1163129.0], [481.262106443751, 6423818.0], [482.264034187953, 2330060.0], [484.280021734427, 3011739.0], [552.348366341111, 2284701.0], [566.351974463013, 2747288.0], [567.27727231121, 4861778.0], [568.279454709462, 3420002.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "38", "compound_name": "C026", "retention_time": 466.68, "retention_index": 3130.526316, "peaks_json": [[136.039304645197, 22701241.0], [139.038996520846, 745717.0], [159.047273175015, 8890554.0], [162.054978603596, 570773.0], [167.033840626288, 6408534.0], [187.078483525238, 4990846.0], [192.066380296325, 8265523.0], [196.060509740673, 12112124.0], [208.060638207996, 5353250.0], [227.073605801185, 7713301.0], [234.074893224332, 14841417.0], [235.07936789149, 937541.0], [259.141764658932, 22735857.0], [270.115652387086, 17104463.0], [298.110609077946, 33064195.0], [299.113567689431, 8775380.0], [300.144316983652, 34040196.0], [310.11043214709, 4131584.0], [324.12633578117, 15927030.0], [358.149702869035, 13042085.0], [376.161028159043, 7153436.0], [414.176139400716, 9074555.0], [415.178595464901, 6276356.0], [443.184966351151, 1475104.0], [478.210856498545, 18468268.0], [502.419688454427, 603309.0], [504.209456792547, 329424.0], [504.22591790075, 14337099.0], [505.229611771036, 9594940.0], [506.224401680961, 4137829.0], [552.266802257116, 6209498.0], [578.247193943156, 1696639.0], [579.248662341027, 926190.0], [594.27700383899, 4948544.0], [595.281245956406, 5439786.0], [608.312095522762, 2270125.0], [627.308707841513, 2019744.0], [684.329277730748, 2352283.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "131", "compound_name": "C005", "retention_time": 470.86, "retention_index": 3167.192982, "peaks_json": [[71.0855421479009, 5231278.0], [77.0385664511503, 17152253.0], [82.0732634362063, 9054909.0], [82.3283746811685, 1196631.0], [88.3283941477269, 1028014.0], [91.0542569755102, 85402696.0], [92.057636778598, 7355697.0], [92.08419302531, 1132732.0], [94.0733070011291, 3889576.0], [108.08883876221, 4337453.0], [108.09331080561, 5382482.0], [110.104557499963, 3684338.0], [120.088927025685, 5840462.0], [120.093363991862, 18136057.0], [121.09700673659, 1481503.0], [122.104467455438, 6342814.0], [122.109007817844, 5501422.0], [129.072703863173, 165347599.0], [130.072766970682, 8011610.0], [130.076487415793, 7214640.0], [132.093332978219, 9521817.0], [134.104632630405, 4460893.0], [136.120209954776, 3822389.0], [136.124634436885, 1961464.0], [137.132483969006, 11512690.0], [138.135748313291, 1167964.0], [146.104336778046, 9451302.0], [146.10895874309, 9625734.0], [148.124535089325, 8543753.0], [149.13252530075, 23335319.0], [150.135578678231, 3366619.0], [151.147979664568, 6653472.0], [157.10102000482, 20469233.0], [159.116757656893, 51375551.0], [160.124577046282, 25802247.0], [161.132408952607, 30671465.0], [162.135832350855, 5512666.0], [162.140260203304, 5791727.0], [163.147965907767, 29954453.0], [164.151233259397, 5771386.0], [165.163369242261, 5318399.0], [169.104410526453, 8062623.0], [171.116827012348, 18246416.0], [173.132450599756, 25484464.0], [174.138185081777, 9689089.0], [175.148155219678, 15800437.0], [176.15153622842, 2909924.0], [177.163609702921, 14021529.0], [178.166602029859, 2005736.0], [179.178718089774, 4578526.0], [185.13242973467, 14730920.0], [186.140223452716, 2426501.0], [187.147936033357, 12024278.0], [188.152967971112, 2450425.0], [189.163587703438, 14828774.0], [190.166699474079, 2753204.0], [191.179353688003, 9287015.0], [192.182618296882, 1468952.0], [193.195126791908, 6291696.0], [199.148125910147, 17515810.0], [200.155899410209, 5929850.0], [201.163606372509, 16373494.0], [202.166963586276, 2963997.0], [203.179597701892, 25899263.0], [204.18285719336, 4724938.0], [205.195196169602, 8800208.0], [206.202938133338, 4573220.0], [207.209932530154, 4634568.0], [213.163606081894, 27771946.0], [214.166941808588, 7248493.0], [214.172003388011, 2560619.0], [215.179278703734, 15579899.0], [216.182607084588, 2806267.0], [217.19503711512, 22623441.0], [218.197999976334, 4283364.0], [219.210613084576, 17835045.0], [220.213542545681, 3107974.0], [221.22585465571, 1112010.0], [227.179184150695, 10266249.0], [229.195092245233, 8479599.0], [230.198520405678, 1512297.0], [231.209855103064, 6631668.0], [232.213536523501, 1154923.0], [233.225592367444, 20781341.0], [234.229302168729, 3671518.0], [241.195034760735, 7453795.0], [245.226162187032, 10987311.0], [246.233759914797, 3928238.0], [247.241903470725, 34088599.0], [248.245559155714, 7136408.0], [255.210974513013, 52501395.0], [256.213852907184, 11854021.0], [259.242308351489, 14234632.0], [260.250198864262, 3651020.0], [261.258138270148, 1401051.0], [269.22650899089, 1870329.0], [273.257550597912, 10507133.0], [274.265991951803, 2894052.0], [275.273489793873, 9588486.0], [276.276406531617, 1902902.0], [285.257454346804, 1168905.0], [287.273437026002, 1780360.0], [290.205978284428, 3403602.0], [291.214287296408, 3280585.0], [299.273490922892, 3083859.0], [301.288738927544, 12588147.0], [302.291964727734, 2839173.0], [313.288908703295, 4682652.0], [325.288562601968, 3791998.0], [326.296976016767, 10070070.0], [328.312060049446, 31304469.0], [329.320206601031, 103557452.0], [330.323340895114, 33413403.0], [331.326525286967, 4234508.0], [339.3045672974, 13077766.0], [340.312371786765, 8034300.0], [341.315200175342, 2483611.0], [342.327498389436, 2394411.0], [346.263737151805, 1026815.0], [354.32383876836, 21123999.0], [367.335904659768, 5021631.0], [368.34317293615, 92837071.0], [369.347017588821, 32248471.0], [370.350561179242, 4967588.0], [425.359787963844, 1281367.0], [429.354633109529, 1368500.0], [443.370317749092, 18463087.0], [444.37413582235, 6464131.0], [458.394395914106, 33036024.0], [459.396960465854, 12742119.0], [460.400687283673, 1861667.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "36", "compound_name": "C034", "retention_time": 472.04, "retention_index": 3177.54386, "peaks_json": [[79.054276509157, 50410573.0], [79.9256271001622, 36323371.0], [81.0699028490817, 65792852.0], [81.9236143390691, 35303738.0], [83.0855197742773, 18108705.0], [93.0699125441727, 55534987.0], [94.0777641868923, 7428152.0], [95.0491703642809, 3995554.0], [95.0855228641286, 86321279.0], [97.1012304653706, 14710484.0], [105.069966409147, 82496797.0], [106.073243719929, 8197837.0], [106.077731236607, 8811881.0], [109.101180470828, 48620387.0], [111.116884954921, 13068754.0], [115.054173067603, 18587691.0], [117.069989480068, 42990806.0], [118.077691617587, 9087869.0], [119.085572568403, 74987843.0], [123.11679448774, 26328027.0], [128.061976196738, 11577519.0], [131.085646471898, 48783281.0], [133.1012370695, 52201958.0], [135.116884989063, 43702141.0], [143.085500237204, 39176611.0], [145.101085467268, 86974867.0], [147.116848701127, 45103339.0], [154.078965344867, 10956674.0], [158.107366995179, 10730788.0], [166.072565291926, 4763479.0], [181.103947567113, 6771507.0], [257.226481917835, 3067305.0], [271.24217886118, 1666197.0], [327.30434938533, 8322688.0], [445.38549209862, 886812.0], [456.378147711695, 1982267.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "28", "compound_name": "C046", "retention_time": 473.25, "retention_index": 3188.157895, "peaks_json": [[169.091814824045, 15401811.0], [181.055328401712, 7488355.0], [181.067404235639, 10688882.0], [224.0738886392, 10720860.0], [243.122997622351, 82545248.0], [250.089657359438, 11357700.0], [254.084524085365, 19125123.0], [255.087579796205, 6979457.0], [270.134154286255, 10720655.0], [292.1001454618, 9510818.0], [317.141993943707, 6884769.0], [323.112474020727, 5931066.0], [340.139652175563, 6005615.0], [356.134491294237, 22977941.0], [382.15043389183, 23731272.0], [402.194149068429, 11077599.0], [472.200233326038, 12359994.0], [473.201914910151, 8470607.0], [562.252270006814, 19690025.0], [563.252100037042, 8694890.0], [609.314457944314, 1306961.0], [628.305877521448, 1867711.0], [636.271611633537, 2746784.0], [637.272297794106, 1540253.0], [652.303888309006, 6730465.0], [653.306439891693, 3895432.0], [654.302726532633, 876671.0], [666.319802928903, 1899563.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "35", "compound_name": "C036", "retention_time": 475.39, "retention_index": 3206.269841, "peaks_json": [[107.085516154551, 9483947.0], [121.101152855244, 10618347.0], [145.085572412304, 8259660.0], [179.05223246647, 6363569.0], [197.086498039355, 17329105.0], [230.078829355435, 6684386.0], [251.037265753883, 34549444.0], [254.198163028426, 7344596.0], [267.210625620691, 772644.0], [269.168361439502, 5940302.0], [271.118092199178, 63188229.0], [281.226188330672, 1420828.0], [282.234387687099, 1523339.0], [326.965485885604, 32638471.0], [329.141579694069, 7241551.0], [338.123672322283, 2935042.0], [341.017166438337, 179645236.0], [343.244425613751, 3330598.0], [344.247836580119, 12333391.0], [351.304108530897, 3416820.0], [352.307926065663, 1042419.0], [366.32751353275, 1426870.0], [372.284344328841, 936678.0], [385.023014471137, 16619837.0], [387.002440614842, 40889160.0], [387.071811234133, 47441240.0], [399.075385167548, 11818432.0], [399.32843302461, 2121975.0], [401.053626852815, 143645547.0], [417.103726002997, 29001031.0], [461.090278099879, 64865175.0], [491.122509223354, 28003209.0], [535.109167132583, 30457185.0], [623.183374016273, 39315704.0], [639.37155606433, 1716606.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "38", "compound_name": "C027", "retention_time": 553.98, "retention_index": 3689.428571, "peaks_json": [[77.8176745906921, 1105498.0], [78.0684636990198, 96306.0], [82.0732795848055, 9728206.0], [83.0855186685394, 3813751.0], [84.0570203051836, 24187326.0], [96.0889137639502, 13565062.0], [110.104528290505, 4331643.0], [125.132499434281, 9242936.0], [137.132564763949, 12643663.0], [151.148014765965, 272037.0], [165.163722354008, 6773696.0], [221.225726286574, 177335.0], [239.094687744633, 26374355.0], [241.091546207015, 2365852.0], [252.267876882654, 725613.0], [264.267689650579, 609854.0], [279.071777922903, 14927474.0], [280.263490027391, 3433705.0], [281.26667063529, 618451.0], [283.245428279181, 11477561.0], [295.103228182222, 8954116.0], [309.260963609748, 3057013.0], [310.263897463589, 2019257.0], [311.254766620926, 552885.0], [311.276719257874, 66644267.0], [311.297431981013, 382907.0], [312.280109979739, 15093727.0], [313.273076732248, 5643033.0], [313.282260329117, 7566843.0], [314.276738618869, 3451603.0], [338.287235073685, 2209958.0], [339.29029588596, 4425253.0], [352.302761596925, 3169411.0], [380.297965788857, 180319.0], [408.329164396672, 436036.0], [503.107984232703, 8240469.0], [576.519464198185, 921322.0], [577.52028426797, 362736.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "11", "compound_name": "C120", "retention_time": 685.09, "retention_index": 4126.458333, "peaks_json": [[75.0229692071453, 2301993.0], [93.0698779063908, 1663778.0], [103.054293606216, 15510427.0], [105.03356058112, 2066627.0], [107.049209583129, 2707336.0], [117.070003671357, 12306337.0], [131.085664276014, 3224819.0], [151.057109467382, 1307911.0], [152.061836547775, 1997804.0], [165.069686482543, 3244386.0], [167.085333294048, 2425647.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "37", "compound_name": "C028", "retention_time": 686.64, "retention_index": 4131.071429, "peaks_json": [[77.0385523178361, 7668362.0], [78.0464678776025, 17319313.0], [79.0542606689319, 2904348.0], [88.9510113857997, 2439712.0], [89.0385704861689, 3355834.0], [92.057660976223, 2879321.0], [95.0491811761544, 1998774.0], [102.04646725429, 3400914.0], [105.069957582721, 5675971.0], [115.054182654207, 9716653.0], [118.077720405861, 5394116.0], [128.061981218478, 4093835.0], [137.008549033237, 5914490.0], [138.987684351396, 2553780.0], [141.069849381195, 2749159.0], [153.003209528696, 5025385.0], [153.069742444283, 2210223.0], [155.085611606336, 1761830.0], [161.077981144155, 2605379.0], [169.034685505322, 4162150.0], [185.092175287606, 1912104.0], [192.008016238982, 1261671.0], [193.016675702985, 7164164.0], [194.99573281518, 18486379.0], [196.975032053094, 14363577.0], [208.101122598463, 2611232.0], [208.105724404211, 4517486.0], [209.081187187617, 10329646.0], [225.042800158645, 335927310.0], [225.075711292344, 4851132.0], [227.022154115241, 61980398.0], [229.001495256691, 15378341.0], [254.999091183823, 2546060.0], [283.030754349748, 30753432.0], [285.027184878933, 4699884.0], [359.167478739011, 3613836.0], [429.088685133481, 14549168.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "28", "compound_name": "C045", "retention_time": 687.16, "retention_index": 4132.619048, "peaks_json": [[105.999073433196, 1775283.0], [160.953991092503, 1226737.0], [177.984755523284, 1479527.0], [180.00042964013, 1385258.0], [180.943758608915, 2947399.0], [180.961381219577, 1317069.0], [195.995454001979, 3008113.0], [196.992752093539, 2120075.0], [197.974508055988, 2732236.0], [198.95441899853, 1451189.0], [212.970014961884, 2160212.0], [213.006147303489, 2386663.0], [214.98560992714, 3498027.0], [220.957069324217, 1204344.0], [222.936453968368, 1331807.0], [229.019119616188, 6915685.0], [230.00074243328, 2982993.0], [236.98832473252, 1185682.0], [240.946899738586, 2559944.0], [253.982966844011, 1811236.0], [269.977845781938, 2553313.0], [270.975426915952, 1846637.0], [270.993770069105, 3843846.0], [297.079403794841, 2265634.0], [298.934550867121, 1902191.0], [328.980928284848, 2078425.0], [330.960641905517, 2496978.0], [372.953096157169, 1698848.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "50", "compound_name": "C018", "retention_time": 687.52, "retention_index": 4133.690476, "peaks_json": [[74.7638980336922, 1315359.0], [92.0621253034594, 11206795.0], [96.0041781292944, 2402236.0], [96.9938357952532, 2816247.0], [142.949133200664, 1632731.0], [146.07253965804, 5600562.0], [146.938422598673, 3339085.0], [147.080066384351, 3363357.0], [156.093186007163, 2830628.0], [164.949030139958, 6260392.0], [178.964482148007, 15193545.0], [193.979588455388, 3340202.0], [194.977060323591, 1971786.0], [203.000954298774, 1743787.0], [209.011554808631, 115823584.0], [209.029113642814, 19239207.0], [210.01053536351, 13525043.0], [210.02856105016, 2845220.0], [210.990970491228, 26624333.0], [211.00836812627, 11453500.0], [211.990172506941, 3030372.0], [223.027138632897, 5388498.0], [226.041539764125, 55568400.0], [227.039590062704, 30315831.0], [228.021238834046, 8540695.0], [236.952057886642, 1637840.0], [238.967668016334, 4121826.0], [239.004151623349, 3285037.0], [254.962852894029, 7306850.0], [265.020169474237, 42733124.0], [266.019164029332, 8639027.0], [269.014505230573, 2878028.0], [281.051364215883, 177490258.0], [282.049803555434, 38689430.0], [284.029739945336, 7339074.0], [285.009414657485, 21693770.0], [286.009062250596, 5316029.0], [287.006757898035, 4613451.0], [312.950339368404, 2870255.0], [312.986211377174, 2448284.0], [313.019993142226, 1479514.0], [326.982724315442, 4863722.0], [344.975776862771, 10267994.0], [345.976092174038, 3016933.0], [346.046486912175, 1754291.0], [346.973191534072, 1590963.0], [382.97408022551, 1514772.0], [386.969422084375, 2096957.0], [402.964369782575, 1172149.0], [493.152823320977, 2513229.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "57", "compound_name": "C012", "retention_time": 687.83, "retention_index": 4134.613095, "peaks_json": [[78.0419846383593, 1742200.0], [79.0497716096318, 1893817.0], [85.0284186196566, 2191757.0], [121.046741626167, 6162741.0], [142.078087888737, 3381352.0], [192.997735629267, 9539743.0], [195.029110650825, 3772846.0], [205.016711322548, 5926636.0], [207.066696618797, 3714385.0], [209.098935410027, 6173585.0], [213.05754958053, 13341991.0], [219.06802937228, 2601724.0], [253.016653119059, 43935840.0], [269.047850642358, 4644691.0], [271.027137265637, 6759639.0], [281.085992168442, 2140320.0], [284.047997947258, 8403825.0], [311.073606748707, 3371803.0], [313.113777264345, 2391990.0], [325.985953604199, 8513850.0], [327.03525664153, 49155384.0], [328.035343658, 13109000.0], [329.014530869431, 3595462.0], [331.063707530223, 2063612.0], [343.084122931946, 3769846.0], [345.046169172075, 8812838.0], [353.090427317747, 2832675.0], [359.09769204202, 9873384.0], [360.028136457829, 10686927.0], [360.169639740951, 3818378.0], [371.040514349465, 1472266.0], [387.002413998209, 12940469.0], [387.071825807939, 15096984.0], [389.068871345424, 1810336.0], [402.055174276849, 12479459.0], [404.05195192305, 1405422.0], [458.971973456131, 1214840.0], [459.041861218696, 1286084.0], [460.952039584771, 4371596.0], [461.021207128847, 2869881.0], [461.090256355859, 17842323.0], [461.951796665319, 1222018.0], [462.091555156095, 6970195.0], [463.088708091285, 2556050.0], [475.072310244956, 13564752.0], [476.003821454759, 1471505.0], [476.143434019655, 13026182.0], [477.140480798609, 4944561.0], [478.141485242814, 1506934.0], [479.101672410454, 3603024.0], [490.12632015072, 18188437.0], [491.122346777972, 10290558.0], [549.162553092955, 24746614.0], [563.144239233773, 12735845.0], [624.183209223215, 7134906.0], [637.164550513183, 3866368.0], [698.205944560218, 1919968.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "43", "compound_name": "C020", "retention_time": 687.99, "retention_index": 4135.089286, "peaks_json": [[109.052235628516, 1922885.0], [111.044058476785, 1730416.0], [133.064909307365, 1579533.0], [137.041722086745, 2474039.0], [194.053642118165, 5252308.0], [212.061782732582, 10437319.0], [267.034768010352, 4429084.0], [267.068824022318, 27744081.0], [268.069192256745, 2367920.0], [310.970568727813, 3126083.0], [311.004219192148, 2666091.0], [325.055731606087, 7634729.0], [327.965549188207, 5442532.0], [328.962716535303, 2722019.0], [339.03821058645, 6627839.0], [341.051986399316, 1671451.0], [342.996634492902, 3939816.0], [345.115297423962, 3938049.0], [358.067243216398, 3526875.0], [361.025211906011, 6516476.0], [388.003000430725, 3422825.0], [388.073272089579, 4224454.0], [399.005054559559, 4141766.0], [401.984326631505, 5585170.0], [402.98179623463, 3562508.0], [416.036473280551, 7221552.0], [417.033665098569, 4129234.0], [417.087073648909, 1945166.0], [418.994970709551, 2648178.0], [430.088321970134, 10765018.0], [431.085366629672, 6887942.0], [473.09370665615, 2502410.0], [475.002854889036, 2969642.0], [475.14184210128, 30625723.0], [477.070907310139, 2271450.0], [489.055479984185, 1973511.0], [503.107930410573, 2407435.0], [549.092119293556, 2513579.0], [552.160354111203, 1673065.0], [565.143723544965, 3485979.0], [610.132183060405, 1997085.0], [625.181479977537, 3872339.0], [697.202597429349, 2820429.0]]}], "n_row": 6, "n_col": 51, "row": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5], "col": [1, 2, 10, 11, 12, 13, 15, 18, 20, 21, 22, 25, 32, 35, 36, 39, 40, 46, 47, 1, 2, 6, 12, 18, 20, 24, 25, 31, 33, 34, 36, 38, 39, 41, 42, 43, 44, 45, 49, 27, 30, 6, 10, 19, 21, 22, 31, 38, 1, 2, 5, 14, 15, 18, 20, 21, 22, 23, 24, 27, 40, 43, 49, 50, 28, 38], "data": [[0.0018399092347892974, 1], [0.0003737432507248734, 2], [0.002261095921649124, 1], [0.0006772781844061508, 1], [0.005210287483991151, 3], [0.0011367653250466707, 1], [0.0005519181707221115, 1], [0.0019222675998802402, 1], [0.006361969507425509, 2], [0.020274153669902494, 3], [0.017517104899474972, 1], [0.011955078756829818, 2], [0.011381869280662654, 2], [0.040543958124585944, 1], [0.0008178767212134002, 1], [0.005670274191001168, 1], [0.017313471143856486, 2], [0.0008514601258333194, 1], [0.026334935904595114, 1], [0.00039771420418687587, 1], [4.920409691033264e-05, 1], [0.0013688419859179705, 1], [0.0012932520287310416, 1], [0.0010350795213821488, 1], [0.005220131896413382, 2], [0.00041700791188063903, 2], [0.00042911042717726856, 3], [0.00810426228305399, 1], [0.0017914424466763802, 1], [0.000558207243274732, 1], [3.0727899170534577e-06, 1], [0.001200605516845171, 1], [0.016205568468406192, 3], [0.0003490131371939824, 1], [0.0012777731679730743, 1], [1.5186307992169529e-05, 1], [0.0009349245322469299, 3], [0.0002621230171312692, 1], [0.0004253169742294291, 1], [6.58229030248094e-05, 1], [2.446654442400292e-05, 1], [2.158432356442278e-05, 1], [1.042176430293052e-06, 1], [1.0756853043872807e-05, 2], [1.0328107820449307e-06, 1], [0.0011763296355585277, 1], [0.0015107038247838176, 2], [0.0005521035532025616, 1], [0.006960910397590913, 1], [0.008227393532896343, 3], [0.003108683139316554, 1], [0.007409589227651824, 1], [0.09234973475736206, 1], [0.022252246905890102, 4], [0.019737608617704024, 1], [0.00031096878396815933, 1], [0.0345091397314379, 1], [0.11775324981062069, 1], [0.28004814632763314, 3], [0.026281168576484135, 1], [0.0018303163274005687, 1], [0.0008172798650456041, 1], [0.06035755813969004, 3], [0.011673031727211581, 2], [1.9721604555814565e-05, 1], [0.00039664571613187715, 1]], "dtype": [["CosineGreedy_score", "<f8"], ["CosineGreedy_matches", "<i8"]]} \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/similarity/scores_test2_out.json Tue Jun 27 14:25:01 2023 +0000 @@ -0,0 +1,1 @@ +{"__Scores__": true, "is_symmetric": false, "references": [{"scannumber": "1161", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C4H10NO3PS", "inchikey": "YASYVMFAVPKPKE-SECBINFHSA-N", "smiles": "COP(=O)(N=C(O)C)SC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "num_peaks": "16", "compound_name": "Acephate", "retention_time": 1.232997, "precursor_mz": 184.0194, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.09368, 1128.0], [93.11512, 1241.0], [95.10279, 1118.0], [101.31465, 1152.0], [102.90688, 1322.0], [103.98039, 1201.0], [112.01607, 12289.0], [112.99994, 38027.0], [115.00399, 1634.0], [124.98121, 922.0], [128.97701, 9208.0], [132.57193, 1350.0], [135.84808, 1428.0], [142.99275, 16419.0], [147.94205, 1750.0], [173.5094, 2353.0]]}, {"scannumber": "2257", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H11NO2", "inchikey": "CVXBEEMKQHEXEN-UHFFFAOYSA-N", "smiles": "CN=C(Oc1cccc2c1cccc2)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"145.06491": "Theoretical m/z 145.064787, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=2C=CC=CC12, Annotation [C10H8O+H]+, Rule of HR True"}, "num_peaks": "1", "compound_name": "Carbaryl", "retention_time": 5.259445, "precursor_mz": 202.0863, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[145.06491, 1326147.0]]}, {"scannumber": "1516", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H16NO5P", "inchikey": "VEENJGZXVHKXNB-UHFFFAOYSA-N", "smiles": "COP(=O)(OC(=CC(=O)N(C)C)C)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"112.07591": "Theoretical m/z 112.075687, Mass diff 0 (1.99 ppm), SMILES O=C(C=CC)N(C)C, Annotation [C6H11NO-H]+, Rule of HR True", "127.01563": "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True", "193.02605": "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=CC=C(OP(=O)(OC)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True", "238.08437": "Theoretical m/z 238.083891, Mass diff 0 (2.01 ppm), SMILES O=C(C=C(OP(=O)(OC)OC)C)N(C)C, Annotation [C8H16NO5P+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Dicrotophos", "retention_time": 2.025499, "precursor_mz": 238.0844, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[112.074, 102027.0], [112.07591, 9070987.0], [127.01563, 3230337.0], [193.02605, 7897744.0], [238.08437, 2973124.0]]}, {"scannumber": "1865", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C5H12NO3PS2", "inchikey": "MCWXGJITAZMZEV-UHFFFAOYSA-N", "smiles": "CN=C(CSP(=S)(OC)OC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"88.0219": "Theoretical m/z 88.021549, Mass diff 0 (3.99 ppm), SMILES SCC=NC, Annotation [C3H7NS-H]+, Rule of HR True", "124.98233": "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True", "142.99275": "Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS", "156.95422": "Theoretical m/z 156.954136, Mass diff 0 (0.54 ppm), SMILES S=P(S)(OC)OC, Annotation [C2H7O2PS2-H]+, Rule of HR True", "170.97": "Theoretical m/z 170.969791, Mass diff 0 (1.22 ppm), SMILES S=P(OC)(OC)SC, Annotation [C3H9O2PS2-H]+, Rule of HR True", "197.98123": "Theoretical m/z 197.980686, Mass diff 0.001 (2.75 ppm), SMILES S=P(OC)SCC(O)=NC, Annotation [C4H10NO2PS2-H]+, Rule of HR True", "198.96501": "Theoretical m/z 198.965248, Mass diff 0 (0 ppm), Formula C4H8O3PS2", "230.00722": "Theoretical m/z 230.006895, Mass diff 0 (1.41 ppm), SMILES S=P(OC)(OC)SCC(O)=NC, Annotation [C5H12NO3PS2+H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Dimethoate", "retention_time": 2.866696, "precursor_mz": 230.0072, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[88.0219, 548446.0], [124.98233, 183861.0], [142.99275, 722053.0], [156.95422, 80792.0], [170.97, 1426256.0], [197.98123, 240915.0], [198.96501, 5415933.0], [230.00722, 497851.0]]}, {"scannumber": "3852", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H22NO4Cl", "inchikey": "QNBTYORWCCMPQP-UHFFFAOYSA-N", "smiles": "COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"114.05532": "Theoretical m/z 114.054958, Mass diff 0 (3.17 ppm), SMILES O=CN1CCOCC1, Annotation [C5H9NO2-H]+, Rule of HR True", "125.01571": "Theoretical m/z 125.015255, Mass diff 0 (3.64 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "138.99484": "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO", "155.0705": "Theoretical m/z 155.070819, Mass diff 0 (0 ppm), Formula C8H11O3", "165.05519": "Theoretical m/z 165.055169, Mass diff -0.001 (0 ppm), Formula C9H9O3", "195.08057": "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O", "215.0262": "Theoretical m/z 215.026368, Mass diff 0 (0 ppm), Formula C13H8ClO", "223.07544": "Theoretical m/z 223.075837, Mass diff 0 (1.78 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(C)CC, Annotation [C12H14ClNO]+, Rule of HR False", "227.02576": "Theoretical m/z 227.026368, Mass diff 0 (0 ppm), Formula C14H8ClO", "229.04225": "Theoretical m/z 229.041467, Mass diff 0.001 (3.42 ppm), SMILES ClC1=CC=C(C=C1)CC2=CC=C(OC)C=C2, Annotation [C14H13ClO-3H]+, Rule of HR True", "235.07555": "Theoretical m/z 235.075842, Mass diff 0 (1.24 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO-2H]+, Rule of HR False", "238.09914": "Theoretical m/z 238.099317, Mass diff 0 (0.75 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO+H]+, Rule of HR True", "243.02142": "Theoretical m/z 243.021282, Mass diff -0.001 (0 ppm), Formula C14H8ClO2", "257.03726": "Theoretical m/z 257.036371, Mass diff 0.001 (3.46 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(O)=C2, Annotation [C15H13ClO2-3H]+, Rule of HR True", "266.0943": "Theoretical m/z 266.093756, Mass diff 0.001 (2.04 ppm), SMILES O=CC=C(C=1C=CC=CC1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H16O3-2H]+, Rule of HR False", "273.06772": "Theoretical m/z 273.067676, Mass diff 0 (0.16 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(OC)=C2, Annotation [C16H15ClO2-H]+, Rule of HR True", "301.06311": "Theoretical m/z 301.06261, Mass diff 0 (1.66 ppm), SMILES O=CC=C(C1=CC=C(Cl)C=C1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H15ClO3-H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Dimethomorph", "retention_time": 7.060486, "precursor_mz": 388.1316, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[114.05532, 468862.0], [125.01571, 886745.0], [138.99484, 4138370.0], [155.0705, 425164.0], [165.05519, 15513399.0], [165.06543, 350695.0], [195.08057, 386226.0], [215.0262, 490061.0], [223.07544, 702025.0], [227.02576, 230514.0], [229.04225, 216308.0], [235.07555, 241142.0], [238.09914, 1323577.0], [242.04929, 2449236.0], [243.02142, 891584.0], [257.03726, 578874.0], [258.04443, 3232295.0], [266.0943, 358273.0], [270.04492, 608851.0], [273.06772, 3866006.0], [286.03912, 483547.0], [301.06311, 4060551.0]]}, {"scannumber": "1009", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C2H8NO2PS", "inchikey": "NNKVPIKMPCQWCG-ZCFIWIBFSA-N", "smiles": "COP(=O)(SC)N", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"109.98272": "Theoretical m/z 109.982395, Mass diff 0 (2.96 ppm), SMILES O=P(SC)N, Annotation [CH6NOPS-H]+, Rule of HR True", "127.99321": "Theoretical m/z 127.992964, Mass diff 0 (1.92 ppm), SMILES O=P(S)(OC)N, Annotation [CH6NO2PS+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Methamidophos", "retention_time": 1.153307, "precursor_mz": 142.0089, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[98.00042, 37721.0], [109.98272, 71172.0], [112.01607, 2867923.0], [127.99321, 75837.0]]}, {"scannumber": "1924", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C7H13O6P", "inchikey": "GEPDYQSQVLXLEU-UHFFFAOYSA-N", "smiles": "COC(=O)C=C(OP(=O)(OC)OC)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"99.04416": "Theoretical m/z 99.044056, Mass diff 0 (1.05 ppm), SMILES O=C(OC)C=CC, Annotation [C5H8O2-H]+, Rule of HR True", "127.01563": "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True", "193.02605": "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=C(OC)C=C(OP(=O)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True", "225.05209": "Theoretical m/z 225.052259, Mass diff 0 (0.75 ppm), SMILES O=C(OC)C=C(OP(=O)(OC)OC)C, Annotation [C7H13O6P+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Mevinphos", "retention_time": 2.876307, "precursor_mz": 225.0525, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[99.04416, 295529.0], [127.01563, 1960973.0], [193.02605, 1150190.0], [225.05209, 101872.0]]}, {"scannumber": "1246", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C5H12NO4PS", "inchikey": "PZXOQEXFMJCDPG-UHFFFAOYSA-N", "smiles": "CN=C(CSP(=O)(OC)OC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"104.01654": "Theoretical m/z 104.01646, Mass diff 0 (0.77 ppm), SMILES OC(=NC)CS, Annotation [C3H7NOS-H]+, Rule of HR True", "124.98233": "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES O=P(OC)SC, Annotation [C2H7O2PS-H]+, Rule of HR True", "127.01563": "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P", "128.97701": "Theoretical m/z 128.97698, Mass diff 0 (0.23 ppm), SMILES O=P(O)(S)OC, Annotation [CH5O3PS+H]+, Rule of HR True", "142.99275": "Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES O=P(S)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Omethoate", "retention_time": 1.33423, "precursor_mz": 214.0303, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[104.01654, 86844.0], [124.98233, 194375.0], [127.01563, 4696021.0], [128.97701, 47970.0], [142.99275, 4310988.0]]}, {"scannumber": "5447", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H20O6P2S3", "inchikey": "WWJZWCUNLNYYAU-UHFFFAOYSA-N", "smiles": "COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"124.98233": "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True", "125.00596": "Theoretical m/z 125.005565, Mass diff 0 (3.16 ppm), SMILES OC1=CC=C(S)C=C1, Annotation [C6H6OS-H]+, Rule of HR True", "127.01563": "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P", "139.02167": "Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS", "139.05467": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "140.95975": "Theoretical m/z 140.959768, Mass diff -0.001 (0 ppm), Formula C2H6OPS2", "142.99275": "Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES S=P(O)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True", "154.99849": "Theoretical m/z 154.998917, Mass diff 0 (0 ppm), Formula C7H7S2", "157.00861": "Theoretical m/z 157.008827, Mass diff 0 (0 ppm), Formula C3H10O3PS", "171.02641": "Theoretical m/z 171.026846, Mass diff 0 (0 ppm), Formula C11H7S", "183.02695": "Theoretical m/z 183.0263, Mass diff 0.001 (3.55 ppm), SMILES S(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C12H10S-3H]+, Rule of HR True", "187.02121": "Theoretical m/z 187.021761, Mass diff 0 (0 ppm), Formula C11H7OS", "199.02151": "Theoretical m/z 199.021219, Mass diff 0 (1.46 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-3H]+, Rule of HR True", "201.03729": "Theoretical m/z 201.036869, Mass diff 0 (2.1 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-H]+, Rule of HR True", "211.03268": "Theoretical m/z 211.032278, Mass diff -0.001 (0 ppm), Formula C3H17O4P2S", "215.01689": "Theoretical m/z 215.016122, Mass diff 0.001 (3.57 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-3H]+, Rule of HR True", "217.03214": "Theoretical m/z 217.031772, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-H]+, Rule of HR True", "218.98798": "Theoretical m/z 218.988091, Mass diff 0 (0 ppm), Formula C7H8O4PS", "219.02972": "Theoretical m/z 219.029348, Mass diff -0.001 (0 ppm), Formula C11H7O5", "230.99336": "Theoretical m/z 230.993832, Mass diff 0 (0 ppm), Formula C12H7OS2", "233.00958": "Theoretical m/z 233.010484, Mass diff 0 (0 ppm), Formula C2H18O4PS3", "247.02538": "Theoretical m/z 247.026134, Mass diff 0 (0 ppm), Formula C3H20O4PS3", "262.99268": "Theoretical m/z 262.993177, Mass diff 0 (0 ppm), Formula C12H8O3PS", "278.98856": "Theoretical m/z 278.988091, Mass diff -0.001 (0 ppm), Formula C12H8O4PS", "293.00336": "Theoretical m/z 293.003741, Mass diff 0 (0 ppm), Formula C13H10O4PS", "294.96494": "Theoretical m/z 294.965248, Mass diff 0 (0 ppm), Formula C12H8O3PS2", "296.99844": "Theoretical m/z 296.998656, Mass diff 0 (0 ppm), Formula C12H10O5PS", "311.01453": "Theoretical m/z 311.015175, Mass diff 0 (0 ppm), Formula C14H16PS3", "313.01282": "Theoretical m/z 313.01164, Mass diff 0.001 (3.77 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)OC, Annotation [C13H13O3PS2+H]+, Rule of HR True", "341.00787": "Theoretical m/z 341.00658, Mass diff 0.001 (3.78 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)(OC)OC, Annotation [C14H15O4PS2-H]+, Rule of HR True", "357.03922": "Theoretical m/z 357.038413, Mass diff -0.001 (0 ppm), Formula C15H18O4PS2"}, "num_peaks": "44", "compound_name": "Temephos", "retention_time": 7.736881, "precursor_mz": 466.9978, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[124.98233, 218400.0], [125.00596, 124192.0], [127.01563, 590561.0], [139.02167, 79978.0], [139.05467, 105470.0], [140.95975, 428071.0], [142.99275, 7482486.0], [154.99849, 619650.0], [157.00861, 365474.0], [171.02641, 502869.0], [172.03448, 151150.0], [183.02695, 176056.0], [184.03453, 206568.0], [187.02121, 240339.0], [199.02151, 245544.0], [200.02902, 385101.0], [201.03729, 198527.0], [211.03268, 88063.0], [215.01689, 538632.0], [217.03214, 259530.0], [218.98798, 87371.0], [219.02972, 94609.0], [230.99336, 108101.0], [232.03233, 244260.0], [233.00958, 88058.0], [247.02538, 224924.0], [248.03291, 127038.0], [261.98486, 132283.0], [262.99268, 185876.0], [264.00052, 186556.0], [278.98856, 208891.0], [293.00336, 81563.0], [293.99384, 84250.0], [294.96494, 87413.0], [296.99844, 481380.0], [298.0065, 151600.0], [311.01453, 119733.0], [313.01282, 181581.0], [327.99893, 299098.0], [341.00787, 2218540.0], [342.01566, 293721.0], [356.03104, 227870.0], [357.03922, 75786.0], [387.9765, 125383.0]]}, {"scannumber": "1625", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C4H8O4Cl3P", "inchikey": "NFACJZMKEDPNKN-VKHMYHEASA-N", "smiles": "COP(=O)(C(C(Cl)(Cl)Cl)O)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"97.00512": "Theoretical m/z 97.004911, Mass diff 0 (2.15 ppm), SMILES O=P(O)OC, Annotation [CH5O3P+H]+, Rule of HR True", "112.99994": "Theoretical m/z 113.00037, Mass diff 0 (0 ppm), Formula CH6O4P", "127.01563": "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)CO, Annotation [C2H7O4P+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Trichlorfon", "retention_time": 2.242985, "precursor_mz": 256.9308, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[93.01007, 104589.0], [97.00512, 72293.0], [112.99994, 32292.0], [127.01563, 3150219.0]]}, {"scannumber": "2002", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H18NO4PS2", "inchikey": "LESVOLZBIFDZGS-ZETCQYMHSA-N", "smiles": "CN=C(C(SCCSP(=O)(OC)OC)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"118.03215": "Theoretical m/z 118.032108, Mass diff 0 (0.36 ppm), SMILES OC(=NC)C(S)C, Annotation [C4H9NOS-H]+, Rule of HR True", "146.06366": "Theoretical m/z 146.063404, Mass diff 0 (1.75 ppm), SMILES OC(=NC)C(SCC)C, Annotation [C6H13NOS-H]+, Rule of HR True", "288.04907": "Theoretical m/z 288.04875, Mass diff 0 (1.11 ppm), SMILES O=P(OC)(OC)SCCSC(C(O)=NC)C, Annotation [C8H18NO4PS2+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Vamidothion", "retention_time": 2.914602, "precursor_mz": 288.0491, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[118.03215, 464396.0], [146.06366, 10321336.0], [288.04907, 1456244.0]]}, {"scannumber": "1209", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C7H14N2O4S", "inchikey": "YRRKLBAKDXSTNC-UHFFFAOYSA-N", "smiles": "CN=C(ON=CC(S(=O)(=O)C)(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"86.06018": "Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=CC(C)C, Annotation [C4H9NO-H]+, Rule of HR True", "106.03234": "Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS", "120.04782": "Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS", "148.04301": "Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C=N)(C)C, Annotation [C5H11NO2S-H]+, Rule of HR True", "166.05334": "Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C=NO)(C)C, Annotation [C5H11NO3S+H]+, Rule of HR True", "223.07454": "Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C=NOC(O)=NC)(C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Aldicarb sulfone", "retention_time": 1.483623, "precursor_mz": 223.075, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[86.06018, 763151.0], [106.03234, 330646.0], [120.04782, 16624.0], [148.03964, 11931.0], [148.04301, 1170924.0], [166.05334, 738329.0], [208.9567, 12192.0], [223.06381, 99297.0], [223.07454, 90546.0]]}, {"scannumber": "4766", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H30N2O5S", "inchikey": "FYZBOYWSHKHDMT-UHFFFAOYSA-N", "smiles": "CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"90.03748": "Theoretical m/z 90.037197, Mass diff 0 (3.15 ppm), SMILES SNC(C)C, Annotation [C3H9NS-H]+, Rule of HR True", "102.00096": "Theoretical m/z 102.00136, Mass diff 0 (0 ppm), Formula C3H4NOS", "109.02874": "Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True", "111.08049": "Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O", "112.07591": "Theoretical m/z 112.075693, Mass diff 0 (1.94 ppm), SMILES O=CCCNC(C)C, Annotation [C6H13NO-3H]+, Rule of HR True", "115.05431": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.07085": "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES O=C(OCC)CCN, Annotation [C5H11NO2-H]+, Rule of HR True", "125.00558": "Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS", "133.0649": "Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True", "137.05998": "Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True", "143.04921": "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O", "149.04198": "Theoretical m/z 149.042496, Mass diff 0 (0 ppm), Formula C9H9S", "153.0369": "Theoretical m/z 153.037411, Mass diff 0 (0 ppm), Formula C8H9OS", "158.11797": "Theoretical m/z 158.117557, Mass diff 0 (2.61 ppm), SMILES O=C(OCC)CCNC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True", "161.06012": "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2", "162.0676": "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False", "167.01654": "Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S", "167.05246": "Theoretical m/z 167.053061, Mass diff 0 (0 ppm), Formula C9H11OS", "171.0114": "Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S", "177.03709": "Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS", "195.04765": "Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S"}, "num_peaks": "22", "compound_name": "Benfuracarb", "retention_time": 7.163228, "precursor_mz": 411.1956, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.03748, 30498.0], [102.00096, 69259.0], [109.02874, 31641.0], [111.08049, 29319.0], [112.07591, 44046.0], [115.05431, 43630.0], [116.07085, 30236.0], [125.00558, 53990.0], [133.0649, 58728.0], [137.05998, 23811.0], [143.04921, 51685.0], [144.05734, 107852.0], [149.04198, 61180.0], [153.0369, 175741.0], [158.11797, 70456.0], [161.06012, 99721.0], [162.0676, 971826.0], [167.01654, 45521.0], [167.05246, 131346.0], [171.0114, 23364.0], [177.03709, 172641.0], [195.04765, 2265269.0]]}, {"scannumber": "1209", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C7H14N2O4S", "inchikey": "CTJBHIROCMPUKL-HOITVRGQSA-N", "smiles": "CN=C(ON=C(C(S(=O)(=O)C)C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"86.06018": "Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=C(C)CC, Annotation [C4H9NO-H]+, Rule of HR True", "106.03234": "Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS", "120.04782": "Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS", "148.04301": "Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C(=N)C)C, Annotation [C5H11NO2S-H]+, Rule of HR True", "166.05334": "Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C(=NO)C)C, Annotation [C5H11NO3S+H]+, Rule of HR True", "223.07454": "Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C(=NOC(O)=NC)C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Butoxycarboxim", "retention_time": 1.483623, "precursor_mz": 223.075, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[86.06018, 763151.0], [106.03234, 330646.0], [120.04782, 16624.0], [148.03964, 11931.0], [148.04301, 1170924.0], [166.05334, 738329.0], [208.9567, 12192.0], [223.06381, 99297.0], [223.07454, 90546.0]]}, {"scannumber": "4928", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H26N2O5S", "inchikey": "HAWJXYBZNNRMNO-UHFFFAOYSA-N", "smiles": "CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"87.02665": "Theoretical m/z 87.026846, Mass diff 0 (0 ppm), Formula C4H7S", "90.03748": "Theoretical m/z 90.037745, Mass diff 0 (0 ppm), Formula C3H8NS", "91.05442": "Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "95.04954": "Theoretical m/z 95.049139, Mass diff 0 (4.22 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "97.01102": "Theoretical m/z 97.011196, Mass diff 0 (0 ppm), Formula C5H5S", "105.0702": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04936": "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-H]+, Rule of HR True", "107.08593": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "109.02874": "Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True", "109.0651": "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True", "111.0808": "Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O", "115.05464": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06246": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.07032": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "121.06524": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "122.03665": "Theoretical m/z 122.036233, Mass diff 0 (3.42 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2]+, Rule of HR False", "123.04434": "Theoretical m/z 123.044058, Mass diff 0 (2.29 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2+H]+, Rule of HR True", "125.00596": "Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS", "131.04935": "Theoretical m/z 131.049142, Mass diff 0 (1.59 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-3H]+, Rule of HR True", "133.0649": "Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True", "134.07285": "Theoretical m/z 134.072617, Mass diff 0 (1.74 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O]+, Rule of HR False", "135.08093": "Theoretical m/z 135.080442, Mass diff 0 (3.61 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O+H]+, Rule of HR True", "137.05998": "Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True", "139.02167": "Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS", "139.05775": "Theoretical m/z 139.058146, Mass diff 0 (0 ppm), Formula C8H11S", "143.04967": "Theoretical m/z 143.04969, Mass diff -0.001 (0 ppm), Formula C10H7O", "145.0649": "Theoretical m/z 145.064788, Mass diff 0 (0.77 ppm), SMILES OC1=CC=CC(=C1)CC(C)C, Annotation [C10H14O-5H]+, Rule of HR True", "146.07314": "Theoretical m/z 146.072623, Mass diff 0.001 (3.54 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-2H]+, Rule of HR False", "147.04451": "Theoretical m/z 147.044061, Mass diff 0 (3.05 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-3H]+, Rule of HR True", "147.08089": "Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True", "149.00584": "Theoretical m/z 149.006111, Mass diff 0 (0 ppm), Formula C8H5OS", "149.04247": "Theoretical m/z 149.042496, Mass diff -0.001 (0 ppm), Formula C9H9S", "149.06004": "Theoretical m/z 149.059711, Mass diff 0 (2.21 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-H]+, Rule of HR True", "153.00082": "Theoretical m/z 153.001025, Mass diff 0 (0 ppm), Formula C7H5O2S", "153.0374": "Theoretical m/z 153.037411, Mass diff -0.001 (0 ppm), Formula C8H9OS", "161.06012": "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2", "162.0676": "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False", "163.07562": "Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-H]+, Rule of HR True", "164.08348": "Theoretical m/z 164.083176, Mass diff 0 (1.85 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2]+, Rule of HR False", "165.09103": "Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2+H]+, Rule of HR True", "167.01654": "Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S", "167.05304": "Theoretical m/z 167.053061, Mass diff -0.001 (0 ppm), Formula C9H11OS", "171.0114": "Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S", "177.03709": "Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS", "195.04765": "Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S"}, "num_peaks": "49", "compound_name": "Furathiocarb", "retention_time": 7.19165, "precursor_mz": 383.1642, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[87.02665, 170322.0], [90.03748, 426298.0], [91.05442, 232061.0], [95.04954, 175219.0], [97.01102, 504855.0], [105.0702, 848188.0], [107.04936, 404555.0], [107.08593, 329012.0], [109.02874, 370826.0], [109.0651, 289619.0], [111.0808, 200502.0], [115.05464, 651489.0], [116.06246, 367386.0], [117.07032, 300497.0], [118.07793, 135317.0], [121.06524, 216247.0], [122.03665, 593314.0], [123.04434, 862460.0], [125.00596, 4842440.0], [131.04935, 572523.0], [133.0649, 1461373.0], [134.01871, 277355.0], [134.07285, 254631.0], [135.08093, 991426.0], [137.05998, 186090.0], [139.02167, 356706.0], [139.05775, 475631.0], [143.04967, 427124.0], [144.05734, 1163702.0], [145.0649, 273080.0], [146.07314, 822073.0], [147.04451, 460929.0], [147.08089, 234097.0], [149.00584, 154496.0], [149.04247, 1446405.0], [149.06004, 3536863.0], [153.00082, 192002.0], [153.0374, 1282857.0], [161.06012, 1492726.0], [162.0676, 9461931.0], [163.07562, 216378.0], [164.08348, 6924294.0], [165.09103, 228313.0], [167.01654, 354658.0], [167.05304, 10929155.0], [171.0114, 128914.0], [177.03709, 3978125.0], [180.02414, 213051.0], [195.04765, 11849349.0]]}, {"scannumber": "3333", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H11N3OS", "inchikey": "RRVIAQKBTUQODI-UHFFFAOYSA-N", "smiles": "CN=C(N(c1nc2c(s1)cccc2)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "109.01102": "Theoretical m/z 109.010646, Mass diff 0 (3.43 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True", "124.02193": "Theoretical m/z 124.021549, Mass diff 0 (3.07 ppm), SMILES SC=1C=CC=CC1N, Annotation [C6H7NS-H]+, Rule of HR True", "163.03316": "Theoretical m/z 163.032444, Mass diff 0.001 (4.39 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S-H]+, Rule of HR True", "165.04836": "Theoretical m/z 165.048094, Mass diff 0 (1.61 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S+H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Methabenzthiazuron", "retention_time": 6.711947, "precursor_mz": 222.0702, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.0498, 456372.0], [109.01102, 367319.0], [123.01394, 375280.0], [124.02193, 2568680.0], [132.06825, 123566.0], [150.02492, 9399192.0], [163.03316, 152108.0], [165.04836, 9598566.0]]}, {"scannumber": "1984", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H16N4OS", "inchikey": "HBPDKDSFLXWOAE-UHFFFAOYSA-N", "smiles": "CN=C(N(c1nnc(s1)C(C)(C)C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"88.0219": "Theoretical m/z 88.021547, Mass diff 0 (4.01 ppm), SMILES SCN(C)C, Annotation [C3H9NS-3H]+, Rule of HR True", "89.01719": "Theoretical m/z 89.016796, Mass diff 0 (4.43 ppm), SMILES N=C(S)NC, Annotation [C2H6N2S-H]+, Rule of HR True", "101.04233": "Theoretical m/z 101.041948, Mass diff 0 (3.78 ppm), SMILES SCC(C)(C)C, Annotation [C5H12S-3H]+, Rule of HR True", "116.0279": "Theoretical m/z 116.027693, Mass diff 0 (1.79 ppm), SMILES N=1N=C(SC1)NC, Annotation [C3H5N3S+H]+, Rule of HR True", "141.04826": "Theoretical m/z 141.048099, Mass diff 0 (1.14 ppm), SMILES N=1N=C(SC1)C(C)(C)C, Annotation [C6H10N2S-H]+, Rule of HR True", "142.04346": "Theoretical m/z 142.043344, Mass diff 0 (0.82 ppm), SMILES N=CSCN(C=NC)C, Annotation [C5H11N3S-3H]+, Rule of HR True", "156.05936": "Theoretical m/z 156.058994, Mass diff 0 (2.35 ppm), SMILES N=1N=C(SC1N)C(C)(C)C, Annotation [C6H11N3S-H]+, Rule of HR True", "172.09081": "Theoretical m/z 172.0903, Mass diff 0.001 (2.97 ppm), SMILES N=1N=C(SC1NC)C(C)(C)C, Annotation [C7H13N3S+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Tebuthiuron", "retention_time": 4.241355, "precursor_mz": 229.1121, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[88.0219, 230604.0], [89.01719, 2030070.0], [101.04233, 435137.0], [116.0279, 20609154.0], [141.04826, 319289.0], [142.04346, 1851694.0], [156.05936, 1133851.0], [157.06721, 6762498.0], [172.09081, 12592908.0]]}, {"scannumber": "2185", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H8N4OS", "inchikey": "HFCYZXMHUIHAQI-UHFFFAOYSA-N", "smiles": "OC(=Nc1ccccc1)Nc1cnns1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.04957": "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "102.0123": "Theoretical m/z 102.012045, Mass diff 0 (2.5 ppm), SMILES N1=NC=C(S1)N, Annotation [C2H3N3S+H]+, Rule of HR True", "105.04477": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "127.99126": "Theoretical m/z 127.991302, Mass diff 0 (0.32 ppm), SMILES N=C(O)NC(SN)=C, Annotation [C3H7N3OS-5H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Thidiazuron", "retention_time": 4.909884, "precursor_mz": 221.0497, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.04957, 154355.0], [94.0652, 188105.0], [95.04929, 172328.0], [102.0123, 2547264.0], [105.04477, 127605.0], [120.04464, 76344.0], [127.99126, 615346.0]]}, {"scannumber": "2307", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO2S", "inchikey": "HEZNVIYQEUHLNI-UHFFFAOYSA-N", "smiles": "CCSCc1ccccc1OC(=NC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"95.04929": "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "107.04936": "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC=1C=CC=CC1C, Annotation [C7H8O-H]+, Rule of HR True", "120.08101": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "134.0966": "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N"}, "num_peaks": "6", "compound_name": "Ethiofencarb", "retention_time": 5.074083, "precursor_mz": 226.09, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[95.04929, 42106.0], [105.04477, 32913.0], [107.04936, 243964.0], [120.08101, 4266.0], [134.0966, 5759.0], [147.93529, 2678.0]]}, {"scannumber": "2724", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO2S", "inchikey": "YFBPRJGDJKVWAH-UHFFFAOYSA-N", "smiles": "CN=C(Oc1cc(C)c(c(c1)C)SC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"121.06488": "Theoretical m/z 121.064792, Mass diff 0 (0.72 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O-H]+, Rule of HR True", "122.07284": "Theoretical m/z 122.072617, Mass diff 0 (1.82 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O]+, Rule of HR False", "169.06853": "Theoretical m/z 169.068159, Mass diff 0 (2.19 ppm), SMILES OC=1C=C(C(SC)=C(C1)C)C, Annotation [C9H12OS+H]+, Rule of HR True", "226.08951": "Theoretical m/z 226.089628, Mass diff 0 (0.52 ppm), SMILES OC(=NC)OC=1C=C(C(SC)=C(C1)C)C, Annotation [C11H15NO2S+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Methiocarb", "retention_time": 6.352629, "precursor_mz": 226.0899, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[121.06488, 799606.0], [122.07284, 96691.0], [169.06853, 4882474.0], [226.08951, 145633.0]]}, {"scannumber": "1753", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H15NO3", "inchikey": "DUEPRVBVGDRKAG-UHFFFAOYSA-N", "smiles": "CN=C(Oc1cccc2c1OC(C2)(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05442": "Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "95.04929": "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "105.03379": "Theoretical m/z 105.033494, Mass diff 0 (2.82 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-3H]+, Rule of HR True", "111.04436": "Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True", "119.04944": "Theoretical m/z 119.049142, Mass diff 0 (2.5 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-3H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "123.04434": "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OCOC=1C=CC=CC1, Annotation [C7H8O2-H]+, Rule of HR True", "137.05997": "Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES OCOC1=CC=CC(=C1)C, Annotation [C8H10O2-H]+, Rule of HR True", "147.08089": "Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True"}, "num_peaks": "10", "compound_name": "Carbofuran", "retention_time": 4.14677, "precursor_mz": 222.1128, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05442, 804154.0], [95.04929, 737907.0], [105.03379, 225770.0], [105.04506, 153330.0], [111.04436, 105844.0], [119.04944, 164758.0], [119.0857, 227890.0], [123.04434, 10121862.0], [137.05997, 448261.0], [147.08089, 104307.0]]}, {"scannumber": "4866", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H15N2O2Cl", "inchikey": "IVUXTESCPZUGJC-UHFFFAOYSA-N", "smiles": "Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"94.04169": "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "106.06546": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "118.06519": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "119.07315": "Theoretical m/z 119.073499, Mass diff 0 (0 ppm), Formula C8H9N", "120.081": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "126.99488": "Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True", "128.06239": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.01042": "Theoretical m/z 129.010176, Mass diff 0 (1.89 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True", "139.00583": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "145.0649": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "146.06033": "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO", "147.06796": "Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO", "149.01559": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "154.06534": "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N", "155.06065": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "155.07309": "Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N", "163.03091": "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl", "163.08679": "Theoretical m/z 163.086582, Mass diff 0 (1.28 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O-H]+, Rule of HR True", "175.03131": "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl", "182.05989": "Theoretical m/z 182.060037, Mass diff 0 (0.81 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-3H]+, Rule of HR True", "183.06813": "Theoretical m/z 183.067862, Mass diff 0 (1.46 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-2H]+, Rule of HR False", "190.04181": "Theoretical m/z 190.042352, Mass diff 0 (0 ppm), Formula C11H9ClN", "191.02574": "Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO", "211.06313": "Theoretical m/z 211.062781, Mass diff 0 (1.65 ppm), SMILES O=CNC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C13H11NO2-2H]+, Rule of HR False", "218.03699": "Theoretical m/z 218.036716, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO-H]+, Rule of HR True", "219.04449": "Theoretical m/z 219.044541, Mass diff 0 (0.23 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO]+, Rule of HR False", "246.03224": "Theoretical m/z 246.031635, Mass diff 0.001 (2.46 ppm), SMILES O=CNC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1, Annotation [C13H10ClNO2-H]+, Rule of HR True"}, "num_peaks": "34", "compound_name": "Chloroxuron", "retention_time": 6.824893, "precursor_mz": 291.09, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[94.04169, 27706.0], [98.99973, 58512.0], [106.06546, 243512.0], [118.06519, 562204.0], [119.07315, 45536.0], [120.081, 78773.0], [126.99488, 83528.0], [128.06239, 310868.0], [129.01042, 87060.0], [139.00583, 288886.0], [145.0649, 99810.0], [146.06033, 24021.0], [147.06796, 35662.0], [149.01559, 36207.0], [152.00261, 21619.0], [154.06534, 101982.0], [155.06065, 198243.0], [155.07309, 108829.0], [163.03091, 1196885.0], [163.08679, 138657.0], [164.09476, 19883.0], [168.05711, 61850.0], [173.50755, 33783.0], [175.03131, 42262.0], [182.05989, 34322.0], [183.06813, 160230.0], [190.04181, 279261.0], [191.02574, 49125.0], [211.06313, 28451.0], [218.03699, 1977628.0], [219.04449, 20961.0], [233.15379, 75598.0], [246.03224, 40845.0], [249.18484, 96150.0]]}, {"scannumber": "2586", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H13N2OCl", "inchikey": "JXCGFZXSOMJFOA-UHFFFAOYSA-N", "smiles": "OC(=Nc1ccc(c(c1)Cl)C)N(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03883": "Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "96.04461": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "104.04956": "Theoretical m/z 104.049478, Mass diff 0 (0.79 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-3H]+, Rule of HR True", "105.04477": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "105.05748": "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-2H]+, Rule of HR False", "113.01541": "Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "125.01533": "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True", "132.04463": "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-3H]+, Rule of HR True", "133.05254": "Theoretical m/z 133.052222, Mass diff 0 (2.39 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-2H]+, Rule of HR False", "140.02612": "Theoretical m/z 140.026157, Mass diff 0 (0.26 ppm), SMILES ClC1=CC(N)=CC=C1C, Annotation [C7H8ClN-H]+, Rule of HR True", "153.02165": "Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2", "168.02145": "Theoretical m/z 168.021076, Mass diff 0 (2.23 ppm), SMILES ClC1=CC(N=CO)=CC=C1C, Annotation [C8H8ClNO-H]+, Rule of HR True"}, "num_peaks": "14", "compound_name": "Chlortoluron", "retention_time": 5.193264, "precursor_mz": 213.0795, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03883, 57032.0], [95.04929, 125786.0], [96.04461, 17062.0], [98.99973, 31149.0], [104.04956, 355337.0], [105.04477, 72262.0], [105.05748, 49060.0], [113.01541, 282031.0], [125.01533, 380427.0], [132.04463, 44913.0], [133.05254, 86668.0], [140.02612, 1662428.0], [153.02165, 91587.0], [168.02145, 83345.0]]}, {"scannumber": "2273", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H22N2O", "inchikey": "DQZCVNGCTZLGAQ-UHFFFAOYSA-N", "smiles": "CN(C(=NC1CCCCCCC1)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.07108": "Theoretical m/z 89.070936, Mass diff 0 (1.62 ppm), SMILES N=C(O)N(C)C, Annotation [C3H8N2O+H]+, Rule of HR True", "111.11694": "Theoretical m/z 111.116825, Mass diff 0 (1.04 ppm), SMILES C1CCCCCCC1, Annotation [C8H16-H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Cycluron", "retention_time": 5.00998, "precursor_mz": 199.1809, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.07108, 1303776.0], [111.11694, 18709.0], [147.92079, 14411.0], [147.93768, 15209.0]]}, {"scannumber": "3582", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H21NO4", "inchikey": "LNJNFVJKDJYTEU-UHFFFAOYSA-N", "smiles": "CCOc1cc(ccc1OCC)N=C(OC(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"152.07103": "Theoretical m/z 152.070606, Mass diff 0 (2.79 ppm), SMILES OC1=CC(N)=CC=C1OCC, Annotation [C8H11NO2-H]+, Rule of HR True", "180.06563": "Theoretical m/z 180.065525, Mass diff 0 (0.58 ppm), SMILES OC(O)=NC1=CC=C(OCC)C=C1, Annotation [C9H11NO3-H]+, Rule of HR True", "180.10194": "Theoretical m/z 180.101911, Mass diff 0 (0.16 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C)C, Annotation [C10H13NO2+H]+, Rule of HR True", "198.0762": "Theoretical m/z 198.076078, Mass diff 0 (0.61 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(O)=C1, Annotation [C9H11NO4+H]+, Rule of HR True", "208.09682": "Theoretical m/z 208.09682, Mass diff 0 (0 ppm), SMILES OC=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO3-H]+, Rule of HR True", "226.10776": "Theoretical m/z 226.107389, Mass diff 0 (1.64 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO4+H]+, Rule of HR True", "268.15411": "Theoretical m/z 268.154341, Mass diff 0 (0.86 ppm), SMILES OC(=NC1=CC=C(OCC)C(OCC)=C1)OC(C)C, Annotation [C14H21NO4+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Diethofencarb", "retention_time": 6.124817, "precursor_mz": 268.1547, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[152.07103, 98482.0], [180.06563, 117586.0], [180.10194, 441784.0], [198.0762, 507187.0], [208.09682, 172166.0], [226.10776, 6612320.0], [268.15411, 115526.0]]}, {"scannumber": "5619", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H9N2O2ClF2", "inchikey": "QQQYTWIFVNKMRW-UHFFFAOYSA-N", "smiles": "O=C(Nc1ccc(cc1)Cl)N=C(c1c(F)cccc1F)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"141.01498": "Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O", "158.04167": "Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True", "311.03952": "Theoretical m/z 311.03935, Mass diff 0 (0.55 ppm), SMILES O=C(N=C(O)C=1C(F)=CC=CC1F)NC2=CC=C(Cl)C=C2, Annotation [C14H9ClF2N2O2+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Diflubenzuron", "retention_time": 6.959446, "precursor_mz": 311.0396, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[141.01498, 340685.0], [158.04167, 9035608.0], [311.03952, 2283440.0]]}, {"scannumber": "3192", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H10N2OCl2", "inchikey": "XMTQQYYKAHVGBJ-UHFFFAOYSA-N", "smiles": "OC(=Nc1ccc(c(c1)Cl)Cl)N(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"123.99487": "Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True", "125.00295": "Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False", "132.96072": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "159.97182": "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True", "172.96721": "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2", "187.96654": "Theoretical m/z 187.966449, Mass diff 0 (0.48 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Diuron", "retention_time": 5.711479, "precursor_mz": 233.0248, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[123.99487, 30141.0], [125.00295, 82231.0], [132.96072, 233186.0], [151.03258, 25890.0], [152.99777, 66942.0], [159.97182, 940217.0], [172.96721, 73012.0], [187.96654, 38425.0]]}, {"scannumber": "1320", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H13NO4", "inchikey": "SDKQRNRRDYRQKY-UHFFFAOYSA-N", "smiles": "CN=C(Oc1ccccc1C1OCCO1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"95.04929": "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "123.04434": "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC=1C=CC=CC1CO, Annotation [C7H8O2-H]+, Rule of HR True", "162.05486": "Theoretical m/z 162.054956, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True", "167.07042": "Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC=1C=CC=CC1C2OCCO2, Annotation [C9H10O3+H]+, Rule of HR True"}, "num_peaks": "6", "compound_name": "Dioxacarb", "retention_time": 2.808769, "precursor_mz": 224.092, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[95.04929, 26554.0], [123.04434, 805609.0], [162.05486, 264649.0], [167.07042, 1519113.0], [208.95668, 21966.0], [224.12801, 18664.0]]}, {"scannumber": "1667", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H13NO4", "inchikey": "XEGGRYVFLWGFHI-UHFFFAOYSA-N", "smiles": "CN=C(Oc1cccc2c1OC(O2)(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"109.02843": "Theoretical m/z 109.028408, Mass diff 0 (0.2 ppm), SMILES OC1=CC=CC(O)=C1, Annotation [C6H6O2-H]+, Rule of HR True", "167.07042": "Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC1=CC=CC=2OC(OC12)(C)C, Annotation [C9H10O3+H]+, Rule of HR True", "224.092": "Theoretical m/z 224.091734, Mass diff 0 (1.19 ppm), SMILES OC(=NC)OC1=CC=CC=2OC(OC12)(C)C, Annotation [C11H13NO4+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Bendiocarb", "retention_time": 4.036841, "precursor_mz": 224.092, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[109.02843, 576717.0], [167.07042, 2075283.0], [224.092, 50305.0], [224.12801, 22894.0]]}, {"scannumber": "2735", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H17NO2", "inchikey": "DIRFUJHNVNOBMY-VIFPVBQESA-N", "smiles": "CCC(c1ccccc1OC(=NC)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"95.04929": "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "151.1118": "Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=CC=CC1C(C)CC, Annotation [C10H14O+H]+, Rule of HR True", "152.07103": "Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True", "208.13309": "Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)CC, Annotation [C12H17NO2+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Fenobucarb", "retention_time": 5.279047, "precursor_mz": 208.1339, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[95.04929, 2304002.0], [151.1118, 339052.0], [152.07103, 1283617.0], [208.13309, 261671.0], [208.15242, 67196.0]]}, {"scannumber": "7794", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H11N2O3ClF6", "inchikey": "RYLHNOVXKPXDIP-UHFFFAOYSA-N", "smiles": "OC(=Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)N=C(c1c(F)cccc1F)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"140.03102": "Theoretical m/z 140.030628, Mass diff 0 (2.8 ppm), SMILES FC1=CC=CC(F)=C1C=N, Annotation [C7H5F2N-H]+, Rule of HR True", "141.01498": "Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O", "158.04167": "Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True", "306.03055": "Theoretical m/z 306.030348, Mass diff 0 (0.66 ppm), SMILES FC1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1N, Annotation [C13H8ClF4NO+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Flufenoxuron", "retention_time": 7.258582, "precursor_mz": 489.044, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[140.03102, 198040.0], [141.01498, 8731300.0], [141.02489, 125031.0], [158.04167, 5469943.0], [306.03055, 226666.0], [326.76685, 460767.0], [328.76389, 301405.0], [407.68225, 401379.0], [409.68002, 103253.0]]}, {"scannumber": "1879", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H11N2OF3", "inchikey": "RZILCCPWPBTYDO-UHFFFAOYSA-N", "smiles": "OC(=Nc1cccc(c1)C(F)(F)F)N(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"133.02617": "Theoretical m/z 133.02651, Mass diff 0 (0 ppm), Formula C6H4F3", "140.03056": "Theoretical m/z 140.030633, Mass diff 0 (0.52 ppm), SMILES FC(F)C=1C=CC=C(N)C1, Annotation [C7H7F2N-3H]+, Rule of HR True", "141.02579": "Theoretical m/z 141.02643, Mass diff 0 (0 ppm), Formula C6H3F2N2", "145.02599": "Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True", "160.037": "Theoretical m/z 160.036853, Mass diff 0 (0.92 ppm), SMILES FC(F)(F)C=1C=CC=C(N)C1, Annotation [C7H6F3N-H]+, Rule of HR True", "163.0365": "Theoretical m/z 163.037074, Mass diff 0 (0 ppm), Formula C7H6F3O", "168.02554": "Theoretical m/z 168.025552, Mass diff 0 (0.07 ppm), SMILES FC(F)C=1C=CC=C(N=CO)C1, Annotation [C8H7F2NO-3H]+, Rule of HR True", "173.03194": "Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2", "178.04784": "Theoretical m/z 178.047974, Mass diff 0 (0 ppm), Formula C7H7F3NO", "188.03226": "Theoretical m/z 188.031772, Mass diff 0 (2.59 ppm), SMILES FC(F)(F)C=1C=CC=C(N=CO)C1, Annotation [C8H6F3NO-H]+, Rule of HR True", "192.06305": "Theoretical m/z 192.063624, Mass diff 0 (0 ppm), Formula C8H9F3NO"}, "num_peaks": "14", "compound_name": "Fluometuron", "retention_time": 4.295248, "precursor_mz": 233.0903, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[133.02617, 72647.0], [140.03056, 412576.0], [141.02579, 30382.0], [145.02599, 1001995.0], [148.03093, 43335.0], [160.03375, 16242.0], [160.037, 1435798.0], [163.0365, 19807.0], [168.02554, 576288.0], [173.03194, 272722.0], [173.50755, 34131.0], [178.04784, 113811.0], [188.03226, 109696.0], [192.06305, 82452.0]]}, {"scannumber": "3521", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H10N3OCl", "inchikey": "GPXLRLUVLMHHIK-UHFFFAOYSA-N", "smiles": "OC(=Nc1ccccc1)Nc1ccnc(c1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"93.04498": "Theoretical m/z 93.044727, Mass diff 0 (2.72 ppm), SMILES N=1C=CC(N)=CC1, Annotation [C5H6N2-H]+, Rule of HR True", "94.06544": "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True", "111.05567": "Theoretical m/z 111.055838, Mass diff 0 (0 ppm), Formula C5H7N2O", "129.02182": "Theoretical m/z 129.021406, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC(N)=C1, Annotation [C5H5ClN2+H]+, Rule of HR True", "155.00107": "Theoretical m/z 155.001215, Mass diff 0 (0 ppm), Formula C6H4ClN2O"}, "num_peaks": "6", "compound_name": "Forchlorfenuron", "retention_time": 6.068144, "precursor_mz": 248.0593, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[93.04498, 1144138.0], [94.06544, 222850.0], [111.05567, 15214406.0], [129.02182, 20609304.0], [137.03458, 1954463.0], [155.00107, 2962225.0]]}, {"scannumber": "1109", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H15NO4", "inchikey": "RHSUJRQZTQNSLL-JTQLQIEISA-N", "smiles": "CN=C(Oc1cccc2c1OC(C2O)(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"135.08051": "Theoretical m/z 135.080448, Mass diff 0 (0.46 ppm), SMILES O(C=1C=CC=CC1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True", "163.07562": "Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1C=2C=CC=CC2OC1(C)C, Annotation [C10H12O2-H]+, Rule of HR True", "181.08611": "Theoretical m/z 181.08592, Mass diff 0 (1.05 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C10H12O3+H]+, Rule of HR True", "207.06541": "Theoretical m/z 207.065734, Mass diff 0 (0 ppm), Formula C11H11O4", "220.09669": "Theoretical m/z 220.09682, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C12H15NO3-H]+, Rule of HR True", "238.10802": "Theoretical m/z 238.107389, Mass diff 0.001 (2.65 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C12H15NO4+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "3-Hydroxycarbofuran", "retention_time": 2.534817, "precursor_mz": 238.1075, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[135.08051, 61121.0], [163.07562, 1270756.0], [181.08611, 3459316.0], [207.06541, 67306.0], [208.95668, 38515.0], [220.09669, 446913.0], [238.10802, 398788.0]]}, {"scannumber": "7519", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H17N3O7ClF3", "inchikey": "VBCVPMMZEGZULK-NRFANRHFSA-N", "smiles": "COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"104.04956": "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N", "127.04175": "Theoretical m/z 127.042199, Mass diff 0 (0 ppm), Formula C9H5N", "128.06201": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "132.04463": "Theoretical m/z 132.044939, Mass diff 0 (0 ppm), Formula C8H6NO", "134.0237": "Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2", "137.0152": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "142.06526": "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N", "149.01559": "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C2C(=C1)CCC2, Annotation [C9H9Cl-3H]+, Rule of HR True", "150.0106": "Theoretical m/z 150.011052, Mass diff 0 (0 ppm), Formula C8H5ClN", "155.06065": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "160.05058": "Theoretical m/z 160.051087, Mass diff 0 (0 ppm), Formula C8H6N3O", "162.01057": "Theoretical m/z 162.010507, Mass diff 0 (0.39 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-3H]+, Rule of HR True", "163.01862": "Theoretical m/z 163.018332, Mass diff 0 (1.77 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-2H]+, Rule of HR False", "163.03091": "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl", "164.02652": "Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-H]+, Rule of HR True", "165.03412": "Theoretical m/z 165.033982, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN]+, Rule of HR False", "167.0258": "Theoretical m/z 167.025821, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C2C(=C1)CC(O)C2, Annotation [C9H9ClO-H]+, Rule of HR True", "168.02145": "Theoretical m/z 168.022072, Mass diff 0 (0 ppm), Formula C3H4F2N3O3", "174.99464": "Theoretical m/z 174.994521, Mass diff 0 (0.68 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-5H]+, Rule of HR True", "177.01054": "Theoretical m/z 177.010171, Mass diff 0 (2.08 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-3H]+, Rule of HR True", "177.03394": "Theoretical m/z 177.03404, Mass diff 0 (0 ppm), Formula C13H5O", "179.02611": "Theoretical m/z 179.025821, Mass diff 0 (1.61 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-H]+, Rule of HR True", "180.02089": "Theoretical m/z 180.021076, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO-H]+, Rule of HR True", "182.03682": "Theoretical m/z 182.036726, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO+H]+, Rule of HR True", "189.02151": "Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2", "190.00526": "Theoretical m/z 190.005416, Mass diff 0 (0.82 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-5H]+, Rule of HR True", "190.04744": "Theoretical m/z 190.047738, Mass diff 0 (0 ppm), Formula C7H10O6", "194.03688": "Theoretical m/z 194.036716, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-H]+, Rule of HR True", "195.02061": "Theoretical m/z 195.02074, Mass diff 0 (0.67 ppm), SMILES O=CC1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO2-H]+, Rule of HR True", "203.01863": "Theoretical m/z 203.018866, Mass diff 0 (1.16 ppm), SMILES O=CNC1=CC=C(OC(F)(F)F)C=C1, Annotation [C8H6F3NO2-2H]+, Rule of HR False", "204.00897": "Theoretical m/z 204.008496, Mass diff 0 (2.33 ppm), SMILES ClC=1C=CC=2C3=NNCOC3CC2C1, Annotation [C10H9ClN2O-4H]+, Rule of HR False", "207.02065": "Theoretical m/z 207.02073, Mass diff 0 (0.39 ppm), SMILES O=C(OC)C1CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO2-3H]+, Rule of HR True", "208.01628": "Theoretical m/z 208.015979, Mass diff 0 (1.44 ppm), SMILES O=CC1(O)C(=N)C2=CC=C(Cl)C=C2C1, Annotation [C10H8ClNO2-H]+, Rule of HR True", "215.04312": "Theoretical m/z 215.043474, Mass diff 0 (0 ppm), Formula C5H12ClN2O5", "217.01668": "Theoretical m/z 217.016865, Mass diff 0 (0 ppm), Formula C11H6ClN2O", "218.04218": "Theoretical m/z 218.042337, Mass diff 0 (0.72 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NCOC, Annotation [C9H10F3NO2-3H]+, Rule of HR True", "219.03232": "Theoretical m/z 219.032516, Mass diff 0 (0 ppm), Formula C11H8ClN2O", "223.01553": "Theoretical m/z 223.015649, Mass diff 0 (0.53 ppm), SMILES O=C(OC)C1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO3-3H]+, Rule of HR True"}, "num_peaks": "38", "compound_name": "Indoxacarb", "retention_time": 7.23968, "precursor_mz": 528.0795, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[104.04956, 303700.0], [127.04175, 99545.0], [128.06201, 117126.0], [132.04463, 290691.0], [134.0237, 264912.0], [137.0152, 94534.0], [142.06526, 75186.0], [149.01559, 214826.0], [150.0106, 1405054.0], [155.06065, 232073.0], [160.05058, 254333.0], [162.01057, 1521152.0], [163.01862, 86648.0], [163.03091, 132653.0], [164.02652, 208730.0], [165.03412, 90438.0], [167.0258, 357529.0], [168.02145, 1690027.0], [174.99464, 101678.0], [177.01054, 92638.0], [177.03394, 231314.0], [179.02611, 358184.0], [180.02089, 413839.0], [182.03682, 119810.0], [189.02151, 643960.0], [190.00526, 1446936.0], [190.04744, 486518.0], [194.03688, 93119.0], [195.02061, 551503.0], [203.01863, 7362278.0], [204.00897, 308332.0], [207.02065, 269934.0], [208.01628, 221573.0], [215.04312, 81774.0], [217.01668, 489943.0], [218.04218, 536326.0], [219.03232, 457473.0], [223.01553, 87858.0]]}, {"scannumber": "3798", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H28N2O3", "inchikey": "NWUWYYSKZYIQAE-WMCAAGNKSA-N", "smiles": "CC(OC(=NC(C(=NC(c1ccc(cc1)C)C)O)C(C)C)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"116.07085": "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NC)OC(C)C, Annotation [C5H11NO2-H]+, Rule of HR True", "117.10262": "Theoretical m/z 117.10224, Mass diff 0 (3.25 ppm), SMILES N=C(O)C(N)C(C)C, Annotation [C5H12N2O+H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=C(C=CC1C)CC, Annotation [C9H12-H]+, Rule of HR True", "144.06569": "Theoretical m/z 144.065515, Mass diff 0 (1.22 ppm), SMILES OC(=NCCO)OC(C)C, Annotation [C6H13NO3-3H]+, Rule of HR True", "158.11795": "Theoretical m/z 158.117557, Mass diff 0 (2.48 ppm), SMILES OC(=NCC(C)C)OC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True", "161.09248": "Theoretical m/z 161.09207, Mass diff 0 (2.55 ppm), SMILES N=C(O)CN=C(O)OC(C)C, Annotation [C6H12N2O3+H]+, Rule of HR True", "186.11298": "Theoretical m/z 186.113018, Mass diff -0.001 (0 ppm), Formula C9H16NO3", "203.13902": "Theoretical m/z 203.139021, Mass diff 0 (0 ppm), SMILES N=C(O)C(N=C(O)OC(C)C)C(C)C, Annotation [C9H18N2O3+H]+, Rule of HR True", "321.21719": "Theoretical m/z 321.217268, Mass diff 0 (0.24 ppm), SMILES OC(=NC(C(O)=NC(C1=CC=C(C=C1)C)C)C(C)C)OC(C)C, Annotation [C18H28N2O3+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Iprovalicarb", "retention_time": 6.291288, "precursor_mz": 321.218, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[116.07085, 2061421.0], [117.10262, 213026.0], [119.0857, 8088768.0], [144.06569, 976637.0], [158.11795, 349762.0], [161.09248, 110448.0], [186.11298, 1809182.0], [203.13902, 3619220.0], [321.21719, 658523.0]]}, {"scannumber": "2221", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H18N2O", "inchikey": "PUIYMUZLKQOUOZ-UHFFFAOYSA-N", "smiles": "O=C(N(C)C)Nc1ccc(cc1)C(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05442": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.04957": "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "93.07003": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "103.05439": "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True", "104.0621": "Theoretical m/z 104.062048, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-2H]+, Rule of HR False", "105.04477": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "105.06991": "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True", "106.06517": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "107.08563": "Theoretical m/z 107.085524, Mass diff 0 (0.99 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10+H]+, Rule of HR True", "108.08108": "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N", "109.0651": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "115.05431": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06998": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.06519": "Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-3H]+, Rule of HR True", "119.0606": "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2", "119.07315": "Theoretical m/z 119.072951, Mass diff 0 (1.67 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-2H]+, Rule of HR False", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES O=CNC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "134.0966": "Theoretical m/z 134.096424, Mass diff 0 (1.31 ppm), SMILES NC1=CC=C(C=C1)C(C)C, Annotation [C9H13N-H]+, Rule of HR True", "137.09615": "Theoretical m/z 137.09664, Mass diff 0 (0 ppm), Formula C9H13O", "147.0919": "Theoretical m/z 147.092223, Mass diff 0 (0 ppm), Formula C9H11N2", "162.09142": "Theoretical m/z 162.091343, Mass diff 0 (0.48 ppm), SMILES O=CNC1=CC=C(C=C1)C(C)C, Annotation [C10H13NO-H]+, Rule of HR True", "165.10242": "Theoretical m/z 165.102232, Mass diff 0 (1.14 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O+H]+, Rule of HR True"}, "num_peaks": "27", "compound_name": "Isoproturon", "retention_time": 4.953308, "precursor_mz": 207.1494, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05442, 804905.0], [92.04957, 254047.0], [93.0575, 33128.0], [93.07003, 116103.0], [94.06519, 63492.0], [95.04929, 164116.0], [103.05439, 51947.0], [104.0621, 43995.0], [105.04477, 78368.0], [105.06991, 101627.0], [106.06517, 86652.0], [107.08415, 19657.0], [107.08563, 575392.0], [108.08108, 26529.0], [109.0651, 34575.0], [115.05431, 109513.0], [117.06998, 312366.0], [118.06519, 123299.0], [119.0606, 36796.0], [119.07315, 606574.0], [120.04464, 242145.0], [132.08089, 72884.0], [134.0966, 1730390.0], [137.09615, 58215.0], [147.0919, 129941.0], [162.09142, 42617.0], [165.10242, 74899.0]]}, {"scannumber": "3991", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H10N2O2Cl2", "inchikey": "XKJMBINCVNINCA-UHFFFAOYSA-N", "smiles": "CON(C(=Nc1ccc(c(c1)Cl)Cl)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"123.99524": "Theoretical m/z 123.994851, Mass diff 0 (3.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True", "125.00295": "Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False", "126.01085": "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True", "127.0187": "Theoretical m/z 127.018327, Mass diff 0 (2.94 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False", "132.96072": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.00574": "Theoretical m/z 142.005966, Mass diff 0 (0 ppm), Formula C6H5ClNO", "153.02165": "Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2", "159.97182": "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True", "160.97951": "Theoretical m/z 160.979356, Mass diff 0 (0.96 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N]+, Rule of HR False", "165.02161": "Theoretical m/z 165.021402, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(N=CNC)C=C1, Annotation [C8H9ClN2-3H]+, Rule of HR True", "167.0009": "Theoretical m/z 167.001215, Mass diff 0 (0 ppm), Formula C7H4ClN2O", "173.98759": "Theoretical m/z 173.987181, Mass diff 0 (2.35 ppm), SMILES ClC1=CC=C(N=C)C=C1Cl, Annotation [C7H5Cl2N+H]+, Rule of HR True", "181.0168": "Theoretical m/z 181.016321, Mass diff 0 (2.65 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1, Annotation [C8H9ClN2O-3H]+, Rule of HR True", "216.99352": "Theoretical m/z 216.993, Mass diff 0.001 (2.4 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1Cl, Annotation [C8H8Cl2N2O-H]+, Rule of HR True"}, "num_peaks": "17", "compound_name": "Linuron", "retention_time": 6.428301, "precursor_mz": 249.0202, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[123.99524, 160993.0], [125.00295, 934482.0], [126.01085, 53171.0], [127.0187, 34132.0], [132.96072, 2098030.0], [133.96875, 42332.0], [142.00574, 58394.0], [153.02165, 907640.0], [154.02942, 31975.0], [159.97182, 1453641.0], [160.97951, 1564652.0], [165.02161, 76894.0], [167.0009, 34764.0], [173.98759, 32777.0], [181.0168, 457538.0], [182.02429, 570846.0], [216.99352, 182540.0]]}, {"scannumber": "2948", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11N2O2Br", "inchikey": "WLFDQEVORAMCIM-UHFFFAOYSA-N", "smiles": "CON(C(=O)Nc1ccc(cc1)Br)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"90.03403": "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True", "91.04183": "Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False", "92.04957": "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "110.06014": "Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO", "119.0606": "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2", "131.06062": "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2", "142.94916": "Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br", "147.05553": "Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True", "169.95995": "Theoretical m/z 169.95998, Mass diff 0 (0.17 ppm), SMILES BrC1=CC=C(N)C=C1, Annotation [C6H6BrN-H]+, Rule of HR True", "183.97557": "Theoretical m/z 183.976186, Mass diff 0 (0 ppm), Formula C7H7BrN", "226.98169": "Theoretical m/z 226.981449, Mass diff 0 (1.06 ppm), SMILES O=C(NC1=CC=C(Br)C=C1)NC, Annotation [C8H9BrN2O-H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Metobromuron", "retention_time": 5.555997, "precursor_mz": 259.0081, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.03403, 60649.0], [91.04183, 2389714.0], [92.04957, 214805.0], [93.0575, 47461.0], [110.06014, 105724.0], [119.0606, 1438162.0], [120.06829, 52547.0], [131.06062, 84354.0], [142.94916, 1281698.0], [147.05553, 745419.0], [148.06332, 717928.0], [169.95995, 3654354.0], [170.96819, 2866842.0], [183.97557, 70285.0], [226.98169, 352678.0]]}, {"scannumber": "2345", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11N2O2Cl", "inchikey": "LKJPSUCKSLORMF-UHFFFAOYSA-N", "smiles": "CON(C(=O)Nc1ccc(cc1)Cl)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"90.03403": "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True", "91.04183": "Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "119.0606": "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2", "126.01085": "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True", "127.01831": "Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False", "131.06062": "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2", "140.02657": "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN", "141.02174": "Theoretical m/z 141.021951, Mass diff 0 (0 ppm), Formula C6H6ClN2", "147.05553": "Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True", "183.03224": "Theoretical m/z 183.031971, Mass diff 0 (1.47 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1)NC, Annotation [C8H9ClN2O-H]+, Rule of HR True"}, "num_peaks": "16", "compound_name": "Monolinuron", "retention_time": 5.086284, "precursor_mz": 215.0587, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.03403, 245033.0], [91.04183, 266487.0], [92.0498, 149734.0], [93.0575, 65470.0], [98.99973, 5081895.0], [100.00744, 171810.0], [119.0606, 1725493.0], [120.06829, 76212.0], [126.01085, 4292995.0], [127.01831, 4179362.0], [131.06062, 91755.0], [140.02657, 95768.0], [141.02174, 52283.0], [147.05553, 873918.0], [148.06332, 1071865.0], [183.03224, 448058.0]]}, {"scannumber": "6056", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H19NO4", "inchikey": "HJUFTIJOISQSKQ-UHFFFAOYSA-N", "smiles": "CCOC(=NCCOc1ccc(cc1)Oc1ccccc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"88.03963": "Theoretical m/z 88.039302, Mass diff 0 (3.72 ppm), SMILES N=C(O)OCC, Annotation [C3H7NO2-H]+, Rule of HR True", "116.07085": "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NCC)OCC, Annotation [C5H11NO2-H]+, Rule of HR True", "256.09756": "Theoretical m/z 256.09682, Mass diff 0.001 (2.89 ppm), SMILES OC=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C15H15NO3-H]+, Rule of HR True", "302.13986": "Theoretical m/z 302.138685, Mass diff 0.001 (3.89 ppm), SMILES OC(=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1)OCC, Annotation [C17H19NO4+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Fenoxycarb", "retention_time": 7.007411, "precursor_mz": 302.1392, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[88.03963, 3398675.0], [116.07085, 7870537.0], [256.09756, 3714539.0], [302.13986, 4154405.0]]}, {"scannumber": "1173", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H12N2O", "inchikey": "XXOYNJXVWVNOOJ-UHFFFAOYSA-N", "smiles": "CN(C(=Nc1ccccc1)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.04957": "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "105.04477": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Fenuron", "retention_time": 2.603287, "precursor_mz": 165.1026, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.94795, 13666.0], [92.04957, 465012.0], [93.0575, 10288.0], [95.0478, 10698.0], [95.04929, 620773.0], [104.96333, 7099.0], [105.04477, 391134.0], [120.04464, 89335.0]]}, {"scannumber": "2001", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO2", "inchikey": "QBSJMKIUCUGGNG-UHFFFAOYSA-N", "smiles": "CN=C(Oc1ccccc1C(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"95.04929": "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "137.09615": "Theoretical m/z 137.096098, Mass diff 0 (0.38 ppm), SMILES OC=1C=CC=CC1C(C)C, Annotation [C9H12O+H]+, Rule of HR True", "152.07103": "Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True", "194.11743": "Theoretical m/z 194.117552, Mass diff 0 (0.63 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)C, Annotation [C11H15NO2+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Isoprocarb", "retention_time": 4.552796, "precursor_mz": 194.1181, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[95.04929, 1741248.0], [137.09615, 1255669.0], [152.07103, 658146.0], [194.11743, 393850.0]]}, {"scannumber": "8910", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H18N3O4Cl", "inchikey": "HZRSNVGNWUDEFX-UHFFFAOYSA-N", "smiles": "COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"162.0554": "Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True", "163.06332": "Theoretical m/z 163.062781, Mass diff 0.001 (3.31 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-2H]+, Rule of HR False", "164.07108": "Theoretical m/z 164.070606, Mass diff 0 (2.89 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-H]+, Rule of HR True", "194.08186": "Theoretical m/z 194.081165, Mass diff 0.001 (3.58 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1C, Annotation [C10H13NO3-H]+, Rule of HR True", "296.05969": "Theoretical m/z 296.058526, Mass diff 0.001 (3.93 ppm), SMILES ClC1=CC=C(C=C1)N2N=C(OCC=3C=CC=CC3N)C=C2, Annotation [C16H14ClN3O-3H]+, Rule of HR True", "324.05402": "Theoretical m/z 324.05343, Mass diff 0.001 (1.82 ppm), SMILES O=CNC=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C17H14ClN3O2-3H]+, Rule of HR True", "356.08151": "Theoretical m/z 356.080194, Mass diff -0.002 (0 ppm), Formula C18H15ClN3O3", "388.10776": "Theoretical m/z 388.105848, Mass diff 0.002 (4.93 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C19H18ClN3O4+H]+, Rule of HR True"}, "num_peaks": "11", "compound_name": "Pyraclostrobin", "retention_time": 7.421628, "precursor_mz": 388.107, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[162.0554, 983545.0], [163.06332, 1950324.0], [164.07108, 4818863.0], [194.08186, 23217608.0], [296.05423, 282175.0], [296.05969, 5986147.0], [324.05402, 1024635.0], [356.07611, 701579.0], [356.08151, 2958382.0], [357.08807, 317478.0], [388.10776, 6476718.0]]}, {"scannumber": "3358", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H20N2O", "inchikey": "JXVIIQLNUPXOII-UHFFFAOYSA-N", "smiles": "CC1CCCCC1NC(=Nc1ccccc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "94.06544": "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "97.10134": "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True", "105.04506": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "137.07117": "Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Siduron_1", "retention_time": 5.922128, "precursor_mz": 233.1652, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.0498, 933541.0], [93.0575, 170423.0], [94.06544, 14211722.0], [95.04929, 2073643.0], [97.10134, 599721.0], [105.04506, 1075144.0], [120.04464, 1602718.0], [137.07117, 1760320.0]]}, {"scannumber": "3451", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H20N2O", "inchikey": "JXVIIQLNUPXOII-UHFFFAOYSA-N", "smiles": "CC1CCCCC1NC(=Nc1ccccc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.04957": "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "97.10134": "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True", "105.04477": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "137.07117": "Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Siduron_2", "retention_time": 6.048454, "precursor_mz": 233.1654, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.04957, 227079.0], [93.0575, 48287.0], [94.06519, 3308508.0], [95.04929, 491391.0], [97.10134, 147324.0], [105.04477, 331107.0], [120.04464, 414038.0], [137.07117, 494688.0]]}, {"scannumber": "6489", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H16NOClS", "inchikey": "QHTQREMOGMZHJV-UHFFFAOYSA-N", "smiles": "CCN(C(=O)SCc1ccc(cc1)Cl)CC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03883": "Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "125.01533": "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Thiobencarb", "retention_time": 7.094566, "precursor_mz": 258.0717, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03883, 1114558.0], [98.99973, 585236.0], [125.01533, 28327212.0]]}, {"scannumber": "5946", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H10N2O3ClF3", "inchikey": "XAIPTRIXGHTTNT-UHFFFAOYSA-N", "smiles": "O=C(N=C(c1ccccc1Cl)O)Nc1ccc(cc1)OC(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"113.01541": "Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "129.01042": "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO", "138.011": "Theoretical m/z 138.010502, Mass diff 0 (3.61 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True", "138.99484": "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO", "156.02116": "Theoretical m/z 156.02107, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=CC1C(=N)O, Annotation [C7H6ClNO+H]+, Rule of HR True", "178.04784": "Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Triflumuron", "retention_time": 6.978649, "precursor_mz": 359.0412, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[113.01541, 658622.0], [129.01042, 138249.0], [138.011, 140957.0], [138.99484, 9851099.0], [139.00452, 474854.0], [156.02116, 3353307.0], [178.04784, 200379.0]]}, {"scannumber": "3629", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H13NO2", "inchikey": "VXPLXMJHHKHSOA-UHFFFAOYSA-N", "smiles": "CC(OC(=Nc1ccccc1)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05442": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "96.04461": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "106.02882": "Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO", "109.02843": "Theoretical m/z 109.028954, Mass diff 0 (0 ppm), Formula C6H5O2", "117.0574": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "124.03935": "Theoretical m/z 124.039853, Mass diff 0 (0 ppm), Formula C6H6NO2", "134.0237": "Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2"}, "num_peaks": "13", "compound_name": "Propham", "retention_time": 6.134321, "precursor_mz": 180.1022, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05442, 8291.0], [93.0575, 2806.0], [95.04929, 8647.0], [96.04461, 67785.0], [97.02845, 206258.0], [105.0335, 4841.0], [105.04477, 6538.0], [106.02882, 185730.0], [109.02843, 2611.0], [117.0574, 2236.0], [124.03935, 187312.0], [134.0237, 14609.0], [152.0343, 3135.0]]}, {"scannumber": "1562", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO3", "inchikey": "ISRUGXGCCGIOQO-UHFFFAOYSA-N", "smiles": "CN=C(Oc1ccccc1OC(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"93.03366": "Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True", "111.04436": "Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True", "153.09126": "Theoretical m/z 153.091001, Mass diff 0 (1.69 ppm), SMILES OC=1C=CC=CC1OC(C)C, Annotation [C9H12O2+H]+, Rule of HR True", "168.06589": "Theoretical m/z 168.065519, Mass diff 0 (2.21 ppm), SMILES OC(=NC)OC=1C=CC=CC1O, Annotation [C8H9NO3+H]+, Rule of HR True", "210.11256": "Theoretical m/z 210.112471, Mass diff 0 (0.43 ppm), SMILES OC(=NC)OC=1C=CC=CC1OC(C)C, Annotation [C11H15NO3+H]+, Rule of HR True"}, "num_peaks": "6", "compound_name": "Propoxur", "retention_time": 3.894733, "precursor_mz": 210.1129, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[93.03366, 11976.0], [111.04436, 1112660.0], [153.09126, 254920.0], [168.06589, 785437.0], [199.97662, 26875.0], [210.11256, 38244.0]]}, {"scannumber": "4942", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H16N2OCl2", "inchikey": "CCGPUGMWYLICGL-UHFFFAOYSA-N", "smiles": "CCCCN(C(=Nc1ccc(c(c1)Cl)Cl)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"114.09161": "Theoretical m/z 114.091889, Mass diff 0 (0 ppm), Formula C6H12NO", "123.99487": "Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True", "125.00258": "Theoretical m/z 125.002676, Mass diff 0 (0.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False", "127.01831": "Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False", "132.96072": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "159.97182": "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True", "161.98734": "Theoretical m/z 161.987181, Mass diff 0 (0.98 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N+H]+, Rule of HR True", "172.9666": "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2", "187.96652": "Theoretical m/z 187.966449, Mass diff 0 (0.38 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Neburon", "retention_time": 6.834164, "precursor_mz": 275.0721, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[88.11217, 614563.0], [114.09161, 31817.0], [123.99487, 30163.0], [125.00258, 66386.0], [127.01831, 315476.0], [132.96072, 198326.0], [152.99777, 149347.0], [159.97182, 1502459.0], [161.98734, 127589.0], [172.9666, 45053.0], [173.50816, 20256.0], [187.96652, 106090.0]]}, {"scannumber": "1410", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H18N4O2", "inchikey": "YFGYUFNIOHWBOB-UHFFFAOYSA-N", "smiles": "CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.07622": "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CNC)CC, Annotation [C4H10N2-H]+, Rule of HR True", "109.07641": "Theoretical m/z 109.076025, Mass diff 0 (3.53 ppm), SMILES N=1C=NC(=C(C1)C)C, Annotation [C6H8N2+H]+, Rule of HR True", "123.0557": "Theoretical m/z 123.055286, Mass diff 0 (3.36 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O-H]+, Rule of HR True", "137.07117": "Theoretical m/z 137.071488, Mass diff 0 (0 ppm), Formula C7H9N2O", "139.08681": "Theoretical m/z 139.087138, Mass diff 0 (0 ppm), Formula C7H11N2O", "150.10287": "Theoretical m/z 150.102573, Mass diff 0 (1.98 ppm), SMILES N=1C=C(C(=NC1N(C)C)C)C, Annotation [C8H13N3-H]+, Rule of HR True", "152.08211": "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC=1N=C(N=C(C1C)C)NC, Annotation [C7H11N3O-H]+, Rule of HR True", "166.09756": "Theoretical m/z 166.097492, Mass diff 0 (0.41 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True", "168.11327": "Theoretical m/z 168.113142, Mass diff 0 (0.76 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O+H]+, Rule of HR True", "180.11363": "Theoretical m/z 180.113687, Mass diff 0 (0 ppm), Formula C9H14N3O", "182.12914": "Theoretical m/z 182.129337, Mass diff 0 (0 ppm), Formula C9H16N3O", "195.16029": "Theoretical m/z 195.160972, Mass diff 0 (0 ppm), Formula C10H19N4"}, "num_peaks": "16", "compound_name": "Pirimicarb", "retention_time": 2.886323, "precursor_mz": 239.1508, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.07622, 1062158.0], [94.05271, 17085.0], [109.07641, 1234692.0], [123.0557, 18419.0], [124.06345, 155955.0], [137.07117, 726268.0], [138.0789, 659866.0], [139.08681, 37108.0], [150.10287, 446134.0], [152.08211, 433568.0], [166.09756, 38582.0], [167.10577, 250650.0], [168.11327, 14402.0], [180.11363, 53047.0], [182.12914, 1046026.0], [195.16029, 68565.0]]}, {"scannumber": "3089", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H17NO2", "inchikey": "DTAPQAJKAFRNJB-UHFFFAOYSA-N", "smiles": "CN=C(Oc1cc(C)cc(c1)C(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"109.0651": "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True", "151.1118": "Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=C(C=C(C1)C(C)C)C, Annotation [C10H14O+H]+, Rule of HR True", "208.13309": "Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=C(C=C(C1)C(C)C)C, Annotation [C12H17NO2+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Promecarb", "retention_time": 5.65392, "precursor_mz": 208.1339, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[109.0651, 1911986.0], [151.1118, 3833728.0], [208.13309, 173991.0]]}, {"scannumber": "2984", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H17N5S", "inchikey": "RQVYBGPQFYCBGX-UHFFFAOYSA-N", "smiles": "CCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "91.03273": "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(=C)C(=NCC)N, Annotation [C4H9N3-3H]+, Rule of HR True", "102.03746": "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "113.08218": "Theoretical m/z 113.082172, Mass diff 0 (0.07 ppm), SMILES N(=CN)C(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True", "116.0279": "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True", "140.09331": "Theoretical m/z 140.093077, Mass diff 0 (1.67 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5+H]+, Rule of HR True", "144.05919": "Theoretical m/z 144.058994, Mass diff 0 (1.36 ppm), SMILES N(=CSC)C(=NCC)N, Annotation [C5H11N3S-H]+, Rule of HR True", "158.04967": "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True", "184.06534": "Theoretical m/z 184.065143, Mass diff 0 (1.07 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S-H]+, Rule of HR True", "186.08095": "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True", "228.12772": "Theoretical m/z 228.127745, Mass diff 0 (0.11 ppm), SMILES N=1C(=NCC)NC(=NC(C)C)NC1SC, Annotation [C9H17N5S+H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Ametryn", "retention_time": 4.38309, "precursor_mz": 228.1282, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 494786.0], [91.03273, 2410460.0], [96.05421, 57071.0], [96.05572, 4102907.0], [102.03746, 125646.0], [110.04619, 527391.0], [113.08218, 433234.0], [116.0279, 3479269.0], [138.07761, 1659836.0], [140.09331, 43027.0], [144.05919, 1428619.0], [158.04967, 1355067.0], [184.06534, 61690.0], [186.08095, 4152044.0], [228.12772, 94575.0]]}, {"scannumber": "7002", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H17N3O5", "inchikey": "WFDXOXNFNRHQEC-UHFFFAOYSA-N", "smiles": "COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"120.04499": "Theoretical m/z 120.044393, Mass diff 0.001 (4.97 ppm), SMILES N#CC=1C=CC=CC1O, Annotation [C7H5NO+H]+, Rule of HR True", "129.04543": "Theoretical m/z 129.045273, Mass diff -0.001 (0 ppm), Formula C8H5N2", "130.0406": "Theoretical m/z 130.040522, Mass diff -0.001 (0 ppm), Formula C7H4N3", "133.05293": "Theoretical m/z 133.052764, Mass diff -0.001 (0 ppm), Formula C8H7NO", "134.06076": "Theoretical m/z 134.060589, Mass diff -0.001 (0 ppm), Formula C8H8NO", "141.04556": "Theoretical m/z 141.045273, Mass diff -0.001 (0 ppm), Formula C9H5N2", "143.06114": "Theoretical m/z 143.060923, Mass diff -0.001 (0 ppm), Formula C9H7N2", "145.02927": "Theoretical m/z 145.028954, Mass diff -0.001 (0 ppm), Formula C9H5O2", "145.0527": "Theoretical m/z 145.052216, Mass diff 0 (3.33 ppm), SMILES N#CC=1C=CC=CC1OC=C, Annotation [C9H7NO]+, Rule of HR False", "155.06116": "Theoretical m/z 155.060923, Mass diff -0.001 (0 ppm), Formula C10H7N2", "156.04523": "Theoretical m/z 156.044939, Mass diff -0.001 (0 ppm), Formula C10H6NO", "169.04019": "Theoretical m/z 169.039636, Mass diff 0.001 (3.28 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-3H]+, Rule of HR True", "171.05582": "Theoretical m/z 171.055286, Mass diff 0.001 (3.12 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-H]+, Rule of HR True", "172.03992": "Theoretical m/z 172.039306, Mass diff 0.001 (3.57 ppm), SMILES N=COC=1C=CC=CC1C=COC, Annotation [C10H11NO2-5H]+, Rule of HR True", "177.05542": "Theoretical m/z 177.054615, Mass diff 0.001 (4.55 ppm), SMILES O=C(O)C(=COC)C=1C=CC=CC1, Annotation [C10H10O3-H]+, Rule of HR True", "182.0724": "Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O", "183.05617": "Theoretical m/z 183.055292, Mass diff 0.001 (4.8 ppm), SMILES N=1C=NC(OC=2C=CC=CC2C)=CC1, Annotation [C11H10N2O-3H]+, Rule of HR True", "199.05089": "Theoretical m/z 199.050201, Mass diff 0.001 (3.46 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-5H]+, Rule of HR True", "200.03506": "Theoretical m/z 200.034225, Mass diff 0.001 (4.18 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC=N, Annotation [C11H11NO3-5H]+, Rule of HR True", "201.06636": "Theoretical m/z 201.065851, Mass diff 0.001 (2.53 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-3H]+, Rule of HR True", "210.0668": "Theoretical m/z 210.066737, Mass diff -0.001 (0 ppm), Formula C12H8N3O", "211.05078": "Theoretical m/z 211.050752, Mass diff -0.001 (0 ppm), Formula C12H7N2O2", "216.06657": "Theoretical m/z 216.065515, Mass diff 0.001 (4.88 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC(=N)C, Annotation [C12H13NO3-3H]+, Rule of HR True", "272.0834": "Theoretical m/z 272.082387, Mass diff -0.002 (0 ppm), Formula C17H10N3O", "273.06769": "Theoretical m/z 273.066403, Mass diff -0.002 (0 ppm), Formula C17H9N2O2", "273.0907": "Theoretical m/z 273.091555, Mass diff 0 (0 ppm), Formula C19H13O2", "275.08304": "Theoretical m/z 275.082053, Mass diff -0.002 (0 ppm), Formula C17H11N2O2", "287.08322": "Theoretical m/z 287.082053, Mass diff -0.002 (0 ppm), Formula C18H11N2O2", "288.06744": "Theoretical m/z 288.066068, Mass diff -0.002 (0 ppm), Formula C18H10NO3", "300.07855": "Theoretical m/z 300.077302, Mass diff -0.002 (0 ppm), Formula C18H10N3O2", "301.08551": "Theoretical m/z 301.08457, Mass diff 0.001 (3.12 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C)=C2, Annotation [C18H13N3O2-2H]+, Rule of HR False", "312.07855": "Theoretical m/z 312.077302, Mass diff -0.002 (0 ppm), Formula C19H10N3O2", "315.10245": "Theoretical m/z 315.102119, Mass diff -0.001 (0 ppm), Formula C21H15O3", "316.10916": "Theoretical m/z 316.108045, Mass diff 0.001 (3.53 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=C)=C2, Annotation [C19H13N3O2+H]+, Rule of HR True", "328.07382": "Theoretical m/z 328.072216, Mass diff -0.002 (0 ppm), Formula C19H10N3O3", "329.08087": "Theoretical m/z 329.079504, Mass diff 0.001 (4.15 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=CO)=C2, Annotation [C19H13N3O3-2H]+, Rule of HR False", "344.10461": "Theoretical m/z 344.102955, Mass diff 0.002 (4.81 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=COC)=C2, Annotation [C20H15N3O3-H]+, Rule of HR True", "372.10004": "Theoretical m/z 372.098431, Mass diff -0.002 (0 ppm), Formula C21H14N3O4"}, "num_peaks": "46", "compound_name": "Azoxystrobin", "retention_time": 6.9269, "precursor_mz": 404.1249, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[120.04499, 298934.0], [129.04543, 475852.0], [130.0406, 263606.0], [133.05293, 386291.0], [134.06076, 1413032.0], [141.04556, 164042.0], [143.06114, 793237.0], [145.02927, 438571.0], [145.0527, 469026.0], [155.06116, 174099.0], [156.04523, 1265874.0], [169.04019, 657911.0], [170.04799, 171763.0], [171.03239, 360415.0], [171.05582, 571918.0], [172.03992, 1796369.0], [173.04782, 282353.0], [177.05542, 349400.0], [182.04868, 292236.0], [182.0724, 305597.0], [183.05617, 4029271.0], [199.05089, 723420.0], [200.03506, 1025293.0], [201.04263, 1807636.0], [201.06636, 510108.0], [210.04311, 1974682.0], [210.0668, 342264.0], [211.05078, 355209.0], [216.06657, 1168439.0], [246.07988, 182890.0], [272.0834, 1282380.0], [273.06769, 795436.0], [273.0907, 1168355.0], [274.07443, 221912.0], [275.08304, 260482.0], [287.08322, 453884.0], [288.06744, 172169.0], [300.07855, 1244681.0], [301.08551, 3241347.0], [312.07855, 219216.0], [315.10245, 205186.0], [316.10916, 292099.0], [328.07382, 3766201.0], [329.08087, 15964814.0], [344.10461, 2718360.0], [372.10004, 167044.0]]}, {"scannumber": "7850", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H23NO3", "inchikey": "CJPQIRJHIZUAQP-INIZCTEOSA-N", "smiles": "COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "105.0702": "Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True", "106.06546": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "120.081": "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True", "121.08883": "Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False", "122.09673": "Theoretical m/z 122.096426, Mass diff 0 (2.49 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N+H]+, Rule of HR True", "133.08878": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "148.11217": "Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Benalaxyl", "retention_time": 7.079875, "precursor_mz": 326.1756, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 11560916.0], [105.0702, 367839.0], [106.06546, 647312.0], [120.081, 385637.0], [121.08883, 11501126.0], [122.09673, 517871.0], [133.08878, 546024.0], [148.11217, 23207426.0]]}, {"scannumber": "6328", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H12N2OCl2", "inchikey": "WYEMLYFITZORAB-UHFFFAOYSA-N", "smiles": "Clc1ccc(cc1)c1ccccc1N=C(c1cccnc1Cl)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"96.04461": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "111.99506": "Theoretical m/z 111.994854, Mass diff 0 (1.84 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN-H]+, Rule of HR True", "114.01087": "Theoretical m/z 114.010504, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN+H]+, Rule of HR True", "130.00558": "Theoretical m/z 130.005966, Mass diff 0 (0 ppm), Formula C5H5ClNO", "139.99011": "Theoretical m/z 139.990316, Mass diff 0 (0 ppm), Formula C6H3ClNO", "216.08105": "Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N", "228.08148": "Theoretical m/z 228.081324, Mass diff -0.001 (0 ppm), Formula C17H10N", "230.03716": "Theoretical m/z 230.036716, Mass diff 0 (1.93 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CO, Annotation [C13H10ClNO-H]+, Rule of HR True", "238.04195": "Theoretical m/z 238.042352, Mass diff 0 (0 ppm), Formula C15H9ClN", "243.09259": "Theoretical m/z 243.092223, Mass diff -0.001 (0 ppm), Formula C17H11N2", "253.07672": "Theoretical m/z 253.076018, Mass diff 0.001 (2.77 ppm), SMILES N=1C=CC=C(C1)C=NC=2C=CC=CC2C=3C=CC=CC3, Annotation [C18H14N2-5H]+, Rule of HR True", "264.05807": "Theoretical m/z 264.058002, Mass diff -0.001 (0 ppm), Formula C17H11ClN", "271.08762": "Theoretical m/z 271.086603, Mass diff 0.001 (3.75 ppm), SMILES OC(=NC=1C=CC=CC1C=2C=CC=CC2)C=3C=NC=CC3, Annotation [C18H14N2O-3H]+, Rule of HR True", "279.0686": "Theoretical m/z 279.068901, Mass diff 0 (0 ppm), Formula C17H12ClN2", "289.05276": "Theoretical m/z 289.052698, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CC=3C=NC=CC3, Annotation [C18H13ClN2-3H]+, Rule of HR True", "305.04871": "Theoretical m/z 305.048166, Mass diff -0.001 (0 ppm), Formula C18H10ClN2O", "307.06335": "Theoretical m/z 307.063282, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=C(O)C=3C=NC=CC3, Annotation [C18H13ClN2O-H]+, Rule of HR True"}, "num_peaks": "27", "compound_name": "Boscalid", "retention_time": 6.811709, "precursor_mz": 343.0408, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[96.04461, 588528.0], [111.99506, 131288.0], [112.03961, 562594.0], [114.01087, 183518.0], [130.00558, 256565.0], [139.99011, 1220289.0], [152.06248, 66998.0], [216.08105, 60699.0], [227.07349, 93814.0], [228.08148, 96430.0], [229.08876, 93365.0], [230.03716, 77307.0], [238.04195, 58994.0], [242.08464, 181011.0], [243.09259, 680474.0], [244.09969, 317520.0], [253.07672, 424600.0], [254.08458, 657164.0], [264.05807, 118437.0], [270.07944, 187992.0], [271.08762, 5868577.0], [272.09424, 5476461.0], [279.0686, 68522.0], [289.05276, 1245064.0], [305.04871, 107573.0], [306.05643, 72921.0], [307.06335, 2958245.0]]}, {"scannumber": "2756", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H16N2O3", "inchikey": "AMRQXHFXNZFDCH-VIFPVBQESA-N", "smiles": "CCN=C(C(OC(=Nc1ccccc1)O)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.07622": "Theoretical m/z 85.076573, Mass diff 0 (0 ppm), Formula C4H9N2", "100.07591": "Theoretical m/z 100.075687, Mass diff 0 (2.23 ppm), SMILES OC(=NCC)CC, Annotation [C5H11NO-H]+, Rule of HR True", "118.08654": "Theoretical m/z 118.086256, Mass diff 0 (2.41 ppm), SMILES OC(=NCC)C(O)C, Annotation [C5H11NO2+H]+, Rule of HR True", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "138.05496": "Theoretical m/z 138.05496, Mass diff 0 (0 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2+H]+, Rule of HR True", "144.06567": "Theoretical m/z 144.066068, Mass diff 0 (0 ppm), Formula C6H10NO3", "164.0705": "Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES OC(=NC=1C=CC=CC1)OCC, Annotation [C9H11NO2-H]+, Rule of HR True", "192.0659": "Theoretical m/z 192.066068, Mass diff 0 (0 ppm), Formula C10H10NO3", "237.12401": "Theoretical m/z 237.123365, Mass diff 0.001 (2.72 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C(O)=NCC)C, Annotation [C12H16N2O3+H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Carbetamide", "retention_time": 3.923062, "precursor_mz": 237.1238, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.07622, 86855.0], [100.07591, 86451.0], [118.08654, 1614784.0], [120.04464, 757563.0], [126.01047, 99599.0], [138.05496, 54640.0], [144.06567, 88684.0], [164.0705, 45687.0], [192.0659, 2143350.0], [237.07993, 102575.0], [237.09068, 314588.0], [237.12401, 187935.0]]}, {"scannumber": "6914", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H14N3O3Cl2F3", "inchikey": "MLKCGVHIFJBRCD-JTQLQIEISA-N", "smiles": "CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"87.03558": "Theoretical m/z 87.035302, Mass diff 0 (3.19 ppm), SMILES FCNC(=N)C, Annotation [C3H7FN2-3H]+, Rule of HR True", "92.03108": "Theoretical m/z 92.030633, Mass diff 0 (4.85 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True", "140.99028": "Theoretical m/z 140.990182, Mass diff 0 (0.69 ppm), SMILES FC1=CC=C(C(Cl)=C1)C, Annotation [C7H6ClF-3H]+, Rule of HR True", "168.00159": "Theoretical m/z 168.002086, Mass diff 0 (0 ppm), Formula C3HF3N3O2", "168.98535": "Theoretical m/z 168.986102, Mass diff 0 (0 ppm), Formula C3F3N2O3", "169.00954": "Theoretical m/z 169.010111, Mass diff 0 (0 ppm), Formula C8H3F2O2", "169.99326": "Theoretical m/z 169.993958, Mass diff 0 (0 ppm), Formula C5H7Cl2FN", "176.0387": "Theoretical m/z 176.039078, Mass diff 0 (0 ppm), Formula C6H8ClFN3", "176.96758": "Theoretical m/z 176.967865, Mass diff 0 (0 ppm), Formula C2HClF3N2O2", "183.0123": "Theoretical m/z 183.011987, Mass diff 0 (1.71 ppm), SMILES FC1=CC(Cl)=CC=C1NN=CC, Annotation [C8H8ClFN2-3H]+, Rule of HR True", "183.99632": "Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-3H]+, Rule of HR True", "186.01216": "Theoretical m/z 186.011646, Mass diff 0.001 (2.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-H]+, Rule of HR True", "194.98845": "Theoretical m/z 194.989207, Mass diff 0 (0 ppm), Formula C6H6Cl2FN2", "195.99637": "Theoretical m/z 195.997001, Mass diff 0 (0 ppm), Formula C4HF3N3O3", "197.00471": "Theoretical m/z 197.005025, Mass diff 0 (0 ppm), Formula C9H3F2O3", "201.9623": "Theoretical m/z 201.962112, Mass diff 0 (0.93 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-5H]+, Rule of HR True", "203.97847": "Theoretical m/z 203.977762, Mass diff 0.001 (3.47 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-3H]+, Rule of HR True", "204.96245": "Theoretical m/z 204.962779, Mass diff 0 (0 ppm), Formula C3HClF3N2O3", "206.02895": "Theoretical m/z 206.029656, Mass diff 0 (0 ppm), Formula C7H7ClF2N3", "207.03662": "Theoretical m/z 207.036994, Mass diff 0 (0 ppm), Formula C10H5F2N2O", "209.02803": "Theoretical m/z 209.028179, Mass diff 0 (0 ppm), Formula C10H7ClFN2", "209.99982": "Theoretical m/z 209.999066, Mass diff 0.001 (3.59 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-4H]+, Rule of HR False", "211.00719": "Theoretical m/z 211.006891, Mass diff 0 (1.42 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-3H]+, Rule of HR True", "212.01517": "Theoretical m/z 212.014716, Mass diff 0 (2.14 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-2H]+, Rule of HR False", "213.00288": "Theoretical m/z 213.003107, Mass diff 0 (0 ppm), Formula C9H4ClF2N2", "214.01096": "Theoretical m/z 214.011588, Mass diff 0 (0 ppm), Formula C9H3F3NO2", "215.02534": "Theoretical m/z 215.025681, Mass diff 0 (0 ppm), Formula C11H4FN2O2", "220.9915": "Theoretical m/z 220.991794, Mass diff 0 (0 ppm), Formula C10H3ClFN2O", "221.97609": "Theoretical m/z 221.976952, Mass diff 0 (0 ppm), Formula C7H3ClF2NO3", "222.00006": "Theoretical m/z 221.999071, Mass diff 0.001 (4.45 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-6H]+, Rule of HR False", "223.00748": "Theoretical m/z 223.006896, Mass diff 0.001 (2.62 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-5H]+, Rule of HR True", "223.9912": "Theoretical m/z 223.991459, Mass diff 0 (0 ppm), Formula C10H4ClFNO2", "226.03568": "Theoretical m/z 226.035885, Mass diff 0 (0 ppm), Formula C7H8ClF3N3", "227.98999": "Theoretical m/z 227.990684, Mass diff 0 (0 ppm), Formula C6H6Cl2F2N3", "228.9734": "Theoretical m/z 228.973557, Mass diff 0 (0 ppm), Formula C9H4Cl2FN2", "228.99759": "Theoretical m/z 228.998022, Mass diff 0 (0 ppm), Formula C9H4ClF2N2O", "229.9576": "Theoretical m/z 229.95703, Mass diff 0.001 (2.48 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-5H]+, Rule of HR True", "230.96507": "Theoretical m/z 230.964855, Mass diff 0 (0.93 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-4H]+, Rule of HR False", "231.97353": "Theoretical m/z 231.97268, Mass diff 0.001 (3.66 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-3H]+, Rule of HR True", "232.98094": "Theoretical m/z 232.980505, Mass diff 0 (1.87 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-2H]+, Rule of HR False", "233.00957": "Theoretical m/z 233.009336, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2", "233.99303": "Theoretical m/z 233.993351, Mass diff 0 (0 ppm), Formula C9H4ClF3NO", "236.01566": "Theoretical m/z 236.015924, Mass diff 0 (0 ppm), Formula C11H4F2NO3", "239.00291": "Theoretical m/z 239.003501, Mass diff 0 (0 ppm), Formula C7H6ClF2N2O3", "240.99757": "Theoretical m/z 240.998022, Mass diff 0 (0 ppm), Formula C10H4ClF2N2O", "242.00581": "Theoretical m/z 242.006334, Mass diff 0 (0 ppm), Formula C7H8Cl2F2N3", "246.98367": "Theoretical m/z 246.983575, Mass diff 0 (0.38 ppm), SMILES O=CN(N)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H9Cl2FN2O-3H]+, Rule of HR True", "248.98016": "Theoretical m/z 248.980928, Mass diff 0 (0 ppm), Formula C6H6Cl2F3N2O", "248.9865": "Theoretical m/z 248.986708, Mass diff 0 (0 ppm), Formula C11H3ClFN2O2", "249.9944": "Theoretical m/z 249.99502, Mass diff 0 (0 ppm), Formula C8H7Cl2FN3O", "251.02658": "Theoretical m/z 251.026823, Mass diff 0 (0 ppm), Formula C11H5F2N2O3", "252.03403": "Theoretical m/z 252.03468, Mass diff 0 (0 ppm), Formula C13H12Cl2N", "256.96869": "Theoretical m/z 256.969614, Mass diff 0 (0 ppm), Formula C7H5Cl2F2N2O2", "257.95212": "Theoretical m/z 257.951934, Mass diff 0 (0.72 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C10H8Cl2FNO2-5H]+, Rule of HR True", "258.96021": "Theoretical m/z 258.959764, Mass diff 0 (1.72 ppm), SMILES O=C(OC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C10H10Cl2FNO2-6H]+, Rule of HR False", "261.00433": "Theoretical m/z 261.003692, Mass diff 0.001 (2.45 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1F)N(CC)C(F)F, Annotation [C10H10ClF3N2O-5H]+, Rule of HR True", "268.00449": "Theoretical m/z 268.005585, Mass diff 0.001 (0 ppm), Formula C8H9Cl2FN3O2", "268.99277": "Theoretical m/z 268.993623, Mass diff 0 (0 ppm), Formula C13H8Cl2FO", "270.00082": "Theoretical m/z 270.001249, Mass diff 0 (0 ppm), Formula C8H8Cl2F2N3O", "270.98462": "Theoretical m/z 270.983581, Mass diff 0.001 (3.84 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C11H11Cl2FN2O-5H]+, Rule of HR True", "274.97897": "Theoretical m/z 274.978484, Mass diff 0 (1.77 ppm), SMILES O=C(OC)C(Cl)CC1=CC(NN)=C(F)C=C1Cl, Annotation [C10H11Cl2FN2O2-5H]+, Rule of HR True", "276.97476": "Theoretical m/z 276.975842, Mass diff 0.001 (0 ppm), Formula C7H6Cl2F3N2O2", "280.02945": "Theoretical m/z 280.030195, Mass diff 0.001 (2.66 ppm), SMILES O=C(OCC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C11H12Cl2FNO2+H]+, Rule of HR True", "282.0246": "Theoretical m/z 282.025258, Mass diff 0 (0 ppm), Formula C14H11Cl2FN", "284.96323": "Theoretical m/z 284.963386, Mass diff 0 (0 ppm), Formula C11H4Cl2FN2O2", "288.01102": "Theoretical m/z 288.01012, Mass diff 0.001 (3.12 ppm), SMILES O=C1NC(=NN1C=2C=C(C(Cl)=CC2F)CCCl)C, Annotation [C11H10Cl2FN3O-H]+, Rule of HR True", "290.03122": "Theoretical m/z 290.030262, Mass diff 0.001 (3.3 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)C, Annotation [C11H9ClF3N3O-H]+, Rule of HR True", "298.97946": "Theoretical m/z 298.978484, Mass diff 0.001 (3.26 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C12H11Cl2FN2O2-5H]+, Rule of HR True", "302.03137": "Theoretical m/z 302.030237, Mass diff 0.001 (3.75 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-3H]+, Rule of HR True", "303.0383": "Theoretical m/z 303.038062, Mass diff 0 (0.79 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-2H]+, Rule of HR False", "316.00662": "Theoretical m/z 316.006728, Mass diff 0 (0 ppm), Formula C9H10Cl2F2N3O3", "318.00153": "Theoretical m/z 318.000696, Mass diff 0.001 (2.62 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(=C2)CCCl, Annotation [C12H11Cl2F2N3O-3H]+, Rule of HR True", "320.04153": "Theoretical m/z 320.042051, Mass diff 0 (0 ppm), Formula C14H14Cl2F2NO", "338.00775": "Theoretical m/z 338.006916, Mass diff 0.001 (2.47 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CCCl, Annotation [C12H10Cl2F3N3O-H]+, Rule of HR True", "345.99677": "Theoretical m/z 345.99563, Mass diff 0.001 (3.3 ppm), SMILES O=CC(Cl)CC1=CC(=CC=C1Cl)N2N=C(N(C2=O)C(F)F)C, Annotation [C13H11Cl2F2N3O2-3H]+, Rule of HR True"}, "num_peaks": "75", "compound_name": "Carfentrazone ethyl", "retention_time": 6.898515, "precursor_mz": 412.045, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[87.03558, 102938.0], [92.03108, 108928.0], [140.99028, 93612.0], [168.00159, 290200.0], [168.98535, 256214.0], [169.00954, 280404.0], [169.99326, 139258.0], [176.0387, 59605.0], [176.96758, 2472383.0], [183.0123, 267100.0], [183.99632, 81664.0], [186.01216, 91455.0], [194.98845, 136592.0], [195.99637, 326492.0], [197.00471, 52605.0], [201.9623, 154634.0], [203.97847, 447264.0], [204.96245, 1832179.0], [206.02895, 92544.0], [207.03662, 171674.0], [209.02803, 384802.0], [209.99982, 113563.0], [211.00719, 472507.0], [212.01517, 66934.0], [213.00288, 312895.0], [214.01096, 51013.0], [215.02534, 55407.0], [220.9915, 95557.0], [221.97609, 58129.0], [222.00006, 181469.0], [223.00748, 74723.0], [223.9912, 1241221.0], [226.03568, 99992.0], [227.98999, 56867.0], [228.9734, 154659.0], [228.99759, 849754.0], [229.9576, 291454.0], [230.96507, 364210.0], [231.97353, 309882.0], [232.98094, 634253.0], [233.00957, 190835.0], [233.99303, 64478.0], [236.01566, 50291.0], [239.00291, 79639.0], [240.99757, 4112806.0], [242.00581, 1279056.0], [246.98367, 100821.0], [248.98016, 83634.0], [248.9865, 48588.0], [249.9944, 112801.0], [251.02658, 84213.0], [252.03403, 720952.0], [256.96869, 464576.0], [257.95212, 120792.0], [258.96021, 600062.0], [261.00433, 486923.0], [268.00449, 56951.0], [268.99277, 70677.0], [270.00082, 107703.0], [270.98462, 439596.0], [274.97897, 367619.0], [276.97476, 4577284.0], [280.02945, 127558.0], [282.0246, 396042.0], [284.96323, 117220.0], [288.01102, 1894072.0], [290.03122, 319337.0], [298.97946, 85527.0], [302.03137, 2921622.0], [303.0383, 181158.0], [316.00662, 372285.0], [318.00153, 484008.0], [320.04153, 58056.0], [338.00775, 410316.0], [345.99677, 2618042.0]]}, {"scannumber": "5260", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H14N5O2BrCl2", "inchikey": "PSOVNZZNOMJUBI-UHFFFAOYSA-N", "smiles": "CN=C(c1cc(C)cc(c1N=C(c1cc(nn1c1ncccc1Cl)Br)O)Cl)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"283.92297": "Theoretical m/z 283.922088, Mass diff 0.001 (3.11 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(=N)O, Annotation [C9H9BrClN3O-5H]+, Rule of HR True", "450.93774": "Theoretical m/z 450.935882, Mass diff 0.002 (4.12 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(O)=NC2=C(Cl)C=C(C=C2C(=N)O)C, Annotation [C17H15BrCl2N4O2-5H]+, Rule of HR True", "463.96796": "Theoretical m/z 463.967487, Mass diff 0 (1.02 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=CC2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O-H]+, Rule of HR True", "481.97949": "Theoretical m/z 481.978071, Mass diff 0.001 (2.94 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=C(O)C2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O2+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Chlorantraniliprole", "retention_time": 6.589343, "precursor_mz": 481.9785, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[283.92297, 5735542.0], [450.93774, 4907420.0], [463.96796, 71876.0], [481.97949, 1501231.0]]}, {"scannumber": "9818", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H8N4Cl2", "inchikey": "UXADOQPNKNTIHB-UHFFFAOYSA-N", "smiles": "Clc1ccccc1c1nnc(nn1)c1ccccc1Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.0498": "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N", "102.03414": "Theoretical m/z 102.033822, Mass diff 0 (3.11 ppm), SMILES N=CC=1C=CC=CC1, Annotation [C7H7N-3H]+, Rule of HR True", "130.04021": "Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES N=NC(=N)C=1C=CC=CC1, Annotation [C7H7N3-3H]+, Rule of HR True", "138.01057": "Theoretical m/z 138.010502, Mass diff 0 (0.5 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Clofentezine", "retention_time": 7.397017, "precursor_mz": 303.0207, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.0498, 44376.0], [102.03414, 382179.0], [120.04463, 495630.0], [130.04021, 2783936.0], [138.01057, 2494447.0]]}, {"scannumber": "5584", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H15N3", "inchikey": "HAORKNGNJCEJBX-UHFFFAOYSA-N", "smiles": "Cc1nc(Nc2ccccc2)nc(c1)C1CC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03882": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "92.06236": "Theoretical m/z 92.062054, Mass diff 0 (3.33 ppm), SMILES C(=CC1CC1)CC, Annotation [C7H12-4H]+, Rule of HR False", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "94.06544": "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True", "104.04984": "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-3H]+, Rule of HR True", "105.04505": "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True", "106.06546": "Theoretical m/z 106.065126, Mass diff 0 (3.15 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-3H]+, Rule of HR True", "107.07314": "Theoretical m/z 107.072951, Mass diff 0 (1.77 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-2H]+, Rule of HR False", "108.08108": "Theoretical m/z 108.080776, Mass diff 0 (2.81 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-H]+, Rule of HR True", "109.0761": "Theoretical m/z 109.076025, Mass diff 0 (0.69 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2+H]+, Rule of HR True", "115.0543": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.0497": "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N", "117.0574": "Theoretical m/z 117.057299, Mass diff 0 (0.87 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-6H]+, Rule of HR False", "118.05279": "Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-2H]+, Rule of HR False", "118.06519": "Theoretical m/z 118.065124, Mass diff 0 (0.56 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-5H]+, Rule of HR True", "119.06059": "Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-H]+, Rule of HR True", "123.09197": "Theoretical m/z 123.091673, Mass diff 0 (2.41 ppm), SMILES N=1C=NC(=CC1C)CC, Annotation [C7H10N2+H]+, Rule of HR True", "130.06528": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "131.06062": "Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True", "133.07642": "Theoretical m/z 133.076023, Mass diff 0 (2.99 ppm), SMILES N=1C=NC(=CC1C)C2CC2, Annotation [C8H10N2-H]+, Rule of HR True", "142.06525": "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N", "143.06068": "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True", "143.07307": "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N", "144.05594": "Theoretical m/z 144.055627, Mass diff 0 (2.17 ppm), SMILES N=C(N=C)NC=1C=CC=CC1, Annotation [C8H9N3-3H]+, Rule of HR True", "144.08099": "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N", "145.07616": "Theoretical m/z 145.076023, Mass diff 0 (0.95 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-H]+, Rule of HR True", "156.06825": "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False", "157.0762": "Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True", "158.0838": "Theoretical m/z 158.083843, Mass diff 0 (0.27 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-4H]+, Rule of HR False", "159.09198": "Theoretical m/z 159.091668, Mass diff 0 (1.96 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-3H]+, Rule of HR True", "165.06998": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.06058": "Theoretical m/z 167.060368, Mass diff 0 (1.27 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)CC, Annotation [C11H14N2-7H]+, Rule of HR True", "168.06824": "Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False", "168.08109": "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N", "169.07619": "Theoretical m/z 169.076018, Mass diff 0 (1.01 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-5H]+, Rule of HR True", "171.09184": "Theoretical m/z 171.091668, Mass diff 0 (1 ppm), SMILES N(=CNC=1C=CC=CC1)CC2CC2, Annotation [C11H14N2-3H]+, Rule of HR True", "181.07629": "Theoretical m/z 181.076024, Mass diff 0 (1.47 ppm), SMILES N(=CNC=1C=CC=CC1)C(=CCC)C, Annotation [C12H16N2-7H]+, Rule of HR True", "182.08427": "Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-4H]+, Rule of HR False", "182.09682": "Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N", "183.09206": "Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-3H]+, Rule of HR True", "184.08746": "Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True", "185.10789": "Theoretical m/z 185.107319, Mass diff 0.001 (3.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-H]+, Rule of HR True", "193.07642": "Theoretical m/z 193.076573, Mass diff 0 (0 ppm), Formula C13H9N2", "196.08698": "Theoretical m/z 196.086923, Mass diff 0 (0.29 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-3H]+, Rule of HR True", "198.10313": "Theoretical m/z 198.102573, Mass diff 0.001 (2.81 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-H]+, Rule of HR True", "207.0918": "Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2", "209.10754": "Theoretical m/z 209.107873, Mass diff 0 (0 ppm), Formula C14H13N2", "210.10275": "Theoretical m/z 210.102573, Mass diff 0 (0.84 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C3CC3, Annotation [C13H13N3-H]+, Rule of HR True", "224.1181": "Theoretical m/z 224.118772, Mass diff 0 (0 ppm), Formula C14H14N3", "226.13422": "Theoretical m/z 226.133879, Mass diff 0 (1.51 ppm), SMILES N=1C(=NC(=CC1C)C2CC2)NC=3C=CC=CC3, Annotation [C14H15N3+H]+, Rule of HR True"}, "num_peaks": "68", "compound_name": "Cyprodinil", "retention_time": 6.669806, "precursor_mz": 226.1346, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 250501.0], [91.05441, 2917894.0], [92.0498, 1832571.0], [92.06236, 327913.0], [93.0575, 7935048.0], [94.06544, 551055.0], [95.04928, 1106686.0], [104.04984, 578815.0], [105.04505, 751939.0], [106.06546, 3348979.0], [107.07314, 366893.0], [108.06842, 996581.0], [108.08108, 5293585.0], [109.0761, 435067.0], [110.06014, 373109.0], [115.0543, 340655.0], [116.0497, 1136768.0], [117.0574, 936588.0], [118.05279, 3491518.0], [118.06519, 1243941.0], [119.06059, 3591314.0], [123.09197, 364628.0], [124.07606, 563904.0], [130.06528, 192669.0], [131.06062, 1377516.0], [132.06825, 1932161.0], [133.07642, 3211678.0], [134.06033, 753709.0], [142.06525, 584454.0], [143.06068, 1778669.0], [143.07307, 279220.0], [144.05594, 191195.0], [144.08099, 2104332.0], [145.07616, 882365.0], [149.07127, 251299.0], [156.06825, 169085.0], [157.0762, 329957.0], [158.0838, 181590.0], [159.09198, 963940.0], [165.06998, 303199.0], [167.06058, 287846.0], [167.07332, 1087973.0], [168.06824, 523675.0], [168.08109, 896186.0], [169.07619, 575896.0], [170.0843, 204211.0], [171.09184, 238779.0], [181.07629, 410526.0], [182.08427, 540213.0], [182.09682, 243307.0], [183.07944, 619682.0], [183.09206, 583441.0], [184.08746, 1461784.0], [185.10789, 904319.0], [191.07323, 180652.0], [193.07642, 1237200.0], [194.08405, 2240403.0], [196.08698, 270421.0], [197.09528, 430359.0], [198.10313, 664506.0], [199.11044, 212040.0], [207.0918, 1191559.0], [208.10004, 666594.0], [209.10754, 1644491.0], [210.10275, 4134248.0], [211.11086, 699261.0], [224.1181, 912227.0], [226.13422, 16374867.0]]}, {"scannumber": "614", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H10N6", "inchikey": "LVQDKIWDGQRHTE-UHFFFAOYSA-N", "smiles": "N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.05116": "Theoretical m/z 85.050869, Mass diff 0 (3.43 ppm), SMILES N=CNC(=N)N, Annotation [C2H6N4-H]+, Rule of HR True", "108.05576": "Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True", "110.0462": "Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True", "125.08251": "Theoretical m/z 125.082172, Mass diff 0 (2.7 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True", "127.07288": "Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True", "139.07271": "Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True", "150.0777": "Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True", "151.07292": "Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True", "167.10403": "Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Cyromazine_1", "retention_time": 0.7250975, "precursor_mz": 167.1043, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 569181.0], [108.05576, 364390.0], [110.0462, 49797.0], [125.08251, 178192.0], [127.07288, 24861.0], [139.07271, 33973.0], [150.0777, 7345.0], [151.07292, 35146.0], [167.10403, 54669.0]]}, {"scannumber": "946", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H10N6", "inchikey": "LVQDKIWDGQRHTE-UHFFFAOYSA-N", "smiles": "N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"108.05576": "Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True", "110.0462": "Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True", "112.06189": "Theoretical m/z 112.061771, Mass diff 0 (1.06 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-H]+, Rule of HR True", "125.08213": "Theoretical m/z 125.082172, Mass diff 0 (0.34 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True", "127.07288": "Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True", "139.07271": "Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True", "150.0777": "Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True", "151.07292": "Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True", "167.10403": "Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Cyromazine_2", "retention_time": 1.057777, "precursor_mz": 167.1043, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05095, 323769.0], [100.08693, 5287.0], [108.05576, 223896.0], [110.0462, 30873.0], [112.06189, 4105.0], [125.08213, 95867.0], [127.07288, 11228.0], [139.07271, 22781.0], [150.0777, 3986.0], [151.07292, 16833.0], [155.01868, 3272.0], [167.10403, 33800.0]]}, {"scannumber": "7508", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H22N2O3", "inchikey": "WXUZAHCNPWONDH-UHFFFAOYSA-N", "smiles": "CON=C(c1ccccc1COc1cc(C)ccc1C)C(=NC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "91.05465": "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "106.06546": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "116.0497": "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N", "117.0574": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "118.06553": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "121.06523": "Theoretical m/z 121.064792, Mass diff 0 (3.62 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-H]+, Rule of HR True", "121.08883": "Theoretical m/z 121.089149, Mass diff 0 (0 ppm), Formula C8H11N", "134.06033": "Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True", "135.08092": "Theoretical m/z 135.080448, Mass diff 0 (3.5 ppm), SMILES O(C1=CC(=CC=C1C)C)C, Annotation [C9H12O-H]+, Rule of HR True", "148.07639": "Theoretical m/z 148.075687, Mass diff 0.001 (4.75 ppm), SMILES OC(=NC)CC=1C=CC=CC1, Annotation [C9H11NO-H]+, Rule of HR True", "148.11266": "Theoretical m/z 148.112074, Mass diff 0.001 (3.96 ppm), SMILES N(=CCC=1C=CC=CC1C)C, Annotation [C10H13N+H]+, Rule of HR True", "178.0778": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "180.08119": "Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N", "193.10162": "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13", "194.09711": "Theoretical m/z 194.096974, Mass diff -0.001 (0 ppm), Formula C14H12N", "195.10469": "Theoretical m/z 195.104799, Mass diff 0 (0 ppm), Formula C14H13N", "221.09647": "Theoretical m/z 221.09664, Mass diff 0 (0 ppm), Formula C16H13O", "222.09152": "Theoretical m/z 222.091889, Mass diff 0 (0 ppm), Formula C15H12NO"}, "num_peaks": "25", "compound_name": "Dimoxystrobin", "retention_time": 7.042906, "precursor_mz": 327.1716, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 267042.0], [91.05465, 1177860.0], [92.05786, 587003.0], [106.06546, 63219.0], [116.0497, 4287725.0], [117.0574, 207058.0], [118.06553, 62777.0], [121.06523, 72575.0], [121.08883, 992075.0], [122.09238, 613096.0], [134.06033, 559976.0], [135.08092, 79495.0], [148.07639, 58182.0], [148.11266, 1671042.0], [149.10986, 53924.0], [149.11572, 1649040.0], [178.0778, 129475.0], [180.08119, 207313.0], [193.10162, 104706.0], [194.09711, 110382.0], [195.10469, 223024.0], [221.09647, 105352.0], [222.09152, 46935.0], [222.10396, 66419.0], [223.09956, 719508.0]]}, {"scannumber": "11226", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H22N2O", "inchikey": "DMYHGDXADUDKCQ-UHFFFAOYSA-N", "smiles": "CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True", "104.04984": "Theoretical m/z 104.049472, Mass diff 0 (3.53 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True", "105.0702": "Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True", "117.06997": "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True", "121.10135": "Theoretical m/z 121.101179, Mass diff 0 (1.41 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12+H]+, Rule of HR True", "130.02905": "Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES OCC=1C=CC=CC1N=C, Annotation [C8H9NO-5H]+, Rule of HR True", "131.08598": "Theoretical m/z 131.085519, Mass diff 0 (3.52 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True", "133.10155": "Theoretical m/z 133.101169, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-H]+, Rule of HR True", "145.10149": "Theoretical m/z 145.101175, Mass diff 0 (2.17 ppm), SMILES C=1C=C(C=CC1CC)C(C)C, Annotation [C11H16-3H]+, Rule of HR True", "146.10915": "Theoretical m/z 146.109, Mass diff 0 (1.03 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-2H]+, Rule of HR False", "147.05551": "Theoretical m/z 147.055296, Mass diff 0 (1.46 ppm), SMILES OC1=NC=NC=2C=CC=CC12, Annotation [C8H6N2O+H]+, Rule of HR True", "161.13255": "Theoretical m/z 161.13248, Mass diff 0 (0.43 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True"}, "num_peaks": "14", "compound_name": "Fenazaquin", "retention_time": 7.977267, "precursor_mz": 307.1813, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 199112.0], [103.05439, 73599.0], [104.04984, 64148.0], [105.0702, 917430.0], [117.06997, 181158.0], [119.0857, 712865.0], [121.10135, 76811.0], [130.02905, 143777.0], [131.08598, 2116571.0], [133.10155, 485868.0], [145.10149, 85536.0], [146.10915, 4833104.0], [147.05551, 4215618.0], [161.13255, 3701806.0]]}, {"scannumber": "5614", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H17NO2Cl2", "inchikey": "VDLGAVXLJYLFDH-UHFFFAOYSA-N", "smiles": "OC(=Nc1ccc(c(c1Cl)Cl)O)C1(C)CCCCC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"95.01299": "Theoretical m/z 95.013304, Mass diff 0 (0 ppm), Formula C5H3O2", "97.10134": "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True", "142.00574": "Theoretical m/z 142.00542, Mass diff 0 (2.25 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO-H]+, Rule of HR True", "143.0134": "Theoretical m/z 143.013245, Mass diff 0 (1.08 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO]+, Rule of HR False", "177.98218": "Theoretical m/z 177.982099, Mass diff 0 (0.45 ppm), SMILES ClC1=C(Cl)C(N)=CC=C1O, Annotation [C6H5Cl2NO+H]+, Rule of HR True", "302.0708": "Theoretical m/z 302.070906, Mass diff 0 (0.35 ppm), SMILES ClC1=C(Cl)C(N=C(O)C2(C)CCCCC2)=CC=C1O, Annotation [C14H17Cl2NO2+H]+, Rule of HR True"}, "num_peaks": "6", "compound_name": "Fenhexamid", "retention_time": 6.679342, "precursor_mz": 302.0717, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[95.01299, 111399.0], [97.10134, 4001007.0], [142.00574, 470488.0], [143.0134, 1124724.0], [177.98218, 162637.0], [302.0708, 49250.0]]}, {"scannumber": "10879", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C24H27N3O4", "inchikey": "YYJNOYZRYGDPNH-UHFFFAOYSA-N", "smiles": "Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.04206": "Theoretical m/z 91.042199, Mass diff 0 (0 ppm), Formula C6H5N", "91.05465": "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "92.0498": "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N", "93.05774": "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N", "94.04169": "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False", "95.04953": "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "95.06073": "Theoretical m/z 95.060375, Mass diff 0 (3.74 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2-H]+, Rule of HR True", "96.06861": "Theoretical m/z 96.0682, Mass diff 0 (4.27 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2]+, Rule of HR False", "104.04984": "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N", "106.06546": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "107.02439": "Theoretical m/z 107.024538, Mass diff 0 (0 ppm), Formula C5H3N2O", "107.04966": "Theoretical m/z 107.049139, Mass diff 0.001 (4.87 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O+H]+, Rule of HR True", "109.04004": "Theoretical m/z 109.039636, Mass diff 0 (3.71 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-3H]+, Rule of HR True", "110.0716": "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CCC(=NNC)C, Annotation [C5H11N3-3H]+, Rule of HR True", "111.05566": "Theoretical m/z 111.055286, Mass diff 0 (3.37 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-H]+, Rule of HR True", "113.07121": "Theoretical m/z 113.070936, Mass diff 0 (2.42 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O+H]+, Rule of HR True", "117.05774": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "118.06553": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "121.07632": "Theoretical m/z 121.076573, Mass diff 0 (0 ppm), Formula C7H9N2", "122.07175": "Theoretical m/z 122.07127, Mass diff 0 (3.94 ppm), SMILES N=CC1=CN(N=C1C)C, Annotation [C6H9N3-H]+, Rule of HR True", "123.05569": "Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=C(C(=NN1C)C)C, Annotation [C6H10N2O-3H]+, Rule of HR True", "124.05084": "Theoretical m/z 124.050536, Mass diff 0 (2.45 ppm), SMILES ON=CCC(=NNC)C, Annotation [C5H11N3O-5H]+, Rule of HR True", "129.05762": "Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N", "130.06567": "Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N", "131.06102": "Theoretical m/z 131.060923, Mass diff -0.001 (0 ppm), Formula C8H7N2", "131.07352": "Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N", "132.04504": "Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OCC=1C=CC=CC1)=C, Annotation [C8H9NO-3H]+, Rule of HR True", "135.04469": "Theoretical m/z 135.044056, Mass diff 0.001 (4.7 ppm), SMILES O=C(O)C1=CC=C(C=C1)C, Annotation [C8H8O2-H]+, Rule of HR True", "136.05099": "Theoretical m/z 136.050531, Mass diff 0 (3.38 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-3H]+, Rule of HR True", "138.06671": "Theoretical m/z 138.066181, Mass diff 0.001 (3.83 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-H]+, Rule of HR True", "139.0507": "Theoretical m/z 139.050752, Mass diff 0 (0 ppm), Formula C6H7N2O2", "141.05769": "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N", "142.0657": "Theoretical m/z 142.065674, Mass diff -0.001 (0 ppm), Formula C10H8N", "143.06068": "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2", "143.07355": "Theoretical m/z 143.073499, Mass diff -0.001 (0 ppm), Formula C10H9N", "144.0448": "Theoretical m/z 144.044387, Mass diff 0 (2.87 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-5H]+, Rule of HR True", "144.06847": "Theoretical m/z 144.068748, Mass diff 0 (0 ppm), Formula C9H8N2", "144.08099": "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N", "145.0527": "Theoretical m/z 145.052212, Mass diff 0 (3.36 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-4H]+, Rule of HR False", "145.06537": "Theoretical m/z 145.064798, Mass diff 0.001 (3.94 ppm), SMILES O(C=CCC)C=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True", "145.07661": "Theoretical m/z 145.076573, Mass diff -0.001 (0 ppm), Formula C9H9N2", "146.06033": "Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-3H]+, Rule of HR True", "146.08401": "Theoretical m/z 146.084398, Mass diff 0 (0 ppm), Formula C9H10N2", "155.04976": "Theoretical m/z 155.04969, Mass diff -0.001 (0 ppm), Formula C11H7O", "155.06065": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "156.06877": "Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2", "157.0614": "Theoretical m/z 157.061317, Mass diff -0.001 (0 ppm), Formula C6H9N2O3", "157.0762": "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2", "158.06033": "Theoretical m/z 158.060037, Mass diff 0 (1.85 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-3H]+, Rule of HR True", "158.08434": "Theoretical m/z 158.084398, Mass diff 0 (0 ppm), Formula C10H10N2", "159.06828": "Theoretical m/z 159.067862, Mass diff 0 (2.63 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-2H]+, Rule of HR False", "159.09198": "Theoretical m/z 159.092223, Mass diff 0 (0 ppm), Formula C10H11N2", "160.07613": "Theoretical m/z 160.075687, Mass diff 0 (2.77 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-H]+, Rule of HR True", "169.07677": "Theoretical m/z 169.076573, Mass diff -0.001 (0 ppm), Formula C11H9N2", "170.06049": "Theoretical m/z 170.060042, Mass diff 0 (2.63 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-5H]+, Rule of HR True", "171.05582": "Theoretical m/z 171.055292, Mass diff 0.001 (3.09 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-3H]+, Rule of HR True", "171.09184": "Theoretical m/z 171.092223, Mass diff 0 (0 ppm), Formula C11H11N2", "172.07626": "Theoretical m/z 172.075693, Mass diff 0.001 (3.3 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-3H]+, Rule of HR True", "172.08717": "Theoretical m/z 172.087472, Mass diff 0 (0 ppm), Formula C10H10N3", "173.07166": "Theoretical m/z 173.070942, Mass diff 0.001 (4.15 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-H]+, Rule of HR True", "174.07939": "Theoretical m/z 174.078767, Mass diff 0.001 (3.58 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O]+, Rule of HR False", "174.10281": "Theoretical m/z 174.103122, Mass diff 0 (0 ppm), Formula C10H12N3", "183.0555": "Theoretical m/z 183.055282, Mass diff 0 (1.19 ppm), SMILES N=CC(=COC=1C=CC=CC1)C(=N)C, Annotation [C11H12N2O-5H]+, Rule of HR True", "185.0714": "Theoretical m/z 185.070932, Mass diff 0 (2.53 ppm), SMILES N=1NC(OC=2C=CC=CC2)=C(C1C)C, Annotation [C11H12N2O-3H]+, Rule of HR True", "186.05576": "Theoretical m/z 186.054961, Mass diff 0.001 (4.29 ppm), SMILES ON=CC(=COC=1C=CC=CC1)CC, Annotation [C11H13NO2-5H]+, Rule of HR True", "186.10275": "Theoretical m/z 186.103122, Mass diff 0 (0 ppm), Formula C11H12N3", "187.08711": "Theoretical m/z 187.086582, Mass diff 0.001 (2.82 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O-H]+, Rule of HR True", "188.08208": "Theoretical m/z 188.081842, Mass diff 0 (1.27 ppm), SMILES N=CC=C(OC=1C=CC=CC1)N(N)C, Annotation [C10H13N3O-3H]+, Rule of HR True", "188.09454": "Theoretical m/z 188.094407, Mass diff 0 (0.71 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O]+, Rule of HR False", "189.10245": "Theoretical m/z 189.102232, Mass diff 0 (1.15 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O+H]+, Rule of HR True", "197.0715": "Theoretical m/z 197.071488, Mass diff -0.001 (0 ppm), Formula C12H9N2O", "199.08707": "Theoretical m/z 199.086593, Mass diff 0 (2.4 ppm), SMILES N=CC(=C(OC=1C=CC=CC1)NC)CC, Annotation [C12H16N2O-5H]+, Rule of HR True", "200.08215": "Theoretical m/z 200.081836, Mass diff 0 (1.57 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O-H]+, Rule of HR True", "201.10309": "Theoretical m/z 201.102237, Mass diff 0.001 (4.24 ppm), SMILES N1=C(C(=C(OC=2C=CC=CC2)N1C)C)C, Annotation [C12H14N2O-H]+, Rule of HR True", "202.09793": "Theoretical m/z 202.097486, Mass diff 0 (2.19 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O+H]+, Rule of HR True", "214.09836": "Theoretical m/z 214.097492, Mass diff 0.001 (4.05 ppm), SMILES N=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O-H]+, Rule of HR True", "230.09335": "Theoretical m/z 230.092395, Mass diff 0.001 (4.15 ppm), SMILES ON=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O2-H]+, Rule of HR True", "366.14682": "Theoretical m/z 366.145381, Mass diff -0.002 (0 ppm), Formula C20H20N3O4"}, "num_peaks": "90", "compound_name": "Fenpyroximate", "retention_time": 7.825895, "precursor_mz": 422.2081, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.04206, 117996.0], [91.05465, 106024.0], [92.0498, 87696.0], [93.05774, 260654.0], [94.04169, 108699.0], [95.04953, 62385.0], [95.06073, 350683.0], [96.06861, 923552.0], [104.04984, 232471.0], [106.06546, 218843.0], [107.02439, 77423.0], [107.04966, 430579.0], [109.04004, 148437.0], [110.0716, 266167.0], [111.05566, 267693.0], [112.06348, 143921.0], [113.07121, 165810.0], [117.05774, 475621.0], [118.06553, 207059.0], [121.0638, 98676.0], [121.07632, 211577.0], [122.07175, 1015735.0], [123.05569, 588803.0], [124.05084, 136544.0], [129.05762, 234973.0], [130.06567, 646047.0], [131.06102, 64470.0], [131.07352, 162979.0], [132.04504, 124496.0], [132.06866, 204911.0], [135.04469, 1656891.0], [136.05099, 82782.0], [137.05911, 95506.0], [138.06671, 5569473.0], [139.0507, 103856.0], [141.05769, 86459.0], [142.05298, 63910.0], [142.0657, 196862.0], [143.06068, 233150.0], [143.07355, 214610.0], [144.0448, 925002.0], [144.06847, 64229.0], [144.08099, 258802.0], [145.0527, 116335.0], [145.06537, 86828.0], [145.07661, 796518.0], [146.06033, 143788.0], [146.08401, 227348.0], [155.04976, 327910.0], [155.06065, 279544.0], [156.06877, 75745.0], [157.05295, 67758.0], [157.0614, 631707.0], [157.0762, 440265.0], [158.06033, 63862.0], [158.08434, 1135306.0], [159.06828, 1092296.0], [159.09198, 191557.0], [160.07613, 68662.0], [169.07677, 248853.0], [170.06049, 475510.0], [170.0843, 65958.0], [171.05582, 124587.0], [171.09184, 186652.0], [172.07626, 63322.0], [172.08717, 90299.0], [173.07166, 613565.0], [174.07939, 186701.0], [174.10281, 124566.0], [183.0555, 60224.0], [185.0714, 282332.0], [186.05576, 83272.0], [186.10275, 837404.0], [187.08711, 307005.0], [187.11115, 179545.0], [188.08208, 68182.0], [188.09454, 56664.0], [189.10245, 172485.0], [197.0715, 161124.0], [198.07919, 265419.0], [199.07426, 148687.0], [199.08707, 368116.0], [200.08215, 638373.0], [201.10309, 239504.0], [202.09793, 790032.0], [214.09836, 4878472.0], [215.10576, 1548726.0], [230.09335, 285190.0], [231.10078, 772223.0], [366.14682, 271014.0]]}, {"scannumber": "1609", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H6N3OF3", "inchikey": "RLQJEEJISHYWON-UHFFFAOYSA-N", "smiles": "N#CCN=C(c1cnccc1C(F)(F)F)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"98.04052": "Theoretical m/z 98.040602, Mass diff 0 (0 ppm), Formula C5H5FN", "101.01998": "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2", "126.03515": "Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO", "128.0309": "Theoretical m/z 128.030628, Mass diff 0 (2.13 ppm), SMILES FC(F)C=1C=CN=CC1, Annotation [C6H5F2N-H]+, Rule of HR True", "135.03584": "Theoretical m/z 135.035851, Mass diff -0.001 (0 ppm), Formula C7H4FN2", "140.03102": "Theoretical m/z 140.030633, Mass diff 0 (2.76 ppm), SMILES FC(F)C=1C=CN=CC1C, Annotation [C7H7F2N-3H]+, Rule of HR True", "144.02579": "Theoretical m/z 144.026095, Mass diff 0 (0 ppm), Formula C6H4F2NO", "146.02148": "Theoretical m/z 146.021213, Mass diff 0 (1.83 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N-H]+, Rule of HR True", "148.03722": "Theoretical m/z 148.036863, Mass diff 0 (2.41 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N+H]+, Rule of HR True", "153.04604": "Theoretical m/z 153.046416, Mass diff 0 (0 ppm), Formula C7H6FN2O", "155.04199": "Theoretical m/z 155.041538, Mass diff 0 (2.92 ppm), SMILES FC(F)C=1C=CN=CC1C=N, Annotation [C7H6F2N2-H]+, Rule of HR True", "156.02586": "Theoretical m/z 156.025552, Mass diff 0 (1.97 ppm), SMILES FC(F)C=1C=CN=CC1CO, Annotation [C7H7F2NO-3H]+, Rule of HR True", "164.03217": "Theoretical m/z 164.032323, Mass diff 0 (0 ppm), Formula C6H5F3NO", "174.01654": "Theoretical m/z 174.016673, Mass diff 0 (0 ppm), Formula C7H3F3NO", "175.0481": "Theoretical m/z 175.047758, Mass diff 0 (1.95 ppm), SMILES FC(F)(F)C=1C=CN=CC1C=N, Annotation [C7H5F3N2+H]+, Rule of HR True", "176.0318": "Theoretical m/z 176.031772, Mass diff 0 (0.16 ppm), SMILES FC(F)(F)C=1C=CN=CC1CO, Annotation [C7H6F3NO-H]+, Rule of HR True", "183.0369": "Theoretical m/z 183.036447, Mass diff 0 (2.48 ppm), SMILES FC(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H8F2N2O-3H]+, Rule of HR True", "203.04269": "Theoretical m/z 203.042667, Mass diff 0 (0.11 ppm), SMILES FC(F)(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H7F3N2O-H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Flonicamid", "retention_time": 1.603478, "precursor_mz": 230.054, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[98.04052, 1513015.0], [101.01998, 130358.0], [126.03515, 270418.0], [128.0309, 1130827.0], [129.03873, 894240.0], [134.04785, 187862.0], [135.03584, 106359.0], [136.04333, 85854.0], [140.03102, 72212.0], [144.02579, 576288.0], [146.02148, 1739781.0], [147.02966, 723489.0], [148.03722, 5717933.0], [153.04604, 178370.0], [155.04199, 750642.0], [156.02586, 62411.0], [164.03217, 431199.0], [174.01654, 1374723.0], [175.0481, 152887.0], [176.0318, 1685318.0], [183.0369, 1014810.0], [203.04269, 761411.0]]}, {"scannumber": "7721", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H16N4O5ClF", "inchikey": "UFEODZBUAFNAEU-UHFFFAOYSA-N", "smiles": "CON=C(c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)C1=NOCCO1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"90.03426": "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N", "93.0339": "Theoretical m/z 93.033489, Mass diff 0 (4.42 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True", "95.04953": "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "104.04984": "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N", "105.04505": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "106.02911": "Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO", "111.04436": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "118.05279": "Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2", "119.03689": "Theoretical m/z 119.036566, Mass diff 0 (2.72 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-2H]+, Rule of HR False", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "122.04026": "Theoretical m/z 122.040602, Mass diff 0 (0 ppm), Formula C7H5FN", "129.01041": "Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC=1C=CC=CC1O, Annotation [C6H5ClO+H]+, Rule of HR True", "129.04503": "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2", "130.02905": "Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES N(=C)COC=1C=CC=CC1, Annotation [C8H9NO-5H]+, Rule of HR True", "130.04021": "Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3", "132.04463": "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True", "134.04034": "Theoretical m/z 134.040602, Mass diff 0 (0 ppm), Formula C8H5FN", "138.011": "Theoretical m/z 138.011052, Mass diff 0 (0 ppm), Formula C7H5ClN", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1OC, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00627": "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2", "144.03229": "Theoretical m/z 144.031811, Mass diff 0 (3.33 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-4H]+, Rule of HR False", "145.04005": "Theoretical m/z 145.039636, Mass diff 0 (2.85 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-3H]+, Rule of HR True", "150.03526": "Theoretical m/z 150.034967, Mass diff 0 (1.95 ppm), SMILES FCC(=N)OC=1C=CC=CC1, Annotation [C8H8FNO-3H]+, Rule of HR True", "151.00616": "Theoretical m/z 151.006301, Mass diff 0 (0 ppm), Formula C7H4ClN2", "154.04019": "Theoretical m/z 154.040522, Mass diff 0 (0 ppm), Formula C9H4N3", "157.04028": "Theoretical m/z 157.039641, Mass diff 0.001 (4.07 ppm), SMILES N=CC(=NOC)C=1C=CC=CC1, Annotation [C9H10N2O-5H]+, Rule of HR True", "159.036": "Theoretical m/z 159.035851, Mass diff -0.001 (0 ppm), Formula C9H4FN2", "160.02722": "Theoretical m/z 160.027765, Mass diff 0 (0 ppm), Formula C5H7ClN3O", "161.03488": "Theoretical m/z 161.035102, Mass diff 0 (0 ppm), Formula C8H5N2O2", "162.03548": "Theoretical m/z 162.034967, Mass diff 0.001 (3.17 ppm), SMILES FC=C(N=C)OC=1C=CC=CC1, Annotation [C9H8FNO-3H]+, Rule of HR True", "162.04268": "Theoretical m/z 162.043415, Mass diff 0 (0 ppm), Formula C5H9ClN3O", "162.0554": "Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES OCC(=NOC)C=1C=CC=CC1, Annotation [C9H11NO2-3H]+, Rule of HR True", "163.00633": "Theoretical m/z 163.006301, Mass diff -0.001 (0 ppm), Formula C8H4ClN2", "163.05046": "Theoretical m/z 163.050752, Mass diff 0 (0 ppm), Formula C8H7N2O2", "164.03441": "Theoretical m/z 164.034768, Mass diff 0 (0 ppm), Formula C8H6NO3", "168.00159": "Theoretical m/z 168.00163, Mass diff -0.001 (0 ppm), Formula C8H4ClFN", "170.03549": "Theoretical m/z 170.035437, Mass diff -0.001 (0 ppm), Formula C9H4N3O", "175.03069": "Theoretical m/z 175.030211, Mass diff 0 (2.73 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-5H]+, Rule of HR True", "176.0387": "Theoretical m/z 176.038037, Mass diff 0.001 (3.77 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-4H]+, Rule of HR False", "178.02998": "Theoretical m/z 178.030432, Mass diff 0 (0 ppm), Formula C9H5FNO2", "179.00104": "Theoretical m/z 179.001215, Mass diff 0 (0 ppm), Formula C8H4ClN2O", "183.99632": "Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES FC=C(OC=1C=CC=CC1Cl)N, Annotation [C8H7ClFNO-3H]+, Rule of HR True", "188.03847": "Theoretical m/z 188.038046, Mass diff 0 (2.25 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-2H]+, Rule of HR False", "189.04591": "Theoretical m/z 189.045871, Mass diff 0 (0.2 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-H]+, Rule of HR True", "191.02574": "Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO", "202.04166": "Theoretical m/z 202.042352, Mass diff 0 (0 ppm), Formula C12H9ClN", "205.04123": "Theoretical m/z 205.040775, Mass diff 0 (2.22 ppm), SMILES FC=1C(O)=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O2-H]+, Rule of HR True", "205.06093": "Theoretical m/z 205.060764, Mass diff 0 (0.81 ppm), SMILES ON=C(C1=NOCCO1)C=2C=CC=CC2, Annotation [C10H10N2O3-H]+, Rule of HR True", "214.00674": "Theoretical m/z 214.006565, Mass diff 0 (0.82 ppm), SMILES FC(=COC=1C=CC=CC1Cl)C(=N)O, Annotation [C9H7ClFNO2-H]+, Rule of HR True", "214.0412": "Theoretical m/z 214.041665, Mass diff 0 (0 ppm), Formula C11H5FN3O", "216.05721": "Theoretical m/z 216.058002, Mass diff 0 (0 ppm), Formula C13H11ClN", "218.03612": "Theoretical m/z 218.03658, Mass diff 0 (0 ppm), Formula C10H5FN3O2", "223.00748": "Theoretical m/z 223.0069, Mass diff 0.001 (2.6 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2Cl, Annotation [C10H6ClFN2O-H]+, Rule of HR True", "223.9912": "Theoretical m/z 223.990905, Mass diff 0 (1.32 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)CO, Annotation [C10H9ClFNO2-5H]+, Rule of HR True", "225.05933": "Theoretical m/z 225.059479, Mass diff 0 (0 ppm), Formula C11H11ClFN2", "228.04449": "Theoretical m/z 228.044939, Mass diff 0 (0 ppm), Formula C16H6NO", "229.02827": "Theoretical m/z 229.028206, Mass diff 0 (0.28 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-8H]+, Rule of HR False", "230.03622": "Theoretical m/z 230.036031, Mass diff 0 (0.82 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-7H]+, Rule of HR True", "240.04454": "Theoretical m/z 240.044939, Mass diff 0 (0 ppm), Formula C17H6NO", "241.05283": "Theoretical m/z 241.053251, Mass diff 0 (0 ppm), Formula C14H10ClN2", "244.05261": "Theoretical m/z 244.051675, Mass diff 0.001 (3.83 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C=NOC, Annotation [C12H10FN3O2-3H]+, Rule of HR True", "246.0312": "Theoretical m/z 246.030949, Mass diff 0 (1.02 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C(=N)O, Annotation [C11H12FN3O3-7H]+, Rule of HR True", "251.06181": "Theoretical m/z 251.062066, Mass diff 0 (0 ppm), Formula C15H8FN2O", "252.06947": "Theoretical m/z 252.070378, Mass diff 0 (0 ppm), Formula C12H12ClFN3", "255.03178": "Theoretical m/z 255.032516, Mass diff 0 (0 ppm), Formula C14H8ClN2O", "257.04721": "Theoretical m/z 257.046941, Mass diff 0 (1.05 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C12H13FN4O2-7H]+, Rule of HR True", "266.01273": "Theoretical m/z 266.013257, Mass diff 0 (0 ppm), Formula C11H6ClFN3O2", "274.06223": "Theoretical m/z 274.06225, Mass diff 0 (0.07 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C(=NOC)CO, Annotation [C13H12FN3O3-3H]+, Rule of HR True", "277.06509": "Theoretical m/z 277.065627, Mass diff 0 (0 ppm), Formula C13H11ClFN4", "278.07285": "Theoretical m/z 278.073652, Mass diff 0 (0 ppm), Formula C18H13ClN", "279.05734": "Theoretical m/z 279.056421, Mass diff 0.001 (3.29 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-3H]+, Rule of HR True", "280.06467": "Theoretical m/z 280.064246, Mass diff 0 (1.52 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-2H]+, Rule of HR False", "304.0531": "Theoretical m/z 304.053516, Mass diff 0 (1.37 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2-H]+, Rule of HR True", "306.0679": "Theoretical m/z 306.069166, Mass diff 0.001 (4.14 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2+H]+, Rule of HR True", "313.04251": "Theoretical m/z 313.04316, Mass diff 0 (0 ppm), Formula C18H11ClFO2", "315.03339": "Theoretical m/z 315.0331, Mass diff 0 (0.92 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2Cl)OC=3C=CC=CC3, Annotation [C16H10ClFN2O2-H]+, Rule of HR True", "318.06851": "Theoretical m/z 318.068567, Mass diff 0 (0 ppm), Formula C20H13ClNO", "331.0636": "Theoretical m/z 331.064405, Mass diff 0.001 (2.43 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C)OC=3C=CC=CC3Cl, Annotation [C17H12ClFN2O2+H]+, Rule of HR True", "340.02972": "Theoretical m/z 340.028344, Mass diff 0.001 (4.05 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-3H]+, Rule of HR True", "342.04449": "Theoretical m/z 342.043995, Mass diff 0 (1.45 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-H]+, Rule of HR True", "367.03973": "Theoretical m/z 367.03927, Mass diff 0 (1.25 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=N)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O2-3H]+, Rule of HR True", "383.03424": "Theoretical m/z 383.034173, Mass diff 0 (0.17 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=NO)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O3-3H]+, Rule of HR True"}, "num_peaks": "85", "compound_name": "Fluoxastrobin", "retention_time": 7.061409, "precursor_mz": 459.0882, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.03426, 262008.0], [93.0339, 81235.0], [95.04953, 126363.0], [104.04984, 132927.0], [105.04505, 96553.0], [106.02911, 119639.0], [111.04436, 132213.0], [118.05279, 109270.0], [119.03689, 143696.0], [120.04464, 501451.0], [122.04026, 150489.0], [129.01041, 330269.0], [129.04503, 292390.0], [130.02905, 326516.0], [130.04021, 649052.0], [132.04463, 118853.0], [134.04034, 93930.0], [138.011, 2207225.0], [138.99483, 184424.0], [139.00627, 992155.0], [144.03229, 102927.0], [145.04005, 956703.0], [150.03526, 1178492.0], [151.00616, 106379.0], [154.04019, 85122.0], [157.04028, 88434.0], [159.036, 96008.0], [160.02722, 141264.0], [160.04352, 103289.0], [161.03488, 323066.0], [162.03548, 140596.0], [162.04268, 203634.0], [162.0554, 114359.0], [163.00633, 194952.0], [163.05046, 168483.0], [164.03441, 768408.0], [168.00159, 464518.0], [170.03549, 190735.0], [175.03069, 390492.0], [176.0387, 156295.0], [178.02998, 1064297.0], [179.00104, 397625.0], [183.99632, 171687.0], [188.03847, 7591765.0], [188.05785, 92062.0], [189.04591, 91704.0], [190.04181, 129380.0], [191.02574, 180590.0], [202.04166, 121581.0], [205.04123, 347646.0], [205.06093, 241613.0], [214.00674, 231209.0], [214.0412, 97985.0], [216.05721, 78878.0], [218.03612, 98376.0], [223.00748, 102872.0], [223.9912, 115573.0], [225.05933, 90781.0], [228.04449, 112509.0], [229.02827, 136264.0], [230.03622, 724472.0], [240.04454, 142077.0], [241.05283, 128789.0], [244.05261, 88750.0], [246.0312, 274116.0], [251.06181, 83031.0], [252.06947, 77596.0], [255.03178, 103007.0], [257.04721, 91609.0], [266.01273, 226670.0], [274.06223, 117152.0], [277.06509, 115503.0], [278.07285, 221625.0], [279.05734, 137186.0], [280.06467, 243149.0], [304.0531, 127719.0], [306.0679, 3047910.0], [313.04251, 87383.0], [315.03339, 303129.0], [318.06851, 266951.0], [331.0636, 304000.0], [340.02972, 444209.0], [342.04449, 118004.0], [367.03973, 216560.0], [383.03424, 104628.0]]}, {"scannumber": "3979", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H16NO2F3", "inchikey": "PTCGDEVVHUXTMP-UHFFFAOYSA-N", "smiles": "CC(Oc1cccc(c1)N=C(c1ccccc1C(F)(F)F)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"111.04436": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "130.02905": "Theoretical m/z 130.029289, Mass diff 0 (0 ppm), Formula C8H4NO", "145.02599": "Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True", "166.06538": "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N", "173.02094": "Theoretical m/z 173.021424, Mass diff 0 (0 ppm), Formula C8H4F3O", "194.0601": "Theoretical m/z 194.060037, Mass diff 0 (0.32 ppm), SMILES OC1=CC=CC(N=CC=2C=CC=CC2)=C1, Annotation [C13H11NO-3H]+, Rule of HR True", "214.06641": "Theoretical m/z 214.066817, Mass diff 0 (0 ppm), Formula C13H9FNO", "222.05511": "Theoretical m/z 222.055503, Mass diff 0 (0 ppm), Formula C14H8NO2", "242.06139": "Theoretical m/z 242.061732, Mass diff 0 (0 ppm), Formula C14H9FNO2", "262.06796": "Theoretical m/z 262.067402, Mass diff 0.001 (2.13 ppm), SMILES FC(F)C=1C=CC=CC1C(O)=NC=2C=CC=C(O)C2, Annotation [C14H11F2NO2-H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Flutolanil", "retention_time": 6.193638, "precursor_mz": 324.1214, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[111.04436, 4020810.0], [121.03985, 3392917.0], [130.02905, 2402830.0], [145.02599, 877135.0], [166.06538, 168609.0], [173.02094, 3306207.0], [194.0601, 203214.0], [214.06641, 383897.0], [222.05511, 217155.0], [242.05533, 161728.0], [242.06139, 15929322.0], [262.06796, 878870.0]]}, {"scannumber": "3970", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H19NO4", "inchikey": "CIEXPHRYOLIQQD-ZDUSSCGKSA-N", "smiles": "COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"95.01299": "Theoretical m/z 95.01276, Mass diff 0 (2.42 ppm), SMILES O=CC=1OC=CC1, Annotation [C5H4O2-H]+, Rule of HR True"}, "num_peaks": "1", "compound_name": "Furalaxyl", "retention_time": 6.193638, "precursor_mz": 302.1392, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[95.01299, 22120298.0]]}, {"scannumber": "2732", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H14N2OCl2", "inchikey": "PZBPKYOVPCNPJY-AWEZNQCLSA-N", "smiles": "C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"102.04659": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "109.0761": "Theoretical m/z 109.076573, Mass diff 0 (0 ppm), Formula C6H9N2", "122.99966": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "141.0703": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "149.01559": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "158.97626": "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "172.99223": "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True", "175.03131": "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl", "186.97179": "Theoretical m/z 186.9712, Mass diff 0.001 (3.15 ppm), SMILES ClC1=CC=C(C(Cl)=C1)COC, Annotation [C8H8Cl2O-3H]+, Rule of HR True", "200.98682": "Theoretical m/z 200.986841, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(OC)C, Annotation [C9H10Cl2O-3H]+, Rule of HR True", "255.00883": "Theoretical m/z 255.008655, Mass diff 0 (0.69 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)CN2C=NC=C2, Annotation [C11H10Cl2N2O-H]+, Rule of HR True"}, "num_peaks": "17", "compound_name": "Imazalil", "retention_time": 3.913752, "precursor_mz": 297.0566, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[102.04659, 83349.0], [109.0761, 370634.0], [122.99966, 169161.0], [129.07021, 173674.0], [137.01562, 175055.0], [138.02319, 151710.0], [141.0703, 676682.0], [149.01559, 103927.0], [150.02344, 201572.0], [158.97626, 8128112.0], [164.03893, 173925.0], [172.99223, 1736974.0], [175.03131, 122074.0], [176.0387, 901695.0], [186.97179, 139839.0], [200.98682, 142186.0], [255.00883, 411510.0]]}, {"scannumber": "2109", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H10N5O2Cl", "inchikey": "YWTYJOPNNQFBPC-UHFFFAOYSA-N", "smiles": "O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"99.05553": "Theoretical m/z 99.055838, Mass diff 0 (0 ppm), Formula C4H7N2O", "105.04505": "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-3H]+, Rule of HR True", "106.06546": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "107.06065": "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-H]+, Rule of HR True", "113.00283": "Theoretical m/z 113.002679, Mass diff 0 (1.34 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN]+, Rule of HR False", "119.06059": "Theoretical m/z 119.060373, Mass diff 0 (1.83 ppm), SMILES N=1C=CC=C(C1)CNC, Annotation [C7H10N2-3H]+, Rule of HR True", "120.05593": "Theoretical m/z 120.056172, Mass diff 0 (0 ppm), Formula C6H6N3", "126.01085": "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True", "127.01869": "Theoretical m/z 127.018327, Mass diff 0 (2.86 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN]+, Rule of HR False", "128.02625": "Theoretical m/z 128.026152, Mass diff 0 (0.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN+H]+, Rule of HR True", "131.06062": "Theoretical m/z 131.060378, Mass diff 0 (1.85 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-5H]+, Rule of HR True", "132.05562": "Theoretical m/z 132.056172, Mass diff 0 (0 ppm), Formula C7H6N3", "133.076": "Theoretical m/z 133.076028, Mass diff 0 (0.21 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-3H]+, Rule of HR True", "134.07159": "Theoretical m/z 134.071822, Mass diff 0 (0 ppm), Formula C7H8N3", "141.02173": "Theoretical m/z 141.021396, Mass diff 0 (2.37 ppm), SMILES ClC1=NC=C(C=C1)CN, Annotation [C6H7ClN2-H]+, Rule of HR True", "146.0717": "Theoretical m/z 146.071273, Mass diff 0 (2.92 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-5H]+, Rule of HR True", "147.06651": "Theoretical m/z 147.067071, Mass diff 0 (0 ppm), Formula C7H7N4", "148.08702": "Theoretical m/z 148.086923, Mass diff 0 (0.66 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-3H]+, Rule of HR True", "158.07153": "Theoretical m/z 158.071267, Mass diff 0 (1.66 ppm), SMILES N=1C=CC=C(C1)CN2C=NCC2, Annotation [C9H11N3-3H]+, Rule of HR True", "159.06667": "Theoretical m/z 159.067071, Mass diff 0 (0 ppm), Formula C8H7N4", "166.01717": "Theoretical m/z 166.016656, Mass diff 0.001 (3.09 ppm), SMILES ClC1=NC=C(C=C1)CNC=N, Annotation [C7H8ClN3-3H]+, Rule of HR True", "167.03738": "Theoretical m/z 167.037057, Mass diff 0 (1.93 ppm), SMILES ClC1=NC=C(C=C1)CNCC, Annotation [C8H11ClN2-3H]+, Rule of HR True", "173.08266": "Theoretical m/z 173.082177, Mass diff 0 (2.79 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-3H]+, Rule of HR True", "175.09782": "Theoretical m/z 175.097828, Mass diff 0 (0.04 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-H]+, Rule of HR True", "180.03256": "Theoretical m/z 180.032297, Mass diff 0 (1.46 ppm), SMILES ClC1=NC=C(C=C1)CN(C=N)C, Annotation [C8H10ClN3-3H]+, Rule of HR True", "181.02791": "Theoretical m/z 181.027551, Mass diff 0 (1.98 ppm), SMILES ClC1=NC=C(C=C1)CNC(=N)N, Annotation [C7H9ClN4-3H]+, Rule of HR True", "191.09306": "Theoretical m/z 191.093286, Mass diff 0 (0 ppm), Formula C9H11N4O", "194.04849": "Theoretical m/z 194.047947, Mass diff 0.001 (2.8 ppm), SMILES ClC1=NC=C(C=C1)CN2C=NCC2, Annotation [C9H10ClN3-H]+, Rule of HR True", "209.05885": "Theoretical m/z 209.058857, Mass diff 0 (0.03 ppm), SMILES ClC1=NC=C(C=C1)CN2C(=NCC2)N, Annotation [C9H11ClN4-H]+, Rule of HR True"}, "num_peaks": "36", "compound_name": "Imidacloprid", "retention_time": 3.079668, "precursor_mz": 256.0602, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[99.05553, 45726.0], [105.04505, 49039.0], [106.06546, 54345.0], [107.06065, 64812.0], [113.00283, 42520.0], [119.04804, 44604.0], [119.06059, 69901.0], [120.05593, 48869.0], [126.01085, 269914.0], [127.01869, 53555.0], [128.02625, 263416.0], [131.06062, 65155.0], [132.05562, 39478.0], [133.06364, 158210.0], [133.076, 126641.0], [134.07159, 138270.0], [141.02173, 133666.0], [146.05891, 66316.0], [146.0717, 317182.0], [147.06651, 418911.0], [148.08702, 165957.0], [158.07153, 211685.0], [159.06667, 39062.0], [159.07906, 265140.0], [166.01717, 43422.0], [167.03738, 137027.0], [173.08266, 507123.0], [174.09048, 481291.0], [175.09782, 2784924.0], [180.03256, 49532.0], [181.02791, 160573.0], [191.09306, 100802.0], [194.04849, 73037.0], [208.05171, 91411.0], [209.05724, 1316587.0], [209.05885, 3531093.0]]}, {"scannumber": "7168", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H22NO4Cl", "inchikey": "KWLVWJPJKJMCSH-JOCHJYFZSA-N", "smiles": "C#CCOC(c1ccc(cc1)Cl)C(=NCCc1ccc(c(c1)OC)OCC#C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"204.10207": "Theoretical m/z 204.101911, Mass diff 0 (0.78 ppm), SMILES C#CCOC1=CC=C(C=C1)CCN=CO, Annotation [C12H13NO2+H]+, Rule of HR True", "328.11053": "Theoretical m/z 328.109877, Mass diff 0.001 (1.99 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C=C2, Annotation [C19H18ClNO2+H]+, Rule of HR True", "356.10495": "Theoretical m/z 356.104786, Mass diff 0 (0.46 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C20H20ClNO3-H]+, Rule of HR True", "412.13226": "Theoretical m/z 412.131025, Mass diff 0.001 (3 ppm), SMILES ClC1=CC=C(C=C1)C(OCC#C)C(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C23H22ClNO4+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Mandipropamid", "retention_time": 6.964275, "precursor_mz": 412.1314, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[204.10207, 530532.0], [328.11053, 16472820.0], [356.10495, 7175862.0], [412.04471, 215694.0], [412.13226, 2828841.0]]}, {"scannumber": "7089", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H13N3", "inchikey": "CIFWZNRJIBNXRE-UHFFFAOYSA-N", "smiles": "CC#Cc1nc(Nc2ccccc2)nc(c1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03882": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.03403": "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=C(C#CC)C=C, Annotation [C6H7N-3H]+, Rule of HR True", "91.04182": "Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False", "91.05441": "Theoretical m/z 91.054223, Mass diff 0 (2.05 ppm), SMILES C(#CCC=CC)C, Annotation [C7H10-3H]+, Rule of HR True", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "94.06544": "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True", "104.04984": "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-3H]+, Rule of HR True", "105.04505": "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True", "105.05748": "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-2H]+, Rule of HR False", "106.06546": "Theoretical m/z 106.065128, Mass diff 0 (3.13 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-H]+, Rule of HR True", "107.06065": "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True", "107.07314": "Theoretical m/z 107.072953, Mass diff 0 (1.75 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N]+, Rule of HR False", "115.05464": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.0497": "Theoretical m/z 116.049476, Mass diff 0 (1.93 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-5H]+, Rule of HR True", "117.0574": "Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-4H]+, Rule of HR False", "118.05279": "Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2]+, Rule of HR False", "118.06553": "Theoretical m/z 118.065126, Mass diff 0 (3.42 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-3H]+, Rule of HR True", "119.06059": "Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2+H]+, Rule of HR True", "121.07632": "Theoretical m/z 121.076025, Mass diff 0 (2.44 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2+H]+, Rule of HR True", "128.04958": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", "128.06239": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.04503": "Theoretical m/z 129.044723, Mass diff 0 (2.38 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-5H]+, Rule of HR True", "129.05762": "Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "130.04021": "Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES C(#CC)C1=NC(=NC=C1)N, Annotation [C7H7N3-3H]+, Rule of HR True", "130.06528": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "131.06062": "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES C(#CC)C1=NC=NC(=C1)C, Annotation [C8H8N2-H]+, Rule of HR True", "139.05466": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "140.0497": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.05769": "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N", "142.06525": "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N", "143.06068": "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True", "143.07307": "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N", "146.0717": "Theoretical m/z 146.071277, Mass diff 0 (2.89 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)N, Annotation [C8H9N3-H]+, Rule of HR True", "153.06992": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "154.06532": "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N", "155.06065": "Theoretical m/z 155.060373, Mass diff 0 (1.79 ppm), SMILES C#CC=NCNC=1C=CC=CC1, Annotation [C10H10N2-3H]+, Rule of HR True", "156.06825": "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False", "156.08081": "Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N", "157.0762": "Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True", "158.08434": "Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False", "159.09198": "Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True", "166.06538": "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N", "167.06058": "Theoretical m/z 167.060378, Mass diff 0 (1.21 ppm), SMILES C#CC(=NCNC=1C=CC=CC1)C, Annotation [C11H12N2-5H]+, Rule of HR True", "168.06824": "Theoretical m/z 168.068203, Mass diff 0 (0.22 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-4H]+, Rule of HR False", "168.08109": "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N", "169.07619": "Theoretical m/z 169.076028, Mass diff 0 (0.96 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-3H]+, Rule of HR True", "170.0968": "Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N", "178.06569": "Theoretical m/z 178.065674, Mass diff -0.001 (0 ppm), Formula C13H8N", "179.06082": "Theoretical m/z 179.060923, Mass diff 0 (0 ppm), Formula C12H7N2", "180.08119": "Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N", "181.07629": "Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2", "182.08427": "Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-4H]+, Rule of HR False", "182.09682": "Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N", "183.09206": "Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-3H]+, Rule of HR True", "184.08746": "Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True", "184.09952": "Theoretical m/z 184.099493, Mass diff 0 (0.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-2H]+, Rule of HR False", "190.06572": "Theoretical m/z 190.065674, Mass diff -0.001 (0 ppm), Formula C14H8N", "191.06046": "Theoretical m/z 191.060923, Mass diff 0 (0 ppm), Formula C13H7N2", "193.07642": "Theoretical m/z 193.076018, Mass diff 0 (2.08 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-5H]+, Rule of HR True", "194.0717": "Theoretical m/z 194.071277, Mass diff 0 (2.18 ppm), SMILES C#CC1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C12H9N3-H]+, Rule of HR True", "195.09225": "Theoretical m/z 195.091668, Mass diff 0.001 (2.98 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-3H]+, Rule of HR True", "197.10789": "Theoretical m/z 197.107319, Mass diff 0.001 (2.9 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-H]+, Rule of HR True", "205.07669": "Theoretical m/z 205.076573, Mass diff -0.001 (0 ppm), Formula C14H9N2", "207.0918": "Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2", "208.08714": "Theoretical m/z 208.086918, Mass diff 0 (1.07 ppm), SMILES C(#CC)C1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C13H11N3-H]+, Rule of HR True", "222.10307": "Theoretical m/z 222.103122, Mass diff 0 (0 ppm), Formula C14H12N3", "224.119": "Theoretical m/z 224.118223, Mass diff 0.001 (3.47 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)NC=2C=CC=CC2, Annotation [C14H13N3+H]+, Rule of HR True"}, "num_peaks": "102", "compound_name": "Mepanipyrim", "retention_time": 6.936112, "precursor_mz": 224.1185, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 517274.0], [90.03403, 2492239.0], [91.04182, 279822.0], [91.05441, 689902.0], [92.0498, 1156467.0], [93.0575, 1581720.0], [94.04169, 907699.0], [94.06544, 4247548.0], [95.04928, 7648441.0], [96.04461, 836099.0], [104.04984, 9863130.0], [105.04505, 4799141.0], [105.05748, 280682.0], [106.05285, 481449.0], [106.06546, 21345988.0], [107.06065, 1636304.0], [107.07314, 792818.0], [115.05464, 3041902.0], [116.0497, 1214108.0], [117.0574, 623912.0], [118.05279, 352181.0], [118.06553, 2089902.0], [119.06059, 6016274.0], [121.07632, 4716914.0], [122.06017, 546355.0], [124.07606, 570495.0], [128.04958, 351035.0], [128.06239, 268794.0], [129.04503, 342815.0], [129.05762, 223642.0], [129.07021, 809903.0], [130.04021, 505143.0], [130.05293, 226615.0], [130.06528, 631733.0], [131.06062, 6745162.0], [132.06825, 1922003.0], [139.05466, 759207.0], [139.08679, 888214.0], [140.0497, 2660486.0], [141.05769, 432867.0], [142.06525, 4535240.0], [143.06068, 6551342.0], [143.07307, 827696.0], [146.06033, 239932.0], [146.0717, 582762.0], [147.07945, 1981982.0], [149.07127, 472905.0], [152.06248, 907036.0], [153.06992, 747588.0], [154.06532, 634466.0], [155.06065, 477098.0], [156.06825, 343240.0], [156.08081, 938982.0], [157.0762, 689823.0], [157.08888, 215289.0], [158.08434, 241364.0], [159.09198, 967686.0], [160.07613, 1334605.0], [165.05745, 274138.0], [166.06538, 1659086.0], [167.06058, 783829.0], [167.07332, 1978108.0], [168.06824, 5290008.0], [168.08109, 220063.0], [169.06438, 286507.0], [169.07619, 592750.0], [170.0968, 225887.0], [178.06569, 490619.0], [179.06082, 272597.0], [179.07304, 1573880.0], [180.08119, 4503916.0], [181.07629, 4276790.0], [181.08871, 558180.0], [182.08427, 8178091.0], [182.09682, 299282.0], [183.07944, 1118528.0], [183.09206, 3652070.0], [184.08746, 3084619.0], [184.09952, 366883.0], [185.0714, 378043.0], [190.06572, 671329.0], [191.06046, 256444.0], [191.07323, 287427.0], [192.06876, 5238670.0], [193.07642, 340761.0], [194.0717, 335171.0], [194.08405, 455850.0], [195.09225, 1664615.0], [196.0995, 1003846.0], [197.09528, 319437.0], [197.10789, 734438.0], [205.07669, 7605397.0], [206.08452, 12079029.0], [207.0798, 627312.0], [207.0918, 5892684.0], [208.08714, 6327165.0], [208.09923, 895713.0], [209.09537, 7619410.0], [221.09558, 532629.0], [222.10307, 5281894.0], [223.11121, 2054946.0], [224.119, 13923746.0]]}, {"scannumber": "1471", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C7H14N4O3", "inchikey": "YKBZOVFACRVRJN-ZCFIWIBFSA-N", "smiles": "CN=C(NN(=O)=O)NCC1COCC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"100.0872": "Theoretical m/z 100.086925, Mass diff 0 (2.75 ppm), SMILES N(=C(N)NCC)C, Annotation [C4H11N3-H]+, Rule of HR True", "112.08705": "Theoretical m/z 112.086923, Mass diff 0 (1.13 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-3H]+, Rule of HR True", "114.10273": "Theoretical m/z 114.102573, Mass diff 0 (1.38 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-H]+, Rule of HR True", "128.11842": "Theoretical m/z 128.118229, Mass diff 0 (1.49 ppm), SMILES N(=C(N)NCCCC)C, Annotation [C6H15N3-H]+, Rule of HR True", "203.11415": "Theoretical m/z 203.113859, Mass diff 0 (1.43 ppm), SMILES O=N(=O)NC(=NC)NCC1COCC1, Annotation [C7H14N4O3+H]+, Rule of HR True"}, "num_peaks": "13", "compound_name": "Dinotefuran", "retention_time": 1.502809, "precursor_mz": 203.1141, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[87.07939, 212770.0], [100.0872, 147065.0], [101.09495, 14292.0], [112.08705, 103076.0], [113.09509, 522233.0], [114.10273, 536607.0], [127.11057, 50518.0], [128.11842, 69200.0], [129.08989, 1106553.0], [129.12611, 128089.0], [157.12112, 345152.0], [173.11627, 46987.0], [203.11415, 399504.0]]}, {"scannumber": "8648", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C24H16N4O2F6", "inchikey": "MIFOMMKAVSCNKQ-UHFFFAOYSA-N", "smiles": "N#Cc1ccc(cc1)CC(=NN=C(Nc1ccc(cc1)OC(F)(F)F)O)c1cccc(c1)C(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "110.06045": "Theoretical m/z 110.060041, Mass diff 0 (3.71 ppm), SMILES OC1=CC=C(N)C=C1, Annotation [C6H7NO+H]+, Rule of HR True", "116.0497": "Theoretical m/z 116.049472, Mass diff 0 (1.96 ppm), SMILES N#CC1=CC=C(C=C1)C, Annotation [C8H7N-H]+, Rule of HR True", "128.04958": "Theoretical m/z 128.049478, Mass diff 0 (0.8 ppm), SMILES N#CC1=CC=C(C=C1)CC, Annotation [C9H9N-3H]+, Rule of HR True", "159.04192": "Theoretical m/z 159.041614, Mass diff 0 (1.92 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C, Annotation [C8H7F3-H]+, Rule of HR True", "171.04201": "Theoretical m/z 171.04162, Mass diff 0 (2.28 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)CC, Annotation [C9H9F3-3H]+, Rule of HR True", "174.05289": "Theoretical m/z 174.052504, Mass diff 0 (2.22 ppm), SMILES FC(F)(F)C=1C=CC=C(C=N)C1, Annotation [C8H6F3N+H]+, Rule of HR True", "176.03242": "Theoretical m/z 176.031772, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO-H]+, Rule of HR True", "177.04025": "Theoretical m/z 177.039597, Mass diff 0.001 (3.69 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO]+, Rule of HR False", "178.04784": "Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True", "190.065": "Theoretical m/z 190.065515, Mass diff 0 (0 ppm), Formula C6H9F5N", "191.07323": "Theoretical m/z 191.073299, Mass diff 0 (0 ppm), Formula C9H8FN4", "204.02695": "Theoretical m/z 204.027238, Mass diff 0 (0 ppm), Formula C8H5F3NO2", "219.09236": "Theoretical m/z 219.091678, Mass diff 0.001 (3.11 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C=2C=CC=CC2, Annotation [C15H12N2-H]+, Rule of HR True", "220.05638": "Theoretical m/z 220.057395, Mass diff 0 (0 ppm), Formula C12H8F2NO", "221.05324": "Theoretical m/z 221.053236, Mass diff 0 (0.02 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NC(=N)O, Annotation [C8H7F3N2O2+H]+, Rule of HR True", "233.05731": "Theoretical m/z 233.05781, Mass diff 0 (0 ppm), Formula C14H8F3", "238.06659": "Theoretical m/z 238.066817, Mass diff 0 (0 ppm), Formula C15H9FNO", "240.06252": "Theoretical m/z 240.063624, Mass diff 0.001 (0 ppm), Formula C12H9F3NO", "245.07082": "Theoretical m/z 245.071329, Mass diff 0 (0 ppm), Formula C8H10F5N2O", "247.06392": "Theoretical m/z 247.063129, Mass diff -0.001 (0 ppm), Formula C11H8FN4O2", "247.06705": "Theoretical m/z 247.067151, Mass diff 0 (0 ppm), Formula C16H8FN2", "260.0687": "Theoretical m/z 260.06817, Mass diff 0.001 (2.04 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)CC=2C=CC=CC2, Annotation [C15H12F3N-3H]+, Rule of HR True", "267.07318": "Theoretical m/z 267.072839, Mass diff 0 (1.28 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)F, Annotation [C16H12F2N2-3H]+, Rule of HR True", "273.06406": "Theoretical m/z 273.065101, Mass diff 0 (0 ppm), Formula C12H9F4N2O", "273.07617": "Theoretical m/z 273.077086, Mass diff 0.001 (3.36 ppm), SMILES N#CC1=CC=C(C=C1)CC=NN=CNC2=CC=C(O)C=C2, Annotation [C16H14N4O-5H]+, Rule of HR True", "287.07932": "Theoretical m/z 287.079059, Mass diff 0 (0.91 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)(F)F, Annotation [C16H11F3N2-H]+, Rule of HR True", "330.08609": "Theoretical m/z 330.084888, Mass diff 0.001 (3.64 ppm), SMILES N#CC1=CC=C(C=C1)CC(=NN=CO)C2=CC=CC(=C2)C(F)(F)F, Annotation [C17H12F3N3O-H]+, Rule of HR True"}, "num_peaks": "33", "compound_name": "Metaflumizone", "retention_time": 7.19479, "precursor_mz": 507.1251, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 112603.0], [92.0498, 159120.0], [93.0575, 96261.0], [110.06045, 137716.0], [116.0497, 2188022.0], [128.04958, 82526.0], [159.04192, 72170.0], [171.04201, 111513.0], [174.05289, 67561.0], [176.03242, 127986.0], [177.04025, 145377.0], [178.04784, 4081576.0], [190.065, 44917.0], [191.07323, 105042.0], [204.02695, 55744.0], [218.08452, 1276107.0], [219.09236, 53088.0], [220.05638, 42611.0], [221.05324, 329863.0], [233.05731, 59799.0], [238.06659, 64784.0], [240.06252, 447032.0], [245.07082, 222043.0], [247.06392, 273902.0], [247.06705, 1414469.0], [260.0687, 348712.0], [267.07318, 2569566.0], [273.06406, 84541.0], [273.07617, 78440.0], [286.07156, 143270.0], [287.07932, 2154516.0], [288.0871, 575359.0], [330.08609, 207585.0]]}, {"scannumber": "3592", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H21NO4", "inchikey": "ZQEIXNIJLIKNTD-LBPRGKRZSA-N", "smiles": "COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "105.06991": "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True", "117.0574": "Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-4H]+, Rule of HR False", "118.06519": "Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-3H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.081": "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True", "121.08883": "Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False", "130.06528": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "131.0731": "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "133.08878": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "134.09659": "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N", "144.08099": "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N", "145.08881": "Theoretical m/z 145.088604, Mass diff 0 (1.42 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-4H]+, Rule of HR False", "146.09682": "Theoretical m/z 146.096429, Mass diff 0 (2.68 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True", "148.11217": "Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True", "150.09151": "Theoretical m/z 150.091337, Mass diff 0 (1.15 ppm), SMILES O=CNC=1C(=CC=CC1C)C, Annotation [C9H11NO+H]+, Rule of HR True", "158.0966": "Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N", "160.11201": "Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N", "162.12798": "Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N", "164.10716": "Theoretical m/z 164.106993, Mass diff 0 (1.02 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO+H]+, Rule of HR True", "192.13879": "Theoretical m/z 192.138288, Mass diff 0 (2.61 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)C, Annotation [C12H17NO+H]+, Rule of HR True", "220.13348": "Theoretical m/z 220.133213, Mass diff 0 (1.21 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)COC, Annotation [C13H19NO2-H]+, Rule of HR True"}, "num_peaks": "24", "compound_name": "Metalaxyl", "retention_time": 5.550616, "precursor_mz": 280.1547, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 81742.0], [105.06991, 446715.0], [117.0574, 85397.0], [118.06519, 181419.0], [119.0857, 203031.0], [120.081, 86040.0], [121.08883, 168662.0], [130.06528, 459915.0], [131.0731, 294735.0], [132.08089, 1629425.0], [133.08878, 1053467.0], [134.09659, 2186175.0], [144.08099, 390383.0], [145.08881, 2412390.0], [146.09682, 729220.0], [147.10434, 123350.0], [148.11217, 2255058.0], [150.09151, 223495.0], [158.0966, 105904.0], [160.11201, 8036024.0], [162.12798, 1800051.0], [164.10716, 139534.0], [192.13879, 614235.0], [220.13348, 136200.0]]}, {"scannumber": "4181", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H17N4Cl", "inchikey": "HZJKXKUJVSEEFU-HNNXBMFYSA-N", "smiles": "CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03882": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "115.05431": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06212": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "125.01533": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "128.04958": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", "130.06528": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "149.01559": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "150.0106": "Theoretical m/z 150.010502, Mass diff 0 (0.66 ppm), SMILES N#CCC1=CC=C(Cl)C=C1, Annotation [C8H6ClN-H]+, Rule of HR True", "151.03107": "Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl", "153.06992": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "164.02652": "Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN-H]+, Rule of HR True", "166.04185": "Theoretical m/z 166.041807, Mass diff 0 (0.26 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN+H]+, Rule of HR True", "175.03131": "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl", "178.04208": "Theoretical m/z 178.041797, Mass diff 0 (1.59 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)(C)C, Annotation [C10H10ClN-H]+, Rule of HR True"}, "num_peaks": "18", "compound_name": "Myclobutanil", "retention_time": 6.259462, "precursor_mz": 289.1221, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 46919.0], [98.99973, 29039.0], [115.05431, 84807.0], [116.06212, 93918.0], [125.01308, 47666.0], [125.01533, 2894088.0], [128.04958, 45144.0], [130.06528, 66651.0], [137.01562, 42490.0], [149.01559, 47429.0], [150.0106, 90969.0], [151.03107, 531808.0], [153.06992, 32172.0], [164.02652, 222253.0], [166.04185, 38601.0], [168.09337, 31175.0], [175.03131, 41390.0], [178.04208, 93247.0]]}, {"scannumber": "3029", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H18N2O4", "inchikey": "UWVQIROCRJWDKL-UHFFFAOYSA-N", "smiles": "COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"102.05517": "Theoretical m/z 102.055503, Mass diff 0 (0 ppm), Formula C4H8NO2", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "133.08878": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "160.07613": "Theoretical m/z 160.075693, Mass diff 0 (2.73 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO-3H]+, Rule of HR True", "192.10234": "Theoretical m/z 192.101902, Mass diff 0 (2.28 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)COC, Annotation [C11H15NO2-H]+, Rule of HR True", "219.11325": "Theoretical m/z 219.112802, Mass diff 0 (2.05 ppm), SMILES O=C(N(NC)C=1C(=CC=CC1C)C)COC, Annotation [C12H18N2O2-3H]+, Rule of HR True", "279.13367": "Theoretical m/z 279.133924, Mass diff 0 (0.91 ppm), SMILES O=C1OCCN1N(C(=O)COC)C=2C(=CC=CC2C)C, Annotation [C14H18N2O4+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Oxadixyl", "retention_time": 4.402048, "precursor_mz": 279.1344, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[102.05517, 448694.0], [132.08089, 139055.0], [133.08878, 111093.0], [160.07613, 49235.0], [192.10234, 94587.0], [219.11325, 4470994.0], [279.13367, 216370.0]]}, {"scannumber": "7968", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H16N3O2Cl3", "inchikey": "TVLSRXXIMLFWEO-UHFFFAOYSA-N", "smiles": "CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"265.95453": "Theoretical m/z 265.953693, Mass diff 0.001 (3.15 ppm), SMILES O=CNCCOC=1C(Cl)=CC(Cl)=CC1Cl, Annotation [C9H8Cl3NO2-H]+, Rule of HR True", "308.00125": "Theoretical m/z 308.000629, Mass diff 0.001 (2.02 ppm), SMILES O=CN(CCOC=1C(Cl)=CC(Cl)=CC1Cl)CCC, Annotation [C12H14Cl3NO2-H]+, Rule of HR True", "376.03964": "Theoretical m/z 376.038099, Mass diff 0.002 (4.1 ppm), SMILES O=C(N1C=NC=C1)N(CCOC=2C(Cl)=CC(Cl)=CC2Cl)CCC, Annotation [C15H16Cl3N3O2+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Prochloraz", "retention_time": 7.089308, "precursor_mz": 376.0388, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[265.95453, 2776909.0], [308.00125, 53942956.0], [376.03964, 3704219.0]]}, {"scannumber": "2214", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "ISEUFVQQFVOBCY-UHFFFAOYSA-N", "smiles": "COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3", "97.03974": "Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True", "114.06643": "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True"}, "num_peaks": "16", "compound_name": "Prometon_1", "retention_time": 3.185351, "precursor_mz": 226.1667, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 254026.0], [85.07622, 1248785.0], [86.03511, 7693232.0], [96.05572, 2045746.0], [97.03974, 2776563.0], [99.06665, 1175450.0], [100.05066, 9824308.0], [110.04619, 496522.0], [110.0716, 223643.0], [114.06643, 4195590.0], [128.08185, 3094754.0], [138.07761, 783556.0], [142.07253, 19868644.0], [168.0881, 278497.0], [170.10394, 12296676.0], [184.11964, 1858746.0]]}, {"scannumber": "2376", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "ISEUFVQQFVOBCY-UHFFFAOYSA-N", "smiles": "COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3", "97.03974": "Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True", "113.0825": "Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4", "114.06643": "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True", "125.0461": "Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1NC(=NCN1)OC, Annotation [C4H8N4O-3H]+, Rule of HR True", "127.09787": "Theoretical m/z 127.097828, Mass diff 0 (0.33 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-H]+, Rule of HR True", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True", "153.07755": "Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True", "226.16615": "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NC(C)C)NC(=NC(C)C)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Prometon_2", "retention_time": 3.288845, "precursor_mz": 226.1663, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 203704.0], [85.07622, 1795800.0], [86.03511, 4360152.0], [96.05572, 3992152.0], [97.03974, 3296917.0], [99.06665, 489124.0], [100.05066, 11922340.0], [110.04619, 311190.0], [110.0716, 143123.0], [113.0825, 152844.0], [114.06643, 5615716.0], [125.0461, 170765.0], [127.09787, 169642.0], [128.08185, 4145137.0], [129.0112, 167032.0], [138.07761, 953215.0], [142.07253, 8482599.0], [153.07755, 208846.0], [168.0881, 343548.0], [170.10394, 12923365.0], [184.11964, 137608.0], [226.16615, 243943.0]]}, {"scannumber": "1328", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H11N5O", "inchikey": "QHMTXANCGGJZRX-UHFFFAOYSA-N", "smiles": "CC1=NN=C(N(C1)N=Cc1cccnc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"96.04461": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "105.04506": "Theoretical m/z 105.044727, Mass diff 0 (3.17 ppm), SMILES N=CC=1C=NC=CC1, Annotation [C6H6N2-H]+, Rule of HR True"}, "num_peaks": "2", "compound_name": "Pymetrozine", "retention_time": 1.373368, "precursor_mz": 218.1044, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[96.04461, 383408.0], [105.04506, 15166273.0]]}, {"scannumber": "3243", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H15NO2", "inchikey": "YPCALTGLHFLNGA-UHFFFAOYSA-N", "smiles": "OC(=Nc1ccccc1)C1=C(C)OCCC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"95.04928": "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1C=C(C)CCC1, Annotation [C6H10O-3H]+, Rule of HR True", "97.02871": "Theoretical m/z 97.028403, Mass diff 0 (3.16 ppm), SMILES OCC=C(OC)C, Annotation [C5H10O2-5H]+, Rule of HR True", "97.06489": "Theoretical m/z 97.064792, Mass diff 0 (1.01 ppm), SMILES O1C(=CCCC1)C, Annotation [C6H10O-H]+, Rule of HR True", "107.04936": "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O", "125.05998": "Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2"}, "num_peaks": "8", "compound_name": "Pyracarbolid", "retention_time": 4.72542, "precursor_mz": 218.1182, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.04956, 222486.0], [95.04928, 559755.0], [97.02871, 2882447.0], [97.06489, 514552.0], [105.04477, 279492.0], [107.04936, 2653095.0], [115.03907, 949155.0], [125.05998, 14590636.0]]}, {"scannumber": "3684", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H13N3", "inchikey": "ZLIBICFPKPWGIZ-UHFFFAOYSA-N", "smiles": "Cc1cc(C)nc(n1)Nc1ccccc1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "105.04505": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "107.06065": "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True", "115.05464": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.0497": "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N", "117.0574": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "118.05279": "Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-2H]+, Rule of HR False", "118.06519": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "119.06059": "Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-H]+, Rule of HR True", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.06062": "Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "139.05466": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "140.0497": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.05769": "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N", "142.06525": "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N", "143.06068": "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True", "143.07307": "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N", "154.06532": "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N", "155.06065": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "156.06825": "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False", "156.08081": "Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N", "158.08434": "Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False", "158.0966": "Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N", "159.09198": "Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True", "166.06538": "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N", "168.06824": "Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False", "173.10771": "Theoretical m/z 173.107319, Mass diff 0 (2.26 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-H]+, Rule of HR True", "181.07629": "Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2", "182.08427": "Theoretical m/z 182.084398, Mass diff 0 (0 ppm), Formula C12H10N2", "183.09206": "Theoretical m/z 183.092223, Mass diff 0 (0 ppm), Formula C12H11N2", "184.08679": "Theoretical m/z 184.086918, Mass diff 0 (0.69 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True", "198.10313": "Theoretical m/z 198.103122, Mass diff -0.001 (0 ppm), Formula C12H12N3", "200.11862": "Theoretical m/z 200.118223, Mass diff 0 (1.98 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3+H]+, Rule of HR True"}, "num_peaks": "43", "compound_name": "Pyrimethanil", "retention_time": 5.598423, "precursor_mz": 200.1186, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 269141.0], [92.0498, 1006183.0], [93.0575, 798806.0], [95.04928, 864623.0], [105.04505, 538940.0], [107.06065, 6806452.0], [115.05464, 651194.0], [116.0497, 189558.0], [117.0574, 297627.0], [118.05279, 470418.0], [118.06519, 941436.0], [119.06059, 1862863.0], [125.07124, 2658422.0], [129.07021, 373721.0], [131.06062, 510426.0], [132.08089, 163131.0], [139.05466, 180641.0], [140.0497, 332716.0], [141.05769, 348146.0], [142.06525, 1271766.0], [143.06068, 2584610.0], [143.07307, 643411.0], [154.06532, 150404.0], [155.06065, 150810.0], [156.06825, 358067.0], [156.08081, 843618.0], [158.08434, 235445.0], [158.0966, 250403.0], [159.09198, 1057014.0], [166.06538, 692025.0], [167.07332, 885398.0], [168.06824, 6869380.0], [173.10771, 334158.0], [173.50755, 193551.0], [181.07629, 2021052.0], [182.08163, 471666.0], [182.08427, 7602030.0], [183.09206, 8147444.0], [184.08679, 232595.0], [185.09505, 609372.0], [198.10313, 499158.0], [199.11044, 154902.0], [200.11862, 13352280.0]]}, {"scannumber": "10159", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H19NO3", "inchikey": "NHDHVHZZCFYRSB-INIZCTEOSA-N", "smiles": "CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05465": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "95.04953": "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "96.04461": "Theoretical m/z 96.044393, Mass diff 0 (2.25 ppm), SMILES OC1=NC=CC=C1, Annotation [C5H5NO+H]+, Rule of HR True", "105.0702": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05464": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.04944": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "128.06239": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "133.06531": "Theoretical m/z 133.064798, Mass diff 0.001 (3.85 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-3H]+, Rule of HR True", "134.07285": "Theoretical m/z 134.072623, Mass diff 0 (1.69 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-2H]+, Rule of HR False", "141.07028": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.07043": "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9", "157.06509": "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O", "181.06517": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "185.05991": "Theoretical m/z 185.059711, Mass diff 0 (1.07 ppm), SMILES OC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C12H10O2-H]+, Rule of HR True", "194.07315": "Theoretical m/z 194.073165, Mass diff -0.001 (0 ppm), Formula C14H10O", "199.07576": "Theoretical m/z 199.075351, Mass diff 0 (2.05 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(OC)C=C2, Annotation [C13H12O2-H]+, Rule of HR True"}, "num_peaks": "21", "compound_name": "Pyriproxyfen", "retention_time": 7.483148, "precursor_mz": 322.1441, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05465, 1995486.0], [95.04953, 2794273.0], [96.04461, 57722984.0], [105.04505, 1487815.0], [105.0702, 2138528.0], [115.05464, 2166874.0], [119.04944, 13154060.0], [128.06239, 2789226.0], [129.07021, 18069414.0], [133.06531, 2250340.0], [134.07285, 5007071.0], [141.07028, 4802710.0], [153.07043, 578116.0], [155.06065, 601649.0], [157.06509, 3489445.0], [170.07298, 834102.0], [181.06517, 682957.0], [185.05991, 13867037.0], [186.06801, 602621.0], [194.07315, 653455.0], [199.07576, 804230.0]]}, {"scannumber": "5448", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H19NO2", "inchikey": "BCTQJXQXJVLSIG-UHFFFAOYSA-N", "smiles": "CC(Oc1cccc(c1)N=C(c1ccccc1C)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05465": "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "107.04936": "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O-H]+, Rule of HR True", "108.0449": "Theoretical m/z 108.044391, Mass diff 0.001 (4.71 ppm), SMILES OC1=CC=CC(N)=C1, Annotation [C6H7NO-H]+, Rule of HR True", "109.0651": "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O+H]+, Rule of HR True", "111.04436": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "119.04979": "Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O", "136.03949": "Theoretical m/z 136.03931, Mass diff 0 (1.32 ppm), SMILES OC=NC=1C=CC=C(O)C1, Annotation [C7H7NO2-H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Mepronil", "retention_time": 6.63015, "precursor_mz": 270.1492, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05465, 4818532.0], [107.04936, 268915.0], [108.0449, 232011.0], [109.0651, 1528311.0], [111.04436, 177960.0], [119.04979, 16405699.0], [119.0592, 353581.0], [136.03949, 166339.0]]}, {"scannumber": "3190", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H35NO2", "inchikey": "PUYXTUJWRLOUCW-PQUAAJSLSA-N", "smiles": "CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"100.11219": "Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True", "102.09142": "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True", "126.12786": "Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True", "144.13857": "Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Spiroxamine_2", "retention_time": 4.628222, "precursor_mz": 298.2747, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[100.11219, 10585697.0], [102.09142, 415934.0], [126.12786, 286929.0], [144.13857, 10367585.0]]}, {"scannumber": "8797", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H24N3OCl", "inchikey": "ZZYSLNWGKKDOML-UHFFFAOYSA-N", "smiles": "CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"90.01088": "Theoretical m/z 90.010502, Mass diff 0 (4.2 ppm), SMILES ClC=CNC, Annotation [C3H6ClN-H]+, Rule of HR True", "91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "105.0702": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08593": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "117.02172": "Theoretical m/z 117.021398, Mass diff 0 (2.75 ppm), SMILES ClC=1C=NN(C1)C, Annotation [C4H5ClN2+H]+, Rule of HR True", "117.06997": "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True", "130.02946": "Theoretical m/z 130.029221, Mass diff 0 (1.84 ppm), SMILES ClC1=CNN=C1CC, Annotation [C5H7ClN2]+, Rule of HR False", "131.08559": "Theoretical m/z 131.085519, Mass diff 0 (0.54 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True", "132.09351": "Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False", "145.05318": "Theoretical m/z 145.052702, Mass diff 0 (3.3 ppm), SMILES ClC1=CN(N=C1CC)C, Annotation [C6H9ClN2+H]+, Rule of HR True", "145.10149": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "147.11679": "Theoretical m/z 147.116825, Mass diff 0 (0.24 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True", "171.03239": "Theoretical m/z 171.031971, Mass diff 0 (2.45 ppm), SMILES O=CC1=C(Cl)C(=NN1C)CC, Annotation [C7H9ClN2O-H]+, Rule of HR True", "188.05853": "Theoretical m/z 188.058515, Mass diff 0 (0.08 ppm), SMILES O=C(N)C1=C(Cl)C(=NN1C)CC, Annotation [C7H10ClN3O+H]+, Rule of HR True", "200.05861": "Theoretical m/z 200.058521, Mass diff 0 (0.45 ppm), SMILES O=C(NC)C1=C(Cl)C(=NN1C)CC, Annotation [C8H12ClN3O-H]+, Rule of HR True", "334.16821": "Theoretical m/z 334.168074, Mass diff 0 (0.41 ppm), SMILES O=C(NCC1=CC=C(C=C1)C(C)(C)C)C2=C(Cl)C(=NN2C)CC, Annotation [C18H24ClN3O+H]+, Rule of HR True"}, "num_peaks": "17", "compound_name": "Tebufenpyrad", "retention_time": 7.223254, "precursor_mz": 334.1692, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.01088, 682936.0], [91.05441, 694638.0], [105.0702, 2926113.0], [107.08593, 482744.0], [117.02172, 17275010.0], [117.06997, 1213127.0], [119.0857, 4335492.0], [130.02946, 271510.0], [131.08559, 179894.0], [132.09351, 4494128.0], [145.05318, 15327344.0], [145.10149, 224176.0], [147.11679, 8812113.0], [171.03239, 1499108.0], [188.05853, 456215.0], [200.05861, 396435.0], [334.16821, 933979.0]]}, {"scannumber": "2214", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "BCQMBFHBDZVHKU-UHFFFAOYSA-N", "smiles": "CCN=c1nc([nH]c(n1)OC)NC(C)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True", "97.03974": "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "114.06643": "Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True"}, "num_peaks": "16", "compound_name": "Terbumeton_1", "retention_time": 3.185351, "precursor_mz": 226.1667, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 254026.0], [85.07622, 1248785.0], [86.03511, 7693232.0], [96.05572, 2045746.0], [97.03974, 2776563.0], [99.06665, 1175450.0], [100.05066, 9824308.0], [110.04619, 496522.0], [110.0716, 223643.0], [114.06643, 4195590.0], [128.08185, 3094754.0], [138.07761, 783556.0], [142.07253, 19868644.0], [168.0881, 278497.0], [170.10394, 12296676.0], [184.11964, 1858746.0]]}, {"scannumber": "2376", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "BCQMBFHBDZVHKU-UHFFFAOYSA-N", "smiles": "CCN=c1nc([nH]c(n1)OC)NC(C)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True", "97.03974": "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "113.0825": "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True", "114.06643": "Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True", "125.0461": "Theoretical m/z 125.045787, Mass diff 0 (2.5 ppm), SMILES N=C1N=CNC(=N1)OC, Annotation [C4H6N4O-H]+, Rule of HR True", "127.09787": "Theoretical m/z 127.098371, Mass diff 0 (0 ppm), Formula C5H11N4", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True", "153.07755": "Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES N1=CNC(=NC1=NCC)OC, Annotation [C6H10N4O-H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True", "226.16615": "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(N=C(NC1OC)NC(C)(C)C)=NCC, Annotation [C10H19N5O+H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Terbumeton_2", "retention_time": 3.288845, "precursor_mz": 226.1663, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 203704.0], [85.07622, 1795800.0], [86.03511, 4360152.0], [96.05572, 3992152.0], [97.03974, 3296917.0], [99.06665, 489124.0], [100.05066, 11922340.0], [110.04619, 311190.0], [110.0716, 143123.0], [113.0825, 152844.0], [114.06643, 5615716.0], [125.0461, 170765.0], [127.09787, 169642.0], [128.08185, 4145137.0], [129.0112, 167032.0], [138.07761, 953215.0], [142.07253, 8482599.0], [153.07755, 208846.0], [168.0881, 343548.0], [170.10394, 12923365.0], [184.11964, 137608.0], [226.16615, 243943.0]]}, {"scannumber": "4753", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H16N3O2Cl", "inchikey": "WURBVZBTWMNKQT-ZDUSSCGKSA-N", "smiles": "O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.03366": "Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True", "94.04145": "Theoretical m/z 94.041314, Mass diff 0 (1.45 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False", "95.04928": "Theoretical m/z 95.049139, Mass diff 0 (1.48 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "103.03109": "Theoretical m/z 103.031453, Mass diff 0 (0 ppm), Formula C5H8Cl", "105.04505": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "107.04936": "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O", "109.0651": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "110.03504": "Theoretical m/z 110.034885, Mass diff 0 (1.41 ppm), SMILES O=CCN1N=CN=C1, Annotation [C4H5N3O-H]+, Rule of HR True", "110.99978": "Theoretical m/z 110.999607, Mass diff 0 (1.56 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl-H]+, Rule of HR True", "111.04436": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "113.0154": "Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "119.04944": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "119.06059": "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2", "120.05734": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "121.03985": "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O", "125.01533": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "126.99488": "Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True", "127.03099": "Theoretical m/z 127.031453, Mass diff 0 (0 ppm), Formula C7H8Cl", "129.01041": "Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True", "133.10155": "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "139.00583": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "141.0105": "Theoretical m/z 141.010166, Mass diff 0 (2.37 ppm), SMILES ClC1=CC=C(OC)C=C1, Annotation [C7H7ClO-H]+, Rule of HR True", "146.07265": "Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O", "147.08089": "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O", "155.02592": "Theoretical m/z 155.026368, Mass diff 0 (0 ppm), Formula C8H8ClO", "159.02092": "Theoretical m/z 159.021282, Mass diff 0 (0 ppm), Formula C7H8ClO2", "161.09631": "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O", "175.07544": "Theoretical m/z 175.075905, Mass diff 0 (0 ppm), Formula C11H11O2", "190.09877": "Theoretical m/z 190.098837, Mass diff 0 (0.35 ppm), SMILES O=C(COC=1C=CC=CC1)C(C)(C)C, Annotation [C12H16O2-2H]+, Rule of HR False", "197.073": "Theoretical m/z 197.073318, Mass diff 0 (0 ppm), Formula C11H14ClO"}, "num_peaks": "34", "compound_name": "Triadimefon", "retention_time": 6.495691, "precursor_mz": 294.101, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 220380.0], [93.03366, 110759.0], [94.04145, 226678.0], [95.04928, 293143.0], [98.99973, 2161492.0], [103.03109, 47635.0], [105.04505, 158971.0], [107.04936, 77343.0], [109.0651, 56624.0], [110.03504, 91263.0], [110.99978, 78358.0], [111.04436, 239293.0], [113.0154, 1133437.0], [119.04944, 129126.0], [119.06059, 60561.0], [120.05734, 170448.0], [121.03985, 123630.0], [125.01533, 88037.0], [126.99488, 4331208.0], [127.03099, 234800.0], [129.01041, 2984985.0], [133.10155, 53571.0], [137.01562, 52817.0], [139.00583, 1903109.0], [141.0105, 4051184.0], [146.07265, 75724.0], [147.08089, 154110.0], [155.02592, 1609516.0], [159.02092, 270169.0], [161.09631, 105167.0], [173.50877, 58953.0], [175.07544, 124355.0], [190.09877, 46793.0], [197.073, 124633.0]]}, {"scannumber": "8085", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H19N2O4F3", "inchikey": "ONCZDRURRATYFI-UHFFFAOYSA-N", "smiles": "CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03905": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05465": "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "105.07049": "Theoretical m/z 105.070425, Mass diff -0.001 (0 ppm), Formula C8H9", "116.05004": "Theoretical m/z 116.049478, Mass diff 0.001 (4.84 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-3H]+, Rule of HR True", "117.05774": "Theoretical m/z 117.057303, Mass diff 0 (3.73 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-2H]+, Rule of HR False", "118.06553": "Theoretical m/z 118.065128, Mass diff 0 (3.41 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-H]+, Rule of HR True", "119.04944": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "130.06567": "Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N", "131.07352": "Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N", "132.04504": "Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True", "132.08128": "Theoretical m/z 132.081324, Mass diff -0.001 (0 ppm), Formula C9H10N", "134.06033": "Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True", "145.02644": "Theoretical m/z 145.025959, Mass diff 0 (3.32 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True", "146.06033": "Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-3H]+, Rule of HR True", "147.06844": "Theoretical m/z 147.067862, Mass diff 0.001 (3.93 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-2H]+, Rule of HR False", "163.03706": "Theoretical m/z 163.037074, Mass diff -0.001 (0 ppm), Formula C7H6F3O", "173.03255": "Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2", "186.05302": "Theoretical m/z 186.052509, Mass diff 0.001 (2.75 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)C, Annotation [C9H8F3N-H]+, Rule of HR True", "206.08214": "Theoretical m/z 206.081165, Mass diff 0.001 (4.73 ppm), SMILES O=C(OC)C(=NOC)C=1C=CC=CC1C, Annotation [C11H13NO3-H]+, Rule of HR True"}, "num_peaks": "20", "compound_name": "Trifloxystrobin", "retention_time": 7.117416, "precursor_mz": 409.1378, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03905, 311273.0], [91.05465, 552137.0], [105.07049, 281496.0], [116.05004, 3644672.0], [117.05774, 1059431.0], [118.06553, 996646.0], [119.04944, 261371.0], [130.06567, 752094.0], [131.07352, 3968814.0], [132.04504, 549533.0], [132.08128, 1313192.0], [134.06033, 476020.0], [145.02644, 9201794.0], [146.06033, 1786913.0], [147.06844, 435652.0], [161.0475, 625467.0], [163.03706, 449951.0], [173.03255, 3885334.0], [186.05302, 16153518.0], [206.08214, 362046.0]]}, {"scannumber": "7511", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H16Cl3NO2", "inchikey": "SOUGWDPPRBKJEX-AWEZNQCLSA-N", "smiles": "CCC(C(=O)CCl)(N=C(c1cc(Cl)c(c(c1)Cl)C)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"122.99966": "Theoretical m/z 122.999605, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True", "158.97681": "Theoretical m/z 158.976276, Mass diff 0.001 (3.36 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2-H]+, Rule of HR True", "160.99211": "Theoretical m/z 160.991926, Mass diff 0 (1.14 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2+H]+, Rule of HR True", "176.98717": "Theoretical m/z 176.986845, Mass diff 0 (1.84 ppm), SMILES ClC=1C=C(Cl)C=C(C1)CO, Annotation [C7H6Cl2O+H]+, Rule of HR True", "186.97179": "Theoretical m/z 186.971745, Mass diff -0.001 (0 ppm), Formula C8H5Cl2O", "203.99802": "Theoretical m/z 203.99774, Mass diff 0 (1.37 ppm), SMILES ClC=1C=C(C=C(Cl)C1C)C(=N)O, Annotation [C8H7Cl2NO+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Zoxamide", "retention_time": 7.042906, "precursor_mz": 336.0327, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[122.99966, 189624.0], [158.97681, 2350836.0], [160.99211, 84080.0], [176.98717, 132424.0], [186.97179, 7551578.0], [186.98138, 1310863.0], [203.99802, 105210.0]]}, {"scannumber": "10658", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H8NOCl2F", "inchikey": "WRPIRSINYZBGPK-UHFFFAOYSA-N", "smiles": "Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"113.04024": "Theoretical m/z 113.039717, Mass diff 0.001 (4.63 ppm), SMILES FC1=CC=C(O)C=C1, Annotation [C6H5FO+H]+, Rule of HR True", "123.00003": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "133.05254": "Theoretical m/z 133.052764, Mass diff 0 (0 ppm), Formula C8H7NO", "150.01109": "Theoretical m/z 150.011052, Mass diff -0.001 (0 ppm), Formula C8H5ClN", "162.01112": "Theoretical m/z 162.010502, Mass diff 0.001 (3.82 ppm), SMILES ClC1=CC=C2C=CC=NC2=C1, Annotation [C9H6ClN-H]+, Rule of HR True", "168.02145": "Theoretical m/z 168.021617, Mass diff 0 (0 ppm), Formula C8H7ClNO", "183.97221": "Theoretical m/z 183.972079, Mass diff -0.001 (0 ppm), Formula C8H4Cl2N", "184.97952": "Theoretical m/z 184.979417, Mass diff -0.001 (0 ppm), Formula C11H2ClO", "196.98022": "Theoretical m/z 196.979356, Mass diff 0.001 (4.39 ppm), SMILES ClC1=CC(Cl)=C2C=CC=NC2=C1, Annotation [C9H5Cl2N]+, Rule of HR False", "210.0717": "Theoretical m/z 210.071903, Mass diff 0 (0 ppm), Formula C14H9FN", "213.98238": "Theoretical m/z 213.982099, Mass diff 0 (1.31 ppm), SMILES ClC=1C=C(Cl)C2=C(O)C=CN=C2C1, Annotation [C9H5Cl2NO+H]+, Rule of HR True", "217.02182": "Theoretical m/z 217.022031, Mass diff 0 (0 ppm), Formula C13H7ClF", "219.02536": "Theoretical m/z 219.024618, Mass diff -0.001 (0 ppm), Formula C15H4FO", "238.06659": "Theoretical m/z 238.066272, Mass diff 0 (1.33 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=CC=CC32)C=C1, Annotation [C15H10FNO-H]+, Rule of HR True", "244.03317": "Theoretical m/z 244.03293, Mass diff -0.001 (0 ppm), Formula C14H8ClFN", "254.03786": "Theoretical m/z 254.036716, Mass diff 0.001 (4.5 ppm), SMILES ClC=1C=CC=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H10ClNO-H]+, Rule of HR True", "272.02798": "Theoretical m/z 272.027301, Mass diff 0.001 (2.49 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=CC32)C=C1, Annotation [C15H9ClFNO-H]+, Rule of HR True", "280.00934": "Theoretical m/z 280.009608, Mass diff 0 (0 ppm), Formula C14H9Cl2FN", "287.99789": "Theoretical m/z 287.99776, Mass diff 0 (0.45 ppm), SMILES ClC=1C=C(Cl)C=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H9Cl2NO-H]+, Rule of HR True", "308.00415": "Theoretical m/z 308.003981, Mass diff 0 (0.55 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=C(Cl)C32)C=C1, Annotation [C15H8Cl2FNO+H]+, Rule of HR True"}, "num_peaks": "28", "compound_name": "Quinoxyfen", "retention_time": 7.693292, "precursor_mz": 308.0046, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[113.04024, 951160.0], [123.00003, 519051.0], [123.03591, 2234640.0], [133.05254, 505534.0], [150.01109, 1173838.0], [162.01112, 4388227.0], [168.02145, 1536952.0], [178.01723, 957090.0], [183.97221, 586345.0], [184.97952, 1042789.0], [196.98022, 34758736.0], [209.06372, 991608.0], [210.0717, 743797.0], [212.97452, 543051.0], [213.98238, 16892596.0], [217.02182, 350576.0], [219.02536, 368183.0], [225.03487, 908834.0], [237.05934, 2476225.0], [238.06659, 390133.0], [244.03317, 3467599.0], [245.04095, 5069296.0], [253.02917, 653474.0], [254.03786, 417640.0], [272.02798, 14312807.0], [280.00934, 1380984.0], [287.99789, 1053238.0], [308.00415, 16622164.0]]}, {"scannumber": "10564", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H22O6", "inchikey": "JUVIOZPCNVVQFO-NDXORKPFSA-N", "smiles": "COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "94.04169": "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False", "95.04953": "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "96.05724": "Theoretical m/z 96.057515, Mass diff 0 (0 ppm), Formula C6H8O", "103.05439": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.0702": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04936": "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True", "108.05726": "Theoretical m/z 108.056969, Mass diff 0 (2.69 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O]+, Rule of HR False", "109.0651": "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O+H]+, Rule of HR True", "115.05464": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "118.04178": "Theoretical m/z 118.041319, Mass diff 0 (3.9 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-2H]+, Rule of HR False", "119.04944": "Theoretical m/z 119.049144, Mass diff 0 (2.48 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.06523": "Theoretical m/z 121.064794, Mass diff 0 (3.6 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O+H]+, Rule of HR True", "122.03665": "Theoretical m/z 122.036231, Mass diff 0 (3.44 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-2H]+, Rule of HR False", "123.04434": "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-H]+, Rule of HR True", "124.05232": "Theoretical m/z 124.051881, Mass diff 0 (3.54 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2]+, Rule of HR False", "125.05998": "Theoretical m/z 125.059706, Mass diff 0 (2.19 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2+H]+, Rule of HR True", "128.06239": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.04935": "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O", "132.05725": "Theoretical m/z 132.057515, Mass diff 0 (0 ppm), Formula C9H8O", "133.02864": "Theoretical m/z 133.028411, Mass diff 0 (1.72 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-5H]+, Rule of HR True", "133.06488": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "135.04427": "Theoretical m/z 135.044061, Mass diff 0 (1.55 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-3H]+, Rule of HR True", "135.08092": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "136.05228": "Theoretical m/z 136.051886, Mass diff 0 (2.9 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-2H]+, Rule of HR False", "137.05997": "Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-H]+, Rule of HR True", "139.07579": "Theoretical m/z 139.075361, Mass diff 0 (3.08 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2+H]+, Rule of HR True", "141.07028": "Theoretical m/z 141.069869, Mass diff 0 (2.91 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-5H]+, Rule of HR True", "143.08594": "Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-3H]+, Rule of HR True", "145.0649": "Theoretical m/z 145.064792, Mass diff 0 (0.74 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O-H]+, Rule of HR True", "147.04451": "Theoretical m/z 147.044056, Mass diff 0 (3.09 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2-H]+, Rule of HR True", "147.08089": "Theoretical m/z 147.080442, Mass diff 0 (3.04 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O+H]+, Rule of HR True", "148.0522": "Theoretical m/z 148.051881, Mass diff 0 (2.16 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2]+, Rule of HR False", "149.02341": "Theoretical m/z 149.023315, Mass diff 0 (0.64 ppm), SMILES OC1=CC=C(OC)C=C1OC, Annotation [C8H10O3-5H]+, Rule of HR True", "149.06003": "Theoretical m/z 149.059706, Mass diff 0 (2.18 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2+H]+, Rule of HR True", "150.06783": "Theoretical m/z 150.06808, Mass diff 0 (0 ppm), Formula C9H10O2", "151.03905": "Theoretical m/z 151.038965, Mass diff 0 (0.57 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-3H]+, Rule of HR True", "151.07541": "Theoretical m/z 151.075905, Mass diff 0 (0 ppm), Formula C9H11O2", "152.04688": "Theoretical m/z 152.04679, Mass diff 0 (0.59 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-2H]+, Rule of HR False", "153.05467": "Theoretical m/z 153.054615, Mass diff 0 (0.36 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-H]+, Rule of HR True", "155.0705": "Theoretical m/z 155.070265, Mass diff 0 (1.52 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3+H]+, Rule of HR True", "155.08604": "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11", "157.06509": "Theoretical m/z 157.064798, Mass diff 0 (1.86 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O-3H]+, Rule of HR True", "157.10156": "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13", "159.0446": "Theoretical m/z 159.044061, Mass diff 0.001 (3.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-3H]+, Rule of HR True", "160.05222": "Theoretical m/z 160.051886, Mass diff 0 (2.09 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-2H]+, Rule of HR False", "161.02338": "Theoretical m/z 161.023324, Mass diff 0 (0.35 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-3H]+, Rule of HR True", "161.0601": "Theoretical m/z 161.059711, Mass diff 0 (2.41 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-H]+, Rule of HR True", "161.09631": "Theoretical m/z 161.096098, Mass diff 0 (1.32 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O+H]+, Rule of HR True", "162.0676": "Theoretical m/z 162.067536, Mass diff 0 (0.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2]+, Rule of HR False", "163.03929": "Theoretical m/z 163.038974, Mass diff 0 (1.94 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-H]+, Rule of HR True", "163.07561": "Theoretical m/z 163.075361, Mass diff 0 (1.53 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2+H]+, Rule of HR True", "164.04738": "Theoretical m/z 164.046795, Mass diff 0.001 (3.57 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-4H]+, Rule of HR False", "165.05518": "Theoretical m/z 165.05462, Mass diff 0.001 (3.39 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-3H]+, Rule of HR True", "165.09103": "Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES O(C1=CC=C2C(OCCC2)=C1)C, Annotation [C10H12O2+H]+, Rule of HR True", "167.03391": "Theoretical m/z 167.034434, Mass diff 0 (0 ppm), Formula C8H7O4", "167.07042": "Theoretical m/z 167.07027, Mass diff 0 (0.9 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-H]+, Rule of HR True", "169.06497": "Theoretical m/z 169.064788, Mass diff 0 (1.08 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-5H]+, Rule of HR True", "171.0444": "Theoretical m/z 171.044061, Mass diff 0 (1.98 ppm), SMILES O=CC1=CC=C2OC(C=C)CC2=C1, Annotation [C11H10O2-3H]+, Rule of HR True", "171.08104": "Theoretical m/z 171.080438, Mass diff 0.001 (3.52 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-3H]+, Rule of HR True", "173.06004": "Theoretical m/z 173.059701, Mass diff 0 (1.96 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-3H]+, Rule of HR True", "174.06767": "Theoretical m/z 174.067526, Mass diff 0 (0.83 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-2H]+, Rule of HR False", "175.03938": "Theoretical m/z 175.038975, Mass diff 0 (2.31 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-7H]+, Rule of HR True", "175.07544": "Theoretical m/z 175.075351, Mass diff 0 (0.51 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-H]+, Rule of HR True", "176.04684": "Theoretical m/z 176.046801, Mass diff 0 (0.22 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-6H]+, Rule of HR False", "177.05479": "Theoretical m/z 177.054626, Mass diff 0 (0.93 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-5H]+, Rule of HR True", "178.0625": "Theoretical m/z 178.062451, Mass diff 0 (0.28 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-4H]+, Rule of HR False", "179.07047": "Theoretical m/z 179.070276, Mass diff 0 (1.09 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-3H]+, Rule of HR True", "181.04948": "Theoretical m/z 181.050084, Mass diff 0 (0 ppm), Formula C9H9O4", "183.08076": "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O", "185.05991": "Theoretical m/z 185.059701, Mass diff 0 (1.13 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2-3H]+, Rule of HR True", "185.09641": "Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O", "187.03905": "Theoretical m/z 187.038965, Mass diff 0 (0.46 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-3H]+, Rule of HR True", "189.05499": "Theoretical m/z 189.054615, Mass diff 0 (1.99 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-H]+, Rule of HR True", "189.09126": "Theoretical m/z 189.091001, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2+H]+, Rule of HR True", "191.07039": "Theoretical m/z 191.070276, Mass diff 0 (0.6 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-3H]+, Rule of HR True", "193.04977": "Theoretical m/z 193.049539, Mass diff 0 (1.2 ppm), SMILES OC=1C=C2C(OCC(O)C2)=CC1OC, Annotation [C10H12O4-3H]+, Rule of HR True", "193.0865": "Theoretical m/z 193.085926, Mass diff 0.001 (2.97 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-H]+, Rule of HR True", "195.08057": "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O", "197.05963": "Theoretical m/z 197.059712, Mass diff 0 (0.42 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-7H]+, Rule of HR True", "198.06796": "Theoretical m/z 198.067537, Mass diff 0 (2.13 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-6H]+, Rule of HR False", "199.07576": "Theoretical m/z 199.075362, Mass diff 0 (2 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-5H]+, Rule of HR True", "201.09085": "Theoretical m/z 201.091012, Mass diff 0 (0.81 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-3H]+, Rule of HR True", "203.07065": "Theoretical m/z 203.07027, Mass diff 0 (1.87 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1O, Annotation [C12H12O3-H]+, Rule of HR True", "205.0499": "Theoretical m/z 205.049529, Mass diff 0 (1.81 ppm), SMILES O=CC(C=1C=C(OC)C(OC)=CC1O)C, Annotation [C11H14O4-5H]+, Rule of HR True", "211.07547": "Theoretical m/z 211.075352, Mass diff 0 (0.56 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-7H]+, Rule of HR True", "213.05545": "Theoretical m/z 213.05462, Mass diff 0.001 (3.9 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OCC1, Annotation [C13H12O3-3H]+, Rule of HR True", "213.09134": "Theoretical m/z 213.091003, Mass diff 0 (1.58 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-5H]+, Rule of HR True", "219.06538": "Theoretical m/z 219.065179, Mass diff 0 (0.92 ppm), SMILES O=CC1C2=CC(OC)=C(OC)C=C2OCC1, Annotation [C12H14O4-3H]+, Rule of HR True", "223.07542": "Theoretical m/z 223.075352, Mass diff 0 (0.3 ppm), SMILES O=C(C1=CC=C2OC(C(=C)C)CC2=C1)CCC, Annotation [C15H18O2-7H]+, Rule of HR True", "226.06303": "Theoretical m/z 226.062451, Mass diff 0.001 (2.56 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-4H]+, Rule of HR False", "229.08595": "Theoretical m/z 229.085926, Mass diff 0 (0.11 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-H]+, Rule of HR True", "241.08595": "Theoretical m/z 241.085916, Mass diff 0 (0.14 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1, Annotation [C15H16O3-3H]+, Rule of HR True", "309.07611": "Theoretical m/z 309.075738, Mass diff 0 (1.2 ppm), SMILES O=C1C=2C=CC=CC2OC3COC4=CC(OC)=C(OC)C=C4C13, Annotation [C18H16O5-3H]+, Rule of HR True", "319.09708": "Theoretical m/z 319.097034, Mass diff -0.001 (0 ppm), Formula C20H15O4", "321.11215": "Theoretical m/z 321.112684, Mass diff 0 (0 ppm), Formula C20H17O4", "331.09756": "Theoretical m/z 331.09649, Mass diff 0.001 (3.23 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-3H]+, Rule of HR True", "333.11328": "Theoretical m/z 333.11214, Mass diff 0.001 (3.42 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-H]+, Rule of HR True", "335.12769": "Theoretical m/z 335.12779, Mass diff 0 (0.3 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4+H]+, Rule of HR True", "337.1073": "Theoretical m/z 337.107049, Mass diff 0 (0.74 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C20H20O5-3H]+, Rule of HR True", "347.091": "Theoretical m/z 347.091394, Mass diff 0 (1.13 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-3H]+, Rule of HR True", "349.10764": "Theoretical m/z 349.107044, Mass diff 0.001 (1.71 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-H]+, Rule of HR True", "377.13797": "Theoretical m/z 377.13836, Mass diff 0 (1.03 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C23H24O5-3H]+, Rule of HR True"}, "num_peaks": "118", "compound_name": "Rotenone", "retention_time": 7.674882, "precursor_mz": 395.1498, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 20240.0], [94.04169, 8976.0], [95.04953, 15733.0], [96.05724, 5644.0], [103.05439, 9409.0], [105.04505, 12948.0], [105.0702, 18947.0], [107.04936, 14407.0], [108.05726, 28276.0], [109.0651, 27746.0], [115.05464, 7748.0], [118.04178, 6690.0], [119.04944, 11358.0], [119.0857, 16350.0], [121.06523, 31422.0], [122.03665, 11422.0], [123.04434, 5563.0], [124.05232, 66924.0], [125.05998, 10770.0], [128.06239, 12472.0], [129.07021, 21798.0], [131.04935, 9618.0], [132.05725, 6374.0], [133.02864, 9569.0], [133.06488, 59218.0], [135.04427, 48791.0], [135.08092, 12734.0], [136.05228, 31669.0], [137.05997, 22461.0], [139.07579, 190263.0], [141.07028, 6275.0], [142.07797, 14608.0], [143.08594, 13615.0], [144.05733, 5067.0], [145.0649, 8486.0], [147.04451, 61525.0], [147.08089, 94625.0], [148.0522, 39063.0], [149.02341, 19610.0], [149.06003, 21143.0], [150.06783, 16274.0], [151.03905, 10391.0], [151.07541, 203001.0], [152.04688, 7942.0], [152.06248, 13044.0], [153.05467, 9160.0], [155.0705, 50109.0], [155.08604, 5247.0], [157.06509, 11481.0], [157.10156, 7250.0], [159.0446, 58047.0], [160.05222, 12860.0], [161.02338, 80194.0], [161.0601, 108267.0], [161.09631, 10911.0], [162.0676, 99660.0], [163.03929, 24087.0], [163.07561, 12092.0], [164.04738, 8000.0], [165.05518, 11042.0], [165.06599, 31937.0], [165.09103, 67666.0], [167.03391, 16070.0], [167.07042, 68033.0], [167.08607, 14650.0], [169.06497, 20549.0], [170.07298, 47466.0], [171.0444, 8000.0], [171.08104, 35499.0], [173.06004, 17137.0], [174.06767, 6932.0], [175.03938, 17059.0], [175.07544, 21766.0], [176.04684, 21189.0], [177.05479, 232262.0], [178.05867, 5911.0], [178.0625, 25475.0], [179.07047, 162479.0], [181.04948, 12121.0], [183.08076, 4979.0], [185.05991, 48654.0], [185.09641, 26209.0], [187.03905, 10827.0], [188.04747, 5292.0], [189.05499, 13091.0], [189.09126, 53174.0], [191.07039, 460509.0], [192.07661, 134602.0], [192.07805, 420800.0], [193.04977, 5384.0], [193.0865, 52606.0], [195.08057, 343831.0], [197.05963, 10859.0], [198.06796, 244073.0], [199.07576, 11375.0], [201.09085, 5454.0], [203.07065, 271508.0], [205.0499, 11121.0], [211.07547, 11767.0], [213.05545, 8031.0], [213.09134, 496635.0], [219.06538, 18652.0], [220.07301, 15899.0], [223.07542, 20667.0], [226.06303, 9493.0], [229.08595, 8069.0], [241.08595, 34858.0], [309.07611, 9652.0], [319.09708, 7916.0], [321.11215, 19786.0], [331.09756, 10399.0], [333.11328, 6140.0], [334.08463, 6723.0], [335.12769, 6532.0], [337.1073, 11225.0], [347.091, 7782.0], [349.10764, 9303.0], [377.13797, 5836.0]]}, {"scannumber": "2214", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "ZJMZZNVGNSWOOM-ZETCQYMHSA-N", "smiles": "CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True", "97.03974": "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "114.06643": "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True"}, "num_peaks": "16", "compound_name": "Secbumeton_1", "retention_time": 3.185351, "precursor_mz": 226.1667, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 254026.0], [85.07622, 1248785.0], [86.03511, 7693232.0], [96.05572, 2045746.0], [97.03974, 2776563.0], [99.06665, 1175450.0], [100.05066, 9824308.0], [110.04619, 496522.0], [110.0716, 223643.0], [114.06643, 4195590.0], [128.08185, 3094754.0], [138.07761, 783556.0], [142.07253, 19868644.0], [168.0881, 278497.0], [170.10394, 12296676.0], [184.11964, 1858746.0]]}, {"scannumber": "2376", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "ZJMZZNVGNSWOOM-ZETCQYMHSA-N", "smiles": "CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True", "97.03974": "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "113.0825": "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=C(N)NC=NCC, Annotation [C4H10N4-H]+, Rule of HR True", "114.06643": "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True", "125.0461": "Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(OC)NCN1, Annotation [C4H8N4O-3H]+, Rule of HR True", "127.09787": "Theoretical m/z 127.097822, Mass diff 0 (0.38 ppm), SMILES N1=CNCNC1=NCC, Annotation [C5H10N4+H]+, Rule of HR True", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True", "153.07755": "Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True", "226.16615": "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NCC)NC(=NC(C)CC)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Secbumeton_2", "retention_time": 3.288845, "precursor_mz": 226.1663, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 203704.0], [85.07622, 1795800.0], [86.03511, 4360152.0], [96.05572, 3992152.0], [97.03974, 3296917.0], [99.06665, 489124.0], [100.05066, 11922340.0], [110.04619, 311190.0], [110.0716, 143123.0], [113.0825, 152844.0], [114.06643, 5615716.0], [125.0461, 170765.0], [127.09787, 169642.0], [128.08185, 4145137.0], [129.0112, 167032.0], [138.07761, 953215.0], [142.07253, 8482599.0], [153.07755, 208846.0], [168.0881, 343548.0], [170.10394, 12923365.0], [184.11964, 137608.0], [226.16615, 243943.0]]}, {"scannumber": "3100", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H35NO2", "inchikey": "PUYXTUJWRLOUCW-PQUAAJSLSA-N", "smiles": "CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"100.11219": "Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True", "102.09142": "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True", "126.12786": "Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True", "144.13857": "Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Spiroxamine_1", "retention_time": 4.508498, "precursor_mz": 298.2746, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[100.11219, 3396827.0], [102.09142, 137060.0], [126.12786, 85740.0], [144.13857, 3215019.0]]}, {"scannumber": "6504", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H6N2OS2", "inchikey": "UELITFHSCLAHKR-UHFFFAOYSA-N", "smiles": "CSC(=O)c1cccc2c1snn2", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"90.96726": "Theoretical m/z 90.967617, Mass diff 0 (0 ppm), Formula C2H3S2", "91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "95.04928": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "104.02592": "Theoretical m/z 104.025664, Mass diff 0 (2.46 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O-2H]+, Rule of HR False", "105.04505": "Theoretical m/z 105.044727, Mass diff 0 (3.08 ppm), SMILES N=NC=1C=CC=CC1, Annotation [C6H6N2-H]+, Rule of HR True", "106.99528": "Theoretical m/z 106.994996, Mass diff 0 (2.65 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-3H]+, Rule of HR True", "109.0107": "Theoretical m/z 109.010646, Mass diff 0 (0.49 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True", "111.02646": "Theoretical m/z 111.026297, Mass diff 0 (1.47 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S+H]+, Rule of HR True", "121.01091": "Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S", "134.99037": "Theoretical m/z 134.989908, Mass diff 0 (3.43 ppm), SMILES O=C(S)C=1C=CC=CC1, Annotation [C7H6OS-3H]+, Rule of HR True", "152.98305": "Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2", "210.99977": "Theoretical m/z 210.999433, Mass diff 0 (1.6 ppm), SMILES O=C(SC)C1=CC=CC=2N=NSC21, Annotation [C8H6N2OS2+H]+, Rule of HR True"}, "num_peaks": "19", "compound_name": "Acibenzolar-S-methyl", "retention_time": 7.209623, "precursor_mz": 210.9997, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.96726, 85952.0], [91.05441, 657143.0], [95.04928, 118440.0], [96.00319, 401311.0], [104.02592, 176500.0], [105.04505, 89136.0], [106.99528, 418903.0], [108.00302, 780675.0], [109.0107, 470651.0], [111.02646, 108320.0], [121.01091, 958564.0], [122.01855, 285730.0], [134.99037, 663158.0], [135.99904, 120240.0], [136.00926, 5947453.0], [139.97499, 2000969.0], [152.98305, 216362.0], [167.97003, 464522.0], [210.99977, 327401.0]]}, {"scannumber": "3267", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H24N4O3S", "inchikey": "DSKJPMWIHSOYEA-UHFFFAOYSA-N", "smiles": "CCCCc1c(C)[nH]c(=NCC)nc1OS(=O)(=O)N(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"86.07153": "Theoretical m/z 86.07127, Mass diff 0 (3.02 ppm), SMILES N(=C(N)N)CC, Annotation [C3H9N3-H]+, Rule of HR True", "93.07003": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.06072": "Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2", "95.08585": "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True", "96.04461": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "96.08099": "Theoretical m/z 96.080774, Mass diff 0 (2.25 ppm), SMILES NC=CCCCC, Annotation [C6H13N-3H]+, Rule of HR True", "97.03999": "Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True", "98.06032": "Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO", "107.07314": "Theoretical m/z 107.073499, Mass diff 0 (0 ppm), Formula C7H9N", "108.01175": "Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True", "109.0761": "Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True", "110.06014": "Theoretical m/z 110.060042, Mass diff 0 (0.89 ppm), SMILES N=C(O)CCCCC, Annotation [C6H13NO-5H]+, Rule of HR True", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "110.09671": "Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True", "120.081": "Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True", "122.07138": "Theoretical m/z 122.071273, Mass diff 0 (0.88 ppm), SMILES N(=C)C(=NCC)NCC, Annotation [C6H13N3-5H]+, Rule of HR True", "122.09673": "Theoretical m/z 122.096422, Mass diff 0 (2.53 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True", "123.05569": "Theoretical m/z 123.055838, Mass diff 0 (0 ppm), Formula C6H7N2O", "123.09197": "Theoretical m/z 123.091676, Mass diff 0 (2.39 ppm), SMILES N(=CNC(=CC)C)CC, Annotation [C7H14N2-3H]+, Rule of HR True", "136.0872": "Theoretical m/z 136.086918, Mass diff 0 (2.08 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3-H]+, Rule of HR True", "138.06628": "Theoretical m/z 138.066192, Mass diff 0 (0.64 ppm), SMILES OC=NC(=NCC)NCC, Annotation [C6H13N3O-5H]+, Rule of HR True", "138.09154": "Theoretical m/z 138.091333, Mass diff 0 (1.5 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-3H]+, Rule of HR True", "138.10286": "Theoretical m/z 138.102568, Mass diff 0 (2.12 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3+H]+, Rule of HR True", "139.12334": "Theoretical m/z 139.122974, Mass diff 0 (2.63 ppm), SMILES N=CNC(=CCCCC)C, Annotation [C8H16N2-H]+, Rule of HR True", "140.10709": "Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True", "148.08701": "Theoretical m/z 148.086923, Mass diff 0 (0.59 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-3H]+, Rule of HR True", "150.10286": "Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True", "151.12326": "Theoretical m/z 151.122974, Mass diff 0 (1.89 ppm), SMILES N1=CC(=C(NC1)C)CCCC, Annotation [C9H16N2-H]+, Rule of HR True", "152.08211": "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True", "164.08234": "Theoretical m/z 164.081842, Mass diff 0 (3.04 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-3H]+, Rule of HR True", "165.10242": "Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES OC1=NCNC(=C1CCCC)C, Annotation [C9H16N2O-3H]+, Rule of HR True", "166.09755": "Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-H]+, Rule of HR True", "179.12965": "Theoretical m/z 179.129671, Mass diff -0.001 (0 ppm), Formula C9H15N4", "180.11362": "Theoretical m/z 180.113132, Mass diff 0 (2.71 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O-H]+, Rule of HR True", "180.14995": "Theoretical m/z 180.149519, Mass diff 0 (2.39 ppm), SMILES N1=CC(=CNC1=NCC)CCCC, Annotation [C10H17N3+H]+, Rule of HR True", "182.12912": "Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True", "191.11787": "Theoretical m/z 191.117889, Mass diff 0 (0.1 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-5H]+, Rule of HR True", "192.14951": "Theoretical m/z 192.149524, Mass diff 0 (0.07 ppm), SMILES N1=CC(=C(NC1=NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True", "193.13402": "Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True", "194.12903": "Theoretical m/z 194.128788, Mass diff 0 (1.25 ppm), SMILES OC1=NC(=NCC)NC=C1CCCC, Annotation [C10H17N3O-H]+, Rule of HR True", "208.14435": "Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O-H]+, Rule of HR True", "209.17653": "Theoretical m/z 209.176622, Mass diff 0 (0 ppm), Formula C11H21N4", "210.15997": "Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True", "224.17574": "Theoretical m/z 224.176287, Mass diff 0 (0 ppm), Formula C12H22N3O", "237.20732": "Theoretical m/z 237.207922, Mass diff 0 (0 ppm), Formula C13H25N4", "272.10626": "Theoretical m/z 272.106342, Mass diff 0 (0.3 ppm), SMILES O=S(=O)OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O3S-H]+, Rule of HR True"}, "num_peaks": "55", "compound_name": "Bupirimate", "retention_time": 6.076324, "precursor_mz": 317.1649, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[86.07153, 235598.0], [93.07003, 108137.0], [95.06072, 255743.0], [95.08585, 244503.0], [96.04461, 1438629.0], [96.08099, 127976.0], [97.03999, 368735.0], [98.06032, 1406789.0], [107.07314, 137145.0], [108.01175, 7604676.0], [109.0761, 227922.0], [110.06014, 169356.0], [110.0716, 162792.0], [110.09671, 354193.0], [120.081, 147452.0], [122.07138, 411681.0], [122.09673, 123475.0], [123.05569, 195728.0], [123.09197, 115035.0], [124.06344, 181991.0], [136.0872, 149699.0], [137.05867, 120788.0], [137.09485, 160672.0], [138.06628, 1098460.0], [138.09154, 233604.0], [138.10286, 398553.0], [139.07446, 1057776.0], [139.12334, 148466.0], [140.10709, 5071826.0], [148.08701, 244501.0], [150.10286, 2737236.0], [151.07442, 131788.0], [151.11079, 210989.0], [151.12326, 149447.0], [152.08211, 600122.0], [164.08234, 442472.0], [165.08989, 1444691.0], [165.10242, 2298446.0], [166.09755, 10809536.0], [167.10577, 1006139.0], [179.12965, 335810.0], [180.11362, 538952.0], [180.14995, 435438.0], [182.12912, 1149384.0], [191.11787, 124435.0], [192.14951, 246681.0], [193.13402, 1395706.0], [194.12903, 1925937.0], [208.14435, 1874942.0], [209.17653, 127377.0], [210.15997, 6891096.0], [224.17574, 413548.0], [237.20732, 1204267.0], [262.08615, 349666.0], [272.10626, 143082.0]]}, {"scannumber": "5627", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H23N3OS", "inchikey": "PRLVTUNWOQKEAI-UHFFFAOYSA-N", "smiles": "CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"86.06017": "Theoretical m/z 86.060039, Mass diff 0 (1.52 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-H]+, Rule of HR True", "95.04928": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "102.03746": "Theoretical m/z 102.037197, Mass diff 0 (2.58 ppm), SMILES SC=NC(C)C, Annotation [C4H9NS-H]+, Rule of HR True", "102.99629": "Theoretical m/z 102.996609, Mass diff 0 (0 ppm), Formula C2H3N2OS", "106.06516": "Theoretical m/z 106.065128, Mass diff 0 (0.3 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-H]+, Rule of HR True", "145.04333": "Theoretical m/z 145.043008, Mass diff 0 (2.22 ppm), SMILES O=C(NCS)NC(C)C, Annotation [C5H12N2OS-3H]+, Rule of HR True", "208.05412": "Theoretical m/z 208.053907, Mass diff 0 (1.02 ppm), SMILES O=C1NC(=N)SCN1C=2C=CC=CC2, Annotation [C9H9N3OS+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Buprofezin", "retention_time": 7.028851, "precursor_mz": 306.1638, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[86.06017, 3955916.0], [95.04928, 722739.0], [102.03746, 765607.0], [102.99629, 1020337.0], [106.06516, 49438552.0], [145.04333, 786651.0], [208.05412, 1036458.0]]}, {"scannumber": "2650", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H13NO2S", "inchikey": "GYSSRZJIHXQEHQ-UHFFFAOYSA-N", "smiles": "OC(=Nc1ccccc1)C1=C(C)OCCS1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"86.99005": "Theoretical m/z 86.989915, Mass diff 0 (1.55 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True", "89.00569": "Theoretical m/z 89.005565, Mass diff 0 (1.4 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-H]+, Rule of HR True", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "95.04928": "Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES O(C(=CC)C)CC, Annotation [C6H12O-5H]+, Rule of HR True", "99.02643": "Theoretical m/z 99.0263, Mass diff 0 (1.31 ppm), SMILES S(C=CC)CC, Annotation [C5H10S-3H]+, Rule of HR True", "104.04956": "Theoretical m/z 104.049472, Mass diff 0 (0.84 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True", "115.02152": "Theoretical m/z 115.021213, Mass diff 0 (2.67 ppm), SMILES O1C(=CSCC1)C, Annotation [C5H8OS-H]+, Rule of HR True", "120.04463": "Theoretical m/z 120.044391, Mass diff 0 (1.99 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "124.02155": "Theoretical m/z 124.021545, Mass diff 0 (0.04 ppm), SMILES N=CC(SCC)=CC, Annotation [C6H11NS-5H]+, Rule of HR True", "128.04956": "Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True", "132.04463": "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC(=NC=1C=CC=CC1)C, Annotation [C8H9NO-3H]+, Rule of HR True", "138.03711": "Theoretical m/z 138.037745, Mass diff 0 (0 ppm), Formula C7H8NS", "143.01614": "Theoretical m/z 143.016675, Mass diff 0 (0 ppm), Formula C6H7O2S", "146.06033": "Theoretical m/z 146.060047, Mass diff 0 (1.94 ppm), SMILES OC(=NC=1C=CC=CC1)C=C, Annotation [C9H9NO-H]+, Rule of HR True", "148.02174": "Theoretical m/z 148.021539, Mass diff 0 (1.36 ppm), SMILES SCC=NC=1C=CC=CC1, Annotation [C8H9NS-3H]+, Rule of HR True", "162.03714": "Theoretical m/z 162.037189, Mass diff 0 (0.3 ppm), SMILES SC(=C)C=NC=1C=CC=CC1, Annotation [C9H9NS-H]+, Rule of HR True", "166.03207": "Theoretical m/z 166.032108, Mass diff 0 (0.23 ppm), SMILES OC(=NC=1C=CC=CC1)CS, Annotation [C8H9NOS-H]+, Rule of HR True"}, "num_peaks": "21", "compound_name": "Carboxin", "retention_time": 5.514598, "precursor_mz": 236.0745, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[86.99005, 83162.0], [89.00569, 35962.0], [92.0498, 113299.0], [93.0575, 2928372.0], [94.06519, 52720.0], [95.04928, 67153.0], [99.02643, 59993.0], [104.04956, 151593.0], [105.04476, 45581.0], [115.02152, 31967.0], [120.04463, 57401.0], [124.02155, 960327.0], [128.04956, 63924.0], [132.04463, 580531.0], [138.03711, 35055.0], [143.01614, 2499380.0], [146.06033, 163428.0], [148.02174, 69210.0], [162.03714, 126130.0], [165.02444, 140508.0], [166.03207, 97516.0]]}, {"scannumber": "4128", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H26NO3ClS", "inchikey": "SILSDTWXNBZOGF-KUZBFYBWSA-N", "smiles": "CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.0422": "Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True", "91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.0575": "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N", "93.07003": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04928": "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True", "95.0856": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "96.04461": "Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True", "98.06032": "Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.07019": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.06516": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "107.04936": "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O", "107.08563": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "108.0446": "Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True", "108.08108": "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N", "109.0651": "Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True", "110.06014": "Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True", "110.09671": "Theoretical m/z 110.096974, Mass diff 0 (0 ppm), Formula C7H12N", "111.04435": "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True", "114.05498": "Theoretical m/z 114.054958, Mass diff 0 (0.19 ppm), SMILES O=CC=C(NO)CC, Annotation [C5H9NO2-H]+, Rule of HR True", "114.0916": "Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True", "115.0543": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.05739": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "117.06997": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.06519": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "119.04944": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "119.0857": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.04463": "Theoretical m/z 120.044939, Mass diff 0 (0 ppm), Formula C7H6NO", "120.081": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "121.06487": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "122.06016": "Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True", "122.09673": "Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N", "123.04433": "Theoretical m/z 123.044053, Mass diff 0 (2.25 ppm), SMILES O=CC(=CCC)C(=O)C, Annotation [C7H10O2-3H]+, Rule of HR True", "124.03934": "Theoretical m/z 124.039306, Mass diff 0 (0.28 ppm), SMILES O=CC=C(NOC)CC, Annotation [C6H11NO2-5H]+, Rule of HR True", "124.07605": "Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True", "127.02138": "Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True", "128.06201": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.0731": "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N", "131.08559": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "133.06488": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "133.10155": "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13", "134.06033": "Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO", "134.09659": "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N", "135.08049": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "136.03949": "Theoretical m/z 136.039306, Mass diff 0 (1.35 ppm), SMILES O=CC(C(=O)C)=C(N)CC, Annotation [C7H11NO2-5H]+, Rule of HR True", "136.07568": "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO", "136.11234": "Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N", "137.05997": "Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True", "138.05496": "Theoretical m/z 138.054961, Mass diff 0 (0.01 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True", "138.09154": "Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO", "144.08099": "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N", "145.0649": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "146.06033": "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO", "146.09634": "Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N", "147.04402": "Theoretical m/z 147.044547, Mass diff 0.001 (3.58 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False", "147.08089": "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O", "148.0759": "Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO", "149.06003": "Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True", "150.05499": "Theoretical m/z 150.054961, Mass diff 0 (0.19 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-5H]+, Rule of HR True", "150.09151": "Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO", "150.12804": "Theoretical m/z 150.128275, Mass diff 0 (0 ppm), Formula C10H16N", "152.07053": "Theoretical m/z 152.070611, Mass diff 0 (0.53 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True", "160.07613": "Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO", "160.11201": "Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N", "161.0601": "Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False", "161.09631": "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O", "162.0554": "Theoretical m/z 162.055503, Mass diff 0 (0 ppm), Formula C9H8NO2", "162.0914": "Theoretical m/z 162.091889, Mass diff 0 (0 ppm), Formula C10H12NO", "163.06274": "Theoretical m/z 163.062786, Mass diff 0 (0.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False", "164.07106": "Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True", "164.10716": "Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO", "166.08664": "Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True", "166.12283": "Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO", "167.09418": "Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False", "178.08673": "Theoretical m/z 178.086252, Mass diff 0 (2.69 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-3H]+, Rule of HR True", "178.12309": "Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO", "180.08443": "Theoretical m/z 180.084695, Mass diff 0 (0 ppm), Formula C10H14NS", "180.10194": "Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True", "190.1227": "Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO", "192.10233": "Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2", "206.11787": "Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True", "212.11047": "Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS", "240.10542": "Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True"}, "num_peaks": "93", "compound_name": "Clethodim_1", "retention_time": 6.687163, "precursor_mz": 360.1401, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.0422, 26517.0], [91.05441, 49957.0], [92.04956, 6055.0], [93.0575, 11783.0], [93.07003, 33788.0], [94.06519, 21009.0], [95.04928, 65958.0], [95.0856, 11343.0], [96.04461, 77264.0], [98.06032, 83926.0], [103.05439, 27407.0], [105.04505, 6981.0], [105.07019, 30263.0], [106.06516, 86354.0], [107.04936, 34964.0], [107.08563, 8621.0], [108.0446, 28107.0], [108.08108, 167346.0], [109.0651, 32723.0], [110.06014, 31720.0], [110.09671, 12453.0], [111.04435, 12775.0], [111.06791, 6651.0], [114.05498, 7671.0], [114.0916, 11353.0], [115.0543, 6778.0], [117.05739, 8001.0], [117.06997, 20495.0], [118.06519, 20951.0], [119.04944, 18911.0], [119.06059, 9053.0], [119.0857, 23128.0], [120.04463, 7579.0], [120.081, 8457.0], [121.06487, 56724.0], [122.06016, 65198.0], [122.09673, 13384.0], [123.04433, 7289.0], [124.03934, 5264.0], [124.07605, 20748.0], [127.02138, 23658.0], [128.06201, 5671.0], [129.07021, 5839.0], [131.0731, 6698.0], [131.08559, 5362.0], [132.08089, 18560.0], [133.06488, 10377.0], [133.10155, 8105.0], [134.06033, 147188.0], [134.09659, 13221.0], [135.08049, 8346.0], [136.03949, 70010.0], [136.07568, 371565.0], [136.11234, 9112.0], [137.05997, 23108.0], [138.05496, 9422.0], [138.09154, 20890.0], [144.08099, 5145.0], [145.0649, 6292.0], [146.06033, 26112.0], [146.09634, 7672.0], [147.04402, 77322.0], [147.08089, 12959.0], [148.0759, 20412.0], [149.04733, 5916.0], [149.06003, 102646.0], [150.05499, 6525.0], [150.09151, 15556.0], [150.12804, 6161.0], [152.07053, 18217.0], [158.04488, 6800.0], [160.07613, 16467.0], [160.11201, 5212.0], [161.0601, 8950.0], [161.09631, 9597.0], [162.0554, 6952.0], [162.0914, 19731.0], [163.06274, 15231.0], [164.07106, 350022.0], [164.10716, 16374.0], [166.08664, 512799.0], [166.12283, 13211.0], [167.09418, 26398.0], [173.50754, 5344.0], [178.08673, 16500.0], [178.12309, 12987.0], [180.08443, 5978.0], [180.10194, 6844.0], [190.1227, 6425.0], [192.10233, 16067.0], [206.11787, 6696.0], [212.11047, 16431.0], [240.10542, 8682.0]]}, {"scannumber": "7016", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H26NO3ClS", "inchikey": "SILSDTWXNBZOGF-KUZBFYBWSA-N", "smiles": "CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.0422": "Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True", "91.05464": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.05774": "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N", "93.07027": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.06543": "Theoretical m/z 94.065674, Mass diff 0 (0 ppm), Formula C6H8N", "95.04953": "Theoretical m/z 95.049142, Mass diff 0 (4.08 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True", "95.08585": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "96.04461": "Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True", "98.06032": "Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True", "103.05467": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.07019": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.06545": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "107.04936": "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O", "107.08593": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "108.0446": "Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True", "108.08108": "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N", "109.0651": "Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True", "110.06044": "Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True", "111.04435": "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True", "114.0916": "Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True", "117.07031": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.06553": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "119.04944": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "119.0857": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.081": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "121.06523": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "122.06016": "Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True", "122.09673": "Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N", "124.07605": "Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True", "127.02138": "Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True", "133.10155": "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13", "134.06033": "Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO", "134.09659": "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N", "135.08092": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "136.07613": "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO", "136.11234": "Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N", "137.05997": "Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True", "138.05539": "Theoretical m/z 138.054961, Mass diff 0 (3.11 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True", "138.09154": "Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO", "146.06033": "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO", "146.09682": "Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N", "147.04449": "Theoretical m/z 147.044547, Mass diff 0 (0.38 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False", "147.06795": "Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO", "147.08089": "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O", "148.0759": "Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO", "149.06003": "Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True", "150.09151": "Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO", "152.07103": "Theoretical m/z 152.070611, Mass diff 0 (2.75 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True", "161.0601": "Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False", "161.09631": "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O", "162.09196": "Theoretical m/z 162.091889, Mass diff -0.001 (0 ppm), Formula C10H12NO", "163.06331": "Theoretical m/z 163.062786, Mass diff 0.001 (3.21 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False", "164.07106": "Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True", "164.10716": "Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO", "166.08664": "Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True", "166.12283": "Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO", "167.09418": "Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False", "177.07883": "Theoretical m/z 177.078427, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-4H]+, Rule of HR False", "178.12309": "Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO", "179.09425": "Theoretical m/z 179.094077, Mass diff 0 (0.97 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-2H]+, Rule of HR False", "180.10194": "Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True", "190.1227": "Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO", "192.10233": "Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2", "206.11787": "Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True", "208.13387": "Theoretical m/z 208.133213, Mass diff 0.001 (3.16 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-H]+, Rule of HR True", "212.11047": "Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS", "240.10542": "Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True"}, "num_peaks": "68", "compound_name": "Clethodim_2", "retention_time": 7.277172, "precursor_mz": 360.1401, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.0422, 98238.0], [91.05464, 171745.0], [93.05774, 38046.0], [93.07027, 136004.0], [94.06543, 101832.0], [95.04953, 227900.0], [95.08585, 40869.0], [96.04461, 221541.0], [98.06032, 529705.0], [103.05467, 131256.0], [105.07019, 127685.0], [106.06545, 53082.0], [107.04936, 136788.0], [107.08593, 34588.0], [108.0446, 65341.0], [108.08108, 867554.0], [109.0651, 107578.0], [110.06044, 125419.0], [111.04435, 54097.0], [111.06822, 33474.0], [114.0916, 70953.0], [117.07031, 92684.0], [118.06553, 57896.0], [119.04944, 77592.0], [119.0857, 101869.0], [120.081, 44118.0], [121.06523, 314215.0], [122.06016, 283363.0], [122.09673, 58647.0], [124.07605, 110151.0], [127.02138, 108658.0], [133.10155, 43604.0], [134.06033, 82368.0], [134.09659, 80374.0], [135.08092, 42793.0], [136.07613, 1946515.0], [136.11234, 44348.0], [137.05997, 112159.0], [138.05539, 37327.0], [138.09154, 107538.0], [146.06033, 140672.0], [146.09682, 35123.0], [147.04449, 448482.0], [147.06795, 32058.0], [147.08089, 54066.0], [148.0759, 90038.0], [149.06003, 660024.0], [150.09151, 33706.0], [152.07103, 119001.0], [161.0601, 46725.0], [161.09631, 40686.0], [162.09196, 88271.0], [163.06331, 31458.0], [164.07106, 2144695.0], [164.10716, 97593.0], [166.08664, 3133889.0], [166.12283, 98337.0], [167.09418, 133413.0], [177.07883, 31343.0], [178.12309, 80524.0], [179.09425, 38320.0], [180.10194, 39682.0], [190.1227, 42958.0], [192.10233, 115116.0], [206.11787, 45529.0], [208.13387, 37258.0], [212.11047, 103531.0], [240.10542, 87328.0]]}, {"scannumber": "1358", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H8N5O2ClS", "inchikey": "PGOOBECODWQEAB-UHFFFAOYSA-N", "smiles": "CN=C(NN(=O)=O)NCc1cnc(s1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"113.01702": "Theoretical m/z 113.016796, Mass diff 0 (1.98 ppm), SMILES N1=CSC(=C1)CN, Annotation [C4H6N2S-H]+, Rule of HR True", "131.96729": "Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True", "146.97801": "Theoretical m/z 146.977817, Mass diff 0 (1.31 ppm), SMILES ClC1=NC=C(S1)CN, Annotation [C4H5ClN2S-H]+, Rule of HR True", "169.05435": "Theoretical m/z 169.054248, Mass diff 0 (0.6 ppm), SMILES N1=CSC(=C1)CNC(=NC)N, Annotation [C6H10N4S-H]+, Rule of HR True", "174.9729": "Theoretical m/z 174.973286, Mass diff 0 (0 ppm), Formula C5H4ClN2OS", "203.01552": "Theoretical m/z 203.015278, Mass diff 0 (1.19 ppm), SMILES ClC1=NC=C(S1)CNC(=NC)N, Annotation [C6H9ClN4S-H]+, Rule of HR True", "206.01546": "Theoretical m/z 206.015486, Mass diff -0.001 (0 ppm), Formula C6H9ClN3OS", "250.01668": "Theoretical m/z 250.016004, Mass diff 0.001 (2.7 ppm), SMILES O=N(=O)NC(=NC)NCC=1SC(Cl)=NC1, Annotation [C6H8ClN5O2S+H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Clothianidin", "retention_time": 2.767634, "precursor_mz": 250.0162, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[113.01702, 68898.0], [131.96729, 1556136.0], [146.97801, 24619.0], [168.04659, 701063.0], [169.05435, 2394222.0], [172.98125, 33776.0], [174.9729, 46060.0], [203.01552, 30320.0], [204.02304, 121736.0], [206.01546, 199604.0], [220.01871, 34828.0], [250.01668, 782407.0]]}, {"scannumber": "4651", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H13N4O2ClS", "inchikey": "YXKMMRDKEKCERS-UHFFFAOYSA-N", "smiles": "N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"108.01175": "Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True", "216.03249": "Theoretical m/z 216.032306, Mass diff 0 (0.85 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3-H]+, Rule of HR True", "218.0482": "Theoretical m/z 218.047956, Mass diff 0 (1.12 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3+H]+, Rule of HR True", "225.11369": "Theoretical m/z 225.114021, Mass diff 0 (0 ppm), Formula C13H13N4", "233.06017": "Theoretical m/z 233.059399, Mass diff -0.001 (0 ppm), Formula C11H10ClN4", "251.07034": "Theoretical m/z 251.069964, Mass diff -0.001 (0 ppm), Formula C11H12ClN4O", "261.09036": "Theoretical m/z 261.090699, Mass diff 0 (0 ppm), Formula C13H14ClN4", "325.052": "Theoretical m/z 325.052046, Mass diff 0 (0.14 ppm), SMILES N#CC1=NC(Cl)=C(C=2C=CC(=CC2)C)N1S(=O)(=O)N(C)C, Annotation [C13H13ClN4O2S+H]+, Rule of HR True"}, "num_peaks": "14", "compound_name": "Cyazofamid", "retention_time": 6.824718, "precursor_mz": 325.0526, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[108.01175, 7160721.0], [216.03249, 215458.0], [217.0407, 634975.0], [218.0482, 106134.0], [225.11369, 156877.0], [226.12143, 91884.0], [233.06017, 429313.0], [251.07034, 448093.0], [251.10664, 310661.0], [261.09036, 1553497.0], [279.10236, 522333.0], [325.052, 1817226.0], [325.14325, 121241.0], [325.23611, 85648.0]]}, {"scannumber": "2873", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H9N4OCl2F3S", "inchikey": "FNELVJVBIYMIMC-UHFFFAOYSA-N", "smiles": "N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"212.94865": "Theoretical m/z 212.948017, Mass diff 0.001 (2.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True", "227.9595": "Theoretical m/z 227.958912, Mass diff 0.001 (2.58 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True", "240.95441": "Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True", "254.9706": "Theoretical m/z 254.969812, Mass diff 0.001 (3.09 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True", "263.97287": "Theoretical m/z 263.973142, Mass diff 0 (0 ppm), Formula C11H4Cl2N3O", "271.93167": "Theoretical m/z 271.931535, Mass diff -0.001 (0 ppm), Formula C8H3Cl2F3NS", "288.95517": "Theoretical m/z 288.954162, Mass diff 0.001 (3.49 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N2N=C(C=C2)C, Annotation [C11H7Cl2F3N2-5H]+, Rule of HR True", "288.96835": "Theoretical m/z 288.968391, Mass diff -0.001 (0 ppm), Formula C12H3Cl2N4O", "323.93817": "Theoretical m/z 323.937683, Mass diff -0.001 (0 ppm), Formula C10H3Cl2F3N3S", "350.94952": "Theoretical m/z 350.949363, Mass diff 0 (0.45 ppm), SMILES O=S(C(=CNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F)CC)CC, Annotation [C13H14Cl2F3NOS-8H]+, Rule of HR False"}, "num_peaks": "11", "compound_name": "Ethiprole", "retention_time": 5.828761, "precursor_mz": 396.991, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[212.94865, 522963.0], [227.9595, 466048.0], [240.95441, 720208.0], [254.9706, 13822754.0], [263.97287, 158454.0], [271.93167, 238242.0], [288.95517, 162603.0], [288.96835, 478467.0], [315.97946, 548987.0], [323.93817, 233169.0], [350.94952, 1933706.0]]}, {"scannumber": "3176", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H18O5S", "inchikey": "IRCMYGHHKLLGHV-GFCCVEGCSA-N", "smiles": "CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"121.06523": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "149.09618": "Theoretical m/z 149.096098, Mass diff 0 (0.55 ppm), SMILES O1C=2C=CC=CC2C(C)(C)C1, Annotation [C10H12O+H]+, Rule of HR True", "161.0601": "Theoretical m/z 161.059701, Mass diff 0 (2.48 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-3H]+, Rule of HR True", "162.0676": "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-2H]+, Rule of HR False", "163.07561": "Theoretical m/z 163.075351, Mass diff 0 (1.59 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-H]+, Rule of HR True", "179.07047": "Theoretical m/z 179.07027, Mass diff 0 (1.12 ppm), SMILES OC1=CC=C2OC(O)C(C2=C1)(C)C, Annotation [C10H12O3-H]+, Rule of HR True", "241.05281": "Theoretical m/z 241.052906, Mass diff 0 (0.4 ppm), SMILES O=S(=O)(OC1=CC=C2OCC(C2=C1)(C)C)C, Annotation [C11H14O4S-H]+, Rule of HR True", "259.06424": "Theoretical m/z 259.063459, Mass diff 0.001 (3.01 ppm), SMILES O=S(=O)(OC1=CC=C2OC(O)C(C2=C1)(C)C)C, Annotation [C11H14O5S+H]+, Rule of HR True", "287.09497": "Theoretical m/z 287.09477, Mass diff 0 (0.7 ppm), SMILES O=S(=O)(OC1=CC=C2OC(OCC)C(C2=C1)(C)C)C, Annotation [C13H18O5S+H]+, Rule of HR True"}, "num_peaks": "10", "compound_name": "Ethofumesate", "retention_time": 6.01901, "precursor_mz": 287.0957, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[121.06523, 2086509.0], [149.09618, 158152.0], [161.0601, 278315.0], [162.0676, 51729.0], [163.07561, 321436.0], [179.07047, 102226.0], [241.05281, 803837.0], [259.06424, 3450423.0], [277.07498, 105295.0], [287.09497, 1000737.0]]}, {"scannumber": "4022", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H17N3OS", "inchikey": "LMVPQMGRYSRMIW-KRWDZBQOSA-N", "smiles": "CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True", "104.04984": "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES NCC=1C=CC=CC1, Annotation [C7H9N-3H]+, Rule of HR True", "118.05279": "Theoretical m/z 118.052548, Mass diff 0 (2.05 ppm), SMILES C=1C=CC(=CC1)NNC, Annotation [C7H10N2-4H]+, Rule of HR False", "120.081": "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC(C=1C=CC=CC1)C, Annotation [C8H11N-H]+, Rule of HR True", "124.07605": "Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO", "133.07642": "Theoretical m/z 133.076573, Mass diff 0 (0 ppm), Formula C8H9N2", "134.07159": "Theoretical m/z 134.071277, Mass diff 0 (2.33 ppm), SMILES N=CNNC=1C=CC=CC1, Annotation [C7H9N3-H]+, Rule of HR True", "158.07153": "Theoretical m/z 158.071822, Mass diff 0 (0 ppm), Formula C9H8N3", "161.07108": "Theoretical m/z 161.070932, Mass diff 0 (0.92 ppm), SMILES O=C(NN)C(C=1C=CC=CC1)C, Annotation [C9H12N2O-3H]+, Rule of HR True", "165.04834": "Theoretical m/z 165.048089, Mass diff 0 (1.52 ppm), SMILES S(C)CNNC=1C=CC=CC1, Annotation [C8H12N2S-3H]+, Rule of HR True", "170.09679": "Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N", "194.09637": "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N", "195.09152": "Theoretical m/z 195.092223, Mass diff 0 (0 ppm), Formula C13H11N2", "211.12321": "Theoretical m/z 211.123523, Mass diff 0 (0 ppm), Formula C14H15N2", "219.09235": "Theoretical m/z 219.092223, Mass diff -0.001 (0 ppm), Formula C15H11N2", "236.11884": "Theoretical m/z 236.118219, Mass diff 0.001 (2.63 ppm), SMILES N(=CNNC=1C=CC=CC1)C(C=2C=CC=CC2)C, Annotation [C15H17N3-3H]+, Rule of HR True", "237.04855": "Theoretical m/z 237.048644, Mass diff 0 (0 ppm), Formula C14H9N2S"}, "num_peaks": "23", "compound_name": "Fenamidone", "retention_time": 6.626915, "precursor_mz": 312.1172, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.0498, 32114948.0], [103.05439, 9639649.0], [104.04984, 654872.0], [118.05279, 339058.0], [120.081, 4707760.0], [124.07605, 564026.0], [133.06364, 333596.0], [133.07642, 2035568.0], [134.07159, 10042268.0], [150.02492, 4123380.0], [158.07153, 1565433.0], [161.07108, 557286.0], [165.04834, 2679578.0], [170.09679, 350930.0], [194.09637, 1767185.0], [195.09152, 465030.0], [206.08372, 504328.0], [207.06779, 429040.0], [211.12321, 535099.0], [219.09235, 850480.0], [221.0947, 1138537.0], [236.11884, 5452674.0], [237.04855, 688489.0]]}, {"scannumber": "3428", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4N4OCl2F6S", "inchikey": "ZOCSXAVNDGMNBV-UHFFFAOYSA-N", "smiles": "N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.96982": "Theoretical m/z 85.969512, Mass diff 0 (3.58 ppm), SMILES O=SC=CN, Annotation [C2H5NOS-5H]+, Rule of HR True", "139.99144": "Theoretical m/z 139.991306, Mass diff 0 (0.96 ppm), SMILES N#CC1=NNC=C1S=O, Annotation [C4H3N3OS-H]+, Rule of HR True", "212.94781": "Theoretical m/z 212.948017, Mass diff 0 (0.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True", "221.00912": "Theoretical m/z 221.008783, Mass diff 0 (1.53 ppm), SMILES FC(F)(F)C1=CC=C(NCN)C(Cl)=C1, Annotation [C8H8ClF3N2-3H]+, Rule of HR True", "227.95949": "Theoretical m/z 227.958912, Mass diff 0.001 (2.54 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True", "228.96689": "Theoretical m/z 228.966737, Mass diff 0 (0.67 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N]+, Rule of HR False", "229.97443": "Theoretical m/z 229.974562, Mass diff 0 (0.57 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N+H]+, Rule of HR True", "238.95135": "Theoretical m/z 238.951092, Mass diff 0 (1.08 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-4H]+, Rule of HR False", "239.95872": "Theoretical m/z 239.958917, Mass diff 0 (0.82 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-3H]+, Rule of HR True", "240.95441": "Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True", "246.00426": "Theoretical m/z 246.004032, Mass diff 0 (0.93 ppm), SMILES N#CC=NNC1=CC=C(C=C1Cl)C(F)(F)F, Annotation [C9H5ClF3N3-H]+, Rule of HR True", "246.98785": "Theoretical m/z 246.9886, Mass diff 0 (0 ppm), Formula C9H3ClF3N2O", "249.00337": "Theoretical m/z 249.00425, Mass diff 0 (0 ppm), Formula C9H5ClF3N2O", "252.98164": "Theoretical m/z 252.981406, Mass diff -0.001 (0 ppm), Formula C8H5ClF3N2S", "253.96179": "Theoretical m/z 253.961987, Mass diff 0 (0.77 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-4H]+, Rule of HR False", "254.96948": "Theoretical m/z 254.969812, Mass diff 0 (1.3 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True", "255.97771": "Theoretical m/z 255.977637, Mass diff 0 (0.29 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-2H]+, Rule of HR False", "256.92007": "Theoretical m/z 256.920636, Mass diff 0 (0 ppm), Formula C8H2Cl2F3S", "257.96988": "Theoretical m/z 257.970427, Mass diff 0 (0 ppm), Formula C9H3ClF2N3S", "258.00436": "Theoretical m/z 258.004022, Mass diff 0 (1.31 ppm), SMILES N#CC=NN(C1=CC=C(C=C1Cl)C(F)(F)F)C, Annotation [C10H7ClF3N3-3H]+, Rule of HR True", "262.96518": "Theoretical m/z 262.965756, Mass diff 0 (0 ppm), Formula C9H3ClF3N2S", "263.94986": "Theoretical m/z 263.949772, Mass diff -0.001 (0 ppm), Formula C9H2ClF3NOS", "264.95398": "Theoretical m/z 264.954162, Mass diff 0 (0.69 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-5H]+, Rule of HR True", "265.00839": "Theoretical m/z 265.008809, Mass diff 0 (0 ppm), Formula C11H3F6O", "266.97012": "Theoretical m/z 266.969812, Mass diff 0 (1.15 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-3H]+, Rule of HR True", "270.00439": "Theoretical m/z 270.004047, Mass diff 0 (1.27 ppm), SMILES N#CC1=NN(C=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H5ClF3N3-H]+, Rule of HR True", "270.92358": "Theoretical m/z 270.924653, Mass diff 0.001 (0 ppm), Formula H2Cl2F5N4OS", "280.97632": "Theoretical m/z 280.976321, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2OS", "281.98138": "Theoretical m/z 281.980726, Mass diff 0.001 (2.32 ppm), SMILES N#CC=NNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F, Annotation [C9H4Cl2F3N3+H]+, Rule of HR True", "285.01489": "Theoretical m/z 285.014942, Mass diff 0 (0.18 ppm), SMILES N#CC1=NN(C(N)=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4-H]+, Rule of HR True", "287.96118": "Theoretical m/z 287.962148, Mass diff 0 (0 ppm), Formula C7H3ClF4N3OS", "289.97687": "Theoretical m/z 289.977798, Mass diff 0 (0 ppm), Formula C7H5ClF4N3OS", "305.97165": "Theoretical m/z 305.97157, Mass diff -0.001 (0 ppm), Formula C10H4ClF3N3OS", "314.97189": "Theoretical m/z 314.971904, Mass diff -0.001 (0 ppm), Formula C11H3ClF3N4S", "332.98279": "Theoretical m/z 332.981922, Mass diff 0.001 (2.61 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4OS-H]+, Rule of HR True", "341.94772": "Theoretical m/z 341.947712, Mass diff 0 (0.02 ppm), SMILES O=SC=1C=NN(C1N)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C10H6Cl2F3N3OS-H]+, Rule of HR True", "350.94775": "Theoretical m/z 350.948047, Mass diff 0 (0.85 ppm), SMILES N#CC1=NN(C(N)=C1S)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C11H5Cl2F3N4S-H]+, Rule of HR True"}, "num_peaks": "44", "compound_name": "Fipronil", "retention_time": 6.367518, "precursor_mz": 436.9474, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.96982, 4313.0], [113.00444, 3712.0], [113.98832, 5133.0], [139.99144, 7362.0], [212.94781, 4882.0], [221.00912, 225249.0], [227.95949, 26131.0], [228.96689, 57334.0], [229.97443, 5477.0], [238.95135, 20431.0], [239.95872, 31698.0], [240.95441, 5173.0], [246.00426, 38514.0], [246.98785, 4361.0], [249.00337, 20177.0], [252.98164, 49955.0], [253.96179, 34002.0], [254.96948, 369569.0], [255.97771, 5120.0], [256.92007, 8581.0], [257.96988, 6310.0], [258.00436, 15884.0], [262.96518, 141114.0], [263.94986, 4319.0], [264.95398, 10810.0], [265.00839, 13074.0], [266.97012, 5374.0], [270.00439, 13928.0], [270.92358, 71148.0], [277.9621, 52537.0], [280.97632, 110429.0], [281.98138, 13157.0], [284.00772, 9139.0], [285.01489, 32296.0], [287.96118, 3855.0], [289.97687, 181252.0], [305.97165, 38958.0], [314.97189, 30271.0], [315.97946, 17897.0], [319.98468, 18911.0], [332.98279, 23894.0], [341.94772, 7327.0], [350.94775, 6206.0], [367.95102, 6446.0]]}, {"scannumber": "3663", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H13N3O2F4S", "inchikey": "IANUJLZYFUDJIH-UHFFFAOYSA-N", "smiles": "Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"124.05603": "Theoretical m/z 124.056252, Mass diff 0 (0 ppm), Formula C7H7FN", "152.0509": "Theoretical m/z 152.050617, Mass diff 0 (1.86 ppm), SMILES O=C(NC1=CC=C(F)C=C1)C, Annotation [C8H8FNO-H]+, Rule of HR True", "152.08713": "Theoretical m/z 152.087009, Mass diff 0 (0.8 ppm), SMILES FC1=CC=C(C=C1)NC(C)C, Annotation [C9H12FN-H]+, Rule of HR True", "194.09782": "Theoretical m/z 194.097568, Mass diff 0 (1.3 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)C, Annotation [C11H14FNO-H]+, Rule of HR True", "364.07422": "Theoretical m/z 364.073744, Mass diff 0 (1.31 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)COC2=NN=C(S2)C(F)(F)F, Annotation [C14H13F4N3O2S+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Flufenacet", "retention_time": 6.476889, "precursor_mz": 364.0744, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[124.05603, 201655.0], [152.0509, 5487354.0], [152.08713, 528888.0], [194.09782, 19271964.0], [364.07422, 2107439.0]]}, {"scannumber": "7986", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H21N2O2ClS", "inchikey": "XGWIJUOSCAQSSV-XHDPSFHLSA-N", "smiles": "CC1N(C(=O)SC1c1ccc(cc1)Cl)C(=NC1CCCCC1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"115.0543": "Theoretical m/z 115.054229, Mass diff 0 (0.62 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True", "116.06212": "Theoretical m/z 116.062054, Mass diff 0 (0.57 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False", "117.05739": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "125.01533": "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "133.06488": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "133.08878": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "140.04968": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.05769": "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N", "143.06068": "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2", "151.03107": "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True", "153.03435": "Theoretical m/z 153.03404, Mass diff -0.001 (0 ppm), Formula C11H5O", "159.06828": "Theoretical m/z 159.068414, Mass diff 0 (0 ppm), Formula C10H9NO", "168.05769": "Theoretical m/z 168.057453, Mass diff 0 (1.41 ppm), SMILES ClC1=CC=C(C=C1)CC(N)C, Annotation [C9H12ClN-H]+, Rule of HR True", "176.02615": "Theoretical m/z 176.026158, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)CC(NC)C, Annotation [C10H14ClN-7H]+, Rule of HR True", "194.03688": "Theoretical m/z 194.036722, Mass diff 0 (0.82 ppm), SMILES O=CNC(C)CC1=CC=C(Cl)C=C1, Annotation [C10H12ClNO-3H]+, Rule of HR True", "210.01369": "Theoretical m/z 210.013869, Mass diff 0 (0.85 ppm), SMILES ClC1=CC=C(C=C1)C(S)C(NC)C, Annotation [C10H14ClNS-5H]+, Rule of HR True", "228.02509": "Theoretical m/z 228.024443, Mass diff 0.001 (2.84 ppm), SMILES O=C1SC(C2=CC=C(Cl)C=C2)C(N1)C, Annotation [C10H10ClNOS+H]+, Rule of HR True"}, "num_peaks": "18", "compound_name": "Hexythiazox", "retention_time": 7.46046, "precursor_mz": 353.1096, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[115.0543, 1419536.0], [116.06212, 1728574.0], [117.05739, 141175.0], [125.01533, 77703.0], [132.08089, 464129.0], [133.06488, 142255.0], [133.08878, 1059309.0], [140.04968, 116606.0], [141.05769, 118308.0], [143.06068, 285902.0], [151.03107, 3098662.0], [153.03435, 252766.0], [159.06828, 444319.0], [168.05769, 6763262.0], [176.02615, 779438.0], [194.03688, 1165217.0], [210.01369, 101590.0], [228.02509, 203533.0]]}, {"scannumber": "6090", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H14N2O2S", "inchikey": "XIGAUIHYSDTJHW-UHFFFAOYSA-N", "smiles": "O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.07003": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04928": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "103.05439": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.05748": "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-2H]+, Rule of HR False", "118.06553": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "120.081": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "136.02161": "Theoretical m/z 136.021543, Mass diff 0 (0.49 ppm), SMILES N1=CSC=2C=CC=CC12, Annotation [C7H5NS+H]+, Rule of HR True", "148.0759": "Theoretical m/z 148.075687, Mass diff 0 (1.44 ppm), SMILES O=C(N(C=1C=CC=CC1)C)C, Annotation [C9H11NO-H]+, Rule of HR True", "152.01669": "Theoretical m/z 152.016462, Mass diff 0 (1.5 ppm), SMILES OC1=NC=2C=CC=CC2S1, Annotation [C7H5NOS+H]+, Rule of HR True"}, "num_peaks": "10", "compound_name": "Mefenacet", "retention_time": 7.143147, "precursor_mz": 299.0857, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 4904942.0], [93.07003, 396728.0], [95.04928, 309109.0], [103.05439, 240325.0], [105.05748, 315163.0], [118.06553, 748880.0], [120.081, 20302168.0], [136.02161, 2145909.0], [148.0759, 2833957.0], [152.01669, 272045.0]]}, {"scannumber": "1880", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H13NO7S", "inchikey": "KPUREKXXPHOJQT-UHFFFAOYSA-N", "smiles": "O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.0498": "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N", "94.02896": "Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO", "95.01298": "Theoretical m/z 95.012755, Mass diff 0 (2.36 ppm), SMILES O=CCC(=O)CC, Annotation [C5H8O2-5H]+, Rule of HR True", "104.01339": "Theoretical m/z 104.013639, Mass diff 0 (0 ppm), Formula C6H2NO", "107.0131": "Theoretical m/z 107.013304, Mass diff 0 (0 ppm), Formula C6H3O2", "108.02079": "Theoretical m/z 108.020578, Mass diff 0 (1.96 ppm), SMILES O=CCC(=O)CCC, Annotation [C6H10O2-6H]+, Rule of HR False", "111.04435": "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=C1CC(=O)CCC1, Annotation [C6H8O2-H]+, Rule of HR True", "119.01284": "Theoretical m/z 119.013304, Mass diff 0 (0 ppm), Formula C7H3O2", "122.02398": "Theoretical m/z 122.023655, Mass diff 0 (2.67 ppm), SMILES O=N(=O)C=1C=CC=CC1, Annotation [C6H5NO2-H]+, Rule of HR True", "136.03949": "Theoretical m/z 136.039853, Mass diff 0 (0 ppm), Formula C7H6NO2", "154.97983": "Theoretical m/z 154.98029, Mass diff 0 (0 ppm), Formula C6H3O3S", "166.0137": "Theoretical m/z 166.014033, Mass diff 0 (0 ppm), Formula C7H4NO4", "170.00336": "Theoretical m/z 170.003074, Mass diff -0.001 (0 ppm), Formula C13N", "182.0032": "Theoretical m/z 182.003211, Mass diff 0 (0.06 ppm), SMILES O=CC1=CC=C(C=C1)S(=O)(=O)C, Annotation [C8H8O3S-2H]+, Rule of HR False", "214.06305": "Theoretical m/z 214.062445, Mass diff 0.001 (2.83 ppm), SMILES O=C(C=1C=CC=CC1)C2C(=O)CCCC2=O, Annotation [C13H12O3-2H]+, Rule of HR False", "216.00862": "Theoretical m/z 216.008553, Mass diff -0.001 (0 ppm), Formula C14H2NO2", "227.99644": "Theoretical m/z 227.996128, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C(C=C1N(=O)=O)S(=O)(=O)C, Annotation [C8H7NO5S-H]+, Rule of HR True", "260.02258": "Theoretical m/z 260.022883, Mass diff 0 (0 ppm), Formula C9H10NO6S", "275.03772": "Theoretical m/z 275.037805, Mass diff 0 (0 ppm), Formula C14H11O4S", "293.04776": "Theoretical m/z 293.047809, Mass diff 0 (0.17 ppm), SMILES O=C(C1=CC=C(C=C1)S(=O)(=O)C)C2C(=O)CCCC2=O, Annotation [C14H14O5S-H]+, Rule of HR True"}, "num_peaks": "21", "compound_name": "Mesotrione", "retention_time": 4.438974, "precursor_mz": 340.0492, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.0498, 20384.0], [94.02896, 22521.0], [95.01298, 42541.0], [104.01339, 1414098.0], [107.0131, 68271.0], [108.02079, 22960.0], [111.04435, 27776.0], [119.01284, 29585.0], [122.02398, 38301.0], [136.03949, 15704.0], [154.97983, 175640.0], [166.0137, 179306.0], [170.00336, 47194.0], [182.0032, 34021.0], [214.06305, 78325.0], [216.00862, 81842.0], [227.99644, 875193.0], [260.02258, 25724.0], [275.03772, 37760.0], [293.04776, 19676.0], [294.05606, 18376.0]]}, {"scannumber": "2365", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H21N5OS", "inchikey": "DDUIUBPJPOKOMV-UHFFFAOYSA-N", "smiles": "COCCCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.03273": "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True", "103.03277": "Theoretical m/z 103.032446, Mass diff 0 (3.15 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S+H]+, Rule of HR True", "108.05575": "Theoretical m/z 108.055625, Mass diff 0 (1.16 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-5H]+, Rule of HR True", "116.0279": "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True", "125.0825": "Theoretical m/z 125.082177, Mass diff 0 (2.58 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-3H]+, Rule of HR True", "150.07768": "Theoretical m/z 150.077417, Mass diff 0 (1.75 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-3H]+, Rule of HR True", "152.09319": "Theoretical m/z 152.093067, Mass diff 0 (0.81 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-H]+, Rule of HR True", "156.03424": "Theoretical m/z 156.033847, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S-H]+, Rule of HR True", "156.05936": "Theoretical m/z 156.058999, Mass diff 0 (2.31 ppm), SMILES N=C(SC)NC=NC(C)C, Annotation [C6H13N3S-3H]+, Rule of HR True", "158.04967": "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True", "170.04977": "Theoretical m/z 170.049488, Mass diff 0 (1.66 ppm), SMILES N=C1NC(N=C(SC)N1)=NC, Annotation [C5H9N5S-H]+, Rule of HR True", "198.08067": "Theoretical m/z 198.080783, Mass diff 0 (0.57 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S-H]+, Rule of HR True", "212.09639": "Theoretical m/z 212.096439, Mass diff 0 (0.23 ppm), SMILES N=1C(=NC)NC(=NC(C)C)NC1SC, Annotation [C8H15N5S-H]+, Rule of HR True", "230.10741": "Theoretical m/z 230.107008, Mass diff 0 (1.75 ppm), SMILES N=C1NC(N=C(SC)N1)=NCCCOC, Annotation [C8H15N5OS+H]+, Rule of HR True", "240.1284": "Theoretical m/z 240.127735, Mass diff 0.001 (2.77 ppm), SMILES N=1C(=NCCC)NC(=NC(C)C)NC1SC, Annotation [C10H19N5S-H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Methoprotryne", "retention_time": 4.953537, "precursor_mz": 272.1545, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.03273, 1224280.0], [103.03277, 469421.0], [108.05575, 1098439.0], [116.0279, 2387399.0], [125.0825, 7238442.0], [150.07768, 1073510.0], [152.09319, 544524.0], [156.03424, 386143.0], [156.05936, 523005.0], [158.04967, 579874.0], [170.04977, 30639952.0], [198.08067, 12326767.0], [212.09639, 2176296.0], [230.10741, 452827.0], [240.1284, 1276547.0]]}, {"scannumber": "1932", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H14N4OS", "inchikey": "FOXFZRUHNHCZPX-UHFFFAOYSA-N", "smiles": "CSc1nnc(c(=O)n1N)C(C)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.08886": "Theoretical m/z 85.088601, Mass diff 0 (3.05 ppm), SMILES N=CC(C)(C)C, Annotation [C5H11N]+, Rule of HR False", "87.00137": "Theoretical m/z 87.001146, Mass diff 0 (2.58 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-3H]+, Rule of HR True", "89.01718": "Theoretical m/z 89.016796, Mass diff 0 (4.32 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-H]+, Rule of HR True", "95.06072": "Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2", "96.04461": "Theoretical m/z 96.044389, Mass diff 0 (2.3 ppm), SMILES O=CC(=N)C(C)C, Annotation [C5H9NO-3H]+, Rule of HR True", "97.06514": "Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O=CCC(C)(C)C, Annotation [C6H12O-3H]+, Rule of HR True", "99.09205": "Theoretical m/z 99.091671, Mass diff 0 (3.83 ppm), SMILES N(N)=CC(C)(C)C, Annotation [C5H12N2-H]+, Rule of HR True", "104.02791": "Theoretical m/z 104.027691, Mass diff 0 (2.11 ppm), SMILES N=C(SC)NN, Annotation [C2H7N3S-H]+, Rule of HR True", "109.07641": "Theoretical m/z 109.076021, Mass diff 0 (3.57 ppm), SMILES N(N=CC(C)(C)C)=C, Annotation [C6H12N2-3H]+, Rule of HR True", "110.06014": "Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=CC(=N)C(C)(C)C, Annotation [C6H11NO-3H]+, Rule of HR True", "114.03733": "Theoretical m/z 114.037745, Mass diff 0 (0 ppm), Formula C5H8NS", "114.99636": "Theoretical m/z 114.996057, Mass diff 0 (2.64 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-3H]+, Rule of HR True", "117.01186": "Theoretical m/z 117.011707, Mass diff 0 (1.31 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-H]+, Rule of HR True", "123.05569": "Theoretical m/z 123.055282, Mass diff 0 (3.32 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-5H]+, Rule of HR True", "124.08718": "Theoretical m/z 124.087472, Mass diff 0 (0 ppm), Formula C6H10N3", "125.07124": "Theoretical m/z 125.070932, Mass diff 0 (2.46 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-3H]+, Rule of HR True", "125.0825": "Theoretical m/z 125.082721, Mass diff 0 (0 ppm), Formula C5H9N4", "126.10277": "Theoretical m/z 126.103122, Mass diff 0 (0 ppm), Formula C6H12N3", "131.03888": "Theoretical m/z 131.038593, Mass diff 0 (2.19 ppm), SMILES N(N=C(SC)NN)=C, Annotation [C3H8N4S-H]+, Rule of HR True", "139.03265": "Theoretical m/z 139.032439, Mass diff 0 (1.52 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-5H]+, Rule of HR True", "139.09824": "Theoretical m/z 139.097818, Mass diff 0 (3.04 ppm), SMILES N(N=CC(C)(C)C)=CNN, Annotation [C6H14N4-3H]+, Rule of HR True", "141.04825": "Theoretical m/z 141.048089, Mass diff 0 (1.14 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-3H]+, Rule of HR True", "143.06389": "Theoretical m/z 143.063739, Mass diff 0 (1.05 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-H]+, Rule of HR True", "145.05458": "Theoretical m/z 145.054792, Mass diff 0 (0 ppm), Formula C4H9N4S", "153.07755": "Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES O=C1C(=NN=CN1N)C(C)C, Annotation [C6H10N4O-H]+, Rule of HR True", "154.04378": "Theoretical m/z 154.043893, Mass diff 0 (0 ppm), Formula C6H8N3S", "155.06427": "Theoretical m/z 155.063745, Mass diff 0.001 (3.39 ppm), SMILES N(N=CC(C)(C)C)=CSC, Annotation [C7H14N2S-3H]+, Rule of HR True", "156.05936": "Theoretical m/z 156.059543, Mass diff 0 (0 ppm), Formula C6H10N3S", "157.04344": "Theoretical m/z 157.043559, Mass diff 0 (0 ppm), Formula C6H9N2OS", "157.05453": "Theoretical m/z 157.054792, Mass diff 0 (0 ppm), Formula C5H9N4S", "168.02261": "Theoretical m/z 168.023158, Mass diff 0 (0 ppm), Formula C6H6N3OS", "170.07477": "Theoretical m/z 170.07464, Mass diff 0 (0.77 ppm), SMILES N(N=C(SC)N)=CC(C)(C)C, Annotation [C7H15N3S-3H]+, Rule of HR True", "171.05882": "Theoretical m/z 171.058658, Mass diff 0 (0.95 ppm), SMILES O=CC(=NN=CS)C(C)(C)C, Annotation [C7H12N2OS-H]+, Rule of HR True", "171.07022": "Theoretical m/z 171.069894, Mass diff 0 (1.9 ppm), SMILES SC(=NN=CC(C)(C)C)NN, Annotation [C6H14N4S-3H]+, Rule of HR True", "182.03879": "Theoretical m/z 182.038263, Mass diff 0.001 (2.9 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-3H]+, Rule of HR True", "184.05394": "Theoretical m/z 184.053913, Mass diff 0 (0.15 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-H]+, Rule of HR True", "187.10153": "Theoretical m/z 187.101184, Mass diff 0 (1.85 ppm), SMILES N(N=C(SC)NN)=CC(C)(C)C, Annotation [C7H16N4S-H]+, Rule of HR True", "215.09644": "Theoretical m/z 215.096113, Mass diff 0 (1.52 ppm), SMILES O=C1C(=NN=C(SC)N1N)C(C)(C)C, Annotation [C8H14N4OS+H]+, Rule of HR True"}, "num_peaks": "62", "compound_name": "Metribuzin", "retention_time": 4.458099, "precursor_mz": 215.0965, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.08886, 22454.0], [87.00137, 169483.0], [88.00926, 84542.0], [89.01718, 426359.0], [95.06072, 92527.0], [96.04461, 50118.0], [97.06514, 96987.0], [98.05901, 20223.0], [99.09205, 39234.0], [104.02791, 100681.0], [108.06841, 101836.0], [109.07641, 56085.0], [110.06014, 53533.0], [110.08431, 26239.0], [114.03733, 55997.0], [114.99636, 118244.0], [115.0202, 36933.0], [116.01549, 91102.0], [117.01186, 22228.0], [123.05569, 75674.0], [123.07951, 19671.0], [124.06344, 40346.0], [124.08718, 18832.0], [125.07124, 54613.0], [125.0825, 115086.0], [126.10277, 28501.0], [129.03598, 19818.0], [130.03105, 252134.0], [131.0276, 22354.0], [131.03888, 1631897.0], [139.03265, 27241.0], [139.09824, 52072.0], [140.04034, 101100.0], [141.03566, 33429.0], [141.04825, 19469.0], [143.06389, 91872.0], [144.03552, 36694.0], [145.05458, 227341.0], [147.91982, 56049.0], [147.93188, 52360.0], [147.93575, 42677.0], [147.94106, 55028.0], [153.07755, 94895.0], [154.04378, 27710.0], [155.05132, 25496.0], [155.06427, 49916.0], [156.05936, 708006.0], [157.04344, 120558.0], [157.05453, 30768.0], [168.02261, 18988.0], [170.07477, 29338.0], [171.05882, 968992.0], [171.07022, 30976.0], [171.08282, 34546.0], [172.07808, 172693.0], [173.50877, 74710.0], [182.03879, 33707.0], [183.04619, 29308.0], [184.05394, 333698.0], [186.08231, 47791.0], [187.10153, 1851092.0], [215.09644, 112225.0]]}, {"scannumber": "2407", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5S", "inchikey": "AAEVYOVXGOFMJO-UHFFFAOYSA-N", "smiles": "CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "91.03273": "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True", "96.05572": "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3", "102.03746": "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True", "113.0825": "Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4", "116.0279": "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CNC(=N)SC, Annotation [C3H7N3S-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True", "144.05917": "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(S)NC=NC(C)C, Annotation [C5H11N3S-H]+, Rule of HR True", "158.04646": "Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5", "158.04967": "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True", "186.08095": "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(S)NC(=NC(C)C)N1, Annotation [C6H11N5S+H]+, Rule of HR True", "200.09659": "Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S+H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Prometryne", "retention_time": 4.990861, "precursor_mz": 242.1439, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 4457818.0], [91.03273, 8009682.0], [96.05572, 6069758.0], [102.03746, 367626.0], [110.04619, 4165152.0], [110.0716, 444450.0], [113.0825, 1093208.0], [116.0279, 11189147.0], [138.07761, 4951850.0], [144.05917, 3781341.0], [158.04646, 408855.0], [158.04967, 34215304.0], [173.50693, 425480.0], [186.08095, 16656961.0], [200.09659, 2036050.0]]}, {"scannumber": "8415", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H25N2OClS", "inchikey": "DWFZBUWUXWZWKD-UHFFFAOYSA-N", "smiles": "O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"147.11726": "Theoretical m/z 147.116825, Mass diff 0 (2.96 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True", "309.0834": "Theoretical m/z 309.082289, Mass diff 0.001 (3.6 ppm), SMILES O=C1NN=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C1Cl, Annotation [C15H17ClN2OS+H]+, Rule of HR True", "365.14478": "Theoretical m/z 365.14488, Mass diff 0 (0.27 ppm), SMILES O=C1C(Cl)=C(SCC2=CC=C(C=C2)C(C)(C)C)C=NN1C(C)(C)C, Annotation [C19H25ClN2OS+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Pyridaben", "retention_time": 7.556859, "precursor_mz": 365.1459, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[147.11726, 1746679.0], [309.0834, 39061400.0], [365.14478, 6893662.0]]}, {"scannumber": "1608", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H15N5S", "inchikey": "MGLWZSOBALDPEK-UHFFFAOYSA-N", "smiles": "CCN=c1nc(SC)[nH]c(=NCC)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.03273": "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True", "96.05597": "Theoretical m/z 96.05562, Mass diff 0 (3.65 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True", "102.03746": "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS", "113.0825": "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=CNC(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True", "116.0279": "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True", "124.08718": "Theoretical m/z 124.086923, Mass diff 0 (2.07 ppm), SMILES N(=CNC=NCC)CC, Annotation [C6H13N3-3H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1N=CNC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True", "144.05917": "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(SC)NC=NCC, Annotation [C5H11N3S-H]+, Rule of HR True", "158.04967": "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True", "166.10905": "Theoretical m/z 166.108722, Mass diff 0 (1.97 ppm), SMILES N1=CNC(=NCC)NC1=NCC, Annotation [C7H13N5-H]+, Rule of HR True", "186.08095": "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(SC)NC(=NCC)N1, Annotation [C6H11N5S+H]+, Rule of HR True", "214.11266": "Theoretical m/z 214.112089, Mass diff 0.001 (2.67 ppm), SMILES N=1C(=NCC)NC(=NCC)NC1SC, Annotation [C8H15N5S+H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Simetryn", "retention_time": 3.75983, "precursor_mz": 214.1124, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.03273, 299056.0], [96.05597, 10435853.0], [102.03746, 159989.0], [113.0825, 349517.0], [116.0279, 6039216.0], [124.08718, 4340512.0], [138.07761, 424357.0], [144.05917, 2698291.0], [158.04967, 123923.0], [166.10905, 576911.0], [186.08095, 411980.0], [214.11266, 506708.0]]}, {"scannumber": "2110", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H10N4O3Cl2F2S", "inchikey": "OORLZFUTLGXMEF-UHFFFAOYSA-N", "smiles": "Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.03084": "Theoretical m/z 92.030633, Mass diff 0 (2.25 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True", "109.9793": "Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN", "111.99506": "Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN", "127.99009": "Theoretical m/z 127.990316, Mass diff 0 (0 ppm), Formula C5H3ClNO", "136.99023": "Theoretical m/z 136.990651, Mass diff 0 (0 ppm), Formula C6H2ClN2", "139.00583": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "145.95616": "Theoretical m/z 145.956429, Mass diff 0 (0 ppm), Formula C5H2Cl2N", "146.00066": "Theoretical m/z 146.000881, Mass diff 0 (0 ppm), Formula C5H5ClNO2", "146.96414": "Theoretical m/z 146.964055, Mass diff -0.001 (0 ppm), Formula H2Cl2FN4", "149.04001": "Theoretical m/z 149.039521, Mass diff 0 (3.28 ppm), SMILES O=C1NN=C(N1C(F)F)C, Annotation [C4H5F2N3O]+, Rule of HR False", "155.00107": "Theoretical m/z 155.001671, Mass diff 0 (0 ppm), Formula CHF2N4O3", "157.95639": "Theoretical m/z 157.95588, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(N)C(Cl)=C1, Annotation [C6H5Cl2N-3H]+, Rule of HR True", "163.96677": "Theoretical m/z 163.96745, Mass diff 0 (0 ppm), Formula HClF2N3O3", "172.96719": "Theoretical m/z 172.966775, Mass diff 0 (2.4 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-3H]+, Rule of HR True", "173.95125": "Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO", "173.97466": "Theoretical m/z 173.9746, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-2H]+, Rule of HR False", "175.96661": "Theoretical m/z 175.966994, Mass diff 0 (0 ppm), Formula C6H4Cl2NO", "178.01723": "Theoretical m/z 178.0172, Mass diff -0.001 (0 ppm), Formula C8H5ClN3", "180.03255": "Theoretical m/z 180.03285, Mass diff 0 (0 ppm), Formula C8H7ClN3", "182.01176": "Theoretical m/z 182.012114, Mass diff 0 (0 ppm), Formula C7H5ClN3O", "186.98276": "Theoretical m/z 186.983434, Mass diff 0 (0 ppm), Formula C2H2ClF2N4O2", "190.97755": "Theoretical m/z 190.977893, Mass diff 0 (0 ppm), Formula C6H5Cl2N2O", "198.94617": "Theoretical m/z 198.946044, Mass diff 0 (0.63 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-5H]+, Rule of HR True", "200.96233": "Theoretical m/z 200.961694, Mass diff 0.001 (3.16 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-3H]+, Rule of HR True", "212.00275": "Theoretical m/z 212.00338, Mass diff 0 (0 ppm), Formula C10H8Cl2N", "213.9933": "Theoretical m/z 213.993326, Mass diff 0 (0.12 ppm), SMILES ClC=1C=C(Cl)C(=CC1N)NN=CC, Annotation [C8H9Cl2N3-3H]+, Rule of HR True", "218.9523": "Theoretical m/z 218.952821, Mass diff 0 (0 ppm), Formula C7H2Cl2FN2O", "221.02235": "Theoretical m/z 221.023013, Mass diff 0 (0 ppm), Formula C9H6ClN4O", "222.03113": "Theoretical m/z 222.031494, Mass diff 0 (0 ppm), Formula C9H5FN3O3", "223.03876": "Theoretical m/z 223.039806, Mass diff 0 (0 ppm), Formula C6H9ClFN4O2", "226.96516": "Theoretical m/z 226.965973, Mass diff 0 (0 ppm), Formula C8HClFN2O3", "232.00861": "Theoretical m/z 232.008921, Mass diff 0 (0 ppm), Formula C8H5ClF2N3O", "245.96388": "Theoretical m/z 245.964863, Mass diff 0 (0 ppm), Formula C5H4Cl2F2N3O2", "246.97118": "Theoretical m/z 246.972201, Mass diff 0 (0 ppm), Formula C8H2ClF2N2O3", "256.99966": "Theoretical m/z 256.999134, Mass diff 0.001 (2.05 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O-H]+, Rule of HR True", "258.00772": "Theoretical m/z 258.006959, Mass diff 0.001 (2.95 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O]+, Rule of HR False", "271.01935": "Theoretical m/z 271.019281, Mass diff 0 (0.26 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-3H]+, Rule of HR True", "273.035": "Theoretical m/z 273.034931, Mass diff 0 (0.25 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-H]+, Rule of HR True", "279.98544": "Theoretical m/z 279.98506, Mass diff 0 (1.36 ppm), SMILES O=C1N(N=CN1C(F)F)C2=CC=C(Cl)C=C2Cl, Annotation [C9H5Cl2F2N3O+H]+, Rule of HR True", "286.99054": "Theoretical m/z 286.989709, Mass diff 0.001 (2.89 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-3H]+, Rule of HR True", "287.99789": "Theoretical m/z 287.997534, Mass diff 0 (1.24 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-2H]+, Rule of HR False", "289.03033": "Theoretical m/z 289.030385, Mass diff 0 (0 ppm), Formula C10H8ClF2N4O2", "306.99692": "Theoretical m/z 306.99596, Mass diff 0.001 (3.13 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H8Cl2F2N4O-H]+, Rule of HR True", "336.99271": "Theoretical m/z 336.992353, Mass diff 0 (1.06 ppm), SMILES O=C1NC(=NN1C2=CC(NS(=O)(=O)C)=C(Cl)C=C2Cl)C, Annotation [C10H10Cl2N4O3S+H]+, Rule of HR True"}, "num_peaks": "48", "compound_name": "Sulfentrazone", "retention_time": 4.825635, "precursor_mz": 386.99, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.03084, 36986.0], [109.9793, 24541.0], [111.99506, 13105.0], [127.99009, 18850.0], [136.99023, 73690.0], [139.00583, 127950.0], [145.95616, 142592.0], [146.00066, 61013.0], [146.96414, 17631.0], [149.04001, 58665.0], [155.00107, 516575.0], [157.95639, 179021.0], [163.96677, 638082.0], [172.96719, 294246.0], [173.50693, 15383.0], [173.95125, 25670.0], [173.97466, 222766.0], [175.96661, 26415.0], [178.01723, 464585.0], [180.03255, 13838.0], [182.01176, 108423.0], [186.98276, 774653.0], [190.97755, 43534.0], [198.94617, 336099.0], [200.96233, 30494.0], [212.00275, 22753.0], [213.9933, 128858.0], [218.9523, 26640.0], [221.02235, 12118.0], [222.03113, 12834.0], [223.03876, 132014.0], [226.96516, 14865.0], [232.00861, 308335.0], [245.96388, 122236.0], [246.97118, 31675.0], [256.99966, 41655.0], [258.00772, 138182.0], [271.01935, 68960.0], [272.02798, 110904.0], [273.035, 1123625.0], [274.04276, 16257.0], [279.98544, 298347.0], [286.99054, 64325.0], [287.99789, 19349.0], [289.03033, 15241.0], [306.99692, 72556.0], [308.00412, 68794.0], [336.99271, 19232.0]]}, {"scannumber": "2407", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5S", "inchikey": "IROINLKCQGIITA-UHFFFAOYSA-N", "smiles": "CCN=c1nc([nH]c(n1)SC)NC(C)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "91.03273": "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True", "102.03746": "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "113.0825": "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True", "116.0279": "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CN=C(SC)N, Annotation [C3H7N3S-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True", "144.05917": "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N(C=NCC)=C(SC)N, Annotation [C5H11N3S-H]+, Rule of HR True", "158.04646": "Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5", "158.04967": "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N1)N, Annotation [C4H7N5S+H]+, Rule of HR True", "186.08095": "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=1C(N=C(N)NC1SC)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True", "200.09659": "Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(S)NC(=N1)NC(C)(C)C, Annotation [C7H13N5S+H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Terbutryn", "retention_time": 4.990861, "precursor_mz": 242.1439, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 4457818.0], [91.03273, 8009682.0], [96.05572, 6069758.0], [102.03746, 367626.0], [110.04619, 4165152.0], [110.0716, 444450.0], [113.0825, 1093208.0], [116.0279, 11189147.0], [138.07761, 4951850.0], [144.05917, 3781341.0], [158.04646, 408855.0], [158.04967, 34215304.0], [173.50693, 425480.0], [186.08095, 16656961.0], [200.09659, 2036050.0]]}, {"scannumber": "1232", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H7N3S", "inchikey": "WJCNZQLZVWNLKY-UHFFFAOYSA-N", "smiles": "c1scc(n1)c1nc2c([nH]1)cccc2", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "131.06062": "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True", "143.06068": "Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True", "158.07153": "Theoretical m/z 158.071277, Mass diff 0 (1.6 ppm), SMILES N(=C)CC1=NC=2C=CC=CC2N1, Annotation [C9H9N3-H]+, Rule of HR True", "170.07179": "Theoretical m/z 170.071277, Mass diff 0.001 (3.01 ppm), SMILES N(=C)C(=C)C1=NC=2C=CC=CC2N1, Annotation [C10H9N3-H]+, Rule of HR True", "175.03255": "Theoretical m/z 175.032444, Mass diff 0 (0.61 ppm), SMILES SC=CC1=NC=2C=CC=CC2N1, Annotation [C9H8N2S-H]+, Rule of HR True", "202.04396": "Theoretical m/z 202.043348, Mass diff 0.001 (3.03 ppm), SMILES N1=CSC=C1C2=NC3=CC=CC=C3N2, Annotation [C10H7N3S+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Thiabendazole", "retention_time": 2.44406, "precursor_mz": 202.0437, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.0498, 482307.0], [131.06062, 3699935.0], [143.06068, 408061.0], [158.07153, 301732.0], [170.07179, 139529.0], [175.03255, 9873992.0], [202.04396, 3731232.0]]}, {"scannumber": "1685", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H9N4ClS", "inchikey": "HOKKPVIRMVDYPB-UHFFFAOYSA-N", "smiles": "N#CN=C1SCCN1Cc1ccc(nc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"90.03403": "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-3H]+, Rule of HR True", "91.04182": "Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-2H]+, Rule of HR False", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "126.01085": "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True"}, "num_peaks": "6", "compound_name": "Thiacloprid", "retention_time": 4.159843, "precursor_mz": 253.0315, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.03403, 1177314.0], [91.04182, 256154.0], [98.99973, 1052050.0], [108.0446, 146293.0], [126.01085, 11655971.0], [144.02113, 633179.0]]}, {"scannumber": "1108", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H10N5O3ClS", "inchikey": "NWWZPOKUUAIXIW-UHFFFAOYSA-N", "smiles": "CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"131.96729": "Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True", "174.9729": "Theoretical m/z 174.972741, Mass diff 0 (0.91 ppm), SMILES ClC1=NC=C(S1)CNCO, Annotation [C5H7ClN2OS-3H]+, Rule of HR True", "181.0547": "Theoretical m/z 181.054792, Mass diff 0 (0 ppm), Formula C7H9N4S", "211.06477": "Theoretical m/z 211.064808, Mass diff 0 (0.18 ppm), SMILES N=C1N(C)COCN1CC=2SC=NC2, Annotation [C8H12N4OS-H]+, Rule of HR True", "245.02655": "Theoretical m/z 245.025837, Mass diff 0.001 (2.91 ppm), SMILES ClC1=NC=C(S1)CN2C(=N)N(C)COC2, Annotation [C8H11ClN4OS-H]+, Rule of HR True", "248.02554": "Theoretical m/z 248.02605, Mass diff 0 (0 ppm), Formula C8H11ClN3O2S", "292.02722": "Theoretical m/z 292.026564, Mass diff 0.001 (2.25 ppm), SMILES O=N(=O)N=C1N(C)COCN1CC=2SC(Cl)=NC2, Annotation [C8H10ClN5O3S+H]+, Rule of HR True"}, "num_peaks": "10", "compound_name": "Thiamethoxam", "retention_time": 2.35524, "precursor_mz": 292.0273, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[131.96729, 856494.0], [174.9729, 61417.0], [180.04681, 65222.0], [181.0547, 129376.0], [210.05699, 499700.0], [211.06477, 3262623.0], [245.02655, 33196.0], [246.0343, 359117.0], [248.02554, 112237.0], [292.02722, 584625.0]]}, {"scannumber": "2638", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H7N3S", "inchikey": "DQJCHOQLCLEDLL-UHFFFAOYSA-N", "smiles": "Cc1cccc2c1n1cnnc1s2", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.0498": "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N", "109.01101": "Theoretical m/z 109.010646, Mass diff 0 (3.33 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True", "119.06059": "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2", "129.04501": "Theoretical m/z 129.044723, Mass diff 0 (2.23 ppm), SMILES N=CNC=1C=CC=CC1C, Annotation [C8H10N2-5H]+, Rule of HR True", "130.04021": "Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3", "136.02161": "Theoretical m/z 136.021549, Mass diff 0 (0.45 ppm), SMILES S1C=2C=CC=CC2NC1, Annotation [C7H7NS-H]+, Rule of HR True", "137.01691": "Theoretical m/z 137.017344, Mass diff 0 (0 ppm), Formula C6H5N2S", "163.03258": "Theoretical m/z 163.032444, Mass diff 0 (0.84 ppm), SMILES N=C1SC2=CC=CC(=C2N1)C, Annotation [C8H8N2S-H]+, Rule of HR True", "190.04391": "Theoretical m/z 190.043348, Mass diff 0.001 (2.96 ppm), SMILES N=1N=C2SC3=CC=CC(=C3N2C1)C, Annotation [C9H7N3S+H]+, Rule of HR True"}, "num_peaks": "10", "compound_name": "Tricyclazole", "retention_time": 5.514598, "precursor_mz": 190.0439, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.0498, 1103195.0], [109.01101, 3220386.0], [119.06059, 619856.0], [127.02138, 192273.0], [129.04501, 178061.0], [130.04021, 316945.0], [136.02161, 16492967.0], [137.01691, 212259.0], [163.03258, 14491751.0], [190.04391, 4390148.0]]}, {"scannumber": "2801", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12N2OCl2", "inchikey": "NHOWDZOIZKMVAI-KRWDZBQOSA-N", "smiles": "Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"129.01041": "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00581": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "140.02657": "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN", "149.01559": "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True", "156.06877": "Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2", "157.07619": "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2", "164.0265": "Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True", "165.07053": "Theoretical m/z 165.070425, Mass diff -0.001 (0 ppm), Formula C13H9", "178.07843": "Theoretical m/z 178.07825, Mass diff -0.001 (0 ppm), Formula C14H10", "183.0555": "Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True", "185.07138": "Theoretical m/z 185.070942, Mass diff 0 (2.37 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-H]+, Rule of HR True", "189.07033": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "192.02161": "Theoretical m/z 192.021066, Mass diff 0.001 (2.83 ppm), SMILES ClC=1C=CC=CC1C(O)C(=C)C=N, Annotation [C10H10ClNO-3H]+, Rule of HR True", "192.04518": "Theoretical m/z 192.044882, Mass diff 0 (1.55 ppm), SMILES ClC=1C=CC=CC1CCC=NC=N, Annotation [C10H11ClN2-2H]+, Rule of HR False", "199.0313": "Theoretical m/z 199.030908, Mass diff 0 (1.97 ppm), SMILES ClC=1C=CC=CC1CC=2C=CC=CC2, Annotation [C13H11Cl-3H]+, Rule of HR True", "204.08092": "Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N", "205.06487": "Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O", "206.07339": "Theoretical m/z 206.073652, Mass diff 0 (0 ppm), Formula C12H13ClN", "216.08105": "Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N", "217.06558": "Theoretical m/z 217.06534, Mass diff -0.001 (0 ppm), Formula C16H9O", "219.0323": "Theoretical m/z 219.031971, Mass diff 0 (1.5 ppm), SMILES ClC=1C=CC=CC1C(O)C=2C=NC=NC2, Annotation [C11H9ClN2O-H]+, Rule of HR True", "223.03162": "Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True", "225.04663": "Theoretical m/z 225.046548, Mass diff 0 (0.36 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-3H]+, Rule of HR True", "231.0923": "Theoretical m/z 231.092223, Mass diff -0.001 (0 ppm), Formula C16H11N2", "232.07594": "Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO", "232.99239": "Theoretical m/z 232.991937, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-3H]+, Rule of HR True", "235.00783": "Theoretical m/z 235.007587, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True", "238.04195": "Theoretical m/z 238.041808, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-5H]+, Rule of HR True", "240.05751": "Theoretical m/z 240.057458, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-3H]+, Rule of HR True", "241.04176": "Theoretical m/z 241.041467, Mass diff 0 (1.22 ppm), SMILES ClC=1C=CC=CC1C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13ClO-3H]+, Rule of HR True", "243.09258": "Theoretical m/z 243.091668, Mass diff 0.001 (3.75 ppm), SMILES N=1C=NC=C(C1)C(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2-3H]+, Rule of HR True", "250.04214": "Theoretical m/z 250.041808, Mass diff 0 (1.33 ppm), SMILES ClC=1C=CC=CC1C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClN-5H]+, Rule of HR True", "251.0031": "Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10Cl2O-H]+, Rule of HR True", "251.02657": "Theoretical m/z 251.026368, Mass diff -0.001 (0 ppm), Formula C16H8ClO", "252.03401": "Theoretical m/z 252.033647, Mass diff 0 (1.44 ppm), SMILES ClC=1C=CC=CC1C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15ClO-6H]+, Rule of HR False", "259.00827": "Theoretical m/z 259.007593, Mass diff 0.001 (2.62 ppm), SMILES ClC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12Cl2-3H]+, Rule of HR True", "259.08661": "Theoretical m/z 259.086603, Mass diff 0 (0.03 ppm), SMILES OC(C=1C=NC=NC1)(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2O-3H]+, Rule of HR True", "266.03717": "Theoretical m/z 266.036712, Mass diff 0 (1.72 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-5H]+, Rule of HR True", "267.04504": "Theoretical m/z 267.044537, Mass diff 0 (1.88 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-4H]+, Rule of HR False", "267.06848": "Theoretical m/z 267.068353, Mass diff 0 (0.48 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15ClN2-3H]+, Rule of HR True", "268.05276": "Theoretical m/z 268.052362, Mass diff 0 (1.49 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-3H]+, Rule of HR True", "276.03445": "Theoretical m/z 276.034137, Mass diff 0 (1.13 ppm), SMILES ClC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13Cl2N-H]+, Rule of HR True", "277.0527": "Theoretical m/z 277.052698, Mass diff 0 (0.01 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-3H]+, Rule of HR True", "279.06857": "Theoretical m/z 279.068348, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-H]+, Rule of HR True"}, "num_peaks": "60", "compound_name": "Fenarimol", "retention_time": 6.876775, "precursor_mz": 331.0412, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[129.01041, 62692.0], [138.99483, 4713270.0], [139.00581, 348352.0], [140.02657, 87193.0], [149.01559, 101793.0], [156.06877, 160067.0], [157.07619, 145321.0], [160.97346, 447898.0], [161.97681, 363570.0], [164.0265, 120667.0], [165.07053, 109460.0], [178.07843, 118150.0], [183.0555, 74353.0], [184.06332, 56066.0], [185.07138, 63091.0], [189.07033, 2498508.0], [192.02161, 92048.0], [192.04518, 47251.0], [199.0313, 150848.0], [200.03886, 96007.0], [203.07297, 92058.0], [204.08092, 678200.0], [205.06487, 253030.0], [205.08929, 197254.0], [206.07339, 64967.0], [212.03918, 81877.0], [216.08105, 187436.0], [217.06558, 157687.0], [219.0323, 135275.0], [220.0406, 48463.0], [223.03162, 1274143.0], [224.03886, 340107.0], [225.04663, 54849.0], [231.0923, 53552.0], [232.07594, 380360.0], [232.09967, 52199.0], [232.99239, 244669.0], [233.08405, 997290.0], [235.00783, 124586.0], [238.04195, 729158.0], [240.05751, 690775.0], [241.04176, 517674.0], [241.06586, 115853.0], [242.08463, 143951.0], [243.09258, 198185.0], [250.04214, 378960.0], [251.0031, 434485.0], [251.02657, 76166.0], [251.05006, 585923.0], [252.03401, 1565574.0], [259.00827, 2379846.0], [259.08661, 47950.0], [266.03717, 318342.0], [267.04504, 216878.0], [267.06848, 215642.0], [268.05276, 3869425.0], [276.03445, 91579.0], [277.0527, 143152.0], [278.06161, 515869.0], [279.06857, 114232.0]]}, {"scannumber": "3202", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H17N4Cl", "inchikey": "RQDJADAKIFFEKQ-IBGZPJMESA-N", "smiles": "N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "139.0309": "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True", "155.06064": "Theoretical m/z 155.060378, Mass diff 0 (1.69 ppm), SMILES N#CC(C=1C=CC=CC1)(C)CN, Annotation [C10H12N2-5H]+, Rule of HR True", "163.0309": "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl"}, "num_peaks": "9", "compound_name": "Fenbuconazole", "retention_time": 7.045859, "precursor_mz": 337.1223, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 491858.0], [91.05441, 1708709.0], [103.05439, 763259.0], [125.01532, 31583906.0], [128.062, 614101.0], [129.07021, 1018109.0], [139.0309, 716816.0], [155.06064, 335216.0], [163.0309, 736285.0]]}, {"scannumber": "3422", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H8N5OCl2F", "inchikey": "IJJVMEJXYNJXOJ-UHFFFAOYSA-N", "smiles": "Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"108.02471": "Theoretical m/z 108.0244, Mass diff 0 (2.87 ppm), SMILES FC1=CC=C(N)C=C1, Annotation [C6H6FN-3H]+, Rule of HR True", "123.99523": "Theoretical m/z 123.994851, Mass diff 0 (3.05 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True", "126.03514": "Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO", "158.97679": "Theoretical m/z 158.976831, Mass diff -0.001 (0 ppm), Formula C7H5Cl2", "163.03033": "Theoretical m/z 163.030216, Mass diff 0 (0.7 ppm), SMILES O=C1NC=NC=2C=CC(F)=CC12, Annotation [C8H5FN2O-H]+, Rule of HR True", "181.04097": "Theoretical m/z 181.040188, Mass diff -0.001 (0 ppm), Formula C11H5N2O", "243.01224": "Theoretical m/z 243.012529, Mass diff 0 (0 ppm), Formula C13H5ClFN2", "244.01985": "Theoretical m/z 244.019867, Mass diff -0.001 (0 ppm), Formula C16H3FNO", "251.97818": "Theoretical m/z 251.978308, Mass diff 0 (0 ppm), Formula C12H5Cl2FN", "272.01474": "Theoretical m/z 272.014716, Mass diff 0 (0.09 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3, Annotation [C14H8ClFN2O-2H]+, Rule of HR False", "278.98978": "Theoretical m/z 278.988672, Mass diff 0.001 (3.97 ppm), SMILES FC1=CC=C(N=CNC2=CC=C(Cl)C=C2Cl)C=C1, Annotation [C13H9Cl2FN2-3H]+, Rule of HR True", "279.97287": "Theoretical m/z 279.97268, Mass diff 0 (0.68 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1Cl)C=2C=CC=C(F)C2, Annotation [C13H8Cl2FNO-3H]+, Rule of HR True", "306.98392": "Theoretical m/z 306.98357, Mass diff 0 (1.14 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3Cl, Annotation [C14H7Cl2FN2O-H]+, Rule of HR True", "313.02911": "Theoretical m/z 313.02868, Mass diff 0 (1.37 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3, Annotation [C15H10ClFN4O-3H]+, Rule of HR True", "331.97888": "Theoretical m/z 331.978825, Mass diff 0 (0.16 ppm), SMILES O=C(C=1C=CC=C(F)C1)N(C2=CC=C(Cl)C=C2Cl)CNC=N, Annotation [C15H12Cl2FN3O-7H]+, Rule of HR True", "349.00613": "Theoretical m/z 349.005359, Mass diff 0.001 (2.21 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3Cl, Annotation [C15H9Cl2FN4O-H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Fluquinconazole", "retention_time": 7.093534, "precursor_mz": 376.0173, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[108.02471, 848273.0], [123.99523, 983397.0], [126.03514, 85852.0], [158.97679, 294325.0], [163.03033, 1264696.0], [181.04097, 120423.0], [195.05714, 105799.0], [243.01224, 134077.0], [244.01985, 783328.0], [251.97818, 94741.0], [272.01474, 3792436.0], [278.98978, 1325774.0], [279.97287, 100928.0], [287.02576, 171499.0], [306.98392, 7738432.0], [313.02911, 148350.0], [314.03632, 96754.0], [324.99539, 291864.0], [331.97888, 91552.0], [339.01056, 449848.0], [349.00613, 731296.0], [349.98984, 271485.0]]}, {"scannumber": "1408", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H13N3OF2", "inchikey": "JWUCHKBSVLQQCO-INIZCTEOSA-N", "smiles": "Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"109.04492": "Theoretical m/z 109.044803, Mass diff 0 (1.07 ppm), SMILES FC=1C=CC=CC1C, Annotation [C7H7F-H]+, Rule of HR True", "113.03991": "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO", "123.02419": "Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC=1C=CC=CC1CO, Annotation [C7H7FO-3H]+, Rule of HR True", "137.03973": "Theoretical m/z 137.039728, Mass diff 0 (0.02 ppm), SMILES FC=1C=CC=CC1C(O)C, Annotation [C8H9FO-3H]+, Rule of HR True", "165.06996": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "194.05283": "Theoretical m/z 194.052629, Mass diff 0 (1.03 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-6H]+, Rule of HR False", "195.06081": "Theoretical m/z 195.060454, Mass diff 0 (1.82 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-5H]+, Rule of HR True", "215.0668": "Theoretical m/z 215.06669, Mass diff 0 (0.51 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2F)C, Annotation [C14H12F2-3H]+, Rule of HR True"}, "num_peaks": "11", "compound_name": "Flutriafol", "retention_time": 5.240544, "precursor_mz": 302.1111, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[109.04492, 5549990.0], [113.03991, 603136.0], [123.02199, 197823.0], [123.02419, 14667272.0], [123.03517, 2231147.0], [137.03973, 187845.0], [165.06996, 216662.0], [194.05283, 196543.0], [195.06081, 577107.0], [214.05884, 311976.0], [215.0668, 353163.0]]}, {"scannumber": "1202", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H8N2O", "inchikey": "UYJUZNLFJAWNEZ-UHFFFAOYSA-N", "smiles": "c1coc(c1)c1nc2c([nH]1)cccc2", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "118.05279": "Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2]+, Rule of HR False", "119.06059": "Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2+H]+, Rule of HR True", "128.04956": "Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True", "129.04501": "Theoretical m/z 129.044717, Mass diff 0 (2.27 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-3H]+, Rule of HR True", "129.05762": "Theoretical m/z 129.057303, Mass diff 0 (2.46 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-2H]+, Rule of HR False", "130.06528": "Theoretical m/z 130.065128, Mass diff 0 (1.17 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-H]+, Rule of HR True", "131.06062": "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True", "143.06068": "Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True", "155.06064": "Theoretical m/z 155.060373, Mass diff 0 (1.72 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-3H]+, Rule of HR True", "156.06877": "Theoretical m/z 156.068198, Mass diff 0.001 (3.67 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-2H]+, Rule of HR False", "157.07619": "Theoretical m/z 157.076023, Mass diff 0 (1.06 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-H]+, Rule of HR True", "185.0714": "Theoretical m/z 185.070936, Mass diff 0 (2.51 ppm), SMILES N=1C=2C=CC=CC2NC1C=3OC=CC3, Annotation [C11H8N2O+H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Fuberidazole", "retention_time": 2.456748, "precursor_mz": 185.0715, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.0498, 2714348.0], [103.05439, 924742.0], [118.05279, 1356359.0], [119.06059, 1561269.0], [128.04956, 416024.0], [129.04501, 934098.0], [129.05762, 1711080.0], [130.06528, 5627980.0], [131.06062, 2006719.0], [142.05298, 1703655.0], [143.06068, 769483.0], [155.06064, 2222038.0], [156.06877, 35950644.0], [157.07619, 39653584.0], [185.0714, 6790632.0]]}, {"scannumber": "1619", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H18N3OCl", "inchikey": "UFNOUKDBUJZYDE-UHFFFAOYSA-N", "smiles": "CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03882": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00581": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"}, "num_peaks": "4", "compound_name": "Cyproconazole_1", "retention_time": 6.138374, "precursor_mz": 292.122, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 111896.0], [125.01532, 6537308.0], [138.99483, 329090.0], [139.00581, 166501.0]]}, {"scannumber": "1786", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H18N3OCl", "inchikey": "UFNOUKDBUJZYDE-UHFFFAOYSA-N", "smiles": "CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03882": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00581": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"}, "num_peaks": "4", "compound_name": "Cyproconazole_2", "retention_time": 6.36811, "precursor_mz": 292.1225, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 144933.0], [125.01532, 8553550.0], [138.99483, 403028.0], [139.00581, 198856.0]]}, {"scannumber": "2657", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H19N3OCl2", "inchikey": "URDNHJIVMYZFRT-UHFFFAOYSA-N", "smiles": "Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"122.99965": "Theoretical m/z 122.999605, Mass diff 0 (0.37 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "158.97626": "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "172.9556": "Theoretical m/z 172.956095, Mass diff 0 (0 ppm), Formula C7H3Cl2O", "172.99223": "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True", "174.97104": "Theoretical m/z 174.971745, Mass diff 0 (0 ppm), Formula C7H5Cl2O", "186.97108": "Theoretical m/z 186.971745, Mass diff 0 (0 ppm), Formula C8H5Cl2O", "199.00793": "Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2"}, "num_peaks": "11", "compound_name": "Diclobutrazol", "retention_time": 6.830443, "precursor_mz": 328.0983, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[122.99965, 485826.0], [125.01532, 529574.0], [137.01562, 496542.0], [158.97626, 45675696.0], [164.03891, 599051.0], [172.9556, 1689517.0], [172.99223, 1044544.0], [174.97104, 486149.0], [186.97108, 498843.0], [190.96622, 746907.0], [199.00793, 579087.0]]}, {"scannumber": "4342", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H17N3O3Cl2", "inchikey": "BQYJATMQXGBDHF-UHFFFAOYSA-N", "smiles": "CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "139.00626": "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2", "141.01048": "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO", "153.07042": "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9", "181.06517": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "187.03149": "Theoretical m/z 187.031453, Mass diff -0.001 (0 ppm), Formula C12H8Cl", "215.02702": "Theoretical m/z 215.026368, Mass diff -0.001 (0 ppm), Formula C13H8ClO", "216.03418": "Theoretical m/z 216.03468, Mass diff 0 (0 ppm), Formula C10H12Cl2N", "223.00838": "Theoretical m/z 223.008131, Mass diff -0.001 (0 ppm), Formula C12H9Cl2", "251.0031": "Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)C)C=C1, Annotation [C13H10Cl2O-H]+, Rule of HR True", "264.98291": "Theoretical m/z 264.981775, Mass diff 0.001 (4.28 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)CO)C=C1, Annotation [C13H10Cl2O2-3H]+, Rule of HR True"}, "num_peaks": "13", "compound_name": "Difenoconazole", "retention_time": 7.351549, "precursor_mz": 406.0727, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[129.07021, 341601.0], [139.00626, 338485.0], [141.01048, 334473.0], [152.06247, 924840.0], [153.07042, 500230.0], [181.06517, 598188.0], [187.03149, 1315167.0], [188.03915, 3752594.0], [215.02702, 454036.0], [216.03418, 363614.0], [223.00838, 2665156.0], [251.0031, 32513990.0], [264.98291, 3756956.0]]}, {"scannumber": "3119", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H17N3OCl2", "inchikey": "FBOUIAKEJMZPQG-CQSZACIVSA-N", "smiles": "Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"87.0807": "Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True", "110.0716": "Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=1C=NN(C1)C(=C)C, Annotation [C5H7N3+H]+, Rule of HR True", "123.00002": "Theoretical m/z 122.999605, Mass diff 0 (3.38 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "141.07028": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "143.08594": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "145.0649": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "148.08749": "Theoretical m/z 148.086923, Mass diff 0.001 (3.83 ppm), SMILES N=1C=NN(C1)C(=C)CC(C)C, Annotation [C8H13N3-3H]+, Rule of HR True", "153.07042": "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9", "158.97679": "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "165.01022": "Theoretical m/z 165.010717, Mass diff 0 (0 ppm), Formula C9H6ClO", "166.0183": "Theoretical m/z 166.01903, Mass diff 0 (0 ppm), Formula C6H10Cl2N", "169.10155": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", "170.97658": "Theoretical m/z 170.976276, Mass diff 0 (1.78 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2-H]+, Rule of HR True", "172.95621": "Theoretical m/z 172.956095, Mass diff -0.001 (0 ppm), Formula C7H3Cl2O", "172.96719": "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2", "172.99223": "Theoretical m/z 172.991926, Mass diff 0 (1.76 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2+H]+, Rule of HR True", "175.0313": "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl", "179.02609": "Theoretical m/z 179.026368, Mass diff 0 (0 ppm), Formula C10H8ClO", "180.03384": "Theoretical m/z 180.03468, Mass diff 0 (0 ppm), Formula C7H12Cl2N", "182.07175": "Theoretical m/z 182.071822, Mass diff 0 (0 ppm), Formula C11H8N3", "182.97643": "Theoretical m/z 182.976281, Mass diff 0 (0.81 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-3H]+, Rule of HR True", "184.99236": "Theoretical m/z 184.991932, Mass diff 0 (2.32 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-H]+, Rule of HR True", "185.98766": "Theoretical m/z 185.987186, Mass diff 0 (2.55 ppm), SMILES ClC1=CC=C(C=CN)C(Cl)=C1, Annotation [C8H7Cl2N-H]+, Rule of HR True", "189.0215": "Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2", "189.04662": "Theoretical m/z 189.047103, Mass diff 0 (0 ppm), Formula C12H10Cl", "190.02985": "Theoretical m/z 190.029289, Mass diff -0.001 (0 ppm), Formula C13H4NO", "191.02502": "Theoretical m/z 191.024538, Mass diff -0.001 (0 ppm), Formula C12H3N2O", "193.04185": "Theoretical m/z 193.042018, Mass diff 0 (0 ppm), Formula C11H10ClO", "196.99208": "Theoretical m/z 196.992481, Mass diff 0 (0 ppm), Formula C10H7Cl2", "203.03725": "Theoretical m/z 203.037601, Mass diff 0 (0 ppm), Formula C11H8ClN2", "203.06287": "Theoretical m/z 203.062209, Mass diff 0.001 (3.25 ppm), SMILES ClC=1C=CC=CC1C=CCC(C)(C)C, Annotation [C13H17Cl-5H]+, Rule of HR True", "205.01678": "Theoretical m/z 205.016865, Mass diff 0 (0 ppm), Formula C10H6ClN2O", "207.0574": "Theoretical m/z 207.057668, Mass diff 0 (0 ppm), Formula C12H12ClO", "216.03247": "Theoretical m/z 216.032297, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-3H]+, Rule of HR True", "217.0407": "Theoretical m/z 217.040122, Mass diff 0.001 (2.67 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-2H]+, Rule of HR False", "230.04839": "Theoretical m/z 230.0485, Mass diff 0 (0 ppm), Formula C12H9ClN3", "234.04297": "Theoretical m/z 234.042865, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)CO, Annotation [C11H10ClN3O-H]+, Rule of HR True", "240.0096": "Theoretical m/z 240.008985, Mass diff 0.001 (2.56 ppm), SMILES ClC1=CC=C(C=CN2N=CN=C2)C(Cl)=C1, Annotation [C10H7Cl2N3+H]+, Rule of HR True", "252.00932": "Theoretical m/z 252.008976, Mass diff 0 (1.37 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)C)C(Cl)=C1, Annotation [C11H9Cl2N3-H]+, Rule of HR True", "264.0097": "Theoretical m/z 264.009528, Mass diff -0.001 (0 ppm), Formula C12H8Cl2N3", "270.01987": "Theoretical m/z 270.019545, Mass diff 0 (1.21 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CO)C(Cl)=C1, Annotation [C11H9Cl2N3O+H]+, Rule of HR True", "278.02554": "Theoretical m/z 278.024621, Mass diff 0.001 (3.3 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CCC)C(Cl)=C1, Annotation [C13H13Cl2N3-3H]+, Rule of HR True"}, "num_peaks": "52", "compound_name": "Diniconazole", "retention_time": 6.999194, "precursor_mz": 326.0832, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[87.0807, 115189.0], [110.0716, 52760.0], [123.00002, 65949.0], [136.00755, 116731.0], [137.01562, 125799.0], [141.07028, 87788.0], [143.08594, 53581.0], [145.0649, 52799.0], [148.08749, 54447.0], [150.02344, 61653.0], [153.07042, 57255.0], [154.07816, 75541.0], [158.97679, 4013011.0], [162.0233, 223821.0], [164.03891, 43958.0], [165.01022, 141964.0], [166.0183, 79777.0], [169.10155, 324107.0], [170.97658, 348553.0], [172.95621, 929271.0], [172.96719, 160833.0], [172.99223, 196389.0], [175.0313, 83110.0], [176.03931, 389366.0], [179.02609, 125863.0], [180.03384, 98155.0], [182.07175, 55824.0], [182.97643, 126111.0], [184.99236, 46623.0], [185.98766, 43685.0], [189.0215, 81465.0], [189.04662, 463062.0], [190.02985, 105876.0], [191.02502, 124599.0], [193.04185, 237565.0], [196.99208, 133380.0], [203.03725, 47288.0], [203.06287, 40626.0], [204.07076, 337511.0], [205.01678, 42726.0], [207.0574, 131489.0], [209.9998, 62865.0], [216.03247, 187324.0], [217.0407, 287524.0], [224.01547, 69804.0], [230.04839, 54464.0], [234.04297, 67828.0], [240.0096, 86885.0], [252.00932, 126391.0], [264.0097, 43206.0], [270.01987, 48934.0], [278.02554, 102202.0]]}, {"scannumber": "3124", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H13N3OClF", "inchikey": "ZMYFCFLJBGAQRS-IAGOWNOFSA-N", "smiles": "Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05464": "Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "101.03878": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "113.01572": "Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "113.04023": "Theoretical m/z 113.040268, Mass diff -0.001 (0 ppm), Formula C6H6FO", "119.04978": "Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O", "121.04521": "Theoretical m/z 121.044809, Mass diff 0 (3.32 ppm), SMILES FC1=CC=C(C=C1)CC, Annotation [C8H9F-3H]+, Rule of HR True", "123.02455": "Theoretical m/z 123.024072, Mass diff 0 (3.89 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True", "129.04501": "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True", "141.01048": "Theoretical m/z 141.010166, Mass diff 0 (2.23 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Epoxiconazole", "retention_time": 6.999194, "precursor_mz": 330.0806, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05464, 783917.0], [101.03878, 454726.0], [113.01572, 623551.0], [113.04023, 604178.0], [119.04978, 1591248.0], [121.04307, 362239.0], [121.04521, 27069946.0], [123.02455, 5942544.0], [123.03517, 2030362.0], [129.04501, 7068444.0], [138.99483, 468356.0], [141.01048, 1219612.0]]}, {"scannumber": "2581", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H15N3O2Cl2", "inchikey": "DWRKFAJEBUWTQM-UHFFFAOYSA-N", "smiles": "CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"122.99965": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "125.01532": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "158.97626": "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "172.9556": "Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True", "172.99223": "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True", "174.97166": "Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True", "190.96622": "Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True", "199.00793": "Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2"}, "num_peaks": "10", "compound_name": "Etaconazole", "retention_time": 6.802904, "precursor_mz": 328.0626, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[122.99965, 480348.0], [125.01532, 599928.0], [137.01562, 455760.0], [158.97626, 39434140.0], [164.03891, 610435.0], [172.9556, 1469728.0], [172.99223, 970218.0], [174.97166, 597883.0], [190.96622, 527039.0], [199.00793, 567443.0]]}, {"scannumber": "1043", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H19N3O", "inchikey": "BBXXLROWFHWFQY-UHFFFAOYSA-N", "smiles": "CCCCc1c(O)nc(=NCC)[nH]c1C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"93.07027": "Theoretical m/z 93.069877, Mass diff 0 (4.23 ppm), SMILES C=C(C)CCCC, Annotation [C7H14-5H]+, Rule of HR True", "95.06072": "Theoretical m/z 95.060375, Mass diff 0 (3.63 ppm), SMILES N1=CC=C(NC1)C, Annotation [C5H8N2-H]+, Rule of HR True", "95.08585": "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True", "96.0446": "Theoretical m/z 96.044389, Mass diff 0 (2.2 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-3H]+, Rule of HR True", "97.03999": "Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True", "98.06031": "Theoretical m/z 98.060039, Mass diff 0 (2.76 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-H]+, Rule of HR True", "105.07019": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.07314": "Theoretical m/z 107.072949, Mass diff 0 (1.79 ppm), SMILES N=CC(=C)CCCC, Annotation [C7H13N-4H]+, Rule of HR False", "109.0761": "Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True", "110.06044": "Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES N=C(O)C(=CC)CC, Annotation [C6H11NO-3H]+, Rule of HR True", "110.0716": "Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=C1N=CC=C(N1)C, Annotation [C5H7N3+H]+, Rule of HR True", "110.09671": "Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True", "112.11221": "Theoretical m/z 112.112072, Mass diff 0 (1.23 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-H]+, Rule of HR True", "114.06642": "Theoretical m/z 114.066188, Mass diff 0 (2.03 ppm), SMILES OC=NC(=NCC)N, Annotation [C4H9N3O-H]+, Rule of HR True", "120.081": "Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True", "122.07138": "Theoretical m/z 122.07127, Mass diff 0 (0.9 ppm), SMILES N1=CC=C(NC1=NC)C, Annotation [C6H9N3-H]+, Rule of HR True", "122.09672": "Theoretical m/z 122.096422, Mass diff 0 (2.44 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True", "123.05569": "Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=NCNC(=C1C)C, Annotation [C6H10N2O-3H]+, Rule of HR True", "138.06627": "Theoretical m/z 138.066181, Mass diff 0 (0.65 ppm), SMILES OC1=NC(=NC)NC(=C1)C, Annotation [C6H9N3O-H]+, Rule of HR True", "140.10709": "Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True", "150.10286": "Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N=C1N=CC(=CN1)CCCC, Annotation [C8H13N3-H]+, Rule of HR True", "152.08211": "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True", "165.10242": "Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES N=CN=C(O)C(=CC)CCCC, Annotation [C9H16N2O-3H]+, Rule of HR True", "166.09755": "Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES N=C1N=C(O)C(=CN1)CCCC, Annotation [C8H13N3O-H]+, Rule of HR True", "182.12912": "Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True", "193.13402": "Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True", "210.15997": "Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True"}, "num_peaks": "32", "compound_name": "Ethirimol", "retention_time": 2.246086, "precursor_mz": 210.1608, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[93.07027, 325229.0], [95.06072, 869968.0], [95.08585, 891568.0], [96.0446, 781962.0], [97.03999, 1008744.0], [98.06031, 16588468.0], [105.07019, 215544.0], [107.07314, 1858556.0], [109.0761, 345145.0], [110.06044, 242964.0], [110.0716, 341679.0], [110.09671, 170712.0], [111.07922, 353713.0], [112.11221, 261603.0], [114.06642, 269861.0], [120.081, 391118.0], [122.07138, 761007.0], [122.08405, 230087.0], [122.09672, 693029.0], [123.05569, 456004.0], [124.06344, 347297.0], [138.06627, 3057256.0], [139.07446, 2046408.0], [140.10709, 14705233.0], [150.10286, 1256237.0], [152.08211, 570565.0], [165.10242, 2897067.0], [166.09755, 407251.0], [167.10577, 1091732.0], [182.12912, 2661313.0], [193.13402, 1554662.0], [210.15997, 2414378.0]]}, {"scannumber": "2543", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H17N3OCl2", "inchikey": "STMIIPIFODONDC-AWEZNQCLSA-N", "smiles": "CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"115.05463": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "123.00002": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "125.0157": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "129.01041": "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO", "139.00626": "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2", "146.97656": "Theoretical m/z 146.976286, Mass diff 0 (1.87 ppm), SMILES ClC1=CC=CC(Cl)=C1, Annotation [C6H4Cl2+H]+, Rule of HR True", "149.01559": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "153.01047": "Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO", "158.97679": "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "170.97658": "Theoretical m/z 170.976281, Mass diff 0 (1.75 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-3H]+, Rule of HR True", "172.99223": "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True", "174.97166": "Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True", "184.99236": "Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True", "188.98734": "Theoretical m/z 188.98685, Mass diff 0 (2.59 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-H]+, Rule of HR True"}, "num_peaks": "16", "compound_name": "Hexaconazole", "retention_time": 6.793731, "precursor_mz": 314.0833, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[115.05463, 149487.0], [123.00002, 104704.0], [125.0157, 1580755.0], [129.01041, 156034.0], [136.00755, 162737.0], [139.00626, 458884.0], [146.97656, 554008.0], [149.01559, 424582.0], [150.02344, 1003022.0], [153.01047, 351412.0], [158.97679, 7629371.0], [170.97658, 545468.0], [172.99223, 112377.0], [174.97166, 740773.0], [184.99236, 690533.0], [188.98734, 151249.0]]}, {"scannumber": "3476", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H24N3OCl", "inchikey": "QTYCMDBMOLSEAM-UHFFFAOYSA-N", "smiles": "CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "95.08585": "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCC(C)C, Annotation [C7H16-5H]+, Rule of HR True", "109.10148": "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC(C)C1CCCC1, Annotation [C8H16-3H]+, Rule of HR True", "115.05463": "Theoretical m/z 115.054229, Mass diff 0 (3.49 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True", "116.06245": "Theoretical m/z 116.062054, Mass diff 0 (3.41 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "128.06239": "Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False", "139.03134": "Theoretical m/z 139.030903, Mass diff 0 (3.15 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True", "149.01559": "Theoretical m/z 149.015258, Mass diff 0 (2.23 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-5H]+, Rule of HR True", "151.03107": "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True", "155.06064": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "163.0309": "Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True", "165.04663": "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True", "177.04655": "Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CCCCC, Annotation [C11H15Cl-5H]+, Rule of HR True", "191.06258": "Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)CC2CCCC2, Annotation [C12H15Cl-3H]+, Rule of HR True"}, "num_peaks": "18", "compound_name": "Ipconazole", "retention_time": 7.112235, "precursor_mz": 334.1694, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 79221.0], [95.08585, 152078.0], [109.10148, 351087.0], [115.05463, 110112.0], [116.06245, 125067.0], [125.01532, 7756546.0], [128.06239, 168573.0], [130.078, 83461.0], [139.03134, 219182.0], [142.07797, 176298.0], [149.01559, 120448.0], [151.03107, 544953.0], [155.06064, 99629.0], [156.09335, 164234.0], [163.0309, 672001.0], [165.04663, 173374.0], [177.04655, 269267.0], [191.06258, 291856.0]]}, {"scannumber": "3161", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H22N3OCl", "inchikey": "XWPZUHJBOLQNMN-UHFFFAOYSA-N", "smiles": "OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"95.08585": "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES CC1(C)CCCC1, Annotation [C7H14-3H]+, Rule of HR True", "107.08563": "Theoretical m/z 107.085525, Mass diff 0 (0.98 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-5H]+, Rule of HR True", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "128.06239": "Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False", "139.0309": "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True", "141.07028": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "151.03107": "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True", "163.0309": "Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True", "165.04663": "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True", "177.04655": "Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC(C)CC, Annotation [C11H15Cl-5H]+, Rule of HR True", "191.06258": "Theoretical m/z 191.062209, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CCCCCC, Annotation [C12H17Cl-5H]+, Rule of HR True"}, "num_peaks": "13", "compound_name": "Metconazole", "retention_time": 7.017605, "precursor_mz": 320.1538, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[95.08585, 468079.0], [107.08563, 155599.0], [125.01532, 7873925.0], [128.06239, 109318.0], [139.0309, 414801.0], [141.07028, 83342.0], [142.07797, 413140.0], [151.03107, 437268.0], [156.09335, 90865.0], [163.0309, 398692.0], [165.04663, 82686.0], [177.04655, 645875.0], [191.06258, 194319.0]]}, {"scannumber": "1883", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12N2OClF", "inchikey": "SAPGTCDSBGMXCD-KRWDZBQOSA-N", "smiles": "Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"113.03991": "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO", "123.02419": "Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True", "123.03554": "Theoretical m/z 123.035851, Mass diff 0 (0 ppm), Formula C6H4FN2", "128.04956": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", "129.01041": "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO", "133.0451": "Theoretical m/z 133.044809, Mass diff 0 (2.19 ppm), SMILES FC1=CC=C(C=C1)CC=C, Annotation [C9H9F-3H]+, Rule of HR True", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00581": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "140.02657": "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN", "146.06032": "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO", "148.05606": "Theoretical m/z 148.055703, Mass diff 0 (2.41 ppm), SMILES FC1=CC=C(C=C1)CCC=N, Annotation [C9H10FN-3H]+, Rule of HR True", "149.01559": "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True", "155.06064": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "156.06824": "Theoretical m/z 156.068748, Mass diff 0 (0 ppm), Formula C10H8N2", "157.07619": "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2", "164.0265": "Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True", "175.06673": "Theoretical m/z 175.066598, Mass diff 0 (0.75 ppm), SMILES FC1=CC=C(C=C1)CCC=NC=N, Annotation [C10H11FN2-3H]+, Rule of HR True", "176.05058": "Theoretical m/z 176.050622, Mass diff 0 (0.24 ppm), SMILES FC1=CC=C(C=C1)C(O)C(=C)C=N, Annotation [C10H10FNO-3H]+, Rule of HR True", "177.06996": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "183.0555": "Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True", "183.06081": "Theoretical m/z 183.060449, Mass diff 0 (1.97 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2, Annotation [C13H11F-3H]+, Rule of HR True", "197.07671": "Theoretical m/z 197.076104, Mass diff 0.001 (3.07 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)C, Annotation [C14H13F-3H]+, Rule of HR True", "203.0621": "Theoretical m/z 203.061512, Mass diff 0.001 (2.9 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=NC=NC2, Annotation [C11H9FN2O-H]+, Rule of HR True", "204.08092": "Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N", "205.06487": "Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O", "207.06059": "Theoretical m/z 207.060454, Mass diff 0 (0.65 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-5H]+, Rule of HR True", "209.07669": "Theoretical m/z 209.076104, Mass diff 0.001 (2.8 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-3H]+, Rule of HR True", "217.0218": "Theoretical m/z 217.021478, Mass diff 0 (1.48 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-3H]+, Rule of HR True", "219.03754": "Theoretical m/z 219.037128, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-H]+, Rule of HR True", "222.07198": "Theoretical m/z 222.071349, Mass diff 0.001 (2.84 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-5H]+, Rule of HR True", "223.03162": "Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True", "224.08748": "Theoretical m/z 224.086999, Mass diff 0 (2.15 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-3H]+, Rule of HR True", "225.07111": "Theoretical m/z 225.071023, Mass diff 0 (0.39 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13FO-3H]+, Rule of HR True", "231.03761": "Theoretical m/z 231.037134, Mass diff 0 (2.06 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)C, Annotation [C14H12ClF-3H]+, Rule of HR True", "232.07594": "Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO", "234.07179": "Theoretical m/z 234.071349, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FN-5H]+, Rule of HR True", "235.032": "Theoretical m/z 235.032047, Mass diff 0 (0.2 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10ClFO-H]+, Rule of HR True", "235.05521": "Theoretical m/z 235.055918, Mass diff 0 (0 ppm), Formula C16H8FO", "236.06332": "Theoretical m/z 236.063188, Mass diff 0 (0.56 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15FO-6H]+, Rule of HR False", "243.03766": "Theoretical m/z 243.037134, Mass diff 0.001 (2.17 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12ClF-3H]+, Rule of HR True", "250.06654": "Theoretical m/z 250.066268, Mass diff 0 (1.09 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-5H]+, Rule of HR True", "251.07462": "Theoretical m/z 251.074093, Mass diff 0.001 (2.1 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-4H]+, Rule of HR False", "251.0981": "Theoretical m/z 251.097909, Mass diff 0 (0.76 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15FN2-3H]+, Rule of HR True", "252.08234": "Theoretical m/z 252.081918, Mass diff 0 (1.67 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-3H]+, Rule of HR True", "260.06421": "Theoretical m/z 260.063678, Mass diff 0.001 (2.04 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13ClFN-H]+, Rule of HR True", "261.08243": "Theoretical m/z 261.082239, Mass diff 0 (0.73 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-3H]+, Rule of HR True", "263.09796": "Theoretical m/z 263.097889, Mass diff 0 (0.27 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-H]+, Rule of HR True", "270.04846": "Theoretical m/z 270.048028, Mass diff 0 (1.6 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2Cl, Annotation [C16H13ClFN-3H]+, Rule of HR True"}, "num_peaks": "59", "compound_name": "Nuarimol", "retention_time": 6.452959, "precursor_mz": 315.0705, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[113.03991, 15277.0], [123.02419, 689099.0], [123.03554, 68936.0], [128.04956, 14564.0], [129.01041, 14843.0], [133.0451, 22041.0], [138.99483, 1332636.0], [139.00581, 94456.0], [140.02657, 19300.0], [146.06032, 14189.0], [148.05606, 39683.0], [149.01559, 14981.0], [155.06064, 19858.0], [156.06824, 55221.0], [157.07619, 36997.0], [164.0265, 18608.0], [175.06673, 21221.0], [176.05058, 19072.0], [177.06996, 49682.0], [183.0555, 30209.0], [183.06081, 88118.0], [184.06332, 19768.0], [184.06868, 59202.0], [196.06854, 97299.0], [197.07671, 61139.0], [203.0621, 35166.0], [204.06998, 19803.0], [204.08092, 49291.0], [205.06487, 29754.0], [207.06059, 882384.0], [208.0686, 634275.0], [209.07669, 25592.0], [217.0218, 165488.0], [219.03754, 41019.0], [222.07198, 384808.0], [223.03162, 30017.0], [223.0799, 43854.0], [224.08748, 416242.0], [225.07111, 247098.0], [225.09467, 22048.0], [231.03761, 14704.0], [232.07594, 99246.0], [234.07179, 197210.0], [235.032, 192527.0], [235.05521, 28642.0], [235.07939, 264307.0], [236.06332, 486776.0], [242.08463, 14147.0], [243.03766, 1030291.0], [250.06654, 105369.0], [251.07462, 143926.0], [251.0981, 73184.0], [252.08234, 1413294.0], [260.06421, 35847.0], [261.08243, 111553.0], [262.0907, 121243.0], [263.09796, 32958.0], [269.04013, 16405.0], [270.04846, 16960.0]]}, {"scannumber": "1764", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H20N3OCl", "inchikey": "RMOGWMIKYWRTKW-UONOGXRCSA-N", "smiles": "OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"87.0807": "Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True", "89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "95.04928": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "102.04659": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05439": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "113.0154": "Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "115.0543": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06211": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "137.01562": "Theoretical m/z 137.015252, Mass diff 0 (2.68 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-3H]+, Rule of HR True", "139.0309": "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True", "141.01048": "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO", "151.03107": "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True", "165.04663": "Theoretical m/z 165.047103, Mass diff 0 (0 ppm), Formula C10H10Cl"}, "num_peaks": "22", "compound_name": "Paclobutrazol", "retention_time": 6.358851, "precursor_mz": 294.1362, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[87.0807, 394679.0], [89.03882, 144548.0], [91.05441, 100589.0], [95.04928, 72012.0], [102.04659, 60868.0], [103.05439, 512214.0], [113.0154, 191248.0], [115.0543, 61507.0], [116.06211, 61856.0], [125.01532, 6037114.0], [126.01882, 85997.0], [127.01254, 4019573.0], [129.07021, 226797.0], [130.078, 602958.0], [137.01562, 331896.0], [139.0309, 780894.0], [140.99162, 137268.0], [141.00285, 65567.0], [141.01048, 108664.0], [151.03107, 202825.0], [165.04663, 986782.0], [173.50876, 86407.0]]}, {"scannumber": "2459", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H15N3Cl2", "inchikey": "WKBPZYKAUNRMKP-JTQLQIEISA-N", "smiles": "CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"102.04659": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "122.99965": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "158.97626": "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "172.99223": "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Penconazole", "retention_time": 6.747501, "precursor_mz": 284.0724, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[102.04659, 746383.0], [122.99965, 1405085.0], [137.01562, 2859486.0], [158.97626, 62049868.0], [172.99223, 3885430.0]]}, {"scannumber": "3131", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H17N3O2Cl2", "inchikey": "STJLVHWMYQXCPB-UHFFFAOYSA-N", "smiles": "CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"122.99965": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "158.97626": "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "172.9556": "Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True", "186.97108": "Theoretical m/z 186.9712, Mass diff 0 (0.64 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-3H]+, Rule of HR True", "190.96622": "Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Propiconazole", "retention_time": 6.999194, "precursor_mz": 342.0777, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[122.99965, 303053.0], [158.97626, 24240670.0], [172.9556, 1323126.0], [186.97108, 391981.0], [190.96622, 431621.0]]}, {"scannumber": "2993", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H22N3OCl", "inchikey": "PXMNMQRDXWABCY-INIZCTEOSA-N", "smiles": "Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True", "115.0543": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06211": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "133.06488": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "139.0309": "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True", "143.06068": "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2", "144.09352": "Theoretical m/z 144.0939, Mass diff 0 (0 ppm), Formula C11H12", "151.03107": "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True", "165.04663": "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True", "179.0621": "Theoretical m/z 179.062753, Mass diff 0 (0 ppm), Formula C11H12Cl"}, "num_peaks": "15", "compound_name": "Tebuconazole", "retention_time": 6.933391, "precursor_mz": 308.1532, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 78455.0], [103.05439, 150981.0], [115.0543, 806550.0], [116.06211, 1104744.0], [125.01532, 7312966.0], [129.07021, 192428.0], [130.078, 394675.0], [133.06488, 89665.0], [137.01562, 81241.0], [139.0309, 552019.0], [143.06068, 143813.0], [144.09352, 109186.0], [151.03107, 2225088.0], [165.04663, 474739.0], [179.0621, 93619.0]]}, {"scannumber": "1845", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H11N3OCl2F4", "inchikey": "LQDARGUHUSPFNL-QMMMGPOBSA-N", "smiles": "Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"115.05463": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "149.01559": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "150.02344": "Theoretical m/z 150.023428, Mass diff -0.001 (0 ppm), Formula C4H6ClFN3", "158.97679": "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "176.96693": "Theoretical m/z 176.967409, Mass diff 0 (0 ppm), Formula C7H4Cl2F", "184.99236": "Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True"}, "num_peaks": "6", "compound_name": "Tetraconazole", "retention_time": 6.434036, "precursor_mz": 372.0302, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[115.05463, 210733.0], [149.01559, 493803.0], [150.02344, 1143618.0], [158.97679, 15780315.0], [176.96693, 301907.0], [184.99236, 249943.0]]}, {"scannumber": "2640", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H15N3OClF3", "inchikey": "HSMVPDGQOIQYSR-UHFFFAOYSA-N", "smiles": "CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"278.05542": "Theoretical m/z 278.055408, Mass diff 0 (0.04 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=CCOCCC, Annotation [C12H13ClF3NO-H]+, Rule of HR True", "346.09351": "Theoretical m/z 346.092848, Mass diff 0.001 (1.91 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=C(N2C=NC=C2)COCCC, Annotation [C15H15ClF3N3O+H]+, Rule of HR True"}, "num_peaks": "2", "compound_name": "Triflumizole", "retention_time": 6.821252, "precursor_mz": 346.094, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[278.05542, 29552484.0], [346.09351, 955540.0]]}, {"scannumber": "2549", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H20N3OCl", "inchikey": "PPDBOQMNKNNODG-QGZVFWFLSA-N", "smiles": "OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "91.05464": "Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "95.04953": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "95.08585": "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCC(C)(C)CC, Annotation [C7H16-5H]+, Rule of HR True", "105.04505": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "105.07019": "Theoretical m/z 105.069876, Mass diff 0 (2.99 ppm), SMILES C=CC=1C=CC=CC1, Annotation [C8H8+H]+, Rule of HR True", "109.06509": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "109.10148": "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-3H]+, Rule of HR True", "113.01572": "Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "115.05463": "Theoretical m/z 115.054223, Mass diff 0 (3.53 ppm), SMILES C=1C=CC(=CC1)C=CC, Annotation [C9H10-3H]+, Rule of HR True", "123.0806": "Theoretical m/z 123.080438, Mass diff 0 (1.32 ppm), SMILES OC1C(=C)CCC1(C)C, Annotation [C8H14O-3H]+, Rule of HR True", "124.08866": "Theoretical m/z 124.088268, Mass diff 0 (3.16 ppm), SMILES OC1(C)CCCC1(C)C, Annotation [C8H16O-4H]+, Rule of HR False", "125.0157": "Theoretical m/z 125.015255, Mass diff 0 (3.56 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "128.06239": "Theoretical m/z 128.062054, Mass diff 0 (2.62 ppm), SMILES C=1C=CC(=CC1)C=CCC, Annotation [C10H12-4H]+, Rule of HR False", "138.99483": "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO", "139.03134": "Theoretical m/z 139.030897, Mass diff 0 (3.19 ppm), SMILES ClC1=CC=C(C=C)C=C1, Annotation [C8H7Cl+H]+, Rule of HR True", "141.01048": "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO", "141.07028": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.0649": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "149.01559": "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-3H]+, Rule of HR True", "151.03107": "Theoretical m/z 151.030903, Mass diff 0 (1.11 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-H]+, Rule of HR True", "153.06992": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.06064": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "155.07307": "Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N", "155.08603": "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11", "162.97058": "Theoretical m/z 162.969915, Mass diff -0.001 (0 ppm), Formula C7ClN2O", "163.0309": "Theoretical m/z 163.030908, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-3H]+, Rule of HR True", "165.04663": "Theoretical m/z 165.046558, Mass diff 0 (0.44 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-H]+, Rule of HR True", "165.06996": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.08606": "Theoretical m/z 167.086075, Mass diff -0.001 (0 ppm), Formula C13H11", "174.97041": "Theoretical m/z 174.969915, Mass diff -0.001 (0 ppm), Formula C8ClN2O", "175.0313": "Theoretical m/z 175.030898, Mass diff 0 (2.3 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-5H]+, Rule of HR True", "177.04655": "Theoretical m/z 177.046548, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-3H]+, Rule of HR True", "181.10179": "Theoretical m/z 181.10118, Mass diff 0.001 (3.37 ppm), SMILES C=1C=CC(=CC1)C=C2CCC(C)(C)C2, Annotation [C14H18-5H]+, Rule of HR True", "189.04662": "Theoretical m/z 189.046554, Mass diff 0 (0.35 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-5H]+, Rule of HR True", "190.04179": "Theoretical m/z 190.041808, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CCN, Annotation [C11H14ClN-5H]+, Rule of HR True", "191.06258": "Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-3H]+, Rule of HR True"}, "num_peaks": "59", "compound_name": "Triticonazole", "retention_time": 6.793731, "precursor_mz": 318.1369, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 57349.0], [91.05464, 43853.0], [95.04953, 68354.0], [95.08585, 78735.0], [105.04505, 52373.0], [105.07019, 44975.0], [109.06509, 75668.0], [109.10148, 51915.0], [113.01572, 53023.0], [115.05463, 68376.0], [123.0806, 45319.0], [124.08866, 67815.0], [125.0157, 4347652.0], [127.01254, 310325.0], [128.06239, 303332.0], [130.078, 46406.0], [138.99483, 44710.0], [139.03134, 105057.0], [141.0033, 76537.0], [141.01048, 71845.0], [141.07028, 162099.0], [142.07797, 64263.0], [145.0649, 84426.0], [149.01559, 164192.0], [150.97079, 108504.0], [151.01263, 78052.0], [151.03107, 81877.0], [152.0202, 168874.0], [152.06247, 59642.0], [153.06992, 138585.0], [154.07816, 168480.0], [155.00728, 52088.0], [155.06064, 174636.0], [155.07307, 63253.0], [155.08603, 105852.0], [156.09389, 497246.0], [160.97346, 52002.0], [161.97681, 59631.0], [162.0233, 93274.0], [162.97058, 1449389.0], [163.0309, 743940.0], [165.04663, 51233.0], [165.06996, 567265.0], [166.07343, 191274.0], [167.0768, 126513.0], [167.08606, 45824.0], [174.97041, 93433.0], [175.0313, 553302.0], [176.03931, 76155.0], [177.04655, 73758.0], [178.96568, 128779.0], [181.10179, 157033.0], [185.07611, 76498.0], [188.98663, 142622.0], [189.04662, 686868.0], [189.05568, 66741.0], [190.04179, 48399.0], [191.06258, 581232.0], [196.12456, 74697.0]]}, {"scannumber": "3229", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C43H69NO10", "inchikey": "KWVYSEWJJXXTEZ-GDMNSMANSA-N", "smiles": "CCOC1C(OC)C(OC2CC3C(C2)C(=CC2C3C=C3C2CC(=O)OC(CC)CCCC(C(C3=O)C)OC2CCC(C(O2)C)N(C)C)C)OC(C1OC)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.06505": "Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True", "87.04429": "Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True", "95.04928": "Theoretical m/z 95.049144, Mass diff 0 (1.43 ppm), SMILES O=CC1=CCCC1, Annotation [C6H8O-H]+, Rule of HR True", "97.06514": "Theoretical m/z 97.064788, Mass diff 0 (3.63 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True", "98.09655": "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True", "99.04415": "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True", "99.08067": "Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True", "101.06004": "Theoretical m/z 101.059709, Mass diff 0 (3.28 ppm), SMILES O(C)CCOCC, Annotation [C5H12O2-3H]+, Rule of HR True", "111.04435": "Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True", "115.0755": "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True", "124.11241": "Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N", "125.05997": "Theoretical m/z 125.059703, Mass diff 0 (2.13 ppm), SMILES O=C(O)CC1C=CCC1, Annotation [C7H10O2-H]+, Rule of HR True", "127.07556": "Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True", "142.12299": "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True", "157.08623": "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True", "160.13321": "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True", "169.10155": "Theoretical m/z 169.10118, Mass diff 0 (2.19 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1, Annotation [C13H18-5H]+, Rule of HR True", "183.11732": "Theoretical m/z 183.11682, Mass diff 0 (2.73 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C14H20-5H]+, Rule of HR True", "211.11166": "Theoretical m/z 211.111739, Mass diff 0 (0.38 ppm), SMILES O=CC1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C15H20O-5H]+, Rule of HR True", "213.09132": "Theoretical m/z 213.091003, Mass diff 0 (1.49 ppm), SMILES O=CC1=CC2C(C=C(C)C3CC(O)CC23)C1, Annotation [C14H18O2-5H]+, Rule of HR True"}, "num_peaks": "21", "compound_name": "Spinetoram L", "retention_time": 6.970665, "precursor_mz": 760.5021, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.06505, 76410.0], [87.04429, 159491.0], [95.04928, 101292.0], [97.06514, 990457.0], [98.09655, 3217928.0], [99.04415, 293676.0], [99.08067, 604833.0], [101.06004, 88798.0], [111.04435, 94328.0], [115.0755, 369305.0], [124.11241, 164399.0], [125.05997, 306356.0], [127.07556, 185334.0], [142.12299, 6861919.0], [157.08623, 113064.0], [160.13321, 150610.0], [169.10155, 133452.0], [173.50752, 93996.0], [183.11732, 117521.0], [211.11166, 121662.0], [213.09132, 89441.0]]}, {"scannumber": "3373", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C49H75NO13", "inchikey": "GCKZANITAMOIAR-XWVCPFKXSA-N", "smiles": "CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"95.04928": "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1CC=CC(C)C1, Annotation [C6H10O-3H]+, Rule of HR True", "98.06031": "Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO", "108.08107": "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N", "109.10148": "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES C=CCCC(C)CC, Annotation [C8H16-3H]+, Rule of HR True", "114.0916": "Theoretical m/z 114.09134, Mass diff 0 (2.28 ppm), SMILES O(C)CC(NC)CC, Annotation [C6H15NO-3H]+, Rule of HR True", "119.08569": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "123.11689": "Theoretical m/z 123.11683, Mass diff 0 (0.49 ppm), SMILES C=CC(C)CC(C)CC, Annotation [C9H18-3H]+, Rule of HR True", "126.09174": "Theoretical m/z 126.091889, Mass diff 0 (0 ppm), Formula C7H12NO", "140.10709": "Theoretical m/z 140.107539, Mass diff 0 (0 ppm), Formula C8H14NO", "158.11794": "Theoretical m/z 158.117557, Mass diff 0 (2.42 ppm), SMILES O(C)C1CCOC(C)C1NC, Annotation [C8H17NO2-H]+, Rule of HR True"}, "num_peaks": "11", "compound_name": "Emamectin benzoate", "retention_time": 6.999389, "precursor_mz": 886.5328, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[95.04928, 292923.0], [98.06031, 268499.0], [108.08107, 688810.0], [109.10148, 229513.0], [114.0916, 233366.0], [119.08569, 201386.0], [123.11689, 375128.0], [126.09174, 1876739.0], [140.10709, 213152.0], [158.11794, 18414448.0], [173.50876, 230972.0]]}, {"scannumber": "1283", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H33NO", "inchikey": "RYAUSSKQMZRMAI-ALOPSCKCSA-N", "smiles": "CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "98.09655": "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(CCC)CCC, Annotation [C6H15N-3H]+, Rule of HR True", "102.09142": "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OC(C)CN(C)C, Annotation [C5H13NO-H]+, Rule of HR True", "105.0699": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08563": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "116.10709": "Theoretical m/z 116.106993, Mass diff 0 (0.84 ppm), SMILES O1CCN(C)CC1C, Annotation [C6H13NO+H]+, Rule of HR True", "117.06997": "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-3H]+, Rule of HR True", "119.08569": "Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-H]+, Rule of HR True", "130.1226": "Theoretical m/z 130.122633, Mass diff 0 (0.25 ppm), SMILES O1C(C)CN(C)CC1C, Annotation [C7H15NO+H]+, Rule of HR True", "132.09351": "Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False", "145.10147": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "147.11678": "Theoretical m/z 147.116825, Mass diff 0 (0.3 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True", "161.13254": "Theoretical m/z 161.13248, Mass diff 0 (0.37 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True", "304.26379": "Theoretical m/z 304.263502, Mass diff 0 (0.95 ppm), SMILES O1C(C)CN(CC1C)CC(C)CC2=CC=C(C=C2)C(C)(C)C, Annotation [C20H33NO+H]+, Rule of HR True"}, "num_peaks": "14", "compound_name": "Fenpropimorph", "retention_time": 4.613603, "precursor_mz": 304.2642, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 1025363.0], [98.09655, 5764430.0], [102.09142, 427096.0], [105.0699, 3838997.0], [107.08563, 608609.0], [116.10709, 2962134.0], [117.06997, 1187727.0], [119.08569, 5923314.0], [130.1226, 4460902.0], [132.09351, 5501752.0], [145.10147, 350602.0], [147.11678, 29169826.0], [161.13254, 881881.0], [304.26379, 2555976.0]]}, {"scannumber": "4501", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H24O4Cl2", "inchikey": "DTDSAWVUFPGDMX-UHFFFAOYSA-N", "smiles": "CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"313.03952": "Theoretical m/z 313.039289, Mass diff 0 (0.74 ppm), SMILES O=C1OC2(C(O)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C15H14Cl2O3+H]+, Rule of HR True", "411.11246": "Theoretical m/z 411.11244, Mass diff 0 (0.05 ppm), SMILES O=C1OC2(C(OC(=O)C(C)(C)CC)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C21H24Cl2O4+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Spirodiclofen", "retention_time": 7.279784, "precursor_mz": 411.1127, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[313.03357, 548684.0], [313.03952, 12618725.0], [411.11246, 2380661.0]]}, {"scannumber": "2899", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C41H65NO10", "inchikey": "SRJQTHAZUNRMPR-SFGMUSMWSA-N", "smiles": "CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=CC1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.06505": "Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True", "95.08585": "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCCCC, Annotation [C7H16-5H]+, Rule of HR True", "97.06514": "Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-3H]+, Rule of HR True", "98.09655": "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True", "99.04415": "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True", "99.08067": "Theoretical m/z 99.08044, Mass diff 0 (2.32 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-H]+, Rule of HR True", "101.05976": "Theoretical m/z 101.059703, Mass diff 0 (0.56 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-H]+, Rule of HR True", "113.05991": "Theoretical m/z 113.059709, Mass diff 0 (1.78 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-3H]+, Rule of HR True", "115.0755": "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-H]+, Rule of HR True", "124.11241": "Theoretical m/z 124.112075, Mass diff 0 (2.7 ppm), SMILES N(C)(C)C(CC)CCC, Annotation [C8H19N-5H]+, Rule of HR True", "125.05997": "Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES O(C)C1OC(C)CCC1, Annotation [C7H14O2-5H]+, Rule of HR True", "129.09106": "Theoretical m/z 129.091007, Mass diff 0 (0.41 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-H]+, Rule of HR True", "142.12299": "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True", "145.08598": "Theoretical m/z 145.085926, Mass diff 0 (0.37 ppm), SMILES O=CC(C)COCOCC, Annotation [C7H14O3-H]+, Rule of HR True", "155.08551": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "157.08623": "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O=COC(CC)CCCCO, Annotation [C8H16O3-3H]+, Rule of HR True", "160.13321": "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True", "169.10155": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", "183.08075": "Theoretical m/z 183.080449, Mass diff 0 (1.64 ppm), SMILES O=C(C1=CC2CC(C=CC2C1)C)CC, Annotation [C13H18O-7H]+, Rule of HR True", "197.09599": "Theoretical m/z 197.096089, Mass diff 0 (0.5 ppm), SMILES O=C(C1=CC2C(C=CC(C)C2C)C1)CC, Annotation [C14H20O-7H]+, Rule of HR True", "199.07574": "Theoretical m/z 199.075905, Mass diff 0 (0 ppm), Formula C13H11O2", "201.0916": "Theoretical m/z 201.091008, Mass diff 0.001 (2.94 ppm), SMILES O=C(OC(C)CC)CC1C=CCC1C=C, Annotation [C13H20O2-7H]+, Rule of HR True", "225.09103": "Theoretical m/z 225.091008, Mass diff 0 (0.1 ppm), SMILES O=CCC1C(=CC2CC(C=CC21)C)C(=O)CC, Annotation [C15H20O2-7H]+, Rule of HR True"}, "num_peaks": "24", "compound_name": "Spinosad", "retention_time": 6.884336, "precursor_mz": 732.4695, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.06505, 290872.0], [95.08585, 281431.0], [97.06514, 4107321.0], [98.09655, 11811636.0], [99.04415, 1980639.0], [99.08067, 1702591.0], [101.05976, 1777858.0], [113.05991, 355791.0], [115.0755, 428942.0], [124.11241, 549097.0], [125.05997, 1372437.0], [129.09106, 504378.0], [142.12299, 24420248.0], [145.08598, 799808.0], [155.08551, 1085827.0], [157.08623, 650576.0], [160.13321, 457492.0], [169.10155, 538427.0], [173.50937, 310025.0], [183.08075, 246373.0], [197.09599, 753984.0], [199.07574, 416158.0], [201.0916, 354498.0], [225.09103, 339682.0]]}, {"scannumber": "1978", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H27NO5", "inchikey": "CLSVJBIHYWPGQY-UHFFFAOYSA-N", "smiles": "CCOC(=O)OC1=C(C(=NC21CCC(CC2)OC)O)c1cc(C)ccc1C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"117.07031": "Theoretical m/z 117.069879, Mass diff 0 (3.68 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-3H]+, Rule of HR True", "119.08569": "Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-H]+, Rule of HR True", "131.08598": "Theoretical m/z 131.085529, Mass diff 0 (3.44 ppm), SMILES C=CC1=CC(=CC=C1C)C, Annotation [C10H12-H]+, Rule of HR True", "143.08594": "Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-3H]+, Rule of HR True", "145.06535": "Theoretical m/z 145.064798, Mass diff 0.001 (3.81 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True", "145.10147": "Theoretical m/z 145.101169, Mass diff 0 (2.07 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-H]+, Rule of HR True", "147.08087": "Theoretical m/z 147.080448, Mass diff 0 (2.87 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-H]+, Rule of HR True", "155.08603": "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11", "157.10155": "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13", "160.11253": "Theoretical m/z 160.112074, Mass diff 0 (2.85 ppm), SMILES N=CC(=C)C1=CC(=CC=C1C)C, Annotation [C11H13N+H]+, Rule of HR True", "169.10155": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", "173.06003": "Theoretical m/z 173.059701, Mass diff 0 (1.9 ppm), SMILES O=COC=CC1=CC(=CC=C1C)C, Annotation [C11H12O2-3H]+, Rule of HR True", "173.09608": "Theoretical m/z 173.09664, Mass diff 0 (0 ppm), Formula C12H13O", "183.11732": "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15", "188.10699": "Theoretical m/z 188.106993, Mass diff 0 (0.01 ppm), SMILES OC1=NCC=C1C=2C=C(C=CC2C)C, Annotation [C12H13NO+H]+, Rule of HR True", "197.13313": "Theoretical m/z 197.133026, Mass diff -0.001 (0 ppm), Formula C15H17", "207.11739": "Theoretical m/z 207.117375, Mass diff -0.001 (0 ppm), Formula C16H15", "216.10236": "Theoretical m/z 216.101902, Mass diff 0 (2.12 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)C, Annotation [C13H15NO2-H]+, Rule of HR True", "225.12729": "Theoretical m/z 225.12794, Mass diff 0 (0 ppm), Formula C16H17O", "244.13345": "Theoretical m/z 244.133213, Mass diff 0 (0.97 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)(C)CC, Annotation [C15H19NO2-H]+, Rule of HR True", "253.12317": "Theoretical m/z 253.122855, Mass diff -0.001 (0 ppm), Formula C17H17O2", "270.14972": "Theoretical m/z 270.148858, Mass diff 0.001 (3.19 ppm), SMILES OC1=NC(C=C1C=2C=C(C=CC2C)C)CCC(OC)C, Annotation [C17H23NO2-3H]+, Rule of HR True", "302.17508": "Theoretical m/z 302.175062, Mass diff 0 (0.06 ppm), SMILES OC1=NC2(C(O)=C1C3=CC(=CC=C3C)C)CCC(OC)CC2, Annotation [C18H23NO3+H]+, Rule of HR True"}, "num_peaks": "25", "compound_name": "Spirotetramat", "retention_time": 6.637813, "precursor_mz": 374.1972, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[117.07031, 3145654.0], [119.08569, 1788706.0], [131.08598, 559926.0], [143.08594, 1443391.0], [145.06535, 755443.0], [145.10147, 3741174.0], [147.08087, 660014.0], [155.08603, 1939864.0], [157.10155, 488130.0], [160.11253, 518572.0], [169.10155, 615151.0], [173.06003, 2045691.0], [173.09608, 1047769.0], [182.10933, 614118.0], [183.11732, 922964.0], [188.10699, 1101991.0], [192.09375, 469162.0], [197.13313, 1231311.0], [207.11739, 667038.0], [216.10236, 45921764.0], [225.12729, 615992.0], [244.13345, 5845476.0], [253.12317, 483222.0], [270.14972, 5260680.0], [302.17508, 467268.0]]}, {"scannumber": "2785", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C42H69NO10", "inchikey": "GOENIMGKWNZVDA-RWGFPKGXSA-N", "smiles": "CCOC1C(OC)C(OC2CC3C(C2)C2C=C4C(C2CC3)CC(=O)OC(CC)CCCC(C(C4=O)C)OC2CCC(C(O2)C)N(C)C)OC(C1OC)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"87.04429": "Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True", "95.04928": "Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES OC1CCC(C)C1, Annotation [C6H12O-5H]+, Rule of HR True", "97.06488": "Theoretical m/z 97.064788, Mass diff 0 (0.95 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True", "98.09655": "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True", "99.04415": "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True", "99.08067": "Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True", "111.04435": "Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True", "115.0755": "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True", "124.11241": "Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N", "125.05997": "Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES OCOC1CCC(C)C1, Annotation [C7H14O2-5H]+, Rule of HR True", "127.07556": "Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True", "142.12299": "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True", "157.08623": "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True", "157.10155": "Theoretical m/z 157.10118, Mass diff 0 (2.35 ppm), SMILES C1=CC2C(C1)CCC3CCCC32, Annotation [C12H18-5H]+, Rule of HR True", "160.13321": "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True", "171.11707": "Theoretical m/z 171.11682, Mass diff 0 (1.46 ppm), SMILES C1=CC2C(CCC3CCCC23)C1C, Annotation [C13H20-5H]+, Rule of HR True", "199.11194": "Theoretical m/z 199.111739, Mass diff 0 (1.01 ppm), SMILES O=CC1=CC2C(CCC3CCCC23)C1C, Annotation [C14H20O-5H]+, Rule of HR True", "203.10715": "Theoretical m/z 203.106653, Mass diff 0 (2.45 ppm), SMILES O=CC1=CC2C(C1)CCC3CC(O)CC23, Annotation [C13H18O2-3H]+, Rule of HR True", "217.12222": "Theoretical m/z 217.122308, Mass diff 0 (0.41 ppm), SMILES O=CC1=CC2C(CCC3CC(O)CC23)C1C, Annotation [C14H20O2-3H]+, Rule of HR True"}, "num_peaks": "19", "compound_name": "Spinetoram J", "retention_time": 6.875065, "precursor_mz": 748.4996, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[87.04429, 367892.0], [95.04928, 288081.0], [97.06488, 2777411.0], [98.09655, 8992013.0], [99.04415, 801171.0], [99.08067, 1598443.0], [111.04435, 203657.0], [115.0755, 975367.0], [124.11241, 446241.0], [125.05997, 894301.0], [127.07556, 507677.0], [142.12299, 18851726.0], [157.08623, 430463.0], [157.10155, 1058798.0], [160.13321, 524113.0], [171.11707, 230127.0], [199.11194, 246050.0], [203.10715, 581698.0], [217.12222, 236328.0]]}, {"scannumber": "1646", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C25H24N4F6", "inchikey": "IQVNEKKDSLOHHK-UHFFFAOYSA-N", "smiles": "CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"86.09703": "Theoretical m/z 86.096974, Mass diff -0.001 (0 ppm), Formula C5H12N", "97.07668": "Theoretical m/z 97.076573, Mass diff -0.001 (0 ppm), Formula C5H9N2", "102.04713": "Theoretical m/z 102.04695, Mass diff -0.001 (0 ppm), Formula C8H6", "109.07671": "Theoretical m/z 109.076573, Mass diff -0.001 (0 ppm), Formula C6H9N2", "111.09241": "Theoretical m/z 111.092223, Mass diff -0.001 (0 ppm), Formula C6H11N2", "112.08799": "Theoretical m/z 112.087472, Mass diff -0.001 (0 ppm), Formula C5H10N3", "113.10799": "Theoretical m/z 113.107873, Mass diff -0.001 (0 ppm), Formula C6H13N2", "126.10352": "Theoretical m/z 126.103122, Mass diff -0.001 (0 ppm), Formula C6H12N3", "128.1188": "Theoretical m/z 128.118223, Mass diff 0.001 (4.5 ppm), SMILES N1=C(N)NCC(C)(C)C1, Annotation [C6H13N3+H]+, Rule of HR True", "151.03604": "Theoretical m/z 151.035379, Mass diff 0.001 (4.38 ppm), SMILES FC(F)C1=CC=C(C=C)C=C1, Annotation [C9H8F2-3H]+, Rule of HR True", "153.11414": "Theoretical m/z 153.113468, Mass diff 0.001 (4.39 ppm), SMILES N(=C)NC1=NCC(C)(C)CN1, Annotation [C7H14N4-H]+, Rule of HR True", "159.04243": "Theoretical m/z 159.04216, Mass diff -0.001 (0 ppm), Formula C8H6F3", "163.12367": "Theoretical m/z 163.123523, Mass diff -0.001 (0 ppm), Formula C10H15N2", "171.04259": "Theoretical m/z 171.04216, Mass diff -0.001 (0 ppm), Formula C9H6F3", "178.04718": "Theoretical m/z 178.046831, Mass diff -0.001 (0 ppm), Formula C10H6F2N", "183.04219": "Theoretical m/z 183.04162, Mass diff 0.001 (3.12 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CC, Annotation [C10H9F3-3H]+, Rule of HR True", "196.0376": "Theoretical m/z 196.036859, Mass diff 0.001 (3.78 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=N)C=C1, Annotation [C10H8F3N-3H]+, Rule of HR True", "198.05374": "Theoretical m/z 198.053059, Mass diff -0.001 (0 ppm), Formula C10H7F3N", "209.05803": "Theoretical m/z 209.05726, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CCC=C, Annotation [C12H11F3-3H]+, Rule of HR True", "213.06461": "Theoretical m/z 213.063958, Mass diff -0.001 (0 ppm), Formula C10H8F3N2", "218.05339": "Theoretical m/z 218.052979, Mass diff -0.001 (0 ppm), Formula C11H6F2N3", "223.04858": "Theoretical m/z 223.047759, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC)C=C1, Annotation [C11H11F3N2-5H]+, Rule of HR True", "225.06474": "Theoretical m/z 225.063958, Mass diff -0.001 (0 ppm), Formula C11H8F3N2", "238.05968": "Theoretical m/z 238.058664, Mass diff 0.001 (4.27 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC=N)C=C1, Annotation [C11H10F3N3-3H]+, Rule of HR True", "239.08025": "Theoretical m/z 239.079059, Mass diff 0.001 (4.98 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NN)C=C)C=C1, Annotation [C12H11F3N2-H]+, Rule of HR True", "247.08057": "Theoretical m/z 247.079528, Mass diff -0.002 (0 ppm), Formula C12H9F2N4", "253.14586": "Theoretical m/z 253.144769, Mass diff 0.001 (4.31 ppm), SMILES N(=CC=CC=1C=CC=CC1)NC2=NCC(C)(C)CN2, Annotation [C15H20N4-3H]+, Rule of HR True", "255.08643": "Theoretical m/z 255.085193, Mass diff 0.001 (4.85 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)N)C=C1, Annotation [C11H11F3N4-H]+, Rule of HR True", "267.08603": "Theoretical m/z 267.085199, Mass diff 0.001 (3.11 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)NC)C=C1, Annotation [C12H13F3N4-3H]+, Rule of HR True", "281.12677": "Theoretical m/z 281.126558, Mass diff -0.001 (0 ppm), Formula C15H16F3N2", "295.14307": "Theoretical m/z 295.142208, Mass diff -0.001 (0 ppm), Formula C16H18F3N2", "298.08517": "Theoretical m/z 298.083825, Mass diff 0.001 (4.51 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=N)C=CC=2C=CC=CC2)C=C1, Annotation [C18H14F3N-3H]+, Rule of HR True", "298.15424": "Theoretical m/z 298.153107, Mass diff -0.002 (0 ppm), Formula C15H19F3N3", "299.09323": "Theoretical m/z 299.091984, Mass diff -0.002 (0 ppm), Formula C13H11F4N4", "307.14276": "Theoretical m/z 307.142208, Mass diff -0.001 (0 ppm), Formula C17H18F3N2", "323.14941": "Theoretical m/z 323.147815, Mass diff 0.002 (4.93 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC2=NCC(C)(C)CN2)C=C1, Annotation [C16H19F3N4-H]+, Rule of HR True", "328.07541": "Theoretical m/z 328.074937, Mass diff -0.001 (0 ppm), Formula C19H10F4N", "334.15344": "Theoretical m/z 334.152551, Mass diff 0.001 (2.66 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NNC=NCC(C)(C)C)C=C)C=C1, Annotation [C18H22F3N3-3H]+, Rule of HR True", "348.08228": "Theoretical m/z 348.080621, Mass diff 0.002 (4.77 ppm), SMILES FC(F)C1=CC=C(C=CC(=N)C=CC2=CC=C(C=C2)C(F)(F)F)C=C1, Annotation [C19H14F5N-3H]+, Rule of HR True", "366.07346": "Theoretical m/z 366.071744, Mass diff -0.002 (0 ppm), Formula C19H10F6N", "495.20059": "Theoretical m/z 495.198341, Mass diff -0.003 (0 ppm), Formula C25H25F6N4"}, "num_peaks": "48", "compound_name": "Hydramethylnon", "retention_time": 6.67979, "precursor_mz": 495.1986, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[86.09703, 592073.0], [97.07668, 1102254.0], [102.04713, 162761.0], [109.07671, 152336.0], [111.09241, 210434.0], [112.08799, 1438576.0], [112.1001, 1334338.0], [113.10799, 1043525.0], [126.10352, 2018271.0], [127.11132, 687935.0], [128.1188, 2868988.0], [151.03604, 3123530.0], [153.11414, 318101.0], [159.04243, 1900688.0], [163.12367, 266550.0], [169.04726, 264978.0], [171.04259, 9972201.0], [178.04718, 949330.0], [183.04219, 978938.0], [196.0376, 218268.0], [198.05374, 693364.0], [209.05803, 231723.0], [213.06461, 1076938.0], [214.04874, 274804.0], [218.05339, 138241.0], [223.04858, 173264.0], [225.06474, 1428863.0], [238.05968, 4320120.0], [239.08025, 155000.0], [247.08057, 319312.0], [253.14586, 318558.0], [255.08643, 272181.0], [267.08603, 1563035.0], [270.13541, 250539.0], [281.12677, 392614.0], [295.14307, 440522.0], [298.08517, 500719.0], [298.15424, 170519.0], [299.09323, 317366.0], [307.14276, 192450.0], [323.14941, 13337730.0], [328.07541, 186287.0], [334.15344, 701456.0], [348.08228, 404641.0], [353.0658, 262110.0], [366.07346, 193709.0], [368.08932, 5815862.0], [495.20059, 2433116.0]]}, {"scannumber": "742", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H16N2O2", "inchikey": "IMIDOCRTMDIQIJ-UHFFFAOYSA-N", "smiles": "CN=C(Oc1ccc(c(c1)C)N(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"120.05733": "Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False", "122.06016": "Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO", "136.07611": "Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True", "137.08363": "Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False", "152.10725": "Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Aminocarb_1", "retention_time": 0.8035756, "precursor_mz": 209.129, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[120.05733, 176701.0], [122.06016, 1917070.0], [136.07611, 928093.0], [137.08363, 8823033.0], [152.10725, 186336.0]]}, {"scannumber": "1198", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H16N2O2", "inchikey": "IMIDOCRTMDIQIJ-UHFFFAOYSA-N", "smiles": "CN=C(Oc1ccc(c(c1)C)N(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"120.05733": "Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False", "122.06016": "Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO", "136.07611": "Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True", "137.08363": "Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False", "152.10725": "Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Aminocarb_2", "retention_time": 1.13997, "precursor_mz": 209.129, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[120.05733, 247123.0], [122.06016, 2666029.0], [136.07611, 1253139.0], [137.08363, 12201258.0], [152.10725, 242082.0]]}, {"scannumber": "687", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H20N2O2", "inchikey": "WZZLDXDUQPOXNW-UHFFFAOYSA-N", "smiles": "CCCOC(=NCCCN(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"86.0966": "Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True", "102.05516": "Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True"}, "num_peaks": "2", "compound_name": "Propamocarb_1", "retention_time": 0.7535679, "precursor_mz": 189.1603, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[86.0966, 201548.0], [102.05516, 5038638.0]]}, {"scannumber": "1108", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H20N2O2", "inchikey": "WZZLDXDUQPOXNW-UHFFFAOYSA-N", "smiles": "CCCOC(=NCCCN(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"86.0966": "Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True", "102.05516": "Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True"}, "num_peaks": "2", "compound_name": "Propamocarb_2", "retention_time": 1.081971, "precursor_mz": 189.1603, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[86.0966, 107829.0], [102.05516, 2507023.0]]}, {"scannumber": "711", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15N3O2", "inchikey": "MYPKGPZHHQEODQ-UHFFFAOYSA-N", "smiles": "CN=C(Oc1cccc(c1)N=CN(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"93.03365": "Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True", "107.04935": "Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True", "111.04435": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "118.04142": "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O", "120.04462": "Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True", "121.03984": "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O", "122.06016": "Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True", "165.1024": "Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True"}, "num_peaks": "13", "compound_name": "Formetanate_1", "retention_time": 0.7730471, "precursor_mz": 222.1239, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[93.03365, 1796.0], [107.04935, 1981.0], [111.04435, 82262.0], [118.04142, 1927.0], [120.04462, 150907.0], [121.03984, 67610.0], [122.06016, 5909.0], [122.75254, 1678.0], [150.98424, 1930.0], [165.1024, 143887.0], [173.50876, 2616.0], [200.05632, 2056.0], [208.52768, 2170.0]]}, {"scannumber": "1161", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15N3O2", "inchikey": "MYPKGPZHHQEODQ-UHFFFAOYSA-N", "smiles": "CN=C(Oc1cccc(c1)N=CN(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.03365": "Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True", "107.04935": "Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True", "111.04435": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "115.05429": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06996": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.04177": "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O", "120.04462": "Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True", "121.03984": "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O", "122.06016": "Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True", "124.07605": "Theoretical m/z 124.075689, Mass diff 0 (2.91 ppm), SMILES O(C1=CC=CC(N)=C1)C, Annotation [C7H9NO+H]+, Rule of HR True", "135.04427": "Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2", "145.06488": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "165.1024": "Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Formetanate_2", "retention_time": 1.13043, "precursor_mz": 222.1239, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 6330.0], [93.03365, 27201.0], [107.04935, 4024.0], [111.04435, 131558.0], [115.05429, 3711.0], [117.06996, 5571.0], [118.04177, 4476.0], [120.04462, 274740.0], [121.03984, 113412.0], [122.06016, 7843.0], [124.07605, 4049.0], [135.04427, 4178.0], [145.06488, 3067.0], [164.95049, 3848.0], [165.1024, 263802.0]]}, {"scannumber": "1328", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H18N2O2", "inchikey": "YNEVBPNZHBAYOA-UHFFFAOYSA-N", "smiles": "CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"134.07283": "Theoretical m/z 134.072623, Mass diff 0 (1.55 ppm), SMILES O(C=1C=C(C=C(C1)C)C)C, Annotation [C9H12O-2H]+, Rule of HR False", "136.07611": "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO", "150.092": "Theoretical m/z 150.091343, Mass diff 0.001 (4.38 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO-H]+, Rule of HR True", "151.09932": "Theoretical m/z 151.099168, Mass diff 0 (1.01 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO]+, Rule of HR False", "166.12282": "Theoretical m/z 166.122633, Mass diff 0 (1.13 ppm), SMILES OC=1C=C(C(=C(C1)C)N(C)C)C, Annotation [C10H15NO+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Mexacarbate", "retention_time": 1.682191, "precursor_mz": 223.1443, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[134.07283, 2632951.0], [136.07611, 26036728.0], [150.092, 1572118.0], [151.09932, 54847764.0], [166.12282, 1541928.0]]}, {"scannumber": "3999", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H21N2OCl", "inchikey": "OGYFATSSENRIKG-UHFFFAOYSA-N", "smiles": "Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03881": "Theoretical m/z 89.038575, Mass diff 0 (2.63 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "94.06543": "Theoretical m/z 94.065123, Mass diff 0 (3.27 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True", "106.06545": "Theoretical m/z 106.065123, Mass diff 0 (3.09 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N+H]+, Rule of HR True", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Monceren", "retention_time": 7.14553, "precursor_mz": 329.1426, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03881, 550831.0], [94.06543, 635265.0], [106.06545, 446416.0], [125.01307, 512150.0], [125.01532, 37442116.0]]}, {"scannumber": "2271", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H16N2O4", "inchikey": "WZJZMXBKUWKXTQ-UHFFFAOYSA-N", "smiles": "CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"136.03947": "Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True", "154.04993": "Theoretical m/z 154.049864, Mass diff 0 (0.43 ppm), SMILES OC(O)=NC=1C=CC=C(O)C1, Annotation [C7H7NO3+H]+, Rule of HR True", "182.08162": "Theoretical m/z 182.081175, Mass diff 0 (2.45 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OCC, Annotation [C9H11NO3+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Desmedipham", "retention_time": 6.430396, "precursor_mz": 301.1192, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[136.03947, 1773399.0], [154.04993, 1002798.0], [182.08162, 6480130.0]]}, {"scannumber": "2458", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H16N2O4", "inchikey": "IDOWTHOLJBTAFI-UHFFFAOYSA-N", "smiles": "COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"136.03947": "Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True", "168.06587": "Theoretical m/z 168.065519, Mass diff 0 (2.09 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OC, Annotation [C8H9NO3+H]+, Rule of HR True"}, "num_peaks": "2", "compound_name": "Phenmedipham", "retention_time": 6.570995, "precursor_mz": 301.1185, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[136.03947, 2596929.0], [168.06587, 7038054.0]]}], "queries": [{"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "45", "compound_name": "C019", "retention_time": 688.11, "retention_index": 4135.446429, "peaks_json": [[70.261357375322, 1769331.0], [82.0777101637279, 1721684.0], [92.0256956423549, 1063403.0], [104.057597689888, 2564581.0], [106.07773010104, 1697865.0], [118.073139793174, 3070732.0], [135.080430341161, 1465718.0], [144.946939559008, 1208427.0], [145.046705119092, 2856482.0], [164.985419247789, 16217649.0], [179.033979756352, 10865004.0], [180.980322946522, 4830502.0], [191.070496682473, 3188459.0], [192.078428243192, 3993484.0], [194.04893073403, 5942766.0], [195.046783458568, 4544081.0], [211.026857856803, 2083491.0], [213.039588698474, 3950087.0], [213.998834302427, 1664182.0], [248.988380501455, 23053112.0], [251.037178293, 10860752.0], [265.054817014529, 3722747.0], [265.089588392487, 3283162.0], [283.099929585291, 13668779.0], [313.053040045895, 8388200.0], [329.031653006854, 6682061.0], [341.157248840923, 18181095.0], [385.022947628725, 6484159.0], [399.075287615392, 4270821.0], [401.053681557414, 30562249.0], [401.124275228471, 4559258.0], [403.051400482668, 5874830.0], [415.106669687654, 54985895.0], [416.107049345269, 18386437.0], [417.104122333661, 8837789.0], [476.073864807294, 4515967.0], [489.124198650628, 43332063.0], [535.10922525834, 9870959.0], [536.110887614382, 4207959.0], [550.163296442538, 12203065.0], [551.161445828019, 6205283.0], [564.146181690587, 6031009.0], [609.130287444605, 3608658.0], [623.183150220198, 13681871.0], [638.166995588673, 2404616.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "102", "compound_name": "C008", "retention_time": 383.25, "retention_index": 2436.111111, "peaks_json": [[78.7781680742475, 2556976.0], [82.0287864194648, 8611959.0], [85.0104542195255, 4745054.0], [92.0495708428228, 5241931.0], [95.0491933558967, 2316015.0], [96.0078464060989, 4720367.0], [99.0260585452107, 42333146.0], [100.025652771381, 2210104.0], [100.029460129111, 1981052.0], [101.005418898448, 6144105.0], [101.02272083003, 3343084.0], [106.894747495922, 3789804.0], [108.892716700199, 4700928.0], [108.910416566696, 4697413.0], [110.908317235236, 3641673.0], [111.026121150586, 7898189.0], [113.034483087363, 1496932.0], [116.02876233702, 10183471.0], [119.015881013881, 1977959.0], [120.04434550515, 4465533.0], [125.034561908395, 2616569.0], [125.041780188163, 5642602.0], [126.036944910833, 5772477.0], [128.076372883456, 5931740.0], [136.941645253989, 15500747.0], [138.000329453771, 4425123.0], [138.939672935419, 14601520.0], [140.065140977456, 18496952.0], [142.044407303719, 9098154.0], [144.053483905356, 7606120.0], [145.067857890803, 7879741.0], [148.039287263976, 7328850.0], [153.036553916572, 14858551.0], [153.047854996355, 18125030.0], [156.059954180827, 5934059.0], [159.065697727649, 7272776.0], [167.06348032557, 99885797.0], [168.047501694808, 12449580.0], [168.068381413815, 19985484.0], [169.042872715042, 111801595.0], [170.045964437299, 9501453.0], [170.069851541155, 17765150.0], [171.039411915043, 2980892.0], [171.04718236227, 9542984.0], [177.039637442155, 5983921.0], [181.042632909891, 3502669.0], [183.058412555312, 14609802.0], [184.090614336983, 12693765.0], [185.073952424469, 56878550.0], [187.05314814224, 24897096.0], [187.070922888834, 7169841.0], [196.065548645302, 32801154.0], [201.076259513554, 6881178.0], [202.082996186392, 9963473.0], [203.091832141757, 11700196.0], [209.037561708176, 19568054.0], [215.091944217113, 45540404.0], [222.057912826487, 2321839.0], [224.061333736415, 316557240.0], [225.065854975194, 19218426.0], [226.057739905584, 15581615.0], [236.073581688389, 2890476.0], [241.084284214072, 266918712.0], [242.082852727802, 22182180.0], [242.113808861118, 31247515.0], [243.086918863664, 418906552.0], [244.087879713351, 32875754.0], [245.083884694317, 34083070.0], [245.102418520421, 496282494.0], [246.086942052118, 3927488.0], [246.104381502147, 46108369.0], [247.099256838605, 36816530.0], [255.098049725945, 44949432.0], [256.106489502489, 8942901.0], [257.113614660022, 348115589.0], [258.111154671539, 225329343.0], [260.106019952582, 13589581.0], [271.092946448454, 7106328.0], [283.092863658205, 12296168.0], [286.116540700788, 28928426.0], [299.123756429973, 23938922.0], [311.123743598071, 31911930.0], [313.103545925114, 15964826.0], [314.112019059855, 17126844.0], [315.119168534318, 139091990.0], [316.121760954668, 27755274.0], [317.115671168554, 8395068.0], [323.124134194834, 9863681.0], [329.153271349021, 8326999.0], [337.102993453864, 8384083.0], [339.1186928632, 11546547.0], [348.159939085995, 19818089.0], [356.134585694723, 9393398.0], [357.165585898507, 25573691.0], [371.163524965519, 21473801.0], [386.150201697644, 5663547.0], [427.153325080958, 3790746.0], [437.149979973353, 2944822.0], [517.203234692442, 22966974.0], [518.205129851345, 10282418.0], [519.202327050065, 5767781.0], [535.215134330149, 3167063.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "160", "compound_name": "C001", "retention_time": 268.99, "retention_index": 1800.989583, "peaks_json": [[72.0389617714179, 56416115.0], [76.0256553376053, 49220925.0], [76.0295086554853, 17884882.0], [77.0053275563467, 26589154.0], [83.0127800769552, 72764369.0], [83.031134902227, 10179311.0], [86.7773291870617, 23734479.0], [87.0624748029292, 7498889.0], [93.7759098981009, 12284319.0], [97.0468722156908, 49324192.0], [99.0260406168298, 118701269.0], [103.002983736029, 18397693.0], [106.894754414816, 8004841.0], [111.007632749245, 107433124.0], [117.018501739727, 52467543.0], [131.034273710906, 359133132.0], [133.013526291087, 493499083.0], [133.031172492717, 17650343.0], [135.01033343891, 29110842.0], [135.029247366931, 21569969.0], [135.046364355946, 10818621.0], [136.941594609304, 50570227.0], [138.939618370595, 53903907.0], [139.002532294836, 49931624.0], [139.056768289213, 98175121.0], [141.036538750422, 115707572.0], [141.084158860874, 74023269.0], [142.104641843961, 441884594.0], [143.015834635052, 48987316.0], [143.052340331432, 420396997.0], [143.10428859825, 31762860.0], [143.107947705172, 44080773.0], [145.049469553608, 40966670.0], [147.065597668017, 3426705457.0], [148.066687703799, 456715218.0], [149.044686744287, 2485055493.0], [149.051982158561, 15135407.0], [149.062214633403, 244773900.0], [149.068434618167, 23246006.0], [150.04583614918, 369731636.0], [150.064532557665, 20279235.0], [151.023931616767, 305971501.0], [151.041613361558, 216314524.0], [152.023573104507, 39184709.0], [155.052170983022, 14728905.0], [157.031392134453, 61582084.0], [157.049811244805, 28679691.0], [159.046994608899, 9542515.0], [159.112043200462, 43124161.0], [163.096936467212, 259054581.0], [164.096242459652, 39496478.0], [165.093540352647, 75534890.0], [167.05522365918, 82592725.0], [168.054993436637, 9530750.0], [169.031329681702, 63326558.0], [171.010634911705, 74220303.0], [173.044685418755, 35853332.0], [177.039641177724, 20626924.0], [183.047097257536, 4559958550.0], [183.057249262756, 17431309.0], [184.046358120662, 106511561.0], [184.050443416, 414898624.0], [185.026407772471, 30996555.0], [185.043991660752, 154888217.0], [185.050867499577, 29446895.0], [185.062853536402, 75038250.0], [186.047199218887, 20807119.0], [191.037148572664, 28320845.0], [191.05526102196, 16327982.0], [195.094677873356, 7614346.0], [197.059793589486, 8688331.0], [201.039634295494, 20060252.0], [201.057764327742, 27419375.0], [211.041705745044, 1447339674.0], [212.041045979022, 25597653.0], [212.046025666707, 122581545.0], [213.021020474351, 91489413.0], [213.0391072084, 57195084.0], [214.144261002848, 35457490.0], [215.05549778228, 201625005.0], [215.091952078065, 46374386.0], [216.055525333011, 17909976.0], [217.03448664281, 74746711.0], [217.052170715974, 20626232.0], [218.071997852185, 19993432.0], [219.067881752754, 18067688.0], [222.082854522646, 135778814.0], [223.081182745765, 99300044.0], [223.08893130958, 16433468.0], [229.071095584099, 18581195.0], [232.085631037087, 26441905.0], [233.083493178908, 22919204.0], [237.114642446406, 27809453.0], [239.094719461519, 123875816.0], [240.093989220693, 10465340.0], [241.091358474241, 15998965.0], [243.050410724226, 30433441.0], [244.094291460025, 51273034.0], [245.029458131547, 23650783.0], [245.102463054765, 410722160.0], [246.103646000958, 29809430.0], [254.113905808742, 22337484.0], [257.066031671279, 2765507323.0], [258.06825165759, 197732377.0], [259.045756297035, 43018820.0], [259.063114651546, 129205654.0], [259.070275285318, 18682083.0], [259.081366811747, 116924177.0], [259.141876089913, 14942245.0], [260.066192507073, 34929695.0], [271.082012120742, 19885715.0], [271.984081051135, 9431717.0], [272.089691979189, 22169503.0], [273.079719357873, 78308182.0], [273.097313808265, 16543374969.0], [273.118950007375, 92869850.0], [274.099806030141, 2287536735.0], [274.217141933613, 13039644.0], [275.076294945676, 7983986.0], [275.094216227449, 981222446.0], [275.102436109944, 129418610.0], [276.099267515345, 122244937.0], [277.090215982851, 33999808.0], [285.061379459212, 303738160.0], [286.062906536822, 68620774.0], [287.040073409788, 51679456.0], [291.090077299697, 14024565.0], [301.092508128805, 68301704.0], [303.125948109573, 351901308.0], [304.126475755685, 52106541.0], [305.105961546843, 74641578.0], [305.141578526376, 704639078.0], [306.106418430419, 10669352.0], [306.142348989784, 108317196.0], [307.137660131412, 71896338.0], [319.121110115292, 121722887.0], [320.121965587385, 18034460.0], [331.085397367351, 45683149.0], [331.120777785729, 82200798.0], [333.100808283225, 57324043.0], [334.101214968996, 15734107.0], [345.136450879654, 36564648.0], [347.116266654718, 1786077575.0], [348.117170455813, 502372522.0], [349.111470583401, 192929894.0], [350.114867228446, 38403869.0], [363.147239489188, 501421400.0], [364.14867021705, 132299410.0], [365.143392649651, 42979349.0], [373.13035299357, 19528621.0], [375.111094687722, 568049382.0], [376.111995370639, 271597888.0], [377.106990479324, 108165315.0], [378.108779821015, 22975281.0], [420.247671297531, 27440183.0], [421.171688653814, 10506179.0], [437.166396736386, 13112392.0], [465.161043379028, 95478801.0], [466.161597834963, 34006381.0], [467.158862655379, 15850483.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "75", "compound_name": "C010", "retention_time": 271.76, "retention_index": 1815.416667, "peaks_json": [[74.0648599976579, 2331310.0], [74.0982071329357, 3142939.0], [76.0323849976885, 41159396.0], [76.0656850092731, 960931.0], [77.0318554097471, 3598305.0], [77.0356123879505, 802203.0], [78.0292364748547, 1630024.0], [78.0968370928729, 805407.0], [78.126403291789, 3508136.0], [88.0656518070162, 3106235.0], [89.1201327533686, 992913.0], [90.0931616108975, 1791039.0], [90.1264570206002, 4857057.0], [92.1071978257648, 1045033.0], [94.1545338523452, 1447377.0], [102.12638819522, 975325.0], [104.093832270658, 1123315.0], [106.121149318186, 1509883.0], [106.154615341325, 4796750.0], [107.129167494293, 13689262.0], [108.055341626043, 819902.0], [108.135284721264, 2737937.0], [110.182750747843, 1218393.0], [118.154533734757, 2252994.0], [120.048795134363, 3118905.0], [120.05545372843, 56476390.0], [121.054939976441, 2509121.0], [121.058853766603, 2346478.0], [121.143231934286, 1530140.0], [122.05225135748, 2219120.0], [122.149384569157, 5315545.0], [122.182667284706, 1784125.0], [132.054968772294, 50763489.0], [134.182677176262, 1063888.0], [136.084083848357, 13966342.0], [137.059767795561, 3523393.0], [137.086878523654, 1417796.0], [138.065827841144, 3737295.0], [138.177598969977, 8467784.0], [148.083736037499, 5722935.0], [149.092952214733, 5539138.0], [164.111658794654, 4781676.0], [165.121264645112, 1118782.0], [180.139897761474, 1839367.0], [186.261753445419, 1688923.0], [195.161718039649, 597703.0], [196.16779925966, 5153378.0], [212.196331609314, 1044901.0], [213.205413147112, 4823461.0], [214.178492134033, 872909.0], [226.089494356547, 3428859.0], [229.234200053831, 1071342.0], [244.252742066233, 899323.0], [259.274769771321, 597513.0], [260.281072617886, 2767658.0], [261.290643863973, 1208492.0], [268.404490305895, 1198600.0], [276.312141526377, 951628.0], [277.318313142441, 3816700.0], [293.346593882399, 726925.0], [309.375250457867, 899895.0], [310.381078919844, 4659988.0], [311.387345297053, 24286684.0], [312.394070075839, 77119451.0], [313.396963036504, 15398452.0], [314.390552944335, 3065575.0], [314.399778898154, 1276942.0], [326.410558591205, 1457581.0], [327.385217336887, 700689.0], [327.416815902898, 1481974.0], [328.391885626277, 2521764.0], [329.397982197985, 13276722.0], [330.403963356557, 41962736.0], [331.407288294656, 8294118.0], [332.4002214553, 1539765.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "79", "compound_name": "C009", "retention_time": 224.1, "retention_index": 1606.578947, "peaks_json": [[70.0651474139309, 139112424.0], [71.0684902270135, 7777594.0], [74.0420803705567, 172011602.0], [76.0389064937465, 12494321.0], [80.0494584523359, 10633142.0], [83.0311553711466, 9481154.0], [83.0365713984882, 11928816.0], [84.0444187108419, 781379004.0], [85.0475543482753, 29552029.0], [92.0526415544073, 23291723.0], [96.0263971718118, 8694130.0], [97.0760843858935, 5191823.0], [98.0420971537648, 44148659.0], [110.042094933292, 17569164.0], [112.057757845851, 120425308.0], [113.060878117354, 11530464.0], [113.065475349947, 29433959.0], [115.068660545159, 14885084.0], [117.096785073614, 41610153.0], [128.088974937905, 3176257102.0], [129.084336283751, 31726391.0], [129.088599822012, 154452062.0], [129.092243327164, 193059260.0], [130.085882872455, 105974980.0], [130.091953806764, 12436064.0], [142.104728421893, 1378680520.0], [143.099515155453, 17230789.0], [143.104305019259, 69973033.0], [143.107987575828, 104807155.0], [144.101457214594, 47262430.0], [144.107604158414, 87979954.0], [147.09517119681, 9341143.0], [154.068219317632, 44835481.0], [157.067782241913, 61769597.0], [157.115438273807, 22409692.0], [158.063016986513, 148590120.0], [162.089012638044, 38410164.0], [163.112375602318, 67297177.0], [163.116061438833, 29137485.0], [166.071517232473, 2637997.0], [169.091734615225, 7240314.0], [169.115450239152, 13324067.0], [176.091971992079, 11420700.0], [198.076865393911, 11317317.0], [202.107669445246, 99282092.0], [216.050840264917, 25368748.0], [216.123457137849, 89587360.0], [217.125002543748, 19623810.0], [227.103101110301, 34734291.0], [230.102912184687, 1431679218.0], [232.099695135799, 98655211.0], [236.131918237478, 28315772.0], [240.087635671579, 8305788.0], [241.154860899519, 32994751.0], [243.134204923439, 100268651.0], [244.118620160097, 81705892.0], [245.126148690942, 84188858.0], [246.118713398318, 68986602.0], [246.13394892703, 10503956854.0], [247.135560589937, 1079597157.0], [248.130785854386, 761465084.0], [249.135473253515, 64125725.0], [258.157992411573, 33386236.0], [259.141670012822, 42922962.0], [260.094530835753, 26697267.0], [273.121623153072, 26043763.0], [274.12860026311, 102801870.0], [275.131105637184, 14079930.0], [330.136661226378, 17935324.0], [332.115055198097, 33155258.0], [348.147799838405, 311563864.0], [349.148833391025, 70017143.0], [349.20868703784, 42455220.0], [350.144280194407, 39912646.0], [350.2040314465, 121155420.0], [363.171374525576, 196318825.0], [363.175076842359, 32440531.0], [364.172728479024, 53615436.0], [365.168566275393, 17869772.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "60", "compound_name": "C011", "retention_time": 322.28, "retention_index": 2083.777778, "peaks_json": [[76.283885200383, 48758943.0], [76.5338715278987, 7330057.0], [81.033530773467, 24285748.0], [103.057424266746, 75855115.0], [111.026113437095, 11609338.0], [125.041734730414, 4160199.0], [143.052306505082, 69840390.0], [144.053895325187, 9336526.0], [153.072839624251, 4520937.0], [177.076273317809, 24683428.0], [181.067313356117, 5000321.0], [189.076124128862, 137616624.0], [191.091545005862, 1271941341.0], [192.093082227574, 162051910.0], [193.088516871839, 79021596.0], [203.05526208632, 7596834.0], [203.091758399588, 16094434.0], [204.099524919261, 479242795.0], [205.053116336146, 17657713.0], [205.070877855025, 12997271.0], [205.098648436094, 35529589.0], [206.096652118325, 38137097.0], [207.068717751505, 5872517.0], [215.091963730439, 57346579.0], [217.071268460144, 101151529.0], [217.107439740029, 3008061011.0], [217.120599219026, 18976724.0], [218.071421909215, 7584138.0], [218.111157422962, 135615929.0], [219.067855798403, 8668305.0], [221.084188869749, 459386964.0], [222.082806852273, 62375377.0], [223.081082300298, 43091167.0], [228.099433659776, 13084548.0], [239.055166037926, 12858835.0], [239.094698448033, 55801273.0], [241.091558016218, 4820209.0], [255.086475307821, 14656926.0], [265.110639707297, 430889044.0], [266.110398522331, 62537248.0], [267.107664435978, 35879260.0], [291.126272427249, 232033331.0], [293.122582892229, 21633679.0], [303.125958014117, 19190277.0], [304.134521280581, 20404876.0], [305.141591931944, 3473641239.0], [306.142075983677, 691061412.0], [307.137742387683, 338327260.0], [308.140557563281, 44039918.0], [316.133244628652, 16028985.0], [317.142174241451, 23656199.0], [318.149353523284, 1793017305.0], [329.142182403421, 12334206.0], [343.156260753335, 85679829.0], [344.158945743286, 19266508.0], [367.160275896842, 105372219.0], [392.168333222764, 7002831.0], [393.176681587806, 80010031.0], [432.200378434683, 189476983.0], [433.206131669451, 102761038.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "55", "compound_name": "C013", "retention_time": 471.03, "retention_index": 3168.684211, "peaks_json": [[78.0419730877832, 2368518.0], [78.0464517452347, 27659608.0], [80.0575686138474, 4852405.0], [80.0620726266786, 4335717.0], [82.077723849543, 3241627.0], [84.0889032082991, 2934749.0], [85.1012327448111, 8558262.0], [92.0621020014837, 11793478.0], [96.0889143149327, 18526121.0], [98.1045714716139, 4956771.0], [112.120196247652, 2328365.0], [118.073209605885, 6628830.0], [124.120146441277, 10267058.0], [125.132492269073, 14066785.0], [127.057380136281, 12437446.0], [130.080821990819, 8893887.0], [134.108970068474, 12657216.0], [139.148071045442, 3719823.0], [141.070083319782, 9973131.0], [144.093492865764, 5476298.0], [148.120067269518, 10514748.0], [151.057275342057, 8171723.0], [155.087332200892, 36078426.0], [156.092934927972, 5701562.0], [160.039216264642, 6051499.0], [168.096079823693, 12854502.0], [170.108456088609, 2102886.0], [172.120083708266, 5486472.0], [172.124571647352, 4753634.0], [194.197954365635, 1845731.0], [207.101729466849, 212452545.0], [209.135564514886, 2376859.0], [222.094125600635, 10427549.0], [228.187305885476, 10580455.0], [235.151268874707, 6223489.0], [242.19810450196, 1584414.0], [257.217653559754, 1323921.0], [264.10498266712, 7730254.0], [286.129147867981, 12690420.0], [297.257846347009, 7339027.0], [300.280767325326, 2056178.0], [303.213698613085, 7998748.0], [311.273627575072, 8091654.0], [312.277993856253, 1416664.0], [313.053036971607, 25723968.0], [314.296557915216, 11593408.0], [345.260912454812, 10465506.0], [353.320009154806, 61523306.0], [355.326724319955, 3463336.0], [357.136488012862, 9980274.0], [416.346688843113, 1895680.0], [430.361629333123, 1348470.0], [457.382680900654, 882862.0], [624.30876303981, 31553514.0], [626.306607666438, 7713203.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "32", "compound_name": "C041", "retention_time": 122.44, "retention_index": 1079.198718, "peaks_json": [[73.0841293753643, 962537.0], [92.9922681974622, 25809589.0], [93.5236243719193, 7832508.0], [93.9918503397022, 4037554.0], [94.9892593290089, 9273560.0], [102.528897846033, 5258508.0], [103.032878700634, 5618676.0], [106.048287181011, 17919228.0], [116.082937025519, 19358163.0], [116.088997408008, 2749072817.0], [116.093789141941, 21174548.0], [117.085953932526, 5958559.0], [117.088526521735, 137197201.0], [117.09226575013, 144026411.0], [117.095343138483, 3078493.0], [118.085738968471, 93658275.0], [118.091857064635, 7792967.0], [118.095506285782, 3082221.0], [120.088840757968, 158124.0], [129.052817882804, 2757896.0], [144.047597981883, 6935455.0], [154.03180616847, 40749504.0], [155.035134922158, 4354801.0], [156.011148185837, 2560241.0], [172.042203916163, 16922092.0], [178.047197818956, 372134.0], [190.107642341182, 143044792.0], [191.109992585577, 20336483.0], [192.104283767627, 9359612.0], [204.050979060253, 4818700.0], [205.059630310281, 24572956.0], [244.042971889438, 1521120.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "26", "compound_name": "C050", "retention_time": 128.53, "retention_index": 1117.761905, "peaks_json": [[72.0264235348245, 4721310.0], [75.0234110401587, 7374271.0], [75.0288404069534, 9420937.0], [86.9717728755449, 9553539.0], [88.9509947069327, 6380434.0], [97.088645546243, 920854.0], [100.00330732202, 18214503.0], [102.073359041231, 484549126.0], [103.002973695426, 21838182.0], [105.0182950443, 11385761.0], [108.947110640446, 3717342.0], [111.104289675305, 332703.0], [121.013504188071, 6619997.0], [125.115354944476, 203282.0], [126.07873680909, 3985431.0], [126.09126504704, 166277.0], [135.029243788737, 15067415.0], [136.028743365687, 1890760.0], [138.12768595069, 120407.0], [139.135466943364, 514343.0], [141.114666977312, 105023.0], [154.12267450124, 570893.0], [155.125838888868, 379417.0], [164.056158349268, 17940696.0], [169.146107075272, 101177.0], [202.089475090678, 1676418.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "21", "compound_name": "C069", "retention_time": 130.09, "retention_index": 1125.190476, "peaks_json": [[86.0056992427902, 2711333.0], [101.02092811015, 3817939.0], [102.01824104698, 2389368.0], [103.044500912426, 2599397.0], [134.021244935394, 7182554.0], [146.008780268064, 1367318.0], [147.080421965043, 14473000.0], [148.078270560108, 1986369.0], [150.063347848235, 15005563.0], [160.024341555837, 18657982.0], [161.023889637628, 2526313.0], [162.021068924533, 1259410.0], [162.08910170411, 10872364.0], [163.08856145602, 1564931.0], [164.085896362468, 2996801.0], [192.068147602328, 1778215.0], [205.093030465047, 15763166.0], [220.081704158572, 39287616.0], [235.106747182104, 27798083.0], [236.106761692076, 1814974.0], [237.101952207865, 2170725.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "52", "compound_name": "C014", "retention_time": 149.98, "retention_index": 1221.770833, "peaks_json": [[71.0059844923227, 3825886.0], [71.9719666199499, 2166479.0], [71.9900274909774, 5812873.0], [74.0056852185202, 1536988.0], [74.0420925124285, 85880395.0], [79.0160789578856, 8574277.0], [85.0216594051064, 4514728.0], [87.031715406872, 3536909.0], [88.0207532276727, 7725109.0], [96.0370376132644, 1390446.0], [97.026526300911, 1733657.0], [99.0373282728119, 46094181.0], [100.040639660483, 1317843.0], [101.016609964186, 4393447.0], [101.034181851708, 2732012.0], [101.982609735342, 9545469.0], [102.000154630876, 3315030.0], [114.02337740682, 1266787.0], [115.998233384024, 4797001.0], [116.002585802064, 3777476.0], [116.999837201447, 3953446.0], [119.027195812781, 3269929.0], [124.124646735598, 2915545.0], [126.977832876968, 2581375.0], [128.993436567228, 1392319.0], [134.008812371911, 2838933.0], [139.014200420375, 5051498.0], [141.02968959348, 1858095.0], [143.008967679257, 1557248.0], [148.078032847282, 11287010.0], [150.057633341253, 2497984.0], [153.047823262435, 6054496.0], [155.045390031855, 1862038.0], [156.029483507169, 6196916.0], [157.024814767971, 15561377.0], [158.024371181576, 2235917.0], [159.040363777896, 6614978.0], [171.076628128387, 174884309.0], [173.056092525207, 246443371.0], [173.073320230047, 11930444.0], [174.055469266463, 32241937.0], [174.064431830768, 4896433.0], [175.052942497634, 10359429.0], [188.079602574762, 3753549.0], [189.087411152082, 1350660743.0], [189.102579433817, 5548747.0], [191.066172973803, 28653602.0], [192.066343508406, 3746252.0], [192.085666376903, 5235061.0], [193.062734540397, 1479505.0], [204.110859488613, 15338874.0], [248.077454886349, 1066716.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "37", "compound_name": "C029", "retention_time": 153.57, "retention_index": 1240.46875, "peaks_json": [[70.0777148746335, 4628348.0], [71.0311889268447, 10348800.0], [72.0264171131849, 4675511.0], [75.5237480195228, 3311751.0], [80.5341111230064, 1113203.0], [84.5289499790363, 904070.0], [84.9978676202449, 475483.0], [85.9877142058692, 13691265.0], [88.0577152937335, 40756276.0], [89.0572770956514, 1887066.0], [89.0610580243452, 1120093.0], [89.5393289823848, 733999.0], [90.0369470098526, 22547940.0], [90.0546281186615, 1708505.0], [94.0319706510303, 4266384.0], [96.0933494808596, 4367354.0], [100.003329723351, 12633966.0], [101.028937252588, 1252272.0], [102.018321047491, 1947749.0], [113.023726033145, 15565750.0], [116.044729014453, 1283033.0], [116.052564867506, 568978681.0], [118.049483279673, 21775168.0], [118.055881458895, 2063016.0], [118.059401491989, 277881.0], [120.028311671125, 1667067.0], [132.029600927707, 72202424.0], [132.076033673692, 1072851.0], [132.083789233333, 199563995.0], [133.085424266122, 52777052.0], [134.081030944495, 7990463.0], [143.039590667104, 3994312.0], [159.07085776526, 16908275.0], [160.070533147222, 670731.0], [161.067967200907, 6626488.0], [179.052187349018, 19960617.0], [234.098540246274, 14389094.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "128", "compound_name": "C006", "retention_time": 156.39, "retention_index": 1255.15625, "peaks_json": [[70.7588135394428, 14991229.0], [74.7662475018644, 269297750.0], [75.016693771762, 29126586.0], [75.0358175233067, 9683738.0], [75.0436628332073, 197475092.0], [75.2660151925286, 27199590.0], [78.5223824605991, 12084905.0], [83.0855323069538, 6916753.0], [88.9509687651041, 12259177.0], [97.1012165180785, 4604582.0], [102.073379819497, 837785663.0], [102.966588569368, 33034000.0], [103.076739132831, 42621008.0], [104.982277886207, 21328382.0], [106.961542715112, 16081790.0], [117.018558321006, 43095678.0], [120.977112424336, 38610175.0], [120.986936580287, 28935811.0], [122.966061358401, 18192433.0], [134.016825192648, 17144452.0], [134.992736602514, 117711148.0], [135.992431091763, 12362634.0], [136.97203610622, 45386657.0], [137.008539212761, 22519528.0], [138.98766081822, 15110335.0], [151.033814496838, 272227238.0], [152.023596394154, 24841802.0], [153.003234825472, 90613709.0], [154.002895093264, 8609436.0], [154.982603098801, 33086643.0], [162.969599065729, 26713375.0], [164.949017356284, 27534145.0], [164.958664331128, 23625901.0], [164.985398334148, 25389803.0], [166.937836070126, 19164699.0], [166.974334619108, 28461065.0], [174.112685389085, 517888524.0], [175.11227584893, 254429632.0], [176.109560999585, 158140762.0], [176.985228265269, 26487199.0], [177.021621757925, 9512380.0], [178.964460933321, 34623609.0], [178.974209348109, 14658166.0], [180.943766607239, 7866133.0], [180.953527623547, 142688555.0], [180.980270856347, 15965220.0], [180.990006852001, 11759420.0], [181.952844778769, 14522204.0], [182.96930422492, 51123547.0], [189.02180578818, 99746274.0], [190.021152071509, 15336510.0], [191.000788518724, 437422428.0], [191.018428830595, 9926302.0], [191.037333648262, 7804646.0], [192.000494040896, 68163234.0], [192.006521159849, 1452465.0], [192.980256377332, 286998284.0], [192.989947314694, 21968400.0], [192.997640514717, 45716233.0], [193.016642366897, 92056978.0], [193.979542320976, 42401897.0], [194.016131240973, 14090996.0], [194.969366652325, 11015434.0], [194.977046289398, 27012078.0], [194.995741026565, 28032930.0], [195.005549961273, 41937251.0], [196.975026481271, 20217719.0], [196.984748552794, 19874468.0], [198.96424566449, 72346017.0], [199.963297827263, 5467044.0], [205.053221806375, 82933387.0], [205.107620579478, 111245150.0], [206.052336167493, 10720154.0], [207.032138830925, 426977902.0], [208.031440261093, 57430606.0], [209.011369194115, 302828720.0], [209.029050079901, 50708168.0], [210.010617857715, 35883223.0], [210.991801987911, 128071549.0], [211.000480092161, 743842504.0], [211.00805688742, 26890676.0], [211.027173442447, 12370620.0], [211.990611024149, 18083679.0], [211.999243763015, 65527692.0], [212.004888193957, 7737601.0], [212.987548322924, 12961451.0], [212.997492056665, 46711226.0], [213.003907930306, 6906171.0], [225.052738922709, 1011271502.0], [225.057028375661, 91255219.0], [226.05171265661, 114411575.0], [226.057514686039, 8046737.0], [227.022393265404, 18515063.0], [227.032031600798, 154824168.0], [227.053121853469, 84022808.0], [229.001419391767, 27757772.0], [229.012369236307, 28514573.0], [251.985356435974, 8570399.0], [252.993951473513, 57191251.0], [255.007906060993, 55431372.0], [267.009873325928, 175596459.0], [268.009674826672, 25470696.0], [269.006733543281, 13560432.0], [269.024042851997, 91390111.0], [270.02371331098, 13571218.0], [271.021086849643, 9829234.0], [283.039247376978, 1276736941.0], [284.039500186972, 189359258.0], [285.036092118329, 127250506.0], [286.036455644033, 7350962.0], [295.607327049769, 8665637.0], [297.796218685009, 9363913.0], [298.06385192993, 71565456.0], [299.039524081663, 22991839.0], [299.071009675447, 17982471221.0], [299.091280733541, 94471375.0], [299.105750743283, 19854776.0], [300.071429803414, 3279781647.0], [300.354869573157, 8525114.0], [301.067910960327, 1817775689.0], [302.066664426294, 211425913.0], [302.596538333077, 8124158.0], [303.063261329832, 58372101.0], [313.087644860317, 20393419.0], [314.094743792248, 1024035232.0], [315.094383693371, 179663587.0], [316.09117729535, 96776013.0], [317.091528595518, 10329818.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "35", "compound_name": "C037", "retention_time": 164.57, "retention_index": 1297.760417, "peaks_json": [[88.065648072109, 2909417.0], [100.05774324508, 570828303.0], [104.052663354691, 113057636.0], [115.039365172821, 6912201.0], [132.039935340714, 13068261.0], [150.084318938918, 3273009.0], [151.057218718849, 5621473.0], [174.101827649603, 69576952.0], [174.121707683095, 41793928.0], [174.129399107662, 26043834.0], [175.074182132731, 8755034.0], [176.080082088973, 6953227.0], [176.115263922415, 58860549.0], [177.087385610171, 12117618.0], [177.112969447331, 58005786.0], [178.071552708833, 4329893.0], [184.102504790013, 4927512.0], [188.037593629224, 28574515.0], [188.055489248915, 19926891.0], [190.052504774761, 9071110.0], [240.087098126988, 13755638.0], [246.115844704042, 147165843.0], [247.11526397017, 16371542.0], [248.112516183694, 15630764.0], [248.125810692553, 33707017.0], [248.131422378151, 2161708928.0], [248.146915664032, 18210297.0], [249.13338272019, 294557644.0], [250.129606017071, 227935940.0], [251.106719477652, 21879037.0], [251.128730170043, 22443020.0], [254.045550223759, 639791.0], [276.123899136767, 500776763.0], [277.126049507598, 77562674.0], [278.122767633947, 41927737.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "43", "compound_name": "C021", "retention_time": 174.46, "retention_index": 1347.777778, "peaks_json": [[72.0264091966997, 7472857.0], [88.0577088714458, 75511733.0], [100.021291862912, 145425986.0], [115.074466691225, 16771253.0], [116.052582380058, 482773646.0], [117.053536429165, 30325084.0], [118.049377960975, 14118270.0], [144.047587075185, 25734799.0], [144.065861001757, 21394752.0], [152.106985820201, 1914175.0], [172.097257258321, 132490527.0], [174.039898822532, 56190890.0], [188.092123859557, 2852792256.0], [189.092734875815, 363952910.0], [190.095005392376, 10870144.0], [192.050464793393, 8973928.0], [204.112556460432, 63942318.0], [204.123376447631, 12719839761.0], [204.134676198312, 66737867.0], [204.139941497902, 46318871.0], [205.122632691615, 1150416823.0], [205.126662299229, 458925490.0], [206.120266399826, 887840102.0], [206.126113762009, 75294274.0], [207.124053272438, 77824785.0], [208.117049207678, 12307457.0], [215.145969010933, 4760385.0], [216.088392455766, 405059144.0], [217.086705454619, 37923505.0], [218.06595654972, 27566454.0], [218.090280660191, 42294660.0], [218.102483700947, 814574173.0], [219.101982405783, 183247942.0], [228.110874054133, 11293007.0], [260.131785679153, 11160513.0], [262.110673670276, 31458181.0], [278.141910039176, 689863784.0], [279.14171697765, 106291754.0], [280.138379911323, 68542502.0], [290.105762618935, 8621932.0], [306.136776606337, 161984129.0], [307.137483661718, 26795541.0], [308.134616672218, 10569487.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "52", "compound_name": "C016", "retention_time": 179.44, "retention_index": 1372.929293, "peaks_json": [[72.7865413795848, 11053016.0], [76.0213646333752, 59206242.0], [86.0420870540736, 225533571.0], [87.0624776950782, 21372082.0], [94.031968242506, 5379284.0], [99.0624848569809, 8373743.0], [101.065578958178, 580382063.0], [102.065087486925, 29099700.0], [102.068929955634, 24457328.0], [103.062411030714, 19116993.0], [117.07243604453, 328676795.0], [118.072671501619, 17259686.0], [118.076366276482, 22067336.0], [119.070202511149, 13483430.0], [129.08861813606, 20358954.0], [129.092276040002, 25640101.0], [130.06011952178, 9655585.0], [130.067560646277, 74460539.0], [130.085939269477, 14047444.0], [131.051786739069, 77155784.0], [131.057228836848, 5892782.0], [132.053815168466, 9945148.0], [162.07652189767, 28278876.0], [166.071447902565, 2131407.0], [176.091961706958, 20359637.0], [177.039595821552, 14107543.0], [186.112644914298, 35742801.0], [187.083534505033, 2872457.0], [202.107788980815, 334102807.0], [203.091631632482, 47452203.0], [203.107437976876, 31819921.0], [204.078652652347, 15905573.0], [205.075050681063, 12835558.0], [209.110379746737, 8896653.0], [218.138865175698, 1509022704.0], [218.151727223505, 14813284.0], [219.139434277936, 162304737.0], [220.135999858668, 122208241.0], [221.140005152944, 9266678.0], [222.11182652092, 5070439.0], [224.133938402791, 5579137.0], [231.086793174909, 17467855.0], [232.082126936244, 4650017.0], [232.099725623874, 5669989.0], [291.150168877686, 853154478.0], [292.157980784891, 403452660.0], [294.155602988375, 31675973.0], [295.156542751759, 3658441.0], [322.14914268189, 3261459.0], [323.007108119393, 35075548.0], [401.984380095051, 5308469.0], [443.139940152175, 432200.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "39", "compound_name": "C025", "retention_time": 220.4, "retention_index": 1588.172043, "peaks_json": [[86.0546034160969, 4233859.0], [98.0546561234615, 5879036.0], [98.0600901779517, 9026381.0], [99.0678953395317, 3983913.0], [101.029104891615, 990685.0], [101.995140172271, 1181568.0], [114.073423022262, 62662130.0], [127.03222555692, 4696514.0], [127.081178438345, 10999132.0], [128.040085859381, 724327.0], [130.060045045821, 3511701.0], [143.06934696188, 19506953.0], [153.060394297876, 3832725.0], [154.992258346541, 18574763.0], [156.034779027088, 4913091.0], [157.089745216771, 178506862.0], [158.089661285724, 20609457.0], [181.079057613068, 5811601.0], [182.969290052984, 13920969.0], [209.098070023574, 2202098.0], [211.000467232136, 118673095.0], [211.107760650974, 15493946.0], [211.99957568137, 9779204.0], [212.117038306675, 3905392.0], [212.997496375256, 7444415.0], [227.03220797037, 13974530.0], [229.011784503816, 11805841.0], [237.016166597947, 11812605.0], [239.055356959183, 6727059.0], [240.050700289777, 3245809.0], [240.058987122192, 2666957.0], [253.047743932437, 8591863.0], [257.113532295932, 37477567.0], [258.097829676371, 104316303.0], [283.061035728532, 1483604.0], [329.15312761282, 16717103.0], [341.207275674194, 849848.0], [342.149108121168, 8368804.0], [343.149777233033, 14251513.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "52", "compound_name": "C015", "retention_time": 235.46, "retention_index": 1656.403509, "peaks_json": [[81.5257171655814, 2342972.0], [116.088989702621, 366927024.0], [117.088566719023, 18779495.0], [117.092247982898, 18608741.0], [118.085751190676, 23496966.0], [125.053035248521, 14136115.0], [132.075896410065, 24306761.0], [132.083778515899, 333711935.0], [132.089601787336, 6373323.0], [133.0728587722, 4553810.0], [133.087207459741, 24346673.0], [134.081033973201, 12128052.0], [140.076335084148, 17890106.0], [142.085157136161, 42269261.0], [143.081040162173, 15954185.0], [144.047595179679, 28255023.0], [159.070534507671, 80444141.0], [160.070519411508, 3549888.0], [161.067881506645, 3548441.0], [162.05799001229, 1293169.0], [169.078970408662, 17221701.0], [174.076337630878, 18631839.0], [190.088324913941, 66324581.0], [190.125274394584, 33897102.0], [199.072442726318, 13117215.0], [202.073511069937, 96350788.0], [204.051039571696, 31718126.0], [211.027422474273, 15347040.0], [227.066888327164, 10205330.0], [228.050593694055, 6971599.0], [230.129433815993, 22675313.0], [231.133869389741, 403614327.0], [233.13059513764, 91994730.0], [234.13482856447, 3513995.0], [238.038440194626, 10702414.0], [239.037391060781, 1905808.0], [240.034854912293, 7657400.0], [242.102443600672, 14934741.0], [244.081901779873, 12468537.0], [245.089202126751, 44768875.0], [252.053950481703, 757229.0], [258.120872110843, 149452229.0], [316.121419149075, 38568672.0], [317.12223565963, 7838937.0], [318.119318279455, 4981470.0], [326.086565186981, 916483.0], [326.108780005433, 171435050.0], [326.117824946546, 2488856.0], [327.10935199278, 40422930.0], [333.147777169734, 16086741.0], [422.166173727523, 2682476.0], [423.167519530481, 10948363.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "119", "compound_name": "C007", "retention_time": 255.61, "retention_index": 1743.632479, "peaks_json": [[74.7662269069405, 28659501.0], [75.0165394537007, 5408289.0], [75.2655505326648, 4908677.0], [78.7739813661436, 5229360.0], [85.0760482452284, 4319555.0], [85.2687580277009, 4315013.0], [89.2764898057007, 16566122.0], [89.2782060538666, 3983713.0], [89.5264619681224, 2672321.0], [96.783784673388, 8099779.0], [101.041713200275, 48886049.0], [102.041281120941, 2174203.0], [115.020972177741, 7215871.0], [119.052038377979, 7917522.0], [136.972071099239, 17080140.0], [151.033807130423, 14926420.0], [154.982575945852, 9596911.0], [164.958667018442, 13730826.0], [166.055671420874, 4951709.0], [178.974200966683, 10155080.0], [180.953525448273, 27142382.0], [180.990025741337, 6341291.0], [181.952867865781, 7869793.0], [182.969329530525, 23307021.0], [192.000421566834, 9112943.0], [192.989918180386, 21827190.0], [192.99778111437, 20801165.0], [193.016544790042, 12470944.0], [193.979653193508, 6913030.0], [195.005686443198, 35570417.0], [196.00493437914, 5265356.0], [196.984750877344, 24453721.0], [197.002488746995, 3118590.0], [198.964265232886, 21423295.0], [210.028921411283, 5615519.0], [210.991145612806, 26675189.0], [211.000507408305, 293063162.0], [211.00515948695, 12209486.0], [211.999398375777, 34586347.0], [212.004861571041, 12406371.0], [212.979805239834, 5609871.0], [212.9975042017, 26197580.0], [213.003978112468, 10831067.0], [225.01612303133, 22333511.0], [225.052797955866, 206057626.0], [226.060565492441, 3389954.0], [227.032302406818, 46629127.0], [227.052799888971, 12772356.0], [228.031372303201, 28605623.0], [229.012120567941, 23810729.0], [229.028836269725, 18833607.0], [241.047341352483, 207906852.0], [242.046565131286, 15825096.0], [254.972846682584, 13531396.0], [255.008483887711, 15342672.0], [256.071141377417, 81909414.0], [268.987902111948, 14254738.0], [269.023065645751, 20126306.0], [283.038975322888, 87835245.0], [283.077223603392, 4240542.0], [284.038765682836, 36332439.0], [284.047847560166, 16876475.0], [285.020856469373, 71628001.0], [285.037117625006, 14819510.0], [286.018722030541, 14289135.0], [287.015806645616, 11277972.0], [298.063602401123, 17817095.0], [298.100712112463, 63986131.0], [299.071055799686, 2128008628.0], [299.103103081617, 14588373.0], [300.071132690599, 357671126.0], [300.095600251131, 11128855.0], [301.067944921725, 214638799.0], [302.066308739279, 27960543.0], [303.063902404178, 11641821.0], [313.08710828569, 37410519.0], [314.094913595715, 111538353.0], [315.102720545797, 468877656.0], [316.102908849083, 85560040.0], [317.098942117172, 45726750.0], [318.100567641456, 7513554.0], [327.066907433148, 12653985.0], [328.110559855461, 95255437.0], [329.108582685471, 12644630.0], [330.106930570537, 10213951.0], [341.081343197731, 276960092.0], [341.11888367427, 11101014.0], [342.082160954159, 54098458.0], [342.127028260288, 21039635.0], [343.076683676259, 26248533.0], [343.125939758345, 5494072.0], [344.079681545077, 3228995.0], [355.096548498127, 5639384.0], [357.053452616687, 770518.0], [357.112852227816, 1419826813.0], [358.114507264212, 308133709.0], [359.109392208617, 135315300.0], [360.10918270164, 21795318.0], [361.106769057519, 2647198.0], [370.121305630407, 77253072.0], [372.117239703046, 7842658.0], [373.090157801307, 154307401.0], [374.090145897151, 40529125.0], [375.086930821141, 14879746.0], [376.088465780235, 3201446.0], [387.141801800076, 194716594.0], [388.14272049295, 54288141.0], [389.121794330345, 51552580.0], [389.139716910748, 26455325.0], [390.122870081354, 15811973.0], [390.14085468152, 4743299.0], [391.117665384179, 7388552.0], [415.13661717973, 18122344.0], [416.13820741755, 5229472.0], [417.134378998117, 2097641.0], [445.147054985178, 149695331.0], [446.149250684875, 44505012.0], [447.142729535056, 21358582.0], [448.145457454299, 5816090.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "31", "compound_name": "C042", "retention_time": 271.39, "retention_index": 1813.489583, "peaks_json": [[73.0496913278189, 28814308.0], [77.1200656369992, 2610968.0], [78.0116637721411, 1903654.0], [82.5993944596822, 2937109.0], [105.14829183878, 6300835.0], [120.052745765447, 1591256.0], [121.04598949235, 6258690.0], [124.163519100232, 5753581.0], [127.06855868316, 6761920.0], [135.077108142192, 4645122.0], [137.941234310306, 5497287.0], [142.085584756459, 19497605.0], [157.11542090916, 241699352.0], [170.234042335997, 4071716.0], [181.149572704242, 5692404.0], [182.074490789042, 9160864.0], [187.102405332504, 3278126.0], [187.108071237175, 8927372.0], [196.08992454356, 4156821.0], [197.0977124259, 4237990.0], [197.177720887346, 10094494.0], [210.069579445585, 4771734.0], [225.092168639625, 12436256.0], [240.135122398135, 10899504.0], [256.1657476594, 171285128.0], [257.168967084637, 18606029.0], [258.162446023868, 14108970.0], [278.291413696853, 3978698.0], [286.414411533465, 4701336.0], [287.113120857513, 14834782.0], [373.20242050704, 7382425.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "133", "compound_name": "C004", "retention_time": 281.14, "retention_index": 1864.270833, "peaks_json": [[73.0442774196692, 43427043.0], [76.7877765636581, 36867611.0], [82.0287764397131, 14403247.0], [84.0264189057457, 44227273.0], [87.0261244420359, 8119251.0], [89.0417212260272, 300309561.0], [90.0413382064351, 20241402.0], [90.0453293598109, 10529116.0], [91.0210449471361, 6002447.0], [91.0574195592591, 77536294.0], [92.0570057716064, 6831570.0], [100.021290957126, 40776047.0], [101.041722098231, 38070287.0], [102.037003084157, 14788815.0], [103.057402645866, 742366453.0], [104.056941844155, 50265736.0], [104.060640427731, 32476058.0], [105.036669173611, 4356477.0], [105.054350992755, 36464664.0], [105.072814053772, 42586321.0], [107.052274593264, 21289591.0], [111.02610348604, 12029133.0], [114.036949079325, 17218401.0], [115.044830373125, 17317329.0], [115.057399403328, 16868654.0], [117.036565950721, 250369120.0], [118.036189570718, 18095275.0], [118.040028705771, 25210706.0], [119.015816266648, 5679009.0], [126.036946884123, 11074836.0], [127.057374364192, 14534823.0], [130.036220392438, 62692526.0], [130.039995757391, 64758855.0], [133.067622940029, 155881977.0], [142.068329871816, 165445429.0], [143.070182252456, 18651954.0], [144.083841374779, 11601770.0], [145.06788275214, 20209322.0], [152.05263386683, 20108742.0], [156.047360880423, 9705058.0], [163.060372867003, 65510626.0], [165.057216241631, 11870122.0], [170.063258457184, 16748280.0], [173.068039789864, 43110036.0], [173.086694269178, 201267523.0], [175.060488740021, 36958850.0], [175.083532346585, 41712896.0], [176.061460287086, 15926551.0], [182.063212995492, 28363578.0], [186.09429568096, 23735661.0], [189.076169715928, 825029623.0], [191.072951063098, 51478583.0], [196.078730622868, 11852501.0], [198.094356625603, 30089811.0], [200.055578733836, 21240668.0], [200.110164270208, 18637146.0], [201.099984383691, 170434790.0], [203.055325630312, 10558307.0], [203.091763731358, 33930527.0], [205.053200643873, 18438847.0], [207.086610369153, 29693365.0], [214.962016695882, 11203354.0], [216.317732137529, 7826622.0], [217.071023488157, 72705727.0], [217.095083420724, 54995937.0], [217.121796787879, 50243146.0], [217.166426338473, 9239645.0], [217.900749229103, 7653546.0], [218.106794379465, 334685948.0], [218.111164744607, 345419754.0], [219.10442246025, 200256816.0], [221.084059323829, 134852300.0], [226.113084127754, 47047242.0], [227.116801955308, 8932805.0], [228.086848745893, 11783707.0], [230.066158666165, 13496526.0], [231.086947416196, 49649794.0], [235.119062770912, 13586188.0], [240.08721243609, 29102373.0], [242.102369579214, 23904129.0], [244.118344303396, 97250619.0], [254.102694408539, 15597106.0], [256.118437672343, 78739849.0], [260.113103825249, 47767703.0], [262.130014540454, 200988583.0], [263.138573404215, 53408535.0], [268.118306919701, 28596285.0], [270.097678093505, 12115606.0], [270.134141208722, 19974347.0], [272.113437044862, 28234289.0], [276.144462665628, 27720147.0], [277.147232129808, 769954256.0], [278.146892922202, 115217293.0], [279.143784551238, 56035231.0], [288.126437112534, 54520275.0], [289.128218919886, 16764007.0], [293.122628474483, 14301867.0], [300.144341828753, 33176785.0], [302.123699256429, 10229334.0], [302.142369213994, 57143899.0], [307.157207611693, 1278188117.0], [308.157842265781, 259423411.0], [309.153358236607, 124942652.0], [310.155034853292, 35092151.0], [313.13794281126, 9929507.0], [319.13837209334, 35159018.0], [328.158116067274, 14357421.0], [330.136513260744, 49905906.0], [331.137963917645, 11826973.0], [332.154553184823, 25824792.0], [333.160508063619, 64490793.0], [334.16898677718, 107798098.0], [335.156265735477, 16470528.0], [335.168937214244, 30819530.0], [342.136313045773, 10306765.0], [344.152591810826, 21798292.0], [350.162009338002, 27136149.0], [351.164342942217, 13379794.0], [358.167933699256, 29617511.0], [364.17811863351, 334806610.0], [365.179941921808, 79125623.0], [366.175689249457, 29985899.0], [376.178658020756, 27285941.0], [377.18063775328, 13348755.0], [390.195061114161, 13993459.0], [432.186649360652, 22112168.0], [433.192400997591, 14756847.0], [464.212596374886, 14461181.0], [465.21501265446, 8807847.0], [466.229037894481, 11598169.0], [522.237414197299, 6572270.0], [554.264791787775, 8367305.0], [555.265568698089, 6612134.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "154", "compound_name": "C002", "retention_time": 290.89, "retention_index": 1915.052083, "peaks_json": [[74.0420834639321, 120682786.0], [80.0494750602472, 12339346.0], [82.0107698705264, 8113847.0], [82.0525502295731, 60894902.0], [82.0651194565621, 69447188.0], [83.0311632951016, 17182147.0], [83.0603552165549, 26106020.0], [85.046840423611, 36500190.0], [86.0420827109742, 437807591.0], [87.0453942386005, 61802493.0], [88.0577103462022, 126672522.0], [92.0526600111699, 12421233.0], [94.0651670460976, 18848709.0], [96.0263813762539, 14381972.0], [97.0468986440212, 15794212.0], [98.0421044995257, 61798780.0], [99.06249129056, 8628267.0], [100.003287517863, 26090881.0], [104.052665196453, 62263260.0], [106.068269556965, 10590759.0], [106.894750634963, 10256492.0], [108.892711554142, 11334123.0], [108.910444165148, 11643908.0], [110.042107118335, 36696327.0], [110.908343397409, 13030309.0], [112.057747931751, 202767274.0], [113.023768186909, 24015489.0], [113.060990726567, 11748906.0], [114.073420371446, 118499512.0], [116.034576517123, 25573830.0], [118.013833408793, 16053275.0], [124.057702695463, 27174358.0], [125.053020535183, 10497273.0], [126.073371777015, 116026001.0], [128.089034552709, 1076874098.0], [129.088615400632, 49671667.0], [129.092275725785, 64644162.0], [130.050240665132, 211482345.0], [130.085929598478, 31261544.0], [131.050293706342, 20915133.0], [132.02961924114, 104192915.0], [132.047128086909, 12094980.0], [132.066113699847, 16131826.0], [136.941688061638, 81146638.0], [138.073445775264, 23634965.0], [138.939710087807, 74853849.0], [139.0686036981, 52754759.0], [139.081144509926, 34483099.0], [140.08899268638, 293228811.0], [141.092347928277, 65071812.0], [146.081595655039, 145607206.0], [147.080815648938, 17595931.0], [151.068736822218, 10434254.0], [153.084293111734, 142395683.0], [154.067420851191, 38774968.0], [154.084420613659, 52714657.0], [154.091894366848, 8040303517.0], [154.099503530777, 38324808.0], [154.104655547101, 443159050.0], [155.091615331178, 372481990.0], [155.099727288506, 1310679140.0], [155.10781250826, 49431503.0], [155.112254523726, 44722686.0], [156.105471106688, 166859587.0], [156.120166450827, 7207510907.0], [156.127862778166, 41072907.0], [157.097093417462, 32026839.0], [157.121496619714, 926586633.0], [158.099385920317, 12616679.0], [158.124946605491, 234352340.0], [160.097096389934, 45502811.0], [164.094075508998, 34423231.0], [165.084107046349, 8145865.0], [166.079422233971, 178017216.0], [166.104685302363, 80292109.0], [167.07871269313, 4507534.0], [167.082828184413, 13060281.0], [167.099713290459, 33540976.0], [168.058648244495, 5700201.0], [168.083785856497, 48614668.0], [170.082445253861, 28135897.0], [170.099553031307, 28093003.0], [174.076517369154, 49839977.0], [174.103640753562, 66052643.0], [174.112663155196, 5611399476.0], [175.112170691358, 833424254.0], [176.109466908977, 366520262.0], [176.115493491049, 47516513.0], [184.09719460417, 42599922.0], [186.112626331526, 117291912.0], [187.108107044473, 22347464.0], [194.0743897508, 8637337.0], [198.113011436307, 16774760.0], [200.128530660802, 474547422.0], [201.076108377723, 46006626.0], [201.127096169995, 52130161.0], [202.071563374098, 11705583.0], [202.125165445139, 33637559.0], [208.08987892552, 12797967.0], [211.10767888855, 43890336.0], [212.12878309912, 45875600.0], [213.13636807691, 35030810.0], [214.107807984073, 285748748.0], [215.091931295473, 234180262.0], [215.110674585538, 36705109.0], [216.104580934199, 20836364.0], [223.108076558568, 11023160.0], [225.123655999268, 36876138.0], [226.13153622958, 230503051.0], [227.13043943876, 10085174.0], [228.123249098843, 71535895.0], [228.159905893646, 362434420.0], [229.161937176139, 38367663.0], [230.11510202532, 1523196176.0], [230.139090546109, 293710971.0], [230.156245628046, 45899538.0], [231.116370377997, 120829979.0], [238.119217265137, 947506152.0], [239.121427840401, 63610601.0], [239.139249070531, 39299143.0], [240.099210617648, 7249600.0], [240.115927718166, 52952233.0], [240.123288794265, 76462964.0], [241.118888018358, 41168985.0], [243.170568177597, 125330108.0], [244.154610797799, 67993804.0], [254.129501750287, 22468081.0], [254.15027250779, 3541758949.0], [254.166344878179, 23375802.0], [255.134464422483, 9943127.0], [255.153455142685, 389823786.0], [255.17059633608, 62094050.0], [256.146875761737, 243800132.0], [257.113547269649, 157019561.0], [257.15089582724, 26466261.0], [267.116330800132, 19910509.0], [272.149988875225, 105632286.0], [273.158421055509, 86183840.0], [274.146840544661, 38353426.0], [302.178660705055, 15925694.0], [304.15803854925, 24147305.0], [313.158276970897, 15473630.0], [317.225363435622, 262506151.0], [318.226361789138, 56804918.0], [319.222337550035, 23286345.0], [328.168552290245, 125300682.0], [329.189024733197, 158066255.0], [338.153719073072, 54058937.0], [339.154593618751, 14921199.0], [356.163893265203, 202635184.0], [357.165536021859, 53046367.0], [358.15756032522, 10878972.0], [371.186890075188, 108573235.0], [372.188435718142, 25975848.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "37", "compound_name": "C032", "retention_time": 293.8, "retention_index": 1930.208333, "peaks_json": [[77.0385700377892, 5323543.0], [97.0284464523265, 17181168.0], [101.057276691524, 24373530.0], [101.061050318588, 23362152.0], [102.0545547641, 18000207.0], [107.049178092153, 5259667.0], [117.056256394175, 19331208.0], [119.049208444226, 6556810.0], [135.062499714989, 46031035.0], [144.053477738533, 13635725.0], [161.041476402708, 11508318.0], [169.079018375922, 18215238.0], [175.055505897625, 9113762.0], [176.052466278487, 24452258.0], [179.052334497828, 3213462.0], [180.090606856118, 23492333.0], [184.087743496986, 9633402.0], [193.067673166181, 17520968.0], [218.07617589558, 9295248.0], [218.090165214098, 45345145.0], [221.102841025724, 24047780.0], [248.091817520042, 9584686.0], [250.071128737698, 39717545.0], [264.123968255395, 30111084.0], [265.103712182846, 7436142.0], [265.107288629308, 75402743.0], [266.111080001919, 24900167.0], [267.086687778924, 32556612.0], [268.129715772248, 30785623.0], [282.159255908762, 17786888.0], [283.154778825553, 21397685.0], [296.160515979017, 12792658.0], [305.105780505281, 19382666.0], [321.153363611387, 47305902.0], [329.141929921441, 15317245.0], [332.158873244121, 13684549.0], [421.207975743072, 24226802.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "33", "compound_name": "C039", "retention_time": 294.04, "retention_index": 1931.458333, "peaks_json": [[70.0371775180723, 9802034.0], [79.0542666937278, 8688980.0], [89.0386794726954, 11620255.0], [91.0542504618771, 30947093.0], [100.057744254947, 496769873.0], [115.054168772455, 6832970.0], [118.065786334856, 15147158.0], [130.031878160532, 72453339.0], [147.02636157237, 5271163.0], [151.05716747583, 7189660.0], [159.094722405838, 132067111.0], [163.096954971874, 92944620.0], [165.073061690929, 21387568.0], [171.047209275619, 17771318.0], [183.083656577519, 22405730.0], [195.094697043323, 12237813.0], [218.102502561969, 5983687580.0], [280.154644213041, 824926354.0], [281.157982765931, 132165993.0], [282.15088194224, 50345725.0], [283.117879745799, 11305583.0], [292.116310171817, 28849929.0], [314.123625565021, 14770799.0], [319.157013077887, 520878103.0], [331.157793066718, 48572665.0], [333.136698745019, 225287147.0], [334.137621195451, 65125521.0], [335.132556913122, 37587085.0], [354.1735334822, 259207371.0], [355.175653733993, 74511530.0], [366.136938125334, 8687761.0], [382.167954545109, 54003502.0], [383.170213072623, 13715188.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "37", "compound_name": "C033", "retention_time": 308.58, "retention_index": 2007.666667, "peaks_json": [[73.531605989471, 771447.0], [88.2802088536002, 2354610.0], [88.2818766644288, 646520.0], [92.0363412263476, 2328206.0], [221.067303451741, 3755641.0], [222.051669040714, 10524048.0], [237.061565171865, 687333.0], [238.083098637492, 8557483.0], [240.062245509132, 10178596.0], [256.093861318806, 17484094.0], [265.057118076144, 9145518.0], [266.058334909219, 1732081.0], [269.101188102132, 9654992.0], [278.101525992935, 22792825.0], [279.072861058162, 5897290.0], [279.108770697625, 36753278.0], [280.081173889904, 6128749.0], [280.107485275548, 8521895.0], [281.087787944372, 4837816.0], [281.105519178582, 9807942.0], [282.091190977393, 3649387.0], [283.084961315329, 15684056.0], [294.132890613133, 55588073.0], [295.103547633807, 43574953.0], [311.081455573088, 1326825.0], [337.096419323323, 6588349.0], [338.09676853852, 13272175.0], [339.09323718716, 999466.0], [353.127560017149, 144550661.0], [354.128795201405, 49424632.0], [355.122537504109, 47330949.0], [370.149102508131, 10849913.0], [371.138589402205, 14600447.0], [372.141582293114, 4502669.0], [411.142649067185, 2314906.0], [412.144697958491, 466093.0], [480.136478938358, 1216442.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "135", "compound_name": "C003", "retention_time": 319.68, "retention_index": 2069.333333, "peaks_json": [[79.7880892478518, 18841042.0], [81.0447736395215, 11849310.0], [82.0287915205732, 8641431.0], [83.049137600019, 33038328.0], [84.0525192390775, 7478871.0], [87.0553285125512, 74200004.0], [89.0417142929142, 74233823.0], [90.0370022508945, 13992895.0], [91.0210436941179, 2390862.0], [93.044785299243, 7452819.0], [94.0525975127288, 10453244.0], [96.0444253536972, 10903036.0], [99.0553397906279, 10231908.0], [105.044808242391, 6408829.0], [107.052294660788, 6242866.0], [109.039650121962, 5568695.0], [110.047462837666, 5061668.0], [111.055323802391, 5873056.0], [112.039298026444, 3965753.0], [112.063146344341, 6515958.0], [113.052882942859, 8276419.0], [113.070935069309, 6091506.0], [116.06489332999, 7651769.0], [117.052272989142, 3424764.0], [119.060398059581, 5015688.0], [123.055298722957, 6914458.0], [126.036934304886, 7725659.0], [127.068555548084, 6308443.0], [129.036692025662, 122379411.0], [129.065799497037, 22459026.0], [129.072869578599, 357742590.0], [129.084157333304, 8540678.0], [130.068355771428, 19512498.0], [130.072660895986, 17001807.0], [130.076400507348, 21643851.0], [131.076042114677, 42394426.0], [132.075235945687, 15098771.0], [132.083789835617, 26794170.0], [137.070988883611, 9859706.0], [138.05493224095, 3165654.0], [139.051175003371, 7069320.0], [141.047778003792, 23946731.0], [141.065923570004, 9330027.0], [142.055705069575, 6974963.0], [144.08382621206, 24138104.0], [152.052612709208, 12445682.0], [153.047862201653, 13551007.0], [153.06050104986, 5683251.0], [154.031798596314, 9702495.0], [154.068135836281, 22462918.0], [155.063488378907, 17345256.0], [157.067778706704, 305000842.0], [157.079041955576, 23421863.0], [158.063049350607, 79873894.0], [158.071192154163, 24230537.0], [158.087223744981, 44233946.0], [159.066220496597, 14412715.0], [159.094678886574, 63040570.0], [167.063455325892, 21288707.0], [169.079013983553, 42107910.0], [170.063237400093, 16300891.0], [175.083575347646, 36260729.0], [178.068296395536, 5176174.0], [179.081486447783, 7029930.0], [180.047488487863, 6887272.0], [181.079036591706, 29074392.0], [182.087014052977, 13760713.0], [182.099591005081, 6217729.0], [184.078890320729, 22831122.0], [185.110259256924, 10498695.0], [186.094277657113, 33629523.0], [191.072955515118, 17861044.0], [194.099507858777, 7280353.0], [195.09471415495, 25188698.0], [196.078795602271, 6238390.0], [196.102396694031, 10925562.0], [199.08955397795, 9152031.0], [201.105247648349, 119861528.0], [201.112359610286, 31839556.0], [205.107609165375, 288674074.0], [206.107497510189, 35502636.0], [207.09499264929, 14009572.0], [207.103984365352, 24028098.0], [209.11035836202, 11298196.0], [210.094325451895, 13575347.0], [211.089848595549, 23856594.0], [212.097009756898, 13775311.0], [213.105228486782, 73929890.0], [219.09527736534, 8505195.0], [221.074300407885, 14508487.0], [225.105533091326, 19016199.0], [233.102475979575, 15389167.0], [242.10246806473, 19687380.0], [242.126657609235, 11066324.0], [243.134206462776, 50646552.0], [244.119452816047, 30022076.0], [245.114820894281, 11088338.0], [254.102870594529, 5350655.0], [255.134441237269, 46732255.0], [269.113908264442, 46534893.0], [270.134437529958, 7090136.0], [271.128972048701, 37425633.0], [273.144669229945, 9722721.0], [274.128730992046, 139451474.0], [275.131908166958, 15282348.0], [284.113416878425, 8739042.0], [284.137011207473, 19427028.0], [301.139887685895, 13069124.0], [303.156554156078, 27321286.0], [309.144715592211, 11863564.0], [315.155169787866, 65230453.0], [319.157101342607, 733557628.0], [320.158352325734, 176280305.0], [321.153241677135, 74811478.0], [322.157191869663, 33601762.0], [327.155355207603, 17725445.0], [333.166397555812, 53890077.0], [334.168322787397, 15415305.0], [360.184205186806, 23337977.0], [374.163526061853, 21552675.0], [399.195205285978, 19867111.0], [401.174241468972, 35504809.0], [417.205717817748, 23250105.0], [417.241711757457, 19573381.0], [418.207654920137, 17403027.0], [418.243205616146, 12152742.0], [475.229231161579, 2756806.0], [489.245871828029, 38098072.0], [490.247019499098, 8845886.0], [491.244269926889, 10775524.0], [523.250368109965, 33514393.0], [579.297280589764, 6860747.0], [595.292757936577, 18386300.0], [596.292128391308, 11382024.0], [597.290217290809, 5672650.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "33", "compound_name": "C040", "retention_time": 321.31, "retention_index": 2078.388889, "peaks_json": [[86.0600682921472, 9381159.0], [95.0603938490297, 15521059.0], [97.0397339680025, 24014067.0], [101.041727191915, 11405177.0], [109.076031398849, 6450381.0], [110.060064337551, 4270169.0], [114.054970932673, 26844038.0], [116.052581648017, 64632103.0], [127.057390248286, 25205024.0], [143.063465628786, 15227989.0], [153.066212511408, 20308902.0], [155.052193908908, 11192129.0], [171.094683162695, 145870739.0], [173.086678279934, 138408757.0], [179.063456376317, 25151325.0], [185.07395505389, 10245677.0], [189.105132424236, 17876612.0], [194.089437340891, 11945652.0], [204.1102479839, 32749740.0], [207.032182874338, 216347643.0], [212.073668395226, 6004502.0], [223.088883694464, 20724810.0], [227.121667702625, 16834252.0], [235.100064731668, 15241152.0], [243.114688975684, 96867894.0], [255.11588382923, 27970144.0], [259.141882711861, 14063033.0], [260.113279665034, 10908440.0], [285.144932643761, 43021732.0], [286.128932061527, 13523103.0], [286.148425364417, 16693436.0], [313.139639980503, 6608351.0], [375.195189950703, 13408933.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "31", "compound_name": "C043", "retention_time": 322.55, "retention_index": 2085.277778, "peaks_json": [[156.059933874872, 8912861.0], [177.039648677453, 4799821.0], [181.115563600531, 7195900.0], [193.09487906926, 15763835.0], [200.09747430305, 23843031.0], [231.116037759149, 39959069.0], [271.118058631062, 26038024.0], [280.166266545075, 7691084.0], [289.110428902479, 16656379.0], [320.145969537816, 211414148.0], [322.141612926358, 22208031.0], [331.157608063169, 11160482.0], [353.091465715207, 23781118.0], [366.135657911069, 13102339.0], [367.143453851581, 69977117.0], [379.161056373234, 27830735.0], [382.168034222366, 63631531.0], [383.168988095274, 19107154.0], [384.162965662993, 9508332.0], [394.178333716989, 15610593.0], [419.192353431449, 38878069.0], [420.193524293788, 20283156.0], [442.162856005418, 77198856.0], [443.158896747995, 35519451.0], [455.178042324859, 9719421.0], [456.186266752889, 95734993.0], [457.187818940189, 37674463.0], [458.182648048279, 18615642.0], [507.225806261072, 36709055.0], [508.226752580767, 23206243.0], [509.224447477455, 20751399.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "14", "compound_name": "C106", "retention_time": 327.31, "retention_index": 2113.024691, "peaks_json": [[107.060453875425, 16786624.0], [108.031759954569, 1145857.0], [126.078753273933, 6569465.0], [140.106992964576, 9610555.0], [223.16234404227, 2833124.0], [315.179147857279, 10357531.0], [342.191499357712, 22669547.0], [343.195452147673, 11955585.0], [352.14363537673, 164050830.0], [353.195131688136, 9878669.0], [412.227603861564, 2097760.0], [431.14909170791, 2788721.0], [431.256719028879, 8035505.0], [471.251586123075, 1314345.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "28", "compound_name": "C048", "retention_time": 332.6, "retention_index": 2145.679012, "peaks_json": [[72.5340064435056, 602653.0], [81.5458075142691, 748715.0], [132.549815754799, 692988.0], [170.086332975955, 14785949.0], [209.146835381513, 5815023.0], [249.09266209649, 6128782.0], [265.10006445182, 42029006.0], [280.122070170931, 10233102.0], [298.129092428406, 4634830.0], [312.192410839247, 3728981.0], [326.189386870785, 60628380.0], [365.164412462921, 15415134.0], [380.187494204804, 6008176.0], [381.19028863997, 4661698.0], [389.247712861929, 1064591.0], [389.265859120232, 2982934.0], [390.266611167546, 1275499.0], [401.210234296709, 11323028.0], [402.208423769061, 9147276.0], [407.175441272852, 9382473.0], [428.20358106623, 17386556.0], [429.204289307621, 8328453.0], [430.199491300068, 7298945.0], [463.284669340964, 6008338.0], [477.244130747149, 11018691.0], [478.247323567868, 8304980.0], [479.242460163612, 13437070.0], [568.243094623967, 1152688.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "37", "compound_name": "C031", "retention_time": 343.13, "retention_index": 2209.611111, "peaks_json": [[72.7865025490946, 3119452.0], [84.0570125020815, 10351640.0], [96.0569661170095, 2101245.0], [96.0933491830713, 8713172.0], [115.05421543577, 2196595.0], [129.056845534746, 17608689.0], [130.066123207302, 20961857.0], [143.031168061935, 1238230.0], [156.02646872089, 2359707.0], [170.041790350486, 9668481.0], [182.042138540521, 1578868.0], [187.081147591519, 10230195.0], [190.104681372046, 18745425.0], [191.10831419311, 24334094.0], [198.071978866131, 4511635.0], [199.081355814471, 1538475.0], [200.085103935158, 378722.0], [200.089020900464, 36174698.0], [202.09361267595, 12120104.0], [202.104399178954, 1496153674.0], [202.123405237656, 6884529.0], [203.108034494641, 185788584.0], [204.112019482859, 10298841.0], [228.031146874981, 17202036.0], [291.150224848427, 252295104.0], [292.14944436683, 42884849.0], [303.171143784156, 22701791.0], [315.135057127894, 26685169.0], [339.271102342351, 5201728.0], [340.274555519105, 1187572.0], [357.281508371165, 1404552.0], [378.173284553302, 10451091.0], [378.191794242698, 7062388.0], [386.21095819071, 8210209.0], [405.185483504135, 9722900.0], [408.094303631496, 1224219.0], [415.227090004689, 8222201.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "43", "compound_name": "C023", "retention_time": 350.31, "retention_index": 2249.5, "peaks_json": [[77.7885574396821, 1590119.0], [124.075788278623, 5681187.0], [125.083506885518, 5177663.0], [144.047612810238, 5133252.0], [166.073706194287, 3707793.0], [181.079090288901, 19322318.0], [195.094738008829, 17210348.0], [197.110298763064, 33071661.0], [198.113793195862, 4728406.0], [209.074856013102, 30425501.0], [222.081884374246, 20934434.0], [222.105547760039, 34080322.0], [225.105381556765, 43875541.0], [226.10999825976, 5271837.0], [236.085093344827, 5629641.0], [250.100377911659, 17847527.0], [252.027456629912, 1280764.0], [268.058077173001, 804408.0], [284.089633213583, 23032355.0], [294.104467454403, 17022037.0], [296.089123702051, 15944328.0], [308.089752425178, 1381989.0], [311.160339268322, 110100448.0], [312.162791273021, 14416832.0], [322.104907894833, 3119179.0], [324.066773859332, 589405.0], [336.155480659395, 24224181.0], [337.163122984553, 16293373.0], [340.097839296447, 2734342.0], [340.149205503343, 18352504.0], [341.152768689947, 10213101.0], [356.129478542785, 45440125.0], [368.092935453573, 2180163.0], [371.129225115983, 18114648.0], [372.129927984702, 7143897.0], [386.103116306562, 1141137.0], [426.135464427951, 3630137.0], [458.143591165157, 3108388.0], [459.144017929584, 899107.0], [502.204686596231, 8626039.0], [504.203250053874, 3671689.0], [604.221538169222, 1054387.0], [605.223365106083, 750123.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "52", "compound_name": "C017", "retention_time": 363.28, "retention_index": 2321.555556, "peaks_json": [[71.5249297468395, 246824.0], [72.0444156740603, 1726774.0], [96.0444072131039, 11266100.0], [112.039308708706, 6790422.0], [113.047087267754, 595753.0], [138.054901673707, 1710118.0], [152.034126557822, 21633027.0], [156.023701807881, 1967786.0], [160.039220578349, 32923367.0], [164.034044369769, 499581.0], [166.050528490317, 6718530.0], [168.059981182251, 4640395.0], [178.04953633373, 8240390.0], [186.094306390545, 25321594.0], [187.097681648484, 6160124.0], [199.065318185637, 8233103.0], [200.04959610159, 6582750.0], [207.047215024998, 11624832.0], [209.062482948667, 4620342.0], [228.104835108508, 12976891.0], [234.058024007269, 4152098.0], [235.041774349505, 9911154.0], [236.073540813578, 3485184.0], [238.053507699979, 3142392.0], [242.114336943818, 20725836.0], [251.073039314037, 4069211.0], [252.068681412175, 4503979.0], [262.106485915524, 7277480.0], [263.108393668682, 3276005.0], [270.073861516055, 5128172.0], [283.082109287145, 12423548.0], [286.104988585487, 39154375.0], [287.107464137544, 10058759.0], [294.079077738347, 832223.0], [302.111577044952, 2758207.0], [324.10782685991, 1874408.0], [325.091831782177, 2035733.0], [333.122988617868, 4182643.0], [339.155423098214, 20744911.0], [349.103055195824, 238665.0], [366.118429355055, 3199120.0], [374.14466736748, 4720531.0], [384.128590697433, 3181947.0], [397.131397320935, 5250056.0], [411.169866084604, 1673162.0], [462.216349668248, 6932026.0], [474.17880037619, 2245645.0], [475.181385923857, 2942038.0], [481.194310772398, 481103.0], [564.229867412985, 1096065.0], [565.232671046918, 455344.0], [566.230541338632, 549961.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "36", "compound_name": "C035", "retention_time": 419.04, "retention_index": 2687.619048, "peaks_json": [[95.0603974165688, 32407725.0], [96.0682831727683, 18886041.0], [109.076038591831, 7982766.0], [188.128421865281, 16057927.0], [195.094898298977, 19148777.0], [199.126238521047, 6978513.0], [204.099626323395, 456431665.0], [205.098899425485, 31710600.0], [207.131269678805, 1766648.0], [208.102696883827, 8646753.0], [209.110448313553, 15791517.0], [219.094951156149, 7933252.0], [222.118247897013, 9312287.0], [224.121505558916, 9523093.0], [227.127097239983, 9458739.0], [233.110208428279, 8712578.0], [235.126196735619, 11049396.0], [243.122924475103, 38841337.0], [245.066317789903, 31579845.0], [262.137112258936, 6121680.0], [271.118026464116, 33196335.0], [323.184126924107, 11429234.0], [331.157780054126, 26531872.0], [361.168017007879, 75479202.0], [362.169988150521, 20893295.0], [363.164412931753, 17536320.0], [404.173578579216, 14430179.0], [448.200200932766, 16691765.0], [449.202614049514, 12609750.0], [526.301181556855, 5373746.0], [528.299310062466, 5674753.0], [606.30762070488, 4480742.0], [607.310524726956, 5466162.0], [621.33034309982, 10593067.0], [622.333291642746, 5309767.0], [623.329947150646, 3299604.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "28", "compound_name": "C047", "retention_time": 422.18, "retention_index": 2713.859649, "peaks_json": [[84.0808191171686, 103468958.0], [88.0577475337021, 8848518.0], [98.0964571576452, 16061374.0], [99.0998078996579, 2174349.0], [100.00327941202, 7260138.0], [112.112091323483, 16111434.0], [118.104687668833, 2169177.0], [139.068634728094, 7008898.0], [155.107952200175, 30701320.0], [155.112350628434, 8291470.0], [183.13107483676, 16644478.0], [185.146721109425, 3122275.0], [197.146708574463, 2805993.0], [203.139197668849, 3424101.0], [215.140027552841, 9165781.0], [229.155358701312, 22347634.0], [244.178463814469, 1523884.0], [257.186632571696, 16541112.0], [258.189911048901, 4297129.0], [271.201952016643, 4903824.0], [273.217586753219, 5116647.0], [301.194683298178, 5009860.0], [372.267671753689, 7130700.0], [373.175782428382, 9590811.0], [374.181671825121, 13597700.0], [388.299098027846, 1856218.0], [547.389445054236, 2088026.0], [548.391059375424, 1164631.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "40", "compound_name": "C024", "retention_time": 424.04, "retention_index": 2730.175439, "peaks_json": [[82.0651263569676, 25308880.0], [92.9923118680449, 16012167.0], [94.0651723611115, 18262450.0], [106.894778739843, 8499083.0], [108.892755028855, 10025072.0], [108.910464238813, 10018665.0], [110.042100519649, 5719833.0], [110.908368345928, 10546721.0], [113.065488251705, 3653171.0], [146.117107655767, 32728599.0], [154.068046860701, 10256673.0], [167.099734800349, 27569474.0], [174.10381124341, 10875667.0], [174.112715553449, 1374226795.0], [175.112210626881, 186301499.0], [176.109484907921, 77341701.0], [176.115627055979, 11947090.0], [183.14363558598, 3122862.0], [198.113272140702, 5672910.0], [202.14398863116, 5224970.0], [211.162373182354, 3984101.0], [226.113237521737, 8140673.0], [237.141986562463, 8791332.0], [239.157252324119, 6947219.0], [256.118482093067, 12826496.0], [269.1682924135, 14348202.0], [288.144510500905, 47092313.0], [289.147739066377, 14621715.0], [383.181393903392, 36640225.0], [384.184939233516, 13794476.0], [415.190604017868, 5365814.0], [416.191186535682, 4499496.0], [440.221484659875, 8682110.0], [444.228496623713, 32384256.0], [445.230540241054, 13763485.0], [482.218855944403, 8976329.0], [530.271895174229, 23060424.0], [531.272877641484, 12909294.0], [532.269866294195, 6721522.0], [545.295284438011, 6399860.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "43", "compound_name": "C022", "retention_time": 424.58, "retention_index": 2734.912281, "peaks_json": [[81.0573376366625, 3562488.0], [94.9892845847694, 3674630.0], [104.052672604488, 21418307.0], [110.096434596163, 9969661.0], [114.073428499901, 155475232.0], [116.089026787899, 1574885266.0], [117.088575456065, 70784735.0], [118.085795569372, 34843255.0], [129.096900718872, 103842083.0], [130.096424956022, 3537439.0], [130.104732313687, 128212693.0], [131.104195171215, 4285997.0], [131.108106912226, 5547407.0], [141.096739267978, 4815919.0], [142.104767574255, 509329028.0], [143.108017488306, 39968261.0], [144.120327874097, 2393485501.0], [145.12173923044, 77539295.0], [146.123009722424, 16238684.0], [152.088973772447, 5357544.0], [154.104708801686, 63215785.0], [156.120247878266, 418910163.0], [160.097244503421, 583186312.0], [161.096687688088, 73127265.0], [162.094031165753, 41078258.0], [170.08258812398, 13533638.0], [172.0972937679, 688687598.0], [172.132676016457, 3677741.0], [173.097351471245, 93145255.0], [182.13592579777, 10898812.0], [186.112685146004, 83531516.0], [201.136154093747, 101891375.0], [202.135625702837, 7645841.0], [203.133082621727, 6458697.0], [269.186400344032, 4397744.0], [287.179115764836, 8122367.0], [299.233271021225, 12118602.0], [303.209981393679, 17356689.0], [329.225591576827, 39029170.0], [330.227101851677, 22295674.0], [331.221579609236, 22559073.0], [346.258691633891, 7261684.0], [347.253540501442, 2643142.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "37", "compound_name": "C030", "retention_time": 429.44, "retention_index": 2777.54386, "peaks_json": [[78.7740531759659, 645618.0], [79.5357286288103, 801248.0], [81.0335514238126, 13297955.0], [115.292633558058, 424452.0], [225.016197747059, 652487.0], [230.078810032037, 4830561.0], [255.086554559247, 10405199.0], [315.102721812664, 44899033.0], [316.102389737487, 8795064.0], [317.081716363089, 7692971.0], [317.141985119681, 6662863.0], [318.082488852615, 717401.0], [319.078790440608, 1439712.0], [342.149036618437, 10085625.0], [343.15728471608, 11595391.0], [345.13655980155, 8350972.0], [371.129441802782, 9740712.0], [372.129827086617, 2220080.0], [385.108311678976, 1210089.0], [386.134294504807, 3000813.0], [391.117143776424, 1641688.0], [422.115869133579, 1065019.0], [423.123156299875, 1273668.0], [430.15356607848, 5088240.0], [445.147122221048, 24141183.0], [446.149390657122, 10155114.0], [447.142657769277, 8046928.0], [448.145703168269, 630739.0], [457.148443398341, 594920.0], [461.169944823223, 2623695.0], [461.178812403343, 52320696.0], [462.180517288488, 18531358.0], [463.176454840769, 7765411.0], [464.17694772706, 3514790.0], [533.219885049753, 5925076.0], [537.196467484454, 1477548.0], [616.232702617502, 612011.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "33", "compound_name": "C038", "retention_time": 442.98, "retention_index": 2907.222222, "peaks_json": [[99.0804884227928, 3200739.0], [106.065225480003, 8906112.0], [117.07012981231, 22591795.0], [118.065215169466, 8817869.0], [128.062047037701, 6952364.0], [143.088680889014, 22230277.0], [148.075647089784, 7462412.0], [167.088723643923, 7473684.0], [169.104319112695, 10907533.0], [170.108122394932, 1128824.0], [185.095395837561, 3577942.0], [185.132380916644, 3362634.0], [193.104078598795, 4431494.0], [211.111807798743, 8977996.0], [211.148156111988, 6752012.0], [212.110165228441, 6784988.0], [226.089535059062, 15185348.0], [233.102515965042, 7940032.0], [255.122979031483, 7906659.0], [261.167212087518, 1694859.0], [273.167378839384, 3167347.0], [292.172909927809, 2141806.0], [351.217488143476, 2845076.0], [392.214532169021, 2391046.0], [393.227141019897, 5900852.0], [460.283095533751, 1163129.0], [481.262106443751, 6423818.0], [482.264034187953, 2330060.0], [484.280021734427, 3011739.0], [552.348366341111, 2284701.0], [566.351974463013, 2747288.0], [567.27727231121, 4861778.0], [568.279454709462, 3420002.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "38", "compound_name": "C026", "retention_time": 466.68, "retention_index": 3130.526316, "peaks_json": [[136.039304645197, 22701241.0], [139.038996520846, 745717.0], [159.047273175015, 8890554.0], [162.054978603596, 570773.0], [167.033840626288, 6408534.0], [187.078483525238, 4990846.0], [192.066380296325, 8265523.0], [196.060509740673, 12112124.0], [208.060638207996, 5353250.0], [227.073605801185, 7713301.0], [234.074893224332, 14841417.0], [235.07936789149, 937541.0], [259.141764658932, 22735857.0], [270.115652387086, 17104463.0], [298.110609077946, 33064195.0], [299.113567689431, 8775380.0], [300.144316983652, 34040196.0], [310.11043214709, 4131584.0], [324.12633578117, 15927030.0], [358.149702869035, 13042085.0], [376.161028159043, 7153436.0], [414.176139400716, 9074555.0], [415.178595464901, 6276356.0], [443.184966351151, 1475104.0], [478.210856498545, 18468268.0], [502.419688454427, 603309.0], [504.209456792547, 329424.0], [504.22591790075, 14337099.0], [505.229611771036, 9594940.0], [506.224401680961, 4137829.0], [552.266802257116, 6209498.0], [578.247193943156, 1696639.0], [579.248662341027, 926190.0], [594.27700383899, 4948544.0], [595.281245956406, 5439786.0], [608.312095522762, 2270125.0], [627.308707841513, 2019744.0], [684.329277730748, 2352283.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "131", "compound_name": "C005", "retention_time": 470.86, "retention_index": 3167.192982, "peaks_json": [[71.0855421479009, 5231278.0], [77.0385664511503, 17152253.0], [82.0732634362063, 9054909.0], [82.3283746811685, 1196631.0], [88.3283941477269, 1028014.0], [91.0542569755102, 85402696.0], [92.057636778598, 7355697.0], [92.08419302531, 1132732.0], [94.0733070011291, 3889576.0], [108.08883876221, 4337453.0], [108.09331080561, 5382482.0], [110.104557499963, 3684338.0], [120.088927025685, 5840462.0], [120.093363991862, 18136057.0], [121.09700673659, 1481503.0], [122.104467455438, 6342814.0], [122.109007817844, 5501422.0], [129.072703863173, 165347599.0], [130.072766970682, 8011610.0], [130.076487415793, 7214640.0], [132.093332978219, 9521817.0], [134.104632630405, 4460893.0], [136.120209954776, 3822389.0], [136.124634436885, 1961464.0], [137.132483969006, 11512690.0], [138.135748313291, 1167964.0], [146.104336778046, 9451302.0], [146.10895874309, 9625734.0], [148.124535089325, 8543753.0], [149.13252530075, 23335319.0], [150.135578678231, 3366619.0], [151.147979664568, 6653472.0], [157.10102000482, 20469233.0], [159.116757656893, 51375551.0], [160.124577046282, 25802247.0], [161.132408952607, 30671465.0], [162.135832350855, 5512666.0], [162.140260203304, 5791727.0], [163.147965907767, 29954453.0], [164.151233259397, 5771386.0], [165.163369242261, 5318399.0], [169.104410526453, 8062623.0], [171.116827012348, 18246416.0], [173.132450599756, 25484464.0], [174.138185081777, 9689089.0], [175.148155219678, 15800437.0], [176.15153622842, 2909924.0], [177.163609702921, 14021529.0], [178.166602029859, 2005736.0], [179.178718089774, 4578526.0], [185.13242973467, 14730920.0], [186.140223452716, 2426501.0], [187.147936033357, 12024278.0], [188.152967971112, 2450425.0], [189.163587703438, 14828774.0], [190.166699474079, 2753204.0], [191.179353688003, 9287015.0], [192.182618296882, 1468952.0], [193.195126791908, 6291696.0], [199.148125910147, 17515810.0], [200.155899410209, 5929850.0], [201.163606372509, 16373494.0], [202.166963586276, 2963997.0], [203.179597701892, 25899263.0], [204.18285719336, 4724938.0], [205.195196169602, 8800208.0], [206.202938133338, 4573220.0], [207.209932530154, 4634568.0], [213.163606081894, 27771946.0], [214.166941808588, 7248493.0], [214.172003388011, 2560619.0], [215.179278703734, 15579899.0], [216.182607084588, 2806267.0], [217.19503711512, 22623441.0], [218.197999976334, 4283364.0], [219.210613084576, 17835045.0], [220.213542545681, 3107974.0], [221.22585465571, 1112010.0], [227.179184150695, 10266249.0], [229.195092245233, 8479599.0], [230.198520405678, 1512297.0], [231.209855103064, 6631668.0], [232.213536523501, 1154923.0], [233.225592367444, 20781341.0], [234.229302168729, 3671518.0], [241.195034760735, 7453795.0], [245.226162187032, 10987311.0], [246.233759914797, 3928238.0], [247.241903470725, 34088599.0], [248.245559155714, 7136408.0], [255.210974513013, 52501395.0], [256.213852907184, 11854021.0], [259.242308351489, 14234632.0], [260.250198864262, 3651020.0], [261.258138270148, 1401051.0], [269.22650899089, 1870329.0], [273.257550597912, 10507133.0], [274.265991951803, 2894052.0], [275.273489793873, 9588486.0], [276.276406531617, 1902902.0], [285.257454346804, 1168905.0], [287.273437026002, 1780360.0], [290.205978284428, 3403602.0], [291.214287296408, 3280585.0], [299.273490922892, 3083859.0], [301.288738927544, 12588147.0], [302.291964727734, 2839173.0], [313.288908703295, 4682652.0], [325.288562601968, 3791998.0], [326.296976016767, 10070070.0], [328.312060049446, 31304469.0], [329.320206601031, 103557452.0], [330.323340895114, 33413403.0], [331.326525286967, 4234508.0], [339.3045672974, 13077766.0], [340.312371786765, 8034300.0], [341.315200175342, 2483611.0], [342.327498389436, 2394411.0], [346.263737151805, 1026815.0], [354.32383876836, 21123999.0], [367.335904659768, 5021631.0], [368.34317293615, 92837071.0], [369.347017588821, 32248471.0], [370.350561179242, 4967588.0], [425.359787963844, 1281367.0], [429.354633109529, 1368500.0], [443.370317749092, 18463087.0], [444.37413582235, 6464131.0], [458.394395914106, 33036024.0], [459.396960465854, 12742119.0], [460.400687283673, 1861667.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "36", "compound_name": "C034", "retention_time": 472.04, "retention_index": 3177.54386, "peaks_json": [[79.054276509157, 50410573.0], [79.9256271001622, 36323371.0], [81.0699028490817, 65792852.0], [81.9236143390691, 35303738.0], [83.0855197742773, 18108705.0], [93.0699125441727, 55534987.0], [94.0777641868923, 7428152.0], [95.0491703642809, 3995554.0], [95.0855228641286, 86321279.0], [97.1012304653706, 14710484.0], [105.069966409147, 82496797.0], [106.073243719929, 8197837.0], [106.077731236607, 8811881.0], [109.101180470828, 48620387.0], [111.116884954921, 13068754.0], [115.054173067603, 18587691.0], [117.069989480068, 42990806.0], [118.077691617587, 9087869.0], [119.085572568403, 74987843.0], [123.11679448774, 26328027.0], [128.061976196738, 11577519.0], [131.085646471898, 48783281.0], [133.1012370695, 52201958.0], [135.116884989063, 43702141.0], [143.085500237204, 39176611.0], [145.101085467268, 86974867.0], [147.116848701127, 45103339.0], [154.078965344867, 10956674.0], [158.107366995179, 10730788.0], [166.072565291926, 4763479.0], [181.103947567113, 6771507.0], [257.226481917835, 3067305.0], [271.24217886118, 1666197.0], [327.30434938533, 8322688.0], [445.38549209862, 886812.0], [456.378147711695, 1982267.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "28", "compound_name": "C046", "retention_time": 473.25, "retention_index": 3188.157895, "peaks_json": [[169.091814824045, 15401811.0], [181.055328401712, 7488355.0], [181.067404235639, 10688882.0], [224.0738886392, 10720860.0], [243.122997622351, 82545248.0], [250.089657359438, 11357700.0], [254.084524085365, 19125123.0], [255.087579796205, 6979457.0], [270.134154286255, 10720655.0], [292.1001454618, 9510818.0], [317.141993943707, 6884769.0], [323.112474020727, 5931066.0], [340.139652175563, 6005615.0], [356.134491294237, 22977941.0], [382.15043389183, 23731272.0], [402.194149068429, 11077599.0], [472.200233326038, 12359994.0], [473.201914910151, 8470607.0], [562.252270006814, 19690025.0], [563.252100037042, 8694890.0], [609.314457944314, 1306961.0], [628.305877521448, 1867711.0], [636.271611633537, 2746784.0], [637.272297794106, 1540253.0], [652.303888309006, 6730465.0], [653.306439891693, 3895432.0], [654.302726532633, 876671.0], [666.319802928903, 1899563.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "35", "compound_name": "C036", "retention_time": 475.39, "retention_index": 3206.269841, "peaks_json": [[107.085516154551, 9483947.0], [121.101152855244, 10618347.0], [145.085572412304, 8259660.0], [179.05223246647, 6363569.0], [197.086498039355, 17329105.0], [230.078829355435, 6684386.0], [251.037265753883, 34549444.0], [254.198163028426, 7344596.0], [267.210625620691, 772644.0], [269.168361439502, 5940302.0], [271.118092199178, 63188229.0], [281.226188330672, 1420828.0], [282.234387687099, 1523339.0], [326.965485885604, 32638471.0], [329.141579694069, 7241551.0], [338.123672322283, 2935042.0], [341.017166438337, 179645236.0], [343.244425613751, 3330598.0], [344.247836580119, 12333391.0], [351.304108530897, 3416820.0], [352.307926065663, 1042419.0], [366.32751353275, 1426870.0], [372.284344328841, 936678.0], [385.023014471137, 16619837.0], [387.002440614842, 40889160.0], [387.071811234133, 47441240.0], [399.075385167548, 11818432.0], [399.32843302461, 2121975.0], [401.053626852815, 143645547.0], [417.103726002997, 29001031.0], [461.090278099879, 64865175.0], [491.122509223354, 28003209.0], [535.109167132583, 30457185.0], [623.183374016273, 39315704.0], [639.37155606433, 1716606.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "38", "compound_name": "C027", "retention_time": 553.98, "retention_index": 3689.428571, "peaks_json": [[77.8176745906921, 1105498.0], [78.0684636990198, 96306.0], [82.0732795848055, 9728206.0], [83.0855186685394, 3813751.0], [84.0570203051836, 24187326.0], [96.0889137639502, 13565062.0], [110.104528290505, 4331643.0], [125.132499434281, 9242936.0], [137.132564763949, 12643663.0], [151.148014765965, 272037.0], [165.163722354008, 6773696.0], [221.225726286574, 177335.0], [239.094687744633, 26374355.0], [241.091546207015, 2365852.0], [252.267876882654, 725613.0], [264.267689650579, 609854.0], [279.071777922903, 14927474.0], [280.263490027391, 3433705.0], [281.26667063529, 618451.0], [283.245428279181, 11477561.0], [295.103228182222, 8954116.0], [309.260963609748, 3057013.0], [310.263897463589, 2019257.0], [311.254766620926, 552885.0], [311.276719257874, 66644267.0], [311.297431981013, 382907.0], [312.280109979739, 15093727.0], [313.273076732248, 5643033.0], [313.282260329117, 7566843.0], [314.276738618869, 3451603.0], [338.287235073685, 2209958.0], [339.29029588596, 4425253.0], [352.302761596925, 3169411.0], [380.297965788857, 180319.0], [408.329164396672, 436036.0], [503.107984232703, 8240469.0], [576.519464198185, 921322.0], [577.52028426797, 362736.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "11", "compound_name": "C120", "retention_time": 685.09, "retention_index": 4126.458333, "peaks_json": [[75.0229692071453, 2301993.0], [93.0698779063908, 1663778.0], [103.054293606216, 15510427.0], [105.03356058112, 2066627.0], [107.049209583129, 2707336.0], [117.070003671357, 12306337.0], [131.085664276014, 3224819.0], [151.057109467382, 1307911.0], [152.061836547775, 1997804.0], [165.069686482543, 3244386.0], [167.085333294048, 2425647.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "37", "compound_name": "C028", "retention_time": 686.64, "retention_index": 4131.071429, "peaks_json": [[77.0385523178361, 7668362.0], [78.0464678776025, 17319313.0], [79.0542606689319, 2904348.0], [88.9510113857997, 2439712.0], [89.0385704861689, 3355834.0], [92.057660976223, 2879321.0], [95.0491811761544, 1998774.0], [102.04646725429, 3400914.0], [105.069957582721, 5675971.0], [115.054182654207, 9716653.0], [118.077720405861, 5394116.0], [128.061981218478, 4093835.0], [137.008549033237, 5914490.0], [138.987684351396, 2553780.0], [141.069849381195, 2749159.0], [153.003209528696, 5025385.0], [153.069742444283, 2210223.0], [155.085611606336, 1761830.0], [161.077981144155, 2605379.0], [169.034685505322, 4162150.0], [185.092175287606, 1912104.0], [192.008016238982, 1261671.0], [193.016675702985, 7164164.0], [194.99573281518, 18486379.0], [196.975032053094, 14363577.0], [208.101122598463, 2611232.0], [208.105724404211, 4517486.0], [209.081187187617, 10329646.0], [225.042800158645, 335927310.0], [225.075711292344, 4851132.0], [227.022154115241, 61980398.0], [229.001495256691, 15378341.0], [254.999091183823, 2546060.0], [283.030754349748, 30753432.0], [285.027184878933, 4699884.0], [359.167478739011, 3613836.0], [429.088685133481, 14549168.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "28", "compound_name": "C045", "retention_time": 687.16, "retention_index": 4132.619048, "peaks_json": [[105.999073433196, 1775283.0], [160.953991092503, 1226737.0], [177.984755523284, 1479527.0], [180.00042964013, 1385258.0], [180.943758608915, 2947399.0], [180.961381219577, 1317069.0], [195.995454001979, 3008113.0], [196.992752093539, 2120075.0], [197.974508055988, 2732236.0], [198.95441899853, 1451189.0], [212.970014961884, 2160212.0], [213.006147303489, 2386663.0], [214.98560992714, 3498027.0], [220.957069324217, 1204344.0], [222.936453968368, 1331807.0], [229.019119616188, 6915685.0], [230.00074243328, 2982993.0], [236.98832473252, 1185682.0], [240.946899738586, 2559944.0], [253.982966844011, 1811236.0], [269.977845781938, 2553313.0], [270.975426915952, 1846637.0], [270.993770069105, 3843846.0], [297.079403794841, 2265634.0], [298.934550867121, 1902191.0], [328.980928284848, 2078425.0], [330.960641905517, 2496978.0], [372.953096157169, 1698848.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "50", "compound_name": "C018", "retention_time": 687.52, "retention_index": 4133.690476, "peaks_json": [[74.7638980336922, 1315359.0], [92.0621253034594, 11206795.0], [96.0041781292944, 2402236.0], [96.9938357952532, 2816247.0], [142.949133200664, 1632731.0], [146.07253965804, 5600562.0], [146.938422598673, 3339085.0], [147.080066384351, 3363357.0], [156.093186007163, 2830628.0], [164.949030139958, 6260392.0], [178.964482148007, 15193545.0], [193.979588455388, 3340202.0], [194.977060323591, 1971786.0], [203.000954298774, 1743787.0], [209.011554808631, 115823584.0], [209.029113642814, 19239207.0], [210.01053536351, 13525043.0], [210.02856105016, 2845220.0], [210.990970491228, 26624333.0], [211.00836812627, 11453500.0], [211.990172506941, 3030372.0], [223.027138632897, 5388498.0], [226.041539764125, 55568400.0], [227.039590062704, 30315831.0], [228.021238834046, 8540695.0], [236.952057886642, 1637840.0], [238.967668016334, 4121826.0], [239.004151623349, 3285037.0], [254.962852894029, 7306850.0], [265.020169474237, 42733124.0], [266.019164029332, 8639027.0], [269.014505230573, 2878028.0], [281.051364215883, 177490258.0], [282.049803555434, 38689430.0], [284.029739945336, 7339074.0], [285.009414657485, 21693770.0], [286.009062250596, 5316029.0], [287.006757898035, 4613451.0], [312.950339368404, 2870255.0], [312.986211377174, 2448284.0], [313.019993142226, 1479514.0], [326.982724315442, 4863722.0], [344.975776862771, 10267994.0], [345.976092174038, 3016933.0], [346.046486912175, 1754291.0], [346.973191534072, 1590963.0], [382.97408022551, 1514772.0], [386.969422084375, 2096957.0], [402.964369782575, 1172149.0], [493.152823320977, 2513229.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "57", "compound_name": "C012", "retention_time": 687.83, "retention_index": 4134.613095, "peaks_json": [[78.0419846383593, 1742200.0], [79.0497716096318, 1893817.0], [85.0284186196566, 2191757.0], [121.046741626167, 6162741.0], [142.078087888737, 3381352.0], [192.997735629267, 9539743.0], [195.029110650825, 3772846.0], [205.016711322548, 5926636.0], [207.066696618797, 3714385.0], [209.098935410027, 6173585.0], [213.05754958053, 13341991.0], [219.06802937228, 2601724.0], [253.016653119059, 43935840.0], [269.047850642358, 4644691.0], [271.027137265637, 6759639.0], [281.085992168442, 2140320.0], [284.047997947258, 8403825.0], [311.073606748707, 3371803.0], [313.113777264345, 2391990.0], [325.985953604199, 8513850.0], [327.03525664153, 49155384.0], [328.035343658, 13109000.0], [329.014530869431, 3595462.0], [331.063707530223, 2063612.0], [343.084122931946, 3769846.0], [345.046169172075, 8812838.0], [353.090427317747, 2832675.0], [359.09769204202, 9873384.0], [360.028136457829, 10686927.0], [360.169639740951, 3818378.0], [371.040514349465, 1472266.0], [387.002413998209, 12940469.0], [387.071825807939, 15096984.0], [389.068871345424, 1810336.0], [402.055174276849, 12479459.0], [404.05195192305, 1405422.0], [458.971973456131, 1214840.0], [459.041861218696, 1286084.0], [460.952039584771, 4371596.0], [461.021207128847, 2869881.0], [461.090256355859, 17842323.0], [461.951796665319, 1222018.0], [462.091555156095, 6970195.0], [463.088708091285, 2556050.0], [475.072310244956, 13564752.0], [476.003821454759, 1471505.0], [476.143434019655, 13026182.0], [477.140480798609, 4944561.0], [478.141485242814, 1506934.0], [479.101672410454, 3603024.0], [490.12632015072, 18188437.0], [491.122346777972, 10290558.0], [549.162553092955, 24746614.0], [563.144239233773, 12735845.0], [624.183209223215, 7134906.0], [637.164550513183, 3866368.0], [698.205944560218, 1919968.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "43", "compound_name": "C020", "retention_time": 687.99, "retention_index": 4135.089286, "peaks_json": [[109.052235628516, 1922885.0], [111.044058476785, 1730416.0], [133.064909307365, 1579533.0], [137.041722086745, 2474039.0], [194.053642118165, 5252308.0], [212.061782732582, 10437319.0], [267.034768010352, 4429084.0], [267.068824022318, 27744081.0], [268.069192256745, 2367920.0], [310.970568727813, 3126083.0], [311.004219192148, 2666091.0], [325.055731606087, 7634729.0], [327.965549188207, 5442532.0], [328.962716535303, 2722019.0], [339.03821058645, 6627839.0], [341.051986399316, 1671451.0], [342.996634492902, 3939816.0], [345.115297423962, 3938049.0], [358.067243216398, 3526875.0], [361.025211906011, 6516476.0], [388.003000430725, 3422825.0], [388.073272089579, 4224454.0], [399.005054559559, 4141766.0], [401.984326631505, 5585170.0], [402.98179623463, 3562508.0], [416.036473280551, 7221552.0], [417.033665098569, 4129234.0], [417.087073648909, 1945166.0], [418.994970709551, 2648178.0], [430.088321970134, 10765018.0], [431.085366629672, 6887942.0], [473.09370665615, 2502410.0], [475.002854889036, 2969642.0], [475.14184210128, 30625723.0], [477.070907310139, 2271450.0], [489.055479984185, 1973511.0], [503.107930410573, 2407435.0], [549.092119293556, 2513579.0], [552.160354111203, 1673065.0], [565.143723544965, 3485979.0], [610.132183060405, 1997085.0], [625.181479977537, 3872339.0], [697.202597429349, 2820429.0]]}], "n_row": 170, "n_col": 51, "row": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 71, 71, 71, 71, 71, 71, 71, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 81, 81, 81, 81, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 109, 109, 109, 109, 109, 109, 109, 109, 109, 109, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 133, 133, 133, 133, 133, 133, 133, 133, 133, 133, 133, 133, 133, 133, 133, 133, 133, 134, 134, 134, 134, 134, 134, 134, 134, 134, 134, 134, 134, 134, 134, 134, 134, 134, 135, 135, 135, 135, 135, 135, 135, 135, 135, 135, 135, 135, 135, 135, 135, 135, 135, 135, 135, 135, 135, 135, 135, 136, 136, 136, 136, 136, 136, 136, 136, 136, 136, 136, 136, 136, 136, 136, 136, 136, 136, 136, 136, 136, 136, 136, 136, 136, 136, 136, 136, 136, 136, 136, 136, 136, 136, 136, 136, 137, 137, 137, 137, 137, 137, 137, 137, 137, 137, 137, 137, 137, 137, 137, 137, 137, 137, 137, 137, 137, 137, 137, 137, 137, 137, 137, 137, 137, 137, 137, 137, 137, 137, 137, 137, 137, 137, 137, 137, 137, 137, 137, 137, 137, 137, 137, 137, 137, 138, 138, 138, 138, 138, 138, 138, 138, 138, 138, 138, 138, 138, 138, 138, 138, 138, 138, 138, 138, 138, 138, 138, 138, 138, 138, 138, 138, 138, 138, 138, 138, 139, 139, 139, 139, 139, 139, 139, 139, 139, 139, 139, 139, 139, 139, 139, 139, 139, 139, 139, 139, 139, 139, 139, 140, 140, 140, 140, 140, 140, 140, 140, 140, 140, 140, 140, 140, 140, 140, 140, 140, 140, 140, 140, 140, 140, 140, 140, 140, 140, 140, 140, 140, 140, 140, 140, 140, 140, 140, 140, 140, 140, 140, 140, 140, 140, 140, 140, 141, 141, 141, 141, 141, 141, 141, 141, 141, 141, 141, 141, 141, 141, 141, 141, 141, 141, 141, 141, 141, 141, 141, 141, 141, 141, 141, 141, 141, 141, 141, 141, 142, 142, 142, 142, 142, 142, 142, 142, 142, 142, 142, 142, 142, 142, 142, 142, 142, 142, 142, 142, 142, 142, 142, 142, 142, 142, 142, 142, 142, 142, 142, 142, 142, 142, 142, 142, 142, 142, 142, 142, 142, 143, 143, 143, 143, 143, 143, 143, 143, 143, 143, 143, 143, 143, 143, 143, 143, 143, 143, 143, 143, 143, 143, 143, 143, 143, 143, 143, 143, 143, 143, 143, 143, 143, 143, 143, 143, 143, 143, 143, 143, 144, 144, 144, 144, 144, 144, 144, 144, 144, 144, 144, 144, 144, 144, 144, 144, 144, 144, 144, 144, 144, 144, 144, 144, 144, 144, 144, 144, 144, 144, 144, 144, 144, 144, 144, 144, 144, 144, 144, 144, 144, 144, 144, 144, 144, 144, 144, 144, 144, 145, 145, 145, 145, 145, 145, 145, 145, 145, 145, 145, 145, 145, 145, 145, 145, 145, 145, 145, 145, 145, 145, 145, 145, 145, 145, 145, 145, 145, 145, 145, 145, 145, 145, 145, 145, 145, 145, 145, 145, 145, 146, 146, 146, 146, 146, 146, 146, 146, 146, 146, 146, 146, 146, 146, 146, 146, 146, 146, 146, 146, 147, 147, 147, 147, 147, 147, 147, 147, 148, 148, 148, 148, 148, 148, 148, 148, 148, 148, 148, 148, 148, 148, 148, 148, 148, 148, 148, 148, 148, 148, 148, 148, 148, 148, 148, 148, 148, 148, 148, 148, 148, 148, 148, 148, 148, 148, 149, 149, 149, 149, 149, 149, 149, 149, 149, 149, 149, 149, 149, 149, 149, 149, 149, 149, 149, 149, 149, 149, 150, 150, 150, 150, 150, 151, 151, 151, 151, 151, 151, 151, 151, 151, 151, 151, 151, 151, 151, 151, 151, 151, 151, 151, 151, 151, 151, 151, 151, 151, 151, 151, 151, 151, 151, 151, 151, 151, 151, 151, 151, 151, 151, 151, 151, 151, 151, 151, 151, 151, 151, 151, 152, 152, 152, 152, 152, 152, 152, 152, 152, 152, 152, 152, 152, 152, 152, 152, 152, 152, 152, 152, 152, 152, 152, 152, 152, 152, 152, 152, 152, 152, 152, 152, 152, 152, 152, 152, 152, 152, 152, 152, 152, 152, 153, 153, 153, 153, 153, 153, 153, 153, 153, 153, 153, 153, 153, 153, 153, 153, 153, 153, 153, 153, 153, 153, 153, 153, 154, 154, 154, 154, 154, 154, 154, 154, 154, 154, 154, 154, 154, 154, 154, 154, 154, 154, 154, 154, 154, 154, 154, 154, 154, 154, 154, 154, 154, 154, 154, 154, 154, 154, 154, 154, 155, 155, 155, 155, 155, 155, 155, 155, 155, 155, 156, 156, 156, 156, 156, 156, 156, 156, 156, 156, 156, 156, 156, 156, 156, 156, 156, 156, 156, 156, 156, 156, 156, 156, 156, 156, 156, 156, 156, 156, 156, 156, 156, 156, 156, 156, 156, 156, 156, 156, 156, 156, 157, 157, 157, 157, 157, 157, 157, 157, 157, 157, 157, 157, 157, 157, 157, 157, 157, 157, 157, 157, 157, 157, 157, 157, 157, 157, 157, 157, 157, 157, 157, 157, 157, 157, 157, 157, 157, 157, 157, 157, 157, 157, 158, 158, 158, 158, 158, 158, 158, 158, 158, 158, 158, 158, 158, 158, 158, 158, 158, 158, 158, 158, 158, 158, 158, 158, 158, 158, 158, 158, 158, 158, 158, 158, 158, 158, 158, 158, 158, 159, 159, 159, 159, 159, 159, 159, 159, 159, 159, 159, 159, 159, 159, 159, 159, 159, 159, 159, 159, 159, 159, 159, 159, 159, 159, 159, 159, 159, 159, 159, 159, 159, 159, 159, 159, 159, 159, 159, 159, 159, 159, 159, 159, 159, 159, 159, 159, 159, 159, 160, 160, 160, 160, 160, 160, 160, 160, 160, 160, 160, 160, 160, 160, 160, 160, 160, 160, 160, 161, 161, 161, 161, 161, 161, 161, 161, 161, 161, 161, 161, 161, 161, 161, 161, 161, 161, 161, 162, 162, 162, 162, 162, 162, 162, 162, 162, 162, 162, 162, 162, 162, 163, 163, 163, 163, 163, 163, 163, 163, 163, 163, 163, 163, 163, 163, 164, 164, 164, 164, 164, 164, 164, 164, 164, 164, 164, 164, 164, 164, 164, 164, 164, 164, 164, 164, 164, 164, 164, 164, 164, 164, 164, 164, 164, 164, 164, 164, 164, 164, 164, 164, 164, 165, 165, 165, 165, 165, 165, 165, 165, 165, 165, 165, 165, 165, 165, 165, 165, 165, 165, 165, 165, 165, 165, 165, 165, 165, 165, 165, 165, 165, 165, 165, 165, 165, 165, 165, 165, 165, 165, 165, 166, 166, 166, 166, 166, 166, 166, 166, 166, 166, 166, 166, 166, 166, 166, 166, 166, 166, 166, 166, 166, 166, 167, 167, 167, 167, 167, 167, 167, 167, 167, 167, 167, 167, 167, 167, 167, 167, 167, 167, 167, 167, 167, 168, 168, 168, 168, 168, 168, 168, 168, 168, 168, 168, 168, 168, 168, 168, 169, 169, 169, 169, 169, 169, 169, 169, 169, 169], "col": [0, 1, 2, 3, 4, 5, 7, 8, 10, 11, 12, 13, 14, 16, 17, 18, 20, 21, 23, 25, 26, 29, 30, 32, 33, 34, 35, 36, 38, 40, 41, 45, 46, 48, 0, 1, 2, 20, 36, 41, 43, 4, 5, 6, 10, 12, 16, 17, 18, 19, 20, 21, 22, 24, 25, 26, 27, 32, 34, 38, 46, 49, 1, 2, 3, 4, 5, 10, 11, 12, 13, 14, 16, 17, 18, 20, 21, 23, 26, 30, 34, 37, 38, 41, 43, 47, 48, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 12, 16, 17, 18, 20, 21, 22, 23, 24, 25, 26, 28, 31, 32, 33, 34, 36, 38, 39, 40, 42, 44, 45, 46, 47, 48, 49, 1, 4, 16, 21, 25, 26, 32, 34, 35, 38, 41, 46, 1, 2, 5, 6, 10, 12, 15, 16, 18, 19, 20, 21, 22, 25, 26, 27, 31, 34, 37, 38, 46, 49, 0, 1, 2, 3, 5, 6, 7, 10, 11, 13, 16, 17, 19, 20, 21, 25, 26, 30, 36, 38, 40, 41, 48, 0, 1, 2, 4, 5, 6, 7, 8, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 30, 31, 32, 33, 34, 36, 38, 39, 40, 41, 43, 44, 46, 47, 48, 49, 50, 1, 2, 4, 6, 7, 8, 10, 11, 12, 16, 19, 20, 21, 22, 25, 26, 32, 35, 41, 45, 48, 0, 6, 7, 9, 11, 14, 15, 17, 20, 21, 23, 34, 35, 36, 38, 40, 41, 46, 48, 0, 1, 2, 3, 4, 5, 6, 7, 9, 10, 11, 12, 15, 16, 18, 19, 21, 26, 28, 31, 32, 38, 40, 41, 47, 48, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 20, 21, 22, 23, 25, 26, 27, 30, 31, 32, 33, 34, 35, 36, 38, 39, 40, 41, 44, 45, 46, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 9, 10, 11, 12, 15, 16, 18, 19, 21, 26, 28, 31, 32, 38, 40, 41, 47, 48, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 25, 26, 27, 28, 30, 31, 32, 33, 34, 35, 36, 38, 39, 40, 41, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 6, 8, 9, 10, 11, 12, 13, 15, 17, 18, 20, 21, 23, 24, 25, 26, 31, 33, 40, 41, 45, 46, 48, 50, 1, 2, 3, 4, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 25, 26, 27, 30, 32, 34, 36, 40, 46, 48, 49, 0, 1, 3, 4, 6, 7, 8, 9, 10, 11, 12, 15, 16, 18, 19, 20, 21, 22, 24, 25, 26, 33, 35, 36, 38, 40, 41, 45, 46, 48, 1, 3, 6, 7, 8, 9, 10, 11, 12, 17, 19, 20, 22, 25, 26, 28, 33, 36, 40, 41, 43, 45, 46, 1, 2, 3, 4, 8, 12, 17, 18, 19, 20, 21, 22, 25, 31, 35, 38, 40, 42, 43, 46, 48, 49, 1, 2, 3, 4, 5, 7, 8, 9, 10, 12, 15, 18, 20, 21, 22, 23, 25, 26, 33, 36, 40, 41, 44, 45, 46, 48, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 25, 26, 29, 30, 32, 33, 34, 35, 36, 38, 39, 40, 41, 43, 45, 46, 47, 48, 49, 0, 1, 2, 3, 4, 5, 6, 7, 8, 10, 11, 12, 13, 15, 16, 17, 19, 20, 21, 23, 25, 26, 28, 30, 31, 32, 33, 35, 36, 38, 40, 41, 44, 45, 46, 48, 50, 1, 3, 5, 8, 11, 20, 23, 25, 41, 46, 50, 1, 2, 3, 4, 12, 14, 18, 20, 21, 22, 25, 30, 31, 32, 33, 35, 36, 38, 39, 45, 46, 47, 48, 50, 1, 2, 4, 6, 8, 10, 16, 21, 24, 25, 36, 41, 46, 49, 50, 1, 2, 5, 6, 9, 10, 11, 12, 13, 16, 17, 18, 21, 23, 25, 26, 31, 32, 45, 46, 1, 2, 4, 7, 9, 12, 15, 17, 21, 25, 26, 33, 35, 36, 38, 39, 40, 41, 42, 45, 46, 48, 1, 2, 8, 12, 15, 21, 25, 26, 33, 35, 38, 39, 41, 42, 45, 50, 1, 2, 6, 7, 12, 13, 14, 18, 20, 21, 23, 25, 26, 32, 33, 36, 39, 40, 41, 44, 45, 46, 1, 2, 4, 6, 8, 10, 16, 17, 21, 25, 28, 36, 41, 46, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 17, 18, 20, 21, 23, 25, 26, 28, 32, 33, 36, 38, 39, 40, 41, 43, 46, 47, 50, 1, 2, 3, 4, 5, 6, 7, 8, 10, 11, 12, 15, 16, 18, 20, 21, 25, 26, 30, 35, 36, 40, 41, 44, 45, 46, 50, 0, 1, 2, 4, 5, 6, 8, 9, 12, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 31, 32, 33, 40, 41, 42, 48, 49, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 25, 26, 27, 30, 31, 32, 33, 34, 35, 36, 38, 39, 40, 41, 43, 45, 46, 47, 48, 49, 50, 1, 2, 4, 5, 6, 7, 9, 10, 11, 12, 14, 15, 16, 17, 18, 20, 21, 22, 25, 26, 30, 31, 32, 34, 36, 38, 40, 41, 45, 46, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 28, 30, 33, 34, 35, 36, 38, 39, 40, 41, 43, 44, 45, 46, 47, 48, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 14, 16, 17, 18, 19, 20, 21, 22, 23, 25, 26, 27, 28, 30, 31, 32, 35, 36, 38, 39, 41, 42, 45, 46, 47, 48, 49, 0, 1, 2, 3, 4, 6, 7, 9, 10, 11, 12, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 30, 35, 36, 38, 39, 40, 41, 44, 45, 46, 48, 0, 1, 2, 3, 4, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 28, 34, 35, 36, 38, 40, 41, 45, 46, 48, 1, 3, 7, 10, 11, 12, 13, 14, 17, 18, 19, 20, 21, 24, 25, 26, 32, 34, 35, 36, 0, 1, 3, 4, 6, 7, 8, 11, 12, 19, 20, 21, 24, 25, 26, 33, 35, 36, 40, 41, 45, 46, 48, 0, 1, 2, 3, 6, 7, 12, 14, 20, 21, 25, 26, 32, 33, 36, 40, 41, 44, 45, 46, 50, 0, 1, 2, 3, 4, 6, 8, 9, 12, 15, 17, 18, 20, 21, 23, 25, 26, 31, 32, 36, 39, 40, 42, 50, 0, 1, 2, 3, 4, 6, 7, 8, 10, 11, 12, 15, 18, 19, 20, 21, 22, 24, 25, 26, 33, 35, 36, 40, 41, 44, 45, 46, 48, 50, 0, 1, 2, 3, 4, 6, 7, 8, 10, 11, 12, 15, 18, 19, 20, 21, 22, 24, 25, 26, 33, 35, 36, 40, 41, 44, 45, 46, 48, 50, 1, 2, 3, 5, 8, 10, 11, 12, 15, 16, 17, 20, 21, 23, 25, 31, 38, 46, 1, 2, 3, 4, 6, 7, 10, 11, 12, 13, 15, 16, 19, 20, 21, 25, 27, 30, 32, 34, 35, 36, 39, 40, 46, 47, 48, 0, 1, 2, 3, 4, 6, 7, 8, 9, 10, 11, 12, 14, 15, 17, 20, 21, 22, 23, 25, 26, 30, 31, 32, 33, 35, 36, 38, 40, 41, 44, 45, 46, 47, 48, 50, 1, 2, 5, 6, 7, 8, 10, 12, 16, 18, 19, 20, 21, 25, 26, 32, 35, 41, 45, 46, 48, 50, 1, 2, 3, 5, 6, 9, 10, 11, 12, 13, 14, 15, 16, 17, 19, 20, 21, 25, 26, 31, 32, 34, 36, 39, 46, 1, 2, 3, 4, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 18, 19, 20, 21, 22, 23, 25, 26, 30, 31, 32, 33, 34, 35, 36, 38, 39, 40, 41, 44, 45, 46, 49, 50, 2, 6, 12, 13, 14, 18, 21, 23, 25, 26, 33, 39, 40, 41, 44, 45, 46, 50, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 20, 21, 22, 23, 25, 26, 28, 30, 31, 32, 33, 35, 36, 40, 41, 44, 46, 48, 49, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 46, 47, 48, 49, 50, 0, 1, 2, 3, 6, 7, 8, 9, 10, 11, 12, 17, 19, 20, 21, 23, 25, 38, 40, 41, 43, 45, 46, 47, 49, 50, 1, 2, 4, 5, 6, 7, 10, 11, 12, 13, 14, 15, 16, 17, 18, 20, 21, 22, 23, 24, 25, 26, 27, 30, 32, 33, 34, 35, 36, 37, 39, 40, 42, 43, 44, 45, 46, 47, 48, 49, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 28, 31, 32, 34, 35, 36, 38, 39, 40, 41, 46, 47, 49, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 29, 30, 31, 32, 33, 35, 36, 37, 38, 39, 40, 42, 43, 44, 46, 47, 48, 49, 50, 0, 1, 3, 4, 6, 7, 8, 9, 10, 11, 12, 15, 16, 18, 19, 20, 21, 22, 23, 24, 25, 30, 32, 36, 40, 46, 48, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 1, 2, 3, 4, 5, 6, 8, 9, 10, 11, 12, 13, 16, 17, 18, 19, 20, 21, 23, 25, 26, 28, 31, 34, 35, 36, 38, 39, 40, 44, 45, 46, 49, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 16, 17, 18, 19, 20, 21, 23, 25, 26, 28, 31, 32, 34, 35, 36, 38, 39, 40, 44, 45, 46, 49, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 31, 32, 33, 34, 36, 38, 40, 41, 43, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 25, 30, 35, 36, 38, 40, 41, 43, 45, 46, 48, 49, 50, 1, 2, 4, 5, 7, 8, 10, 11, 12, 13, 16, 17, 18, 19, 20, 21, 22, 25, 26, 30, 32, 33, 36, 38, 41, 46, 47, 48, 49, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 25, 26, 27, 28, 30, 31, 32, 34, 35, 36, 38, 39, 40, 41, 46, 48, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 8, 10, 12, 14, 15, 16, 17, 18, 19, 20, 21, 23, 24, 25, 26, 30, 31, 32, 33, 36, 40, 41, 43, 48, 49, 50, 1, 7, 26, 33, 36, 41, 46, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 15, 16, 17, 18, 19, 20, 21, 22, 25, 26, 30, 32, 33, 35, 36, 37, 39, 40, 41, 42, 46, 48, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 38, 39, 40, 41, 42, 43, 45, 46, 47, 48, 49, 50, 1, 5, 7, 10, 14, 15, 17, 18, 20, 21, 24, 26, 28, 30, 31, 33, 40, 42, 49, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 1, 2, 4, 5, 6, 7, 8, 9, 10, 11, 13, 14, 15, 16, 18, 19, 20, 21, 22, 23, 25, 26, 30, 32, 34, 35, 36, 38, 40, 41, 46, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 30, 32, 33, 35, 36, 38, 39, 40, 41, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 25, 30, 31, 32, 34, 35, 36, 38, 39, 40, 41, 43, 45, 46, 48, 49, 50, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 20, 21, 22, 23, 25, 26, 30, 31, 32, 35, 36, 38, 40, 41, 45, 46, 47, 50, 0, 2, 3, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 20, 21, 22, 24, 25, 32, 33, 36, 39, 40, 41, 44, 46, 49, 50, 2, 18, 31, 48, 1, 2, 3, 4, 6, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 25, 26, 29, 30, 32, 33, 34, 35, 36, 38, 40, 41, 44, 46, 48, 49, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 25, 26, 29, 30, 31, 32, 33, 34, 35, 36, 38, 40, 41, 44, 46, 48, 49, 1, 4, 6, 8, 10, 11, 12, 20, 21, 25, 30, 32, 33, 41, 44, 45, 46, 48, 0, 1, 2, 3, 4, 5, 6, 7, 8, 10, 12, 13, 14, 17, 18, 20, 21, 22, 23, 24, 25, 26, 28, 30, 31, 33, 36, 40, 41, 43, 44, 45, 46, 48, 0, 1, 2, 3, 4, 5, 6, 7, 8, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 30, 31, 32, 33, 34, 35, 36, 38, 39, 40, 41, 42, 43, 44, 45, 46, 48, 49, 0, 1, 2, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 25, 26, 27, 29, 30, 31, 32, 33, 34, 36, 38, 40, 41, 42, 44, 45, 46, 48, 50, 1, 2, 3, 5, 8, 10, 12, 15, 18, 20, 22, 23, 25, 26, 28, 33, 39, 40, 41, 43, 45, 50, 1, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 20, 21, 22, 23, 25, 28, 31, 36, 46, 0, 1, 2, 3, 4, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 25, 26, 27, 28, 30, 32, 33, 36, 38, 40, 41, 43, 45, 46, 48, 1, 2, 3, 4, 6, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 25, 26, 29, 30, 32, 33, 34, 35, 36, 38, 40, 41, 44, 46, 48, 49, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 25, 26, 29, 30, 31, 32, 33, 34, 35, 36, 38, 40, 41, 44, 46, 48, 49, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 25, 26, 28, 30, 31, 32, 33, 34, 35, 36, 38, 39, 40, 41, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 25, 26, 30, 32, 34, 35, 36, 38, 40, 41, 43, 45, 46, 47, 48, 1, 2, 5, 7, 9, 10, 11, 12, 15, 17, 22, 25, 27, 30, 39, 46, 47, 0, 1, 2, 4, 5, 6, 7, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 24, 25, 26, 29, 31, 32, 33, 35, 36, 37, 39, 41, 42, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 1, 2, 3, 4, 6, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 25, 26, 29, 30, 32, 33, 34, 35, 36, 38, 40, 41, 44, 46, 48, 49, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 25, 26, 29, 30, 31, 32, 33, 34, 35, 36, 38, 40, 41, 44, 46, 48, 49, 1, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 20, 21, 22, 23, 25, 28, 31, 36, 46, 0, 1, 2, 3, 4, 5, 6, 7, 8, 10, 11, 12, 13, 16, 17, 18, 19, 20, 21, 22, 23, 25, 26, 28, 30, 32, 33, 36, 39, 40, 41, 43, 44, 45, 46, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 38, 39, 40, 41, 43, 44, 45, 46, 48, 49, 50, 0, 1, 2, 3, 5, 7, 8, 9, 10, 11, 12, 14, 15, 16, 18, 20, 21, 22, 26, 33, 36, 38, 39, 41, 43, 45, 46, 47, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 23, 24, 25, 26, 30, 31, 32, 33, 34, 35, 36, 38, 39, 40, 41, 45, 46, 48, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 28, 30, 31, 32, 33, 34, 35, 36, 38, 39, 40, 41, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 30, 31, 32, 33, 34, 35, 36, 38, 39, 40, 41, 43, 44, 45, 46, 47, 48, 49, 50, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 17, 20, 21, 22, 23, 25, 26, 30, 31, 32, 33, 35, 38, 40, 42, 46, 48, 0, 1, 2, 3, 4, 5, 12, 13, 14, 15, 17, 18, 19, 20, 21, 22, 23, 24, 25, 28, 31, 32, 33, 35, 37, 38, 40, 43, 44, 46, 48, 50, 0, 2, 12, 16, 17, 18, 30, 46, 47, 48, 0, 1, 2, 3, 4, 5, 8, 9, 11, 12, 13, 15, 17, 18, 19, 20, 21, 22, 23, 25, 26, 32, 36, 39, 40, 43, 44, 46, 48, 49, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 29, 30, 31, 32, 33, 34, 35, 36, 38, 40, 41, 45, 46, 47, 48, 49, 50, 0, 1, 2, 4, 5, 9, 10, 11, 12, 13, 15, 16, 17, 18, 20, 21, 22, 24, 25, 26, 29, 30, 31, 32, 35, 36, 46, 47, 48, 49, 50, 0, 2, 4, 6, 10, 12, 14, 20, 21, 25, 26, 31, 32, 36, 45, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 25, 26, 28, 30, 31, 32, 35, 36, 38, 39, 40, 41, 45, 46, 48, 50, 0, 1, 2, 3, 5, 6, 7, 8, 9, 10, 11, 12, 14, 15, 17, 19, 20, 21, 23, 25, 26, 32, 33, 34, 35, 36, 38, 39, 40, 41, 45, 46, 0, 1, 2, 3, 4, 5, 6, 7, 8, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 24, 25, 26, 28, 29, 30, 31, 32, 33, 35, 36, 39, 40, 41, 43, 45, 46, 48, 50, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 35, 36, 37, 38, 40, 41, 43, 44, 45, 48, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 38, 39, 40, 41, 43, 44, 45, 46, 48, 49, 50, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 14, 15, 16, 17, 18, 20, 21, 22, 23, 25, 26, 27, 30, 31, 32, 33, 35, 36, 40, 41, 44, 46, 48, 49, 2, 4, 9, 20, 21, 23, 25, 29, 41, 48, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 25, 26, 30, 31, 32, 33, 35, 36, 40, 41, 44, 46, 48, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 12, 13, 14, 15, 16, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 30, 31, 32, 33, 34, 35, 38, 39, 40, 41, 43, 46, 47, 48, 49, 50, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 14, 15, 16, 17, 18, 20, 21, 22, 23, 25, 26, 27, 30, 31, 32, 33, 35, 36, 40, 41, 44, 46, 48, 49, 0, 1, 2, 3, 4, 5, 6, 8, 10, 11, 12, 13, 15, 16, 17, 20, 21, 22, 24, 25, 26, 29, 30, 35, 36, 38, 40, 41, 45, 46, 48, 1, 2, 3, 4, 5, 6, 7, 8, 10, 11, 14, 15, 16, 17, 20, 21, 22, 23, 25, 28, 31, 36, 38, 40, 0, 1, 2, 3, 4, 5, 10, 11, 12, 13, 15, 16, 17, 18, 19, 20, 21, 22, 23, 25, 27, 31, 33, 35, 38, 41, 42, 47, 48, 0, 1, 2, 3, 4, 6, 7, 8, 9, 10, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 30, 33, 36, 39, 40, 41, 46, 48, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 42, 43, 44, 45, 46, 47, 48, 49, 50, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 15, 16, 17, 18, 20, 21, 23, 25, 26, 30, 31, 34, 36, 38, 39, 40, 41, 45, 46, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 16, 17, 18, 19, 20, 21, 23, 24, 25, 27, 28, 31, 32, 33, 39, 40, 41, 42, 44, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 8, 11, 12, 14, 18, 20, 21, 23, 25, 26, 31, 32, 33, 34, 35, 40, 41, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 30, 32, 34, 36, 38, 40, 41, 45, 46, 48, 49, 1, 2, 3, 5, 8, 10, 11, 12, 17, 20, 21, 23, 25, 31, 34, 39, 46, 1, 2, 3, 5, 8, 10, 11, 12, 17, 20, 21, 23, 25, 31, 34, 39, 46, 1, 2, 3, 5, 8, 9, 10, 11, 12, 17, 18, 20, 21, 22, 25, 26, 30, 31, 32, 39, 46, 47, 50, 0, 1, 2, 4, 5, 6, 7, 10, 12, 13, 14, 15, 16, 18, 19, 20, 21, 24, 25, 26, 27, 30, 31, 32, 33, 34, 36, 39, 40, 41, 42, 43, 45, 46, 47, 48, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 1, 2, 3, 4, 6, 7, 8, 9, 10, 11, 12, 15, 16, 18, 19, 20, 21, 22, 23, 25, 26, 30, 32, 34, 35, 36, 39, 40, 41, 43, 46, 49, 1, 2, 3, 5, 8, 9, 10, 11, 12, 17, 18, 20, 21, 22, 25, 26, 30, 31, 32, 39, 46, 47, 50, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 25, 26, 27, 28, 30, 31, 32, 33, 34, 35, 36, 38, 39, 40, 41, 43, 44, 45, 46, 48, 50, 1, 2, 3, 4, 5, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 20, 21, 22, 23, 25, 26, 30, 31, 34, 36, 39, 40, 41, 46, 48, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 23, 25, 26, 27, 30, 31, 32, 33, 34, 36, 38, 39, 40, 41, 45, 46, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 12, 13, 15, 16, 17, 18, 19, 20, 21, 22, 23, 25, 26, 27, 28, 30, 31, 32, 33, 34, 36, 38, 39, 41, 43, 45, 46, 48, 49, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 25, 26, 28, 30, 31, 32, 33, 34, 35, 36, 39, 40, 41, 45, 46, 48, 50, 1, 2, 3, 8, 9, 10, 11, 12, 15, 16, 17, 18, 20, 21, 22, 25, 26, 39, 46, 50, 1, 2, 10, 11, 12, 17, 25, 39, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 20, 21, 22, 23, 25, 26, 30, 31, 34, 36, 38, 39, 40, 41, 43, 45, 46, 48, 50, 1, 2, 3, 4, 9, 10, 11, 12, 13, 14, 15, 17, 18, 20, 23, 25, 26, 27, 30, 39, 41, 46, 13, 14, 20, 24, 48, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 25, 26, 27, 30, 31, 32, 33, 34, 35, 36, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 25, 26, 30, 31, 32, 33, 34, 35, 36, 38, 40, 41, 42, 44, 46, 47, 48, 49, 50, 1, 3, 4, 6, 7, 8, 10, 15, 16, 17, 18, 20, 21, 22, 25, 26, 28, 33, 34, 36, 40, 41, 46, 50, 0, 1, 2, 3, 4, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 25, 26, 28, 30, 34, 36, 38, 40, 41, 43, 45, 46, 48, 0, 1, 6, 12, 18, 20, 24, 32, 48, 49, 0, 1, 2, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 25, 26, 30, 31, 32, 33, 34, 35, 36, 37, 38, 40, 41, 42, 43, 44, 46, 48, 49, 0, 1, 2, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 25, 26, 30, 31, 32, 33, 34, 35, 36, 38, 39, 40, 41, 42, 43, 45, 46, 48, 49, 1, 2, 4, 5, 6, 7, 8, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 25, 26, 30, 31, 32, 33, 34, 36, 38, 40, 41, 44, 46, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 1, 2, 3, 7, 8, 11, 12, 14, 19, 20, 25, 32, 36, 39, 40, 44, 45, 46, 50, 1, 2, 3, 7, 8, 11, 12, 14, 19, 20, 25, 32, 36, 39, 40, 44, 45, 46, 50, 3, 8, 9, 10, 11, 12, 15, 16, 18, 20, 21, 22, 26, 46, 3, 8, 9, 10, 11, 12, 15, 16, 18, 20, 21, 22, 26, 46, 0, 1, 2, 3, 5, 6, 7, 8, 11, 12, 13, 14, 15, 17, 18, 19, 20, 21, 22, 23, 25, 27, 28, 30, 32, 34, 35, 36, 38, 40, 41, 43, 44, 45, 46, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 10, 11, 12, 13, 14, 15, 17, 18, 19, 20, 21, 22, 23, 25, 28, 30, 31, 34, 35, 36, 38, 40, 41, 43, 44, 45, 46, 48, 49, 50, 2, 3, 4, 6, 8, 9, 10, 11, 12, 13, 15, 17, 18, 21, 23, 31, 32, 39, 40, 41, 44, 45, 0, 1, 3, 5, 7, 8, 11, 12, 15, 17, 20, 21, 23, 25, 31, 35, 38, 40, 41, 46, 47, 3, 4, 7, 8, 12, 19, 20, 21, 25, 30, 35, 36, 39, 40, 41, 1, 2, 3, 6, 8, 12, 21, 32, 39, 40], "data": [[0.0007392238481967879, 1], [0.0019065054216744076, 4], [0.008508546202915876, 2], [0.0009412362929847642, 1], [0.005233390868518034, 3], [0.004943549018853165, 2], [0.00020679693960451776, 1], [0.0013350483589376796, 1], [0.0006218667010299064, 2], [0.025053718208516575, 3], [5.297698362981751e-05, 1], [0.0014173110497783024, 2], [4.672512959269023e-05, 1], [0.028160656635412555, 1], [0.008702199233990177, 2], [9.695228062401127e-05, 1], [0.004474324248437862, 4], [0.0060102782135089535, 4], [4.11846153074688e-05, 1], [0.08317150123353106, 5], [0.01806123703343606, 2], [0.0002460854876002919, 1], [0.002733798241015931, 3], [0.03064093870605945, 2], [0.0017215269954060936, 1], [0.037615977206556, 1], [0.002243778631458145, 1], [0.00018710649157351072, 1], [0.1752393341399093, 1], [0.12194776100819206, 1], [0.0788262516194191, 4], [0.002203864264981604, 1], [0.0011782741471383063, 2], [0.002567551355356312, 1], [0.03047487173285032, 1], [0.008612155405133827, 1], [0.002236896928744131, 1], [0.009621934920062082, 1], [0.025071274388501315, 1], [0.3632254452201241, 1], [0.03061219676618473, 1], [0.007565204618642115, 1], [0.009309634725398712, 1], [0.020274730054383905, 2], [0.0011261055119283962, 2], [0.009546090376874372, 1], [0.010845796825649115, 1], [0.0034959318345991904, 1], [0.004921150871885905, 1], [0.005664185297475604, 1], [0.0017459145304626945, 1], [0.027843621884552517, 2], [0.06853028287600726, 1], [0.010722756266355002, 1], [0.006211228837836535, 3], [0.019094163985639418, 1], [0.03384456583647226, 1], [0.07112275811826084, 2], [0.09639598176270271, 1], [0.05833669446177954, 1], [0.01277926031231474, 1], [0.0650918871354419, 1], [0.002806784699864658, 2], [0.00396680371335804, 3], [0.0022808858085308636, 1], [0.011123001919553356, 2], [0.0017142251137820834, 2], [0.0008355394562044461, 3], [0.007215134913288581, 2], [0.003704260431629938, 1], [0.00011983397580674734, 1], [0.0005503009450910624, 1], [0.009651262924175032, 1], [0.0034820727805540326, 2], [0.007435253221332149, 1], [0.0016850263639244419, 2], [0.0009584450330495024, 2], [0.000728634223822433, 1], [0.0057882562067881295, 1], [0.00022683656779651874, 2], [0.007185301825353212, 1], [0.005073303027829124, 1], [0.060058290200336054, 1], [0.02071111953634145, 1], [0.002162312073271555, 1], [0.12964068994429523, 3], [0.0008799550920522309, 1], [0.1531086374240407, 2], [0.09172921844029029, 8], [0.21123947571230445, 13], [0.007608103411876055, 2], [0.0005459677254750425, 2], [0.0009136885290293295, 4], [0.0055120560639637045, 3], [3.7966011625142664e-05, 1], [3.977432431351796e-05, 2], [0.006339186715950831, 1], [0.0009092474626538134, 3], [0.024197618455874325, 9], [0.08898652772216423, 6], [0.04372483292984141, 5], [0.024100209643383323, 8], [0.007383203364240238, 7], [0.012399562993999903, 10], [0.0032044861607767915, 1], [0.003125749417226787, 2], [0.0036519815092080268, 2], [0.010688947032336799, 7], [0.02251260635276288, 7], [0.0006699735011425604, 1], [0.004109455453540664, 2], [0.057714713643422524, 5], [0.0012036511126144126, 2], [0.020120777065676602, 2], [0.0013351689510655667, 1], [0.014803603776621573, 1], [0.011625374574978423, 4], [0.0003761753934407616, 1], [0.00366369586869138, 1], [0.0015829698963506385, 1], [0.13527776883342876, 1], [0.005909073564458197, 5], [0.01995296650794565, 3], [0.003964088825312328, 4], [0.0009131001302582304, 1], [0.0001713060824736279, 1], [0.0182028554932901, 4], [0.0005384720208114814, 2], [0.017823630900108394, 4], [0.006606672366217307, 2], [0.0003179617090700877, 1], [0.08710546798487458, 1], [0.13774763771211443, 2], [0.00010183895420825716, 1], [0.003920641513123572, 1], [0.0012775819149236343, 1], [0.0003128264836527161, 1], [0.006890963814722211, 2], [0.0008346945304398558, 1], [0.007564865999364394, 1], [0.045010694204066906, 1], [0.006396929222939743, 3], [0.010177856075859675, 2], [0.000549894924592155, 1], [0.03874085860814141, 2], [0.00734242895297592, 2], [0.021018081522754393, 2], [0.0059135575107855535, 1], [0.0002104135530235893, 2], [0.055686653896437205, 1], [0.0075185404904250745, 3], [0.06467351916678586, 1], [0.02750157368270037, 1], [0.012573042817291748, 1], [0.00236483916940418, 1], [0.00034853965251124906, 1], [0.0562006310944041, 2], [0.05351024774800468, 2], [0.05289266639881834, 1], [0.000372520558416439, 1], [0.0001879331319900292, 1], [0.015514412713225897, 1], [0.00011679794631459715, 1], [0.009039845380457734, 2], [0.038779387664778404, 1], [7.508029665679353e-06, 1], [0.002133941308196288, 3], [0.004402392793156466, 1], [0.0006593838571855675, 1], [0.08317875333260191, 2], [0.01577469797497876, 2], [0.016529074372003103, 1], [0.011422714784964457, 3], [8.939741848996437e-05, 2], [0.007301795282359974, 2], [0.08662402690043705, 2], [0.0006330917503054503, 2], [9.428945629166165e-05, 1], [0.3206558519481233, 1], [0.004427470779130813, 1], [0.1105782675059875, 1], [0.00469814822861072, 1], [0.0022772414718468855, 2], [0.0076246737112799085, 11], [0.03031108374758338, 16], [0.0016469669438692088, 4], [0.03191237122800139, 5], [0.019254118774558585, 6], [0.0002379751839595096, 2], [1.3947215671842948e-05, 1], [0.009855199963367771, 8], [0.006095889683418262, 1], [0.0008836898164601665, 8], [0.014965075079224835, 3], [0.0004474854012111714, 3], [0.0002527881183091196, 3], [0.11835075521415812, 6], [0.022351430554649106, 4], [0.03636991518207011, 9], [0.002549293239623766, 2], [0.014254776898082315, 8], [0.005684627289546969, 11], [0.0025439341965393237, 2], [0.0002641740120389319, 2], [0.0009386555670720858, 2], [0.021410382167036807, 11], [0.07853512752651001, 4], [0.00399731357452862, 1], [0.0021265889212056205, 4], [0.008878952260313114, 2], [0.009805725898373576, 4], [0.00019827313192432038, 1], [0.0007808308606975949, 1], [0.005027707251037985, 2], [0.4479813614745304, 3], [0.0021160436520563995, 2], [0.007417402047556686, 2], [0.15311512438141883, 1], [0.18474730701395245, 1], [0.004587867238674303, 1], [0.0004922935538650026, 2], [0.03079950223221039, 3], [0.008031437001013558, 3], [0.006323850342122364, 3], [0.015480673115400877, 4], [1.6756371474235944e-05, 1], [6.175250579134967e-05, 1], [3.7287154698043327e-05, 2], [0.05262730129736535, 1], [0.0003099166526718064, 1], [4.3402324422590004e-05, 1], [0.0018858297564363319, 2], [0.000259976696812187, 1], [5.693220019900203e-06, 1], [0.04295193155702889, 1], [0.022431519152945296, 1], [0.006914236235691952, 1], [4.6558887669632674e-05, 2], [0.0024980356227360034, 1], [0.006605014718853129, 3], [0.07727074113511116, 2], [7.832777314117875e-05, 1], [0.0004082196609706136, 2], [0.009102001892979664, 2], [0.0026186410623888733, 1], [0.00027491705854059404, 1], [0.0014581227101899362, 1], [0.001249495634862565, 1], [0.0015089772226562785, 1], [0.022580271862814583, 1], [0.0015804823758472115, 1], [4.762665198712318e-05, 1], [0.0005008352175297367, 1], [0.001471184060833205, 1], [0.004157139662371019, 2], [0.011082717173793537, 2], [0.00011054528432342946, 1], [0.0008153652843723068, 1], [0.027963931720359946, 2], [0.00569534765610561, 2], [0.008376050318600298, 1], [0.03390217390635045, 1], [0.0016892203872309955, 1], [0.0006942956801730065, 1], [0.023586987164099307, 1], [0.0036955954121259795, 1], [0.005998200768848426, 3], [0.01839994591814711, 3], [0.03835312181670359, 3], [0.00010656766741609728, 1], [0.000504267573951919, 1], [0.03217297852723471, 1], [0.0013239682356025078, 2], [0.045273201902415336, 2], [0.00587219381073884, 1], [0.010541402928011779, 2], [0.0001228479945548304, 1], [0.054649377931518354, 2], [0.0077921078312526695, 1], [0.0008245627411490198, 1], [5.4193605250559335e-05, 1], [0.02221081504053672, 4], [0.017077147633982354, 2], [0.0010322225862503445, 1], [0.010903835438032411, 1], [0.03929192739673916, 1], [0.15384529903812316, 2], [0.02264042023187293, 2], [0.016570799667670867, 2], [0.026775047079578018, 1], [0.005115239539511514, 2], [0.0440734042713658, 1], [0.008432873526551608, 8], [0.005243681864315263, 8], [0.0017497604806724612, 3], [0.0024432944019245977, 6], [0.0007847380594165099, 6], [0.0011781633810797943, 2], [0.012184183261067662, 2], [0.0277908960627462, 3], [0.07358848526683223, 3], [0.001790070732871966, 6], [0.014393621253286758, 6], [0.003878429892895676, 7], [0.0017734396234243164, 2], [0.0005506959166018534, 3], [0.006534986145399196, 3], [0.005043980382821577, 4], [0.010596874886479087, 7], [0.011948005723631186, 4], [0.0026979766868649884, 7], [0.0017455413131666586, 7], [0.009835795308033742, 3], [0.0018712207001859965, 3], [0.02876363908937127, 11], [0.011957404032399628, 5], [0.0011575469813861485, 1], [4.189664453036103e-05, 2], [0.10315721847484662, 3], [0.00154090244923933, 1], [0.036982823164396134, 2], [0.002405229315784348, 1], [0.0010434159780653056, 1], [0.04607141047733247, 5], [0.01824896601591598, 2], [0.007418227288872828, 2], [0.014844835395409036, 4], [0.014378947114278213, 6], [0.0014213232824094387, 1], [0.006066753428355865, 1], [0.05085741161360631, 6], [0.007631880607459354, 1], [0.03794212264478237, 1], [0.0020955988254692933, 4], [0.0036955954121259795, 1], [0.005998200768848426, 3], [0.01839994591814711, 3], [0.03835312181670359, 3], [0.00010656766741609728, 1], [0.000504267573951919, 1], [0.03217297852723471, 1], [0.0013239682356025078, 2], [0.045273201902415336, 2], [0.00587219381073884, 1], [0.010541402928011779, 2], [0.0001228479945548304, 1], [0.054649377931518354, 2], [0.0077921078312526695, 1], [0.0008245627411490198, 1], [5.4193605250559335e-05, 1], [0.02221081504053672, 4], [0.017077147633982354, 2], [0.0010322225862503445, 1], [0.010903835438032411, 1], [0.03929192739673916, 1], [0.15384529903812316, 2], [0.02264042023187293, 2], [0.016570799667670867, 2], [0.026775047079578018, 1], [0.005115239539511514, 2], [0.027932757745475018, 4], [0.06038244282054797, 12], [0.03399484306622261, 22], [0.022433785372347328, 9], [0.0022778461641162883, 8], [0.0014797038078916637, 6], [0.0024631623778282813, 4], [0.018045184345678505, 5], [0.014674789509228537, 9], [0.10640152237540135, 7], [0.0012880334979144651, 9], [0.023620648997250183, 7], [0.003092466464941817, 15], [0.0046705311940518236, 2], [0.0008053140603618655, 5], [0.01118436175651329, 6], [0.0023998408512426192, 2], [0.020096733483273115, 10], [0.00727354859406154, 3], [0.0017392692702199225, 3], [0.00963727354802946, 15], [0.0037846334777106526, 15], [0.02947614561922505, 7], [0.001431772785294656, 8], [0.029933407574865546, 19], [0.01285051803595888, 7], [0.003080211867040917, 1], [0.001871599085715986, 1], [5.9327436845410956e-05, 2], [0.07029758972210057, 3], [0.0020580731130369592, 1], [0.023056234965812595, 3], [0.001419684660923295, 2], [0.01092143854239901, 2], [0.059088629865304394, 11], [0.09807762650300898, 4], [0.04649762361339428, 3], [0.04388830465433297, 12], [0.0717982220443374, 15], [0.001440870943059833, 3], [0.0021259135399198186, 2], [0.07837891730335103, 6], [0.032749597682981406, 10], [0.0010111459832670693, 1], [0.006105019367375042, 4], [0.023602655825008475, 2], [0.003519655810043104, 4], [0.12163052809382871, 2], [0.00019089576536046344, 1], [0.016901578171313627, 3], [0.009750864135069126, 3], [0.00013508950821630725, 2], [0.00981870694931005, 2], [0.00020492970477945158, 1], [0.17219942035205427, 2], [0.0012343872567673767, 1], [0.002935983726964555, 1], [0.001083402045955606, 3], [0.0010126442283639242, 2], [4.57508865850574e-05, 1], [0.004235164401839183, 1], [0.00351722521045429, 1], [0.004415338485909194, 3], [0.0009309252572724965, 4], [0.0026269067025135925, 2], [0.00041861917882790123, 1], [0.0005779007437575149, 3], [0.0005194285557632701, 1], [0.0068776720419091815, 1], [0.0004521684149690649, 1], [0.00117848716969683, 2], [0.00544540749067822, 1], [0.10787889760039032, 1], [0.0002774454333605797, 1], [0.020268440063043083, 2], [0.0010228810365896684, 1], [0.010215203086600535, 4], [0.002748443199443271, 3], [0.0002165323367191492, 1], [0.010426795527366254, 2], [0.013199609603740994, 3], [0.8149016029858368, 3], [0.0010566676672061916, 2], [0.0010978343689275858, 1], [0.006139880469888849, 6], [0.7578160314442438, 4], [5.3121727411244e-05, 1], [1.1376251587313903e-05, 1], [0.03490759459106092, 3], [0.005097468867153611, 1], [0.1876842622812488, 3], [0.42543841896130863, 2], [0.00030777505764942396, 1], [0.21955707467985677, 2], [0.017782706515659535, 4], [0.045506278770246614, 5], [0.002662088516640919, 1], [0.00015311064007801433, 1], [0.09423694981639685, 5], [0.1589080546699209, 2], [0.001392367271231172, 1], [6.917218539728266e-05, 1], [0.0011337487020660945, 1], [0.0006821254218238284, 1], [0.5445755137228012, 5], [0.019508532402852462, 1], [0.0008803191646629361, 2], [0.0005408811370416887, 1], [0.002741595691305487, 1], [0.000662913081893034, 1], [0.0021511260374936962, 4], [0.013718044532509154, 3], [0.06572860429534125, 2], [0.00291841004831039, 1], [0.00032471815775229527, 3], [0.9615972463125247, 2], [0.03846405235848336, 1], [0.0066280230300282085, 1], [0.003636804378257465, 3], [0.04361907635713056, 2], [0.014503796348157377, 2], [0.005112533330920887, 2], [0.0007663245342722501, 1], [0.0001526888907588971, 1], [0.007959113493399707, 3], [0.019364338422333958, 3], [0.11006410740373199, 1], [0.0007341120547976082, 1], [0.001049175700881116, 2], [0.00304029539222788, 1], [0.0044652866752952, 1], [0.0009336815690333871, 1], [7.7508911436448e-05, 1], [0.03456315395802131, 1], [0.004382595643966184, 3], [0.053631202859383394, 4], [0.004736624311984746, 1], [0.013898038896192268, 5], [0.002787926962489201, 1], [0.0005098846935600378, 2], [0.10962327436338565, 3], [0.0012354743728366395, 1], [0.0005666660908326226, 2], [0.0030829382168790533, 1], [0.0027636865008366872, 1], [4.711723141988873e-05, 1], [0.0003467437409297098, 2], [0.0010195284342981701, 3], [0.0003932275712526957, 1], [9.020241040864228e-05, 1], [0.012567625490766877, 2], [0.03256439511759791, 1], [0.006908255197659249, 2], [0.007853598270349375, 1], [0.09746429231898772, 1], [0.011534592263423061, 1], [0.0002002186545261603, 1], [0.0014685256038476555, 2], [0.1061302223643331, 2], [0.03431939028384917, 1], [0.13833761125137878, 2], [0.003136185847097049, 2], [0.12101279752551848, 2], [0.0034102242755095374, 1], [0.004658065123740685, 3], [0.001165231446017801, 1], [0.002403073073439906, 2], [0.0005177785183917364, 2], [0.023893031251174427, 1], [3.645075096404005e-05, 1], [0.003356341616796067, 1], [0.0006589408714858711, 1], [0.0005191626297753216, 1], [0.11391561145992796, 1], [0.04134093233803291, 1], [0.0010010824888837015, 1], [0.0001719387281984803, 1], [0.23911795586885762, 2], [0.029604528617743365, 3], [0.15050994460485362, 1], [0.00635633961026569, 1], [0.011870852068525542, 1], [0.006959549819393991, 1], [0.011010934428252371, 1], [0.0003210298786749089, 3], [0.001974461796909708, 2], [0.0011826171272397998, 1], [8.47127965165773e-06, 1], [2.3011486096869707e-05, 1], [0.0002428761023841543, 1], [0.0005251969681483837, 2], [0.00247106599917065, 1], [5.2612708835938754e-05, 1], [0.0011066315928589892, 3], [0.0001536281299519812, 1], [0.0003390592080823626, 2], [0.0037403923668866963, 5], [1.3778208382083877e-05, 1], [0.0009290228972226481, 1], [0.0004089392885242885, 2], [0.007763693210891153, 6], [0.003371909079147301, 1], [0.004952328224393406, 1], [8.596302940020173e-05, 1], [0.025776503844114687, 2], [0.15231867657382508, 6], [0.0065371392744573735, 1], [0.0021706098667868276, 1], [0.0015333085672392702, 3], [0.0001464468303507968, 1], [0.002513064712130509, 2], [0.011358506354862347, 5], [0.006709729340590622, 9], [0.03044109510008919, 17], [0.022103011795898422, 5], [0.03941952475599433, 8], [0.025476877277103214, 3], [0.021705578837768295, 4], [0.015082193901418704, 9], [0.00040620206007270146, 3], [0.016702123999260576, 4], [0.0019905155546109713, 8], [0.008212452477625556, 3], [0.0023955316875689616, 10], [0.006430505290785762, 4], [0.049675883063840395, 4], [0.003966295630354804, 6], [0.01680662313269849, 6], [0.022187890827381054, 4], [0.002112473424532719, 4], [0.0013446710921987362, 3], [0.15146088555482382, 11], [0.04751258740601224, 16], [0.23099832140782792, 3], [0.7904224091921885, 5], [0.018353662035549088, 15], [0.00523447810517462, 2], [0.002777869762605677, 1], [0.0021111155578936963, 4], [0.003957206027080492, 3], [0.0007024396134401729, 2], [0.04392079902906019, 5], [0.0031334431776187414, 6], [0.005695865592089395, 7], [0.08888323487087417, 6], [0.0011496086361496196, 1], [0.03158157277987878, 7], [0.04357506781439867, 8], [0.0012317897803221808, 1], [0.0008261674152679575, 1], [0.006286676259492611, 4], [0.012883913096310633, 1], [0.0017369398283224144, 3], [0.0002432056571559822, 1], [0.005463129280575349, 1], [0.0235433214625929, 8], [0.0014501228788349001, 3], [0.011739691774336262, 3], [0.00042102265707001066, 2], [0.00021429819995696803, 2], [0.003301779208143479, 2], [0.0002372727093168893, 1], [0.0013706879923922226, 2], [0.0008149372345536576, 3], [0.016594392849897163, 5], [0.0003193596245328007, 3], [0.009811347814632745, 2], [0.0002027234352023159, 2], [0.0010434712627196906, 2], [0.041276075330324964, 4], [0.0005767196456375351, 1], [0.014277103461045786, 5], [0.023346357071112996, 9], [6.106267031214804e-05, 1], [0.005582790163500549, 7], [0.006432495450811827, 2], [0.05338627217152306, 1], [5.4561523100982474e-05, 1], [0.007144726843515204, 1], [0.005388457773582322, 3], [0.005220512323923388, 2], [0.0004156740136226282, 1], [0.001466763835040315, 2], [0.001195645605971574, 1], [0.0008555996683991175, 1], [0.050087001346632486, 3], [0.0015299171710668152, 1], [0.003981601993459917, 1], [0.0021340062089608763, 4], [9.805539437972387e-05, 1], [0.0015258226017205963, 1], [0.00012384379710929272, 1], [0.007580897843162547, 1], [3.181144091373044e-05, 1], [9.811749531232385e-06, 1], [0.0030766117721369307, 1], [0.14303048733683554, 2], [0.0019049438923879553, 1], [0.07396540894037511, 2], [0.0007830031273050843, 1], [0.009702465696291228, 1], [0.0004924245289360575, 1], [0.0169297421511591, 1], [3.167910414563494e-05, 1], [0.02696439743941146, 2], [7.652253177844613e-05, 1], [0.006233325871946837, 3], [2.6293041902188076e-05, 2], [0.0012318074720059971, 1], [0.023738711809115513, 4], [0.01766774765295482, 3], [0.013284955608727894, 2], [0.0006388224890765113, 2], [0.000224694372632438, 1], [0.03624792824976939, 3], [0.00411177932021756, 1], [0.0004727177185900778, 1], [0.0061210313899495526, 2], [2.564845825309364e-05, 1], [0.3221785173435524, 1], [0.0018341313955186351, 1], [0.0014034772322722112, 1], [0.00033815103248193204, 1], [0.001810348390154957, 1], [0.23518926887912128, 1], [0.0008157802604315354, 1], [0.00853988302281127, 1], [0.00023080192898039073, 1], [0.012765866142753502, 1], [0.0015429432924292318, 1], [7.886597523857264e-06, 1], [0.001608817018980604, 2], [0.07804296349629229, 1], [0.01756646146192679, 2], [0.0017530940666202722, 1], [0.07790909903506463, 2], [5.688477960592481e-05, 1], [0.043419100214185505, 1], [0.0002904321027256361, 1], [0.009132581057700168, 1], [0.015182447035013027, 1], [0.0018729700283769868, 2], [0.007007707817051881, 3], [0.0001258133074737068, 2], [0.025533905171859106, 2], [0.29921097365528254, 1], [0.013535827872217635, 2], [0.0010506962451901115, 1], [0.0007224906056087433, 2], [0.0005442276061065612, 2], [0.0010245216882085579, 1], [0.006467689557307977, 2], [0.00014431554090587305, 1], [0.0008983747547948213, 4], [3.118329675696701e-05, 1], [0.0009226126583170038, 1], [0.004170714127784319, 1], [0.003937274680087538, 2], [0.40599269142482014, 1], [0.0016414819201714763, 1], [0.0009939505144220115, 1], [0.09931984511218646, 4], [0.003936849351250348, 1], [0.0005179784240524619, 1], [5.1223920314790875e-05, 1], [0.027603635059095546, 1], [0.002000057887247092, 3], [0.0022235051806239734, 2], [0.00027665632993863144, 1], [0.0022417776115157594, 1], [0.021686710289832017, 2], [0.0007111543716465286, 1], [0.0012601991654609948, 2], [0.017279531626629, 1], [0.0020380699842303006, 2], [0.13923880681544681, 1], [0.07520014300844557, 2], [0.0031360604953041523, 1], [0.05640192511602715, 2], [0.0011393249796109084, 1], [0.10046871040887385, 1], [8.820184511181043e-05, 1], [0.006224453696112423, 1], [0.11322719163349794, 2], [0.004343706771006077, 1], [0.0020453340700040804, 1], [0.001478233373014335, 1], [6.642130945996902e-05, 1], [0.002473456239095904, 1], [0.021895897629384625, 2], [0.005184240728687951, 1], [0.004982544877758833, 2], [0.01906530116590917, 1], [0.15362857300063418, 1], [0.08170403807154308, 1], [0.054348770363604075, 1], [0.002480153166088772, 1], [0.11085174431139226, 1], [0.010209029657020804, 1], [0.0021819870199845117, 1], [0.003146823314713881, 2], [0.0043899954736445175, 1], [0.0028936908495104975, 1], [0.0025054806149975126, 2], [0.000305463587406233, 1], [0.00016099689311172374, 2], [0.0006920875968152612, 1], [0.004597895132031796, 1], [0.00019726895884436196, 2], [0.00014954434413534562, 1], [0.005950000752381149, 1], [0.040173826703942095, 1], [0.13336821239620023, 1], [0.06079130757205999, 2], [0.0018561108006058932, 2], [0.006937173898056291, 1], [0.0030050185189220454, 1], [0.31075007189905535, 1], [0.00040594227596427645, 1], [0.053394670168607716, 2], [0.006451433487342886, 3], [0.0003875211927159118, 1], [0.005401170457380327, 3], [0.006976037877612878, 1], [0.03569513156478718, 1], [0.00018245203021647775, 1], [0.001983214923932289, 2], [0.042647374125909854, 1], [0.00048241604634690537, 1], [0.014140825280120967, 3], [0.062357371686889096, 3], [0.0010954886775477225, 1], [0.0013159976144492941, 1], [0.023726810568036844, 1], [0.00671898453319525, 1], [0.017739641117151057, 2], [0.015580865087998845, 4], [0.0034311435351382334, 7], [0.00098676566278475, 1], [6.158222620162039e-05, 1], [0.001329629396970546, 1], [0.03719104755063942, 4], [0.00015353366014726356, 2], [3.4173533746720386e-06, 1], [0.2353036296190877, 4], [0.025736665707439935, 5], [0.004075810154138623, 2], [0.00017276701012188688, 2], [0.0008095516951293073, 2], [0.01238681291370666, 2], [0.010441738486393124, 3], [0.0001430925801445823, 1], [0.021770160828589836, 4], [0.00862855454386217, 4], [0.00015727382702101708, 1], [0.0006828936289791219, 2], [0.05905285649760958, 1], [0.012284646875078176, 1], [0.34032471442126516, 3], [0.0019384018211834398, 1], [0.1584516876924989, 4], [0.003595821214984569, 1], [0.004700014124909527, 1], [0.06940972377339277, 2], [0.19787319607794535, 2], [0.01598108446402744, 1], [0.0002825861564384208, 2], [0.006485524594921533, 1], [0.0011858640912883061, 1], [0.006352319381490439, 2], [0.003748076286515718, 3], [0.00212659341805517, 2], [0.01362867070744426, 1], [0.0013031590249946907, 1], [0.01748346940764544, 1], [0.0014006461767426036, 4], [0.00040193935217483674, 1], [0.0009515913781987755, 2], [5.9891453678993895e-05, 1], [0.0003889352805902604, 2], [0.0104322084425368, 2], [0.008307066933920337, 1], [0.0008727316122359061, 2], [0.003365936318897186, 1], [0.01590447095443962, 4], [0.2900844630219365, 6], [0.0038454539771023643, 1], [0.0091559259863782, 1], [0.0006209693277682771, 2], [0.026729890167669964, 1], [0.4718886768467089, 3], [0.042593075616238776, 3], [0.011229184760105395, 1], [0.0034889216796004916, 1], [0.0018743200099203372, 2], [0.023877171568796936, 2], [0.0002558945545642514, 1], [0.0037662157571241293, 2], [0.004838598115262651, 2], [0.0020303103699456622, 1], [0.0009047716713435908, 2], [0.016213679850578182, 1], [0.0005068528497403368, 1], [0.08736866279659908, 2], [0.0012745001135281444, 4], [0.0001062938880211325, 1], [0.007456524437080212, 1], [0.021037604802607315, 1], [0.0016074854960827561, 1], [0.002146786056665603, 1], [0.01775732281389357, 2], [0.010866691177275423, 2], [0.007745670840184877, 1], [0.004776586153394732, 1], [0.005185176009655351, 1], [0.004930495213208967, 1], [0.02723787183709971, 2], [0.011706490005942764, 1], [0.02319820692310701, 1], [0.11552221933479846, 1], [0.006996280124642019, 2], [6.724049879571804e-05, 1], [0.03628589336904135, 1], [0.02917860775373198, 2], [0.09809434080724236, 1], [0.005084969232453488, 1], [0.000740428082224092, 1], [0.012039549891906105, 5], [0.021938153840811013, 8], [0.008573758626120177, 17], [0.01660507431161959, 6], [0.005936141035860701, 5], [0.04502496817129535, 10], [0.04862814040363205, 6], [0.0032021370627407673, 3], [0.0009667834919116716, 2], [0.0923948474026105, 6], [0.07738319823762901, 6], [0.013496667205177726, 4], [0.001954321048194534, 16], [0.00374718245975882, 7], [0.007341520143592441, 5], [0.07588333103657484, 6], [0.002633157143183454, 3], [0.0394439895014554, 8], [0.0013421813096507163, 7], [0.0013186388740062237, 3], [0.06713139020680083, 14], [0.005867855872510502, 14], [0.02810457337666753, 4], [0.06499320980489846, 4], [0.006982289171499968, 14], [0.032040426897381985, 7], [0.0004742035742458539, 1], [0.11181300878614284, 3], [0.007518174366724312, 1], [0.03065072152245024, 4], [0.040647875916527416, 4], [0.008160285838503175, 2], [0.0008684006228394368, 1], [0.010193237808130324, 5], [0.00913008553199762, 2], [0.007058302206116583, 3], [0.004592603650686684, 3], [0.0006948961135168336, 1], [0.0010365919751845986, 1], [0.006757456113367383, 2], [0.004486693073390908, 5], [0.00885640746755198, 3], [0.010823723347203707, 6], [0.0061459705270995695, 4], [0.0017596709750945549, 2], [0.01013103728660599, 4], [0.0002847910896838832, 2], [0.0013902935569226813, 3], [0.0013746331086621167, 2], [0.0024198162966041986, 1], [0.2206046640118479, 3], [0.0004976471158514114, 1], [0.0028556407463873495, 3], [0.20446832234099369, 2], [5.288845065284676e-05, 1], [0.00831411244034582, 3], [0.02263423813462879, 4], [0.0030098559909014257, 1], [0.1184825071395718, 4], [0.00250085655322227, 1], [0.014056274706558613, 5], [0.0028374025704980504, 3], [0.06970536177123243, 5], [0.023258059110533098, 7], [0.04273975311893447, 1], [0.04691871300191627, 1], [0.0034573082142522996, 1], [0.06282766257952511, 1], [0.011181062225647666, 1], [0.19971831546633403, 6], [0.010972946844513025, 1], [0.03861277156013682, 3], [0.2763816957921619, 3], [0.013288593225196545, 1], [8.890316755501702e-05, 1], [0.004471975459475065, 4], [0.002012994288346881, 4], [0.01179424154350749, 4], [0.10058777144849206, 12], [0.0009569405446928176, 5], [0.0003471611406545994, 1], [0.05023485656661606, 3], [0.010551933262598385, 8], [0.0021728259009455952, 2], [0.11479840409149637, 4], [0.0027007049424672726, 3], [0.023868630977427793, 5], [0.0012143662773025352, 5], [0.001320596145161435, 3], [0.0004562394331439813, 3], [0.027480232030100176, 7], [0.035122303350702676, 5], [0.000942967328426796, 2], [0.001570798931274175, 2], [0.046537216522059985, 12], [0.0007232606689347171, 8], [0.03814754913846008, 3], [0.0022548554063286054, 5], [0.0014722610186564157, 1], [0.006671266948047483, 10], [0.003836990455980852, 2], [0.026577406483921144, 2], [7.24733600055891e-05, 1], [0.005450614133935647, 2], [0.0010419016044690384, 1], [0.00099970347115173, 2], [0.004430062064844878, 5], [0.08777171122596576, 3], [0.00014851982524628218, 1], [0.139794562844382, 10], [0.19234023216991816, 11], [0.009329147593375622, 1], [0.006746948563460911, 2], [0.15000239728413484, 6], [0.0049487448254308414, 6], [0.005245593903488821, 1], [0.006449461934100058, 2], [0.001926068017535274, 2], [0.010985378972204581, 2], [0.008996552079656417, 6], [0.017620909294597684, 5], [0.00019567305898329987, 1], [0.002164083439569494, 2], [0.001635101911238747, 4], [0.011631278798261917, 2], [0.00014047871876193423, 1], [0.00014091672879969853, 2], [0.1560236671639541, 3], [0.001449904147315652, 4], [0.0055093826588580655, 2], [0.0025685912270088417, 7], [0.00019784641785245696, 2], [0.0075818783035034466, 3], [0.011313063416905645, 5], [0.00195599535029394, 3], [0.006525467643040853, 3], [0.005831284496384196, 6], [0.009352136909604108, 8], [0.03400784817675158, 1], [8.031636598331579e-05, 1], [0.010658722882064334, 8], [0.017254572431947446, 2], [0.0034132214580103186, 1], [0.0006186596269856656, 1], [0.00017532898012797806, 1], [0.028057976475816527, 3], [0.18298515113590005, 1], [0.0002750836306122825, 2], [0.0030588636421684224, 2], [0.0016515101053352153, 1], [0.0008783199758113326, 1], [0.004289467181988204, 2], [0.014432913287757396, 1], [0.004717147685116782, 2], [0.007439881791285602, 2], [0.07195349200067416, 2], [0.000610419676554798, 1], [0.0006505398544538589, 1], [0.0004290065918017826, 1], [0.013765790726582499, 6], [0.030925028740517023, 6], [0.010211056779568328, 4], [0.00021578938171818755, 3], [0.007516569808812707, 2], [7.85886729161188e-05, 2], [0.03589699556247634, 2], [0.0018763465396724088, 3], [0.0018874165076547965, 3], [0.0005183425824484947, 1], [0.002324931478272054, 2], [0.0033909967450087754, 1], [0.0008913128813654318, 1], [0.001790864937413503, 2], [4.8872454104999266e-05, 1], [0.016440486602071706, 4], [0.00028881984887685195, 4], [0.010526363394462016, 1], [0.003718781181274716, 3], [0.00047508326390237543, 1], [0.003196560243095554, 6], [0.00023863872771120824, 1], [0.004244908270747107, 2], [0.00017248566058229728, 2], [8.663120532997877e-05, 2], [0.020128216175983454, 1], [0.0063388632900432335, 1], [0.1335948334921617, 5], [0.10896573357531308, 4], [0.0009483737234010956, 1], [0.0029316948141933264, 2], [0.011443106901332269, 2], [0.013264970775676597, 4], [0.0002074937099732521, 1], [0.034843717621623624, 9], [0.041147661010310754, 6], [0.010993003206572777, 4], [0.00012619188582526776, 2], [0.03390216493877951, 4], [7.524553372197925e-05, 2], [0.005083036171239847, 3], [0.030133027369940477, 2], [0.023140852370487998, 6], [0.001558182294604007, 3], [0.0001508759119699546, 1], [0.005131509649725394, 1], [0.000231309512636805, 1], [0.00454050152642028, 3], [0.034588410056686184, 3], [0.00029438997929285486, 1], [0.0010761824348674892, 2], [0.011510144932338892, 2], [0.008824463856622812, 7], [0.005583759400641984, 8], [0.008762916663411655, 1], [0.002167913716692279, 4], [0.00022977919420606879, 1], [0.015792491859818666, 9], [0.03863530195306905, 1], [0.02115326207110791, 2], [0.008979729524129907, 2], [9.193491529395065e-05, 1], [3.0046737050693444e-05, 2], [0.06325309322778049, 2], [0.014960278434636256, 4], [0.0902473966050397, 4], [0.0023461220630956133, 2], [0.00020306060444155393, 2], [0.002401150639855971, 2], [0.012117756421168408, 2], [0.00788470495282734, 1], [0.7659786346098226, 1], [0.004507803901787148, 2], [0.7362883237809213, 2], [0.004632194539697224, 1], [0.00041424938461476126, 1], [0.030067070724986572, 2], [0.39730936680367507, 1], [0.015028674979304425, 2], [0.20659543701873473, 1], [0.024672912346493655, 2], [0.012007237397885501, 4], [0.03427456690960066, 1], [0.0058631678928586185, 1], [0.14938084337721952, 1], [0.014385949149353582, 1], [0.024838588884207702, 1], [0.003345461451238428, 1], [0.3919576358194962, 1], [0.006039551413882775, 1], [0.005347956851507358, 3], [0.04835789814050119, 2], [0.0010994909613434598, 1], [0.02658853477929522, 1], [0.002501538735537108, 3], [0.010480036456013704, 1], [0.00027803106365255733, 1], [0.0005149963928314086, 1], [0.0005403296579406138, 1], [0.010996338830990372, 4], [0.0005062747357036831, 1], [0.006688218440101164, 1], [0.0029813613742298685, 3], [0.03312053840071832, 1], [0.04864418739619806, 1], [0.00013540200891183944, 1], [0.0008443708740247092, 1], [0.020545899898172643, 2], [0.4133963957082293, 4], [0.044836524662023154, 2], [0.01589040619320668, 3], [0.02539975252867385, 1], [0.010953596139302978, 1], [0.0019334313823129807, 1], [0.0006177048790320275, 1], [0.014820857367467043, 1], [0.0013504614870761336, 1], [0.002564063235901018, 1], [0.0010556237860509096, 2], [4.18849056070886e-05, 1], [0.0027640422015912376, 1], [0.00011425170890430006, 1], [0.010235291266563255, 3], [0.04179448259661472, 2], [0.08017480973973022, 1], [0.05228214141956909, 1], [0.0014076333108500219, 2], [0.02257788796741835, 1], [0.2753517484581157, 1], [0.08192508508998966, 1], [0.02736613794378292, 1], [0.013836132051241028, 2], [0.04502937834826302, 2], [0.057503508698778745, 1], [0.0015331093632153857, 2], [0.001483655432218651, 2], [0.006874051618934027, 1], [0.0005855093003738432, 2], [0.0005241915832311679, 1], [0.006942319978376799, 1], [0.018382025076138606, 3], [0.0007989179038523712, 2], [0.0005540352686081803, 1], [6.989414936244981e-05, 1], [0.011456846393619465, 2], [0.002376331537689569, 1], [0.0029392619572746717, 4], [0.0011611174925083418, 1], [0.0065732869273988775, 1], [0.03253240357882198, 1], [0.058118461046324406, 3], [0.002170382555221226, 2], [0.0005103153842267682, 1], [0.008728741202005364, 2], [0.012785981296883343, 3], [0.0263120608551314, 1], [0.1156909160450248, 2], [0.0007233912152412872, 1], [0.0012580914089152589, 3], [0.00011032047016392999, 1], [0.06168674685913129, 4], [0.00015055019162272986, 2], [0.003184659119097437, 1], [0.0020091722099825154, 4], [0.0017962502302267805, 2], [5.113628338148753e-05, 1], [0.0070510294838861155, 2], [0.00038889546781978524, 3], [0.0026625999695916807, 1], [0.0007506295850317899, 1], [0.0005783537960519791, 1], [0.0016963401227724575, 2], [0.0015110020838072743, 3], [0.004462725210174152, 1], [0.0008010857319738473, 1], [0.011835966994824436, 4], [0.009554459320249023, 2], [0.009694634386516838, 1], [0.012861495765441268, 2], [0.00016828047395716215, 1], [0.02710959014247302, 4], [0.111686342156169, 5], [0.01788290461820183, 1], [0.008119548802052746, 2], [0.004611449055310383, 4], [0.0030422719485937574, 1], [0.005900272326007013, 1], [0.0007503182959103643, 1], [0.0013297072861884634, 3], [0.00011556041129184612, 1], [0.06706426521080071, 4], [0.00015634792911994343, 2], [0.0033032029598252318, 1], [0.002027055730037674, 4], [0.002338231590408906, 2], [5.356512649665256e-05, 1], [0.007031897341504103, 2], [0.00047418621559588764, 3], [0.0026431398208306683, 1], [0.0008994854842887313, 1], [0.000637096776125852, 1], [0.00217039608196528, 2], [0.0015053737909669187, 3], [0.004674693282252088, 1], [0.0008309048667286306, 1], [0.01216087952207794, 4], [0.009763837420722121, 2], [0.009796103670808015, 1], [0.012796331338042252, 2], [0.00017004178836798323, 1], [0.02876879665259968, 4], [0.12060607646914188, 5], [0.021429228799063692, 1], [0.010566077572332059, 2], [0.005425116563030496, 4], [0.003155515654697833, 1], [0.007070343903869778, 1], [0.007115942642262763, 2], [0.00013377330152128595, 1], [0.0002980518549826849, 1], [0.0007938066670122346, 1], [0.0005155414028570683, 1], [0.0006850622626932818, 1], [0.00012096058603059002, 1], [2.5984848572795223e-05, 1], [8.812955742471066e-05, 1], [0.0003213727949153665, 1], [0.019866213610362584, 1], [0.005620180253168434, 1], [0.0008165564787083865, 2], [7.489509455351093e-05, 1], [0.0031149665594888665, 2], [0.033389632505563135, 1], [0.0014098824547108108, 1], [0.0003814637736206547, 1], [0.017307529420997596, 4], [0.005191330591511903, 2], [0.00038528914431376567, 1], [0.00039129284195281206, 2], [0.0077545355389925606, 1], [0.00031343640837393097, 3], [0.004878146608645096, 3], [0.0016011248184702575, 1], [0.0007687405036168452, 1], [3.559400655615445e-05, 1], [0.00017310812181040773, 1], [0.00616681812910434, 1], [0.00024639531698874233, 1], [0.0014839342166437235, 1], [0.18301808160264693, 6], [0.01201573028787432, 5], [0.009963048894896305, 1], [0.0006472344667835647, 2], [0.010921304951206903, 4], [0.05584475772574985, 1], [0.0001654438227567582, 1], [0.043943755023556144, 2], [0.009312637275132105, 1], [0.007794655023370331, 1], [0.006967598364747662, 1], [0.0020989370163077524, 1], [0.00387026133550848, 1], [0.009828452243795012, 1], [0.0010855856325277448, 2], [0.001661149316761309, 3], [0.006256408462363371, 1], [0.0004541729829891917, 3], [0.04161804415049348, 3], [0.004021488179535026, 4], [0.0016459215531332086, 3], [0.00511751749697667, 1], [0.0022051834254951303, 5], [0.0019664729978577417, 2], [0.00023848977076343548, 5], [1.6342509412011103e-05, 2], [0.0010947968839890418, 1], [0.0009007067538274841, 2], [0.0023933097544930754, 5], [0.0025252006574348032, 4], [0.06644845296195662, 2], [0.00012290897546367676, 1], [0.0025676890016433523, 7], [0.044773761453828866, 3], [0.0011269520534404312, 1], [0.02006783372129999, 1], [0.031183094742027965, 2], [0.009756879540693661, 3], [9.42408284022833e-05, 1], [0.0001953841402343146, 3], [0.10628157029035556, 2], [0.008042849936164095, 2], [0.07729497885498363, 7], [0.031599984742663394, 1], [0.007202318468066807, 4], [0.0004595302770060146, 2], [0.07120835540695948, 1], [0.00925005328208239, 2], [0.00029093236674802294, 1], [0.022944344344332363, 3], [0.00500255728878626, 2], [0.0019382565470864018, 2], [0.030840353654328037, 1], [8.07019969556197e-05, 1], [0.0005488564180497798, 1], [0.0008016110857773929, 1], [0.0009041418585532126, 2], [0.0027542838757540927, 1], [5.661883392843003e-05, 1], [0.0004370197249147413, 1], [0.0047922856246447754, 2], [0.004113206327384995, 2], [0.00760917676792757, 4], [0.01121238408590694, 1], [0.03538498571033785, 2], [9.930482111591961e-05, 1], [0.04580352294098978, 2], [0.0006818916028644646, 1], [0.002672097532612453, 1], [0.00033413921917724364, 1], [0.027545583206275336, 1], [0.002001130976927782, 2], [0.0032277700189314073, 2], [0.008662099096615562, 1], [0.00010796662277196929, 2], [0.032752214627281395, 2], [0.2796612168022523, 2], [0.007534311981627352, 5], [0.025245874451626925, 2], [0.0004336018057665335, 1], [0.0012266715842880888, 2], [0.002089872847431274, 1], [0.0010931777297156218, 1], [0.014017428373181888, 3], [0.0053803294663196085, 3], [0.004208365276470519, 1], [0.0014521558916574468, 2], [0.00474945588519571, 5], [0.0023742179388011567, 2], [0.021121708813333, 3], [0.001975596396362426, 2], [0.37730332574966885, 1], [0.02728755478135547, 1], [0.0009503579553167648, 1], [0.000572756859450662, 1], [0.0012896161703601378, 1], [0.015960318286847092, 4], [0.0049575884103091284, 6], [0.0277594461968528, 4], [0.0012251228024669374, 2], [0.020465770743489528, 4], [1.0955487712857355e-05, 1], [8.886965194048575e-05, 2], [0.04903336129765753, 1], [0.002069942889807307, 4], [0.0004134896779089046, 2], [0.0010558738659756392, 4], [0.0002744297096401456, 1], [2.7597471291559317e-05, 1], [3.895855926503839e-05, 2], [0.002755721439629709, 3], [0.01395877808477519, 1], [0.008018712779838892, 2], [0.0025817705264244996, 8], [0.0034670271893934104, 1], [6.0363889853349194e-05, 1], [0.019178871310666003, 11], [0.01049200764104758, 1], [0.00047325799059694067, 1], [0.006256386001039132, 3], [0.061018185034458126, 4], [0.01035005767714368, 2], [0.0009636878264788643, 1], [0.0022750508103044215, 2], [0.0019467794573731474, 2], [0.017540417840439977, 1], [0.009489196329996919, 2], [0.016715089768815757, 4], [0.11145032084318954, 4], [0.04739313219887775, 1], [0.030687634259658175, 2], [0.005570283761561548, 2], [0.011298415911050599, 1], [0.036298167376267246, 2], [0.01493840628200526, 1], [0.030944089888132166, 1], [0.013125867551671909, 1], [0.002153144066547891, 1], [3.785372299383795e-05, 1], [0.004878369678256984, 1], [0.0007540858619506833, 2], [0.0010541044187784103, 1], [0.002472063689481979, 1], [0.008637095688300888, 1], [0.00825980121995239, 2], [0.0028754937415098308, 1], [0.021181699098160686, 1], [0.09054663059420495, 1], [0.0028613957240377556, 1], [0.055487826026959085, 1], [0.0005301425949976351, 1], [0.017008540044147664, 1], [0.011005489197085081, 8], [0.0007936274693802609, 2], [0.014052333625236781, 2], [0.004596006187810743, 6], [0.0003613223797033264, 2], [0.048957468612045835, 4], [0.44983348547493474, 2], [0.016296180637059537, 2], [0.0006504819469045904, 1], [0.0026970145633044246, 5], [0.42431125511334006, 5], [0.0007367211957025261, 1], [1.6900149793614254e-05, 1], [0.016895261462006178, 3], [0.010063680416788954, 2], [0.01424175433659112, 2], [0.2407157443851822, 4], [0.00024269384542774795, 3], [0.018846859796031228, 5], [0.010822659263875172, 11], [0.018382684801430953, 3], [0.0015875236460381427, 1], [0.048113092103527044, 10], [0.08851321380696762, 2], [0.0003191440112564584, 1], [0.00317852528426833, 3], [0.006143960365597694, 1], [0.25938732529089253, 5], [0.02124139603073239, 1], [0.0004285815457105995, 2], [0.38821495507557524, 4], [0.10157755557812238, 4], [0.007881483820436137, 1], [0.08846235526188324, 2], [0.0001603835591178924, 1], [0.005446181463611085, 1], [0.0015569523621075004, 1], [0.06424786752323823, 4], [0.020903903017074343, 14], [0.12058886671803788, 22], [0.007104435434671961, 1], [0.01121069496381863, 9], [0.003346753893167079, 5], [0.010636983246803332, 7], [0.0007132364863727404, 5], [9.433724360396552e-06, 2], [0.00933637814427655, 1], [0.007300419291790554, 8], [0.0031760676595529464, 4], [0.03174067426590497, 13], [0.0011137095924103019, 2], [0.002970638961711528, 2], [0.0010328467301024139, 3], [0.08420455376450048, 7], [0.0059481450609481365, 7], [0.04162201690293011, 15], [0.003555005421176669, 4], [0.0186874265566443, 15], [0.04564503443349457, 16], [0.08963273264142375, 2], [0.001080099050845971, 3], [0.0002236509013491424, 1], [0.032707146329096624, 18], [0.02259068731035616, 4], [0.0071743786010121284, 3], [0.0006963781403935306, 1], [0.001636350394700897, 1], [0.002292402069473134, 9], [0.0015486255611826545, 2], [0.013978911449364053, 4], [0.0005875540940966676, 1], [0.03369707538181412, 2], [0.000818585332433192, 2], [0.03811604659095969, 12], [0.00805772872563839, 3], [0.0375071956655109, 5], [0.0309035703548094, 1], [0.026775685942618314, 9], [0.021179339940683186, 3], [0.00553258005428717, 1], [0.024401651884761014, 2], [0.0005571026916907506, 3], [0.13944234105388065, 2], [0.01004462008963704, 5], [0.06508290668274821, 2], [0.0006669031045633148, 1], [0.0004130643451683627, 1], [0.006614976175517752, 2], [0.020906498071401287, 2], [0.05092992306397476, 5], [0.03640595607419235, 1], [0.0001486946538025848, 2], [0.005816839812930056, 2], [0.02711114305043995, 1], [0.006644794474093637, 1], [0.0016924498525175947, 2], [1.4903718707422844e-05, 1], [0.0006588026135435024, 1], [0.008762225426218285, 3], [0.01672517695375521, 3], [1.8490829093263866e-05, 1], [0.0020666641556199477, 1], [0.0010520036056888443, 2], [0.13454024330962452, 2], [0.15213549797197434, 5], [0.009497079610185522, 3], [0.015944837642196338, 1], [0.0012706382076381464, 1], [0.00021270164981270008, 1], [0.0029927024079769464, 1], [0.027620859254248595, 1], [0.000602661253367202, 1], [0.04547101366373214, 6], [0.0036500575709418857, 11], [0.0031421287540895106, 8], [0.030778678207191903, 4], [0.00737426545714467, 4], [1.9754953843469467e-05, 1], [8.549676854375087e-05, 2], [0.00047360752642918363, 1], [0.0006298366808020108, 6], [2.0350428725378214e-05, 1], [0.0010633589517900432, 6], [0.0011007114028643904, 1], [0.008153147067507515, 5], [0.005167058534207617, 7], [0.0005047160361264017, 4], [0.21701029457716275, 14], [0.03273271920108009, 15], [0.0040491427104808065, 2], [0.0003444052855822994, 1], [0.0018433726619519646, 2], [0.03251105315661549, 11], [0.02457121290342358, 3], [0.06825376275669572, 2], [0.0008977559582420537, 3], [0.026185093421112776, 7], [0.055664990291089476, 4], [0.011102265687419345, 3], [0.0014768911133222207, 1], [0.002257323013673342, 3], [0.000507728788742004, 1], [0.005891516484451482, 2], [0.0008269293053987872, 1], [0.07921494137748145, 3], [0.1555080166548933, 2], [0.011971100150419111, 2], [0.0007175843294544325, 1], [0.0023691510162279555, 2], [0.1957440269836893, 3], [0.0024444588399581504, 3], [0.0729005850693225, 2], [0.051123351232669846, 2], [0.0021221173284139447, 6], [0.00020426194442696934, 2], [0.12681528279892415, 4], [0.00032593681977033964, 2], [0.023572561165580465, 2], [0.017914568999481965, 3], [0.022075196794605626, 4], [0.0020387434241029164, 4], [0.027406548619501977, 3], [0.002993329585473289, 3], [0.021711627121577943, 4], [0.0027927247276586967, 1], [0.007493537532334375, 1], [0.0015283894254277046, 4], [0.006441157516582439, 1], [0.005148547352420035, 1], [0.02017019260933269, 2], [0.0025794197978401584, 2], [0.0014187963419765622, 1], [0.007825555946760982, 4], [0.0012421921561389787, 6], [0.0027182321290108793, 1], [0.003917959377708028, 2], [0.00041361699306878834, 1], [0.001087975795514371, 3], [0.001379257707986851, 1], [0.001041694883746403, 1], [0.0005290755561981317, 2], [0.01236527566660372, 2], [0.0007038903569701297, 1], [0.03077803207615456, 2], [0.10772297470419345, 1], [0.08312683678175047, 1], [0.017753873130467508, 3], [0.021724779355659436, 1], [0.011701378254680787, 2], [0.0031871163598336553, 1], [0.0007464762948266312, 1], [0.007252751927171963, 7], [0.20226312595456533, 16], [0.02283399202834286, 26], [0.00040291894394019147, 2], [5.376220190244028e-05, 3], [0.002785739037391026, 10], [0.021680842291465423, 5], [0.0019729312027821277, 2], [0.00023354316071761604, 1], [0.00017604161194688777, 1], [4.475789977460442e-05, 2], [0.019248307961023253, 26], [0.00026480404581342174, 2], [0.0008605332385139851, 3], [0.002457494327739591, 4], [0.03349941095406491, 7], [0.007551092639718732, 7], [0.058073633733907754, 21], [0.0008139441714790572, 3], [0.007174183936987538, 15], [0.0008684959144509719, 8], [0.0086677909822679, 4], [0.00011336644276226922, 1], [0.00654610444793698, 6], [0.009882717784448204, 16], [0.013560658157531777, 3], [0.004771932683377335, 1], [0.004544740542835159, 2], [0.00017540672895007066, 2], [0.012891092842565746, 6], [0.02977906561225541, 10], [0.0015567364551093389, 2], [0.00044989591097832594, 2], [7.040013691478024e-05, 1], [0.005034324611688656, 2], [0.01614041793640001, 4], [0.0075106230478196355, 2], [0.0012595012256484026, 2], [0.02164287617070409, 3], [0.0016360858421756981, 2], [0.0160781947814982, 2], [0.007554618384210542, 8], [0.18490605424898302, 12], [0.04580072484334561, 14], [0.027938331958193712, 7], [0.0019099189374603435, 2], [0.00013282652182938152, 1], [0.0038882156422319855, 3], [0.07602561329792328, 4], [0.006926334180533619, 2], [0.028250051903206886, 2], [7.4847709511920885e-06, 1], [0.10043288083419553, 1], [0.00402206105818938, 1], [0.0006930708463425661, 1], [0.0006757571109655629, 2], [0.004555295725082539, 1], [0.029384165582779828, 2], [0.010546691431303358, 2], [8.013206821022177e-05, 1], [0.012702878009991576, 2], [0.023394359895945408, 3], [0.013094930456341407, 3], [0.011509046321150001, 1], [0.00872596213721401, 1], [0.0001470925126312721, 1], [0.01789944611635905, 2], [0.01005595686548823, 1], [0.014447752071158452, 1], [0.030449011836503705, 1], [0.029701677669504153, 3], [0.0010891714108506034, 2], [0.0005586111537945869, 1], [0.021732542589909944, 10], [0.04671445129480422, 23], [0.021567908229527408, 22], [0.06980452035092773, 14], [0.005596731267557492, 14], [0.004190560364255488, 6], [0.0663905984076346, 11], [0.06434612607727999, 11], [0.0009591559452965182, 3], [0.0041270021961125345, 1], [0.0029325782642557123, 13], [0.09775626319234006, 10], [0.00900967259373294, 16], [0.0019609583032118975, 4], [0.0027390551787082806, 8], [0.014374252770069498, 10], [0.020647509657484013, 8], [0.0939406116181356, 13], [0.002370049572628463, 8], [0.019235875215883897, 8], [0.050043401249888285, 26], [0.021180871780600408, 26], [0.03432108568899511, 7], [0.002353404256682476, 9], [0.0010513722885240738, 1], [0.033566263901456866, 36], [0.061810350417633116, 9], [0.0038090179752658846, 3], [0.0033195552030709607, 2], [0.006718291650673202, 2], [0.0005349482875745516, 9], [0.051783646149105446, 7], [0.01623034432684683, 5], [0.008038383114944854, 7], [0.008453182931766693, 4], [0.01019797797758763, 8], [0.11198021576505003, 15], [0.38945132482337325, 11], [0.0135313567872121, 4], [0.06706283921958547, 18], [0.2662702767160569, 17], [0.010423981772454073, 3], [0.0030845387732268367, 3], [0.001971442545541299, 2], [0.07657101620621384, 7], [0.008944122128313943, 11], [0.02281632922732434, 2], [0.22889204773489977, 5], [0.014324396491611945, 4], [0.01601135887815964, 3], [0.014211248648716522, 3], [0.001651238607484825, 4], [0.010807098435713756, 1], [0.002225674574471203, 2], [0.00020083544331017623, 1], [0.04866097679730533, 5], [0.00015656761369905686, 2], [0.0026098978383898162, 1], [0.0028842539958902273, 4], [0.0006260092566108441, 1], [0.0007710860913793732, 2], [0.000134653703331181, 2], [0.001515955614591439, 1], [0.005026211019805321, 1], [0.0015466935043903771, 2], [0.0007917033337272123, 1], [0.00024403268635758276, 1], [0.0030914081545489543, 6], [5.877065713724656e-05, 1], [0.002559852218716776, 4], [0.003574525533478039, 2], [0.0035218423527515422, 1], [0.008447676146961977, 1], [0.0028523846338615387, 1], [0.0018250094316791356, 2], [0.00022769165879169817, 1], [0.012368548026599124, 1], [0.007053606997323536, 2], [0.012137597184523717, 4], [0.031240789906794002, 3], [0.012018284695277347, 2], [0.00035588426416184533, 1], [0.01957420767159474, 1], [0.0146057236407332, 4], [0.0015622422622464554, 5], [0.011447424772900044, 1], [0.0022994474540647945, 3], [0.00018626879294390413, 1], [0.047729809896788745, 7], [1.2612586811973505e-05, 1], [0.0006409131067856065, 3], [0.00244167472827422, 1], [0.0028680241647524984, 6], [0.0008802377688030362, 2], [0.0006639053483983679, 3], [0.0032740248242381508, 3], [0.0001424970675544237, 1], [0.0017611421786359973, 2], [0.0046616585414883715, 1], [0.001502647417792235, 3], [0.0006164034919724, 1], [0.0004409866598729618, 2], [0.0040677116691759194, 9], [0.0011016007915700678, 2], [0.0028996767393175524, 6], [0.00331477301801309, 3], [0.003730513387562561, 1], [0.00783496385468873, 1], [0.0008750024529881197, 1], [0.007530346500884885, 4], [0.0019460341482151057, 2], [0.00024335573229832547, 1], [0.013182964920142145, 1], [0.007560940105439927, 2], [0.012574295748733089, 4], [0.029467304844970524, 3], [0.012066600241069357, 2], [0.00045216707970195376, 2], [0.019194988995327678, 1], [0.005453702637906522, 6], [0.012191744969882828, 4], [0.05118166674888001, 8], [0.0381039382950253, 11], [0.0003727651695086759, 2], [0.0033077324373161562, 4], [0.026111941644879014, 5], [0.8072997046898676, 5], [0.003671339214492924, 3], [0.023116242905965718, 2], [0.005703313849491391, 5], [0.7523284529176055, 4], [0.0005543577838036827, 8], [4.5294778240512246e-05, 1], [0.029693957381589225, 3], [0.006804892937776879, 4], [0.42066129038267897, 4], [0.0006369400514616823, 2], [0.004119572666855175, 2], [0.02183624633445071, 6], [0.0018413173256027308, 6], [0.02021291696434987, 5], [0.0013371169824205739, 4], [0.002505138053825267, 3], [0.012430752667895369, 9], [0.16614009139106203, 3], [0.0010836095123930823, 1], [0.0022863111543336007, 1], [0.008625475858316906, 3], [0.0025833027680019277, 1], [0.0019476940818506851, 2], [0.00021691075363469405, 1], [0.41284063372275814, 3], [0.07538847524935363, 5], [0.11177385930600119, 9], [0.01063633043659214, 4], [0.007363831098785507, 1], [0.022803548285315722, 1], [0.002004558904201176, 4], [0.008240076277753512, 3], [0.00839587768649379, 2], [0.014511777981557393, 2], [0.002169006491973243, 1], [0.0005584048914704019, 2], [0.00029159629435369667, 2], [0.10806965464897753, 6], [0.00025887279854583834, 2], [0.0007055687820029476, 3], [0.00013651054590681317, 1], [0.0006932940568314614, 1], [0.0012282987280204613, 2], [0.0033056826995356134, 3], [0.13080677799907137, 2], [0.0002809110395802932, 2], [0.010474512177921088, 2], [0.00021063442714781437, 3], [0.0003977208476516477, 1], [5.330484568017677e-05, 1], [0.01596583044879179, 5], [0.00025263167070487024, 1], [0.005108656355841816, 3], [0.0002641119163930245, 1], [0.002661402220417495, 2], [0.01514987947322576, 9], [0.008396031187295407, 5], [0.04122112978045726, 3], [0.0008144837316935414, 3], [0.013176859845118263, 6], [0.00025200291005162084, 1], [0.014539373917355745, 1], [0.016565423233230805, 7], [0.011182077082830205, 1], [0.08128586196986999, 5], [0.2476053285198535, 7], [0.0007221992702014189, 2], [0.07345266080501772, 4], [0.005498512146816902, 2], [0.022481303951291453, 2], [0.0006703630951002497, 1], [0.0019488108538926246, 1], [0.0011845617629998434, 2], [0.011449512305967309, 3], [0.016671498001322102, 3], [0.0035827792656794766, 1], [9.453375270196757e-05, 2], [0.001808595203866631, 1], [0.0014939489312738924, 2], [0.0017494949622879727, 1], [0.0003713275692126145, 2], [7.203604647709955e-05, 1], [0.020477373913460124, 1], [0.012708735630547243, 2], [0.00012019911677084337, 1], [0.007273325986188207, 1], [0.011555337053229909, 3], [0.0011553958014820502, 1], [0.10409431537304571, 1], [0.0009802490780645074, 2], [0.08241538908331703, 3], [0.00021721593597307984, 1], [0.004524871834116005, 2], [0.0018208977099643338, 1], [0.02200550830496438, 3], [0.12742747500483237, 1], [0.11223060075207103, 3], [0.00015376793107588744, 1], [0.004247881570193916, 1], [0.0018670271019009665, 1], [0.004202519251473414, 1], [0.018151939454740747, 7], [0.02575652904357142, 23], [0.008924147769665663, 25], [0.04554434147617355, 13], [0.013359763852970335, 20], [0.0031464075180387377, 5], [0.023716024563336973, 15], [0.00476994992606261, 11], [0.007074853666542734, 11], [0.003114353667467558, 2], [0.03791461579182642, 18], [0.015462596840655525, 9], [0.0024151689980960738, 14], [0.002521627002581894, 6], [0.0029647094651718228, 9], [0.03219908250928066, 12], [0.06882876872832794, 7], [0.10193384840053417, 15], [0.0004335517251296061, 4], [0.0659692348863174, 7], [0.0374590683281053, 24], [0.05557234966126342, 41], [0.07792912811868735, 5], [0.003936596441878022, 7], [0.0001291104913616618, 1], [0.0747178391195486, 36], [0.046757300455027836, 9], [0.02051824518553413, 4], [0.005036721830709159, 1], [0.009633784757970257, 1], [0.09496750784008315, 11], [0.009158698448719518, 4], [0.08215159107759999, 11], [0.008329994613678457, 5], [0.03207689621001859, 9], [0.023513663769454962, 10], [0.1078276374101022, 24], [0.0019425324271809964, 1], [0.05993301137350942, 7], [0.020475010980920423, 4], [0.10789508613225383, 32], [0.13077950193857427, 15], [0.0044503486437678045, 1], [0.00764716427094145, 5], [0.020523970643457193, 3], [0.04435881594627695, 4], [0.0025774701344699166, 10], [0.01369439126370433, 3], [0.0023394052854439837, 4], [0.002553101024259591, 2], [0.0022893741448657525, 3], [0.00023945336429338312, 1], [0.013223128617599052, 10], [0.07664357588790714, 6], [0.039564793820992684, 3], [0.04989164467275982, 6], [0.0005071179540301217, 3], [0.0613357118561707, 6], [0.0005155284570655862, 4], [0.0032151104568820775, 5], [0.06573050329421515, 6], [0.011991118917492815, 9], [0.00039076567427703054, 2], [0.008750200265535253, 9], [0.012099559522303216, 3], [0.001004769657269058, 2], [0.012409381598315913, 4], [0.024571219901713983, 7], [0.009208628623889398, 4], [0.0019591837647267786, 3], [0.00023616857851329728, 1], [0.005093343005922586, 7], [0.12809979917394265, 14], [0.05343967120770042, 5], [0.000626811750203477, 2], [0.05115087793755805, 6], [0.005840761403913634, 3], [0.000278761917054275, 1], [0.0021151180567973386, 2], [0.01479697149107681, 3], [0.0027493139075688484, 1], [0.0006251294621015036, 2], [0.08127740360237759, 4], [0.21759028714740403, 4], [0.06998005323914983, 4], [0.1552679718795478, 2], [0.00371430402291211, 1], [0.11002022226353929, 5], [0.030287125494588313, 3], [0.002851353862434889, 3], [0.008386318973810411, 4], [0.012494068062117782, 9], [0.026933974561003528, 22], [0.010445095981262432, 27], [0.04095705215760573, 8], [0.012988458776870127, 17], [0.061285197294993043, 15], [0.008759379194302343, 9], [0.0020967853441289912, 13], [0.003471433438904635, 5], [0.05996266968593371, 9], [0.013836609560948015, 11], [0.008233404165114696, 9], [0.002990488758757554, 20], [0.01527726794903304, 15], [0.19390172961614233, 14], [0.007197534153324885, 11], [0.010246687148040072, 5], [0.015179167907177193, 16], [0.008704309902447, 12], [0.0136592204296811, 5], [0.022036374861296597, 28], [0.02331805168399166, 30], [0.018678870847398478, 9], [0.016128342400405088, 8], [0.008406327937721832, 5], [0.043092643039390165, 26], [0.006410364254636472, 6], [0.0013136414710267317, 1], [0.0069045010930765234, 2], [0.015397044354448317, 7], [0.004182966143688893, 4], [0.031247850109451736, 8], [0.03408902080079902, 4], [0.006755416113130177, 2], [0.00694924939353844, 4], [0.020486426508056172, 14], [0.024671788239558207, 5], [0.007261647765799795, 4], [0.002517341878159388, 3], [0.04005823444220228, 15], [0.056710948972216804, 9], [0.0021580912457113913, 2], [0.007480123306280798, 4], [0.003078430153581463, 2], [0.002500837093358269, 3], [0.012101562863750418, 8], [0.044601404447456125, 6], [0.005056393418647934, 7], [0.0035644394775481204, 3], [0.0005047984880627057, 1], [0.0026808542972285676, 3], [0.03410943183411846, 5], [0.001984749788441566, 5], [0.003753826468020809, 1], [0.001306011798689322, 2], [0.0006641532149967461, 2], [0.005779348304102771, 2], [0.0028246702891425654, 2], [0.0338767299892078, 1], [0.0004347086844221392, 2], [0.00012099131175388864, 1], [0.005310705098895297, 3], [0.0019041896484552838, 1], [0.01932313453573608, 1], [0.005367418517085504, 3], [0.004070902240873809, 1], [0.039711120026934235, 6], [0.002871817457279865, 4], [0.00164823026360636, 1], [0.0007120564498373116, 1], [0.02256004893119142, 5], [0.07975748952022454, 2], [0.00189945041871448, 1], [0.002991355707230759, 2], [0.250289437371128, 3], [0.0009027288007995509, 2], [0.012770480646258943, 3], [0.004990813937265361, 2], [0.03125984124587152, 3], [0.00925994690921941, 2], [0.00016685804081265578, 1], [0.013355147585029247, 1], [0.009190886430631017, 2], [0.002531286383730255, 1], [0.0033569220068700276, 1], [0.04660497958358588, 1], [0.06844880759579586, 1], [0.0011881415352850266, 1], [0.36049592345735404, 1], [0.00578024315754847, 1], [0.011090923121258941, 6], [0.0036994215962472274, 8], [0.00242345440006273, 5], [0.00046149261088049867, 2], [0.00013679749118239906, 1], [0.003393892059285051, 1], [2.058890442286869e-05, 1], [0.010637433663371975, 3], [0.007424313574801496, 3], [0.041548388838996926, 7], [0.026644885086868655, 2], [0.0017757784320055748, 6], [0.0027876823472445717, 3], [0.0015281302567106802, 3], [4.570728077774221e-05, 1], [0.10922532267397397, 1], [0.00041168691741952335, 3], [0.0003288162435629211, 1], [0.02093481361252863, 4], [0.004707819927865561, 8], [0.018569873586497736, 3], [0.024274712290876962, 8], [0.08657471226503802, 2], [0.00023718850614707352, 1], [0.0005279459755693341, 2], [0.0007420647096404449, 1], [0.007884805866871184, 2], [0.0008175752076912781, 2], [0.006118222556281094, 1], [0.11358623846915931, 1], [0.012141237683604717, 1], [0.00893659219589783, 1], [0.003379398972537556, 1], [0.0014515299400708489, 4], [0.0015201555055662174, 1], [0.0026987903325556327, 2], [0.003596019655007948, 4], [0.02087028774658169, 11], [0.019047249455542935, 12], [0.010880151848934405, 5], [0.01608080899056319, 5], [0.00511649295419355, 2], [0.012211412431562705, 5], [0.00022785002122508826, 3], [0.0007034357762258122, 3], [0.027104296091601535, 4], [0.026830118297091084, 12], [0.007638553882173778, 6], [0.024381734337036012, 12], [0.0051929060341130255, 3], [0.00044329956081542776, 2], [0.004050042619921137, 6], [0.01138858430646506, 6], [0.014480440227546316, 6], [0.00042741148923526796, 4], [0.00030325812865397814, 2], [0.025279533882313476, 9], [0.08696058957913001, 17], [0.036001795325107305, 4], [0.0012673341699237866, 2], [0.04064793524380683, 20], [0.04514617460408603, 3], [0.0008350698573458228, 1], [0.0035326684054066233, 2], [0.04985134119318873, 1], [0.0003326490139570838, 1], [0.14836980800858451, 3], [0.04433123566994601, 3], [0.024800421848927022, 2], [0.0001743427158839394, 1], [0.17807908901049269, 5], [0.003584476188598687, 4], [0.020934543875752616, 5], [0.01023698498197282, 3], [0.06145120258150514, 11], [0.04050588133229066, 10], [0.003531118911726871, 1], [0.0004730126423597373, 1], [0.008071481085331926, 4], [0.02318470273077624, 5], [0.009798436108976278, 3], [0.38696080636127844, 5], [0.05006968691252293, 1], [0.0026091088249107918, 2], [0.004048242800391954, 1], [0.0026684930440728873, 1], [5.085176992151883e-05, 1], [0.0003220031106540503, 1], [0.028105406090520046, 1], [0.00023644706416747034, 1], [0.0013007756460006066, 1], [0.03151654715355784, 1], [0.006187637953883899, 1], [0.01480157086400746, 2], [0.0003909701413896406, 1], [0.0028668188279753273, 1], [0.0019390911501687112, 1], [0.0001960991908545048, 1], [0.11566173860759153, 1], [0.028104413549560288, 1], [0.0004904356300448146, 1], [0.08977732909171317, 1], [0.13126222394516718, 1], [0.037762760330840535, 11], [0.14228820913983994, 24], [0.04687521994768446, 30], [0.05480938358499729, 17], [0.01892362420995197, 21], [0.014849389972003371, 12], [0.15526164028147613, 15], [0.040250995670245, 17], [0.004577263850491945, 8], [0.07559724701020037, 5], [0.0019979131679813576, 18], [0.05126111080906671, 12], [0.00995701871315303, 29], [0.012517276202590081, 6], [0.03879558481866783, 11], [0.015888091138912357, 18], [0.030498488938125266, 10], [0.05651893991680837, 11], [0.00227412338050523, 13], [0.032916951478292183, 10], [0.03454335215318808, 28], [0.03260620645811364, 41], [0.03601706368554083, 9], [0.0015040915245854542, 10], [0.008023532389675238, 3], [0.11468737337237485, 51], [0.12471261883184065, 10], [0.0038219722960413463, 3], [0.00863328416840332, 3], [0.01374223449693891, 2], [0.0013931191255833605, 10], [0.08865589167345753, 7], [0.06911476015876478, 9], [0.047092783831110374, 9], [0.018630347374082406, 6], [0.003443104071797166, 6], [0.05076283692137306, 19], [0.20797893221962863, 10], [0.03633039403479057, 6], [0.033623283293965765, 17], [0.2726345314977146, 18], [0.05090940314636233, 4], [0.008076553024292167, 4], [0.0032909621859768183, 1], [0.06309242593547228, 8], [0.017872724050055435, 19], [0.08180010034706767, 3], [0.0972861112871985, 9], [0.04582256152889677, 7], [0.0011714288533045873, 1], [0.004661538088211536, 5], [0.0009099616533072747, 3], [0.030254173113852242, 6], [0.0008341444711222604, 1], [0.0024977444123016244, 2], [0.0007503437021557208, 1], [0.003740114853790633, 1], [0.000618739425108312, 1], [0.009870232730068717, 7], [0.011081862723473668, 3], [0.024425596455032526, 1], [0.001101015723935975, 1], [0.021743811004473562, 5], [0.2544714861099532, 5], [0.000173462015421056, 1], [0.18890385637551502, 2], [0.013341271541938933, 7], [0.030487300358838672, 9], [0.0015003530268257507, 1], [0.008136680251163117, 1], [0.36371270405069533, 7], [0.04557172339157089, 4], [0.04157182938724413, 2], [0.008815768203799859, 2], [0.02349787391876541, 3], [0.0009303823857265138, 1], [0.04508619265087996, 4], [0.006974094676527584, 1], [0.48748010990419266, 4], [0.0022725814645058588, 1], [0.0005564603412519364, 1], [0.0008789426209340312, 2], [0.03522547133704234, 10], [0.014993852693249857, 14], [0.00034705913617360135, 2], [0.026582553944783222, 10], [0.018139768603581314, 7], [0.0025570914352185115, 2], [0.35658674125062517, 6], [0.0002413514976475267, 1], [0.004567249421046165, 1], [0.00429738052162537, 6], [0.33215476503417535, 3], [0.00492928533474352, 8], [0.004763985895242772, 7], [0.03496294876926487, 7], [0.1623382878576429, 7], [0.0009649433235957398, 2], [0.1917776472128258, 9], [0.0017003761486003792, 3], [0.019985868880179423, 2], [0.04743495518204618, 11], [0.009157515067553482, 10], [0.15811807538527828, 4], [0.20495514559344025, 4], [0.005920680735843609, 4], [0.01033199892219672, 12], [0.08159991966630878, 6], [0.000396914469883853, 1], [0.0004239774983722288, 3], [0.12821917583887932, 4], [0.011527607138102245, 4], [0.015507478735850514, 5], [0.18307715911282202, 3], [0.004523576177102139, 3], [0.0013879501396295401, 1], [0.004698396762483789, 5], [0.004300505727493056, 2], [0.0011467953548134104, 1], [0.0012418358285821145, 1], [0.0005547711848060043, 3], [0.07775341436707611, 2], [0.008686271861778491, 3], [0.00024968755475801644, 1], [0.23108904445185505, 1], [0.011192717794683327, 3], [0.004550312131840972, 5], [0.01313252263392194, 8], [0.08440394883717181, 7], [0.001622375797961806, 6], [0.0020882546133608256, 2], [0.048214972184740315, 6], [0.0014483860266294906, 5], [0.0018963225488913443, 3], [0.35854283629234446, 10], [0.00279807912753103, 7], [0.07045337858121362, 6], [0.0002896322925286686, 3], [0.0009997307515051143, 2], [0.00016631984262098346, 4], [0.009485199257151689, 8], [0.0015727845213732651, 2], [0.09594572783451091, 8], [6.226010959453561e-05, 1], [0.0014097828760633048, 3], [0.015122342267632833, 9], [0.006325971235864843, 9], [0.005580394049211716, 3], [0.0006819566039214931, 4], [0.009320443939373632, 9], [0.0006672069102698915, 1], [0.0013706827472315538, 1], [0.35998019446636254, 2], [0.0003521603031956277, 1], [0.0018157036207462657, 1], [0.20442532188640458, 9], [0.046036097677479126, 3], [0.008561920103475566, 2], [0.10740313080178632, 14], [0.15190971055554123, 9], [0.008528408476759284, 2], [0.014703573606346406, 3], [0.0010768326721117434, 2], [0.0020295806727994078, 2], [0.0012183462957612767, 1], [0.003497350443733726, 1], [0.007670111318655219, 8], [0.006066806423922798, 7], [0.003926020949425184, 4], [0.004547898464938943, 4], [0.0007862635033270332, 2], [0.007639056207037835, 3], [0.031578130744427634, 2], [0.0029769255404335656, 2], [0.011455066208803743, 2], [0.000642189815446223, 5], [0.029488208969884452, 2], [0.0029279453260847837, 5], [0.00067142061813394, 5], [0.0011973789091914953, 2], [0.0009109996620330114, 3], [0.0006677853570162165, 4], [0.035819781633072194, 2], [0.0011689972534316003, 4], [0.0034745189480993944, 4], [0.0041347204530659525, 12], [0.0008080867126449023, 1], [0.0005416072623305383, 4], [0.0029526619627269304, 8], [0.006820313256794317, 2], [0.0003493808464177135, 2], [0.03298970688424614, 2], [0.005565989589592999, 4], [0.0018703452440643439, 1], [0.01709006931634909, 2], [0.0029330337444413556, 2], [0.0006422870408103824, 1], [0.0032208240128353896, 3], [0.01114917686742049, 1], [0.0015429148780648858, 5], [0.003445464285693117, 1], [0.0007044234672405097, 1], [0.0008948481483708412, 1], [0.0016441671992496172, 2], [0.012712372125426122, 2], [0.002293786351183109, 2], [0.0002801873697757887, 1], [7.116060158377187e-05, 1], [0.09923995074325852, 1], [0.008003167199176625, 3], [0.0007640146965202194, 2], [0.012500258481088438, 4], [0.004502833509370001, 2], [0.00017285221071725127, 1], [0.014190116762997147, 3], [0.08380136073062606, 3], [0.0004601135486992454, 1], [0.015394781091051203, 3], [7.918026881322145e-05, 1], [0.09847224476921758, 4], [0.0002844117073828517, 2], [0.011372343205990393, 1], [0.00952886801848947, 1], [0.009229395844592803, 2], [0.004620673522078109, 1], [0.016635207717138018, 1], [0.002061538146861421, 1], [0.0022979404639570937, 1], [0.06520423240099182, 4], [0.00537788521292741, 1], [0.00843686081549152, 1], [0.0010565377328903259, 2], [0.028572830583093924, 1], [0.0007728821578198916, 1], [0.0010146355479954835, 1], [8.006185096176379e-05, 1], [0.00888827195188071, 1], [0.0018864697724414832, 1], [0.021467271319988393, 10], [0.01962273029648474, 5], [0.0018524302423401802, 1], [0.12091917830942694, 6], [0.012080506164132537, 4], [0.013647123639287804, 3], [0.012730748737835649, 1], [0.002257130592864468, 6], [0.014247436250089533, 4], [2.520449711741065e-05, 1], [0.08796765061498675, 2], [0.003958791455760764, 1], [0.032529080363570106, 2], [0.04320915663029671, 4], [0.04319148874802043, 1], [7.208245743208362e-05, 1], [0.0470225516593757, 1], [0.06903210005990616, 4], [0.022557182948500596, 13], [0.015210124619622203, 2], [0.02925609467357163, 1], [0.015314220167190848, 7], [0.027838329490389814, 4], [0.07772292563258838, 1], [0.0032644828691516564, 2], [0.01205192756610701, 3], [0.002983333559346503, 1], [0.022810982921185746, 2], [7.45461935403248e-05, 1], [0.129359085688217, 4], [0.030553201089937705, 3], [0.00035724217484452527, 2], [0.011706399585016897, 2], [0.01285954847160982, 2], [0.0013394629857464012, 1], [0.001981998302130409, 2], [0.028276464994880218, 2], [0.021119110749323423, 13], [0.010036770569791043, 5], [0.003103377476246772, 2], [0.10116080485780692, 8], [1.4416573333610607e-05, 2], [0.024233009581952306, 6], [7.60699876168771e-06, 1], [0.02066269941428902, 4], [0.009003179908149098, 1], [0.002176024050524831, 8], [0.01718389700951872, 5], [8.389779092773471e-05, 2], [0.13300447820659206, 2], [0.005994753630054677, 1], [0.023069685125204503, 3], [0.06739059932733789, 6], [0.02316445817878316, 2], [0.0001293448256232685, 1], [0.025224225562891337, 2], [0.04814437722196376, 6], [0.02811944509584644, 18], [0.016769296468970005, 2], [0.04430217699151655, 1], [0.017756921714897365, 11], [0.03844575354473607, 6], [0.10192628653945639, 1], [0.004846937352232991, 3], [0.0006390654360246338, 2], [0.028280162823741056, 4], [0.007264510454830341, 1], [0.03375720374348239, 2], [0.00014163043935298575, 3], [0.0794867223569704, 5], [0.04739094071309142, 4], [0.004852882556160774, 3], [0.018382485161790432, 2], [0.03063147318327079, 3], [0.00237714155472202, 2], [0.0036658962903199518, 2], [0.01646034280013771, 2], [0.00013038248338730773, 1], [1.9483336790702138e-05, 1], [0.001982823974753255, 1], [0.023397326976400457, 1], [2.530363200696912e-05, 1], [0.00017998998543819906, 1], [0.0011497611716635699, 1], [0.02026945453390914, 1], [2.7828330159665044e-05, 1], [0.006652157105834315, 2], [0.00014382218562969203, 1], [0.003655011261827699, 1], [0.0010080958763660755, 1], [0.34441403864865894, 1], [0.0040328058835157905, 1], [0.09802456038350432, 1], [0.016409065610022713, 1], [0.00025847044457267675, 1], [0.00016649359139563017, 1], [0.006112802638956496, 3], [0.0005120627420906668, 1], [0.018412001558541613, 2], [0.00020047667687739685, 3], [0.0007647226424528496, 1], [0.05806690381114711, 2], [0.00012394408061630778, 1], [0.0011935434951968191, 3], [0.00023735382426978864, 1], [0.00022017414333781897, 3], [0.0001853766527940498, 1], [7.958221324194409e-05, 1], [0.01913834186456271, 1], [0.00016512906733852966, 1], [0.002711579607378588, 4], [0.001017377264730451, 3], [0.02655081301761997, 2], [7.014561256988284e-05, 1], [0.00018437553252237878, 1], [0.0012051892921968713, 2], [0.015430339886290573, 2], [0.01746894884019201, 1], [8.982137876673852e-05, 1], [0.032166280608714334, 1], [0.0025272629240063057, 1], [4.3868493200489395e-05, 1], [0.00038434174489512487, 1], [0.03620203626427624, 4], [0.006151213524774615, 1], [0.10464360514664141, 1], [0.024287545030310203, 2], [0.002397452582580923, 4], [0.0029798614114114204, 2], [0.007069947162951918, 3], [0.023631179686733846, 15], [0.10409074654205534, 15], [0.038583418375011516, 4], [0.00958431843234508, 11], [0.001860035111909061, 3], [0.03235198717377325, 8], [0.01213832946738842, 10], [0.0006897901934662374, 6], [0.003814216966707177, 12], [0.01496760133646955, 6], [0.0005214635712082143, 8], [0.00016091073741024054, 3], [0.0004565757082000335, 4], [0.005020566492507324, 8], [0.014016940071325139, 5], [0.025628706154433217, 10], [0.0006554982776589027, 5], [0.016985270678063977, 3], [0.02695709497907234, 16], [0.054318484110369485, 22], [0.01714973890321185, 4], [0.0027647860375378595, 5], [0.0006104212512141734, 1], [0.02614371708263542, 25], [0.017284937450689635, 6], [0.057216918628908514, 3], [0.03372670786828489, 2], [0.016107155667551613, 8], [0.017998495648289155, 4], [0.07894598329144668, 5], [0.0029680458007292415, 2], [0.05931580718540932, 5], [0.002323504035022596, 5], [0.02540012215309734, 13], [0.08376321552244681, 5], [0.009719461315728964, 3], [0.042538270674325036, 9], [0.09761957296238162, 13], [0.010336179800747365, 1], [0.011552629820553408, 1], [0.013957719374779003, 1], [0.06489991660408412, 6], [0.003063678566078768, 9], [0.002809117404072752, 2], [0.0022970403682262964, 1], [0.001193286012106609, 2], [0.01936797430898275, 8], [0.0034441197452258726, 6], [0.018086163217333927, 5], [1.793143228945907e-05, 2], [0.07941309519998878, 5], [0.00044176611362733905, 3], [0.0008029021910761263, 3], [0.009349757426837607, 1], [0.0025846846976324807, 8], [0.010434220636918167, 3], [0.00020352272716469283, 6], [9.991536208458391e-05, 1], [4.289367367311012e-05, 1], [0.005258495127198689, 3], [0.039091806530419534, 5], [0.0027616607011478785, 3], [0.0007650603515614347, 5], [0.044505490456909026, 3], [0.005867297520955751, 8], [0.011348939996113762, 10], [0.008516993855153808, 1], [0.0001954971041452992, 2], [0.1331199698383146, 15], [0.009900478969530977, 5], [0.0002663882318495032, 1], [0.0022457220795759833, 1], [0.00849491132690702, 5], [0.001326557688270065, 1], [0.13437954154281231, 3], [0.039020158317817466, 3], [0.008123573673867382, 2], [0.009926455850189721, 5], [0.02324775013838488, 3], [0.19249475102807967, 7], [0.10397128863744626, 7], [0.0011264309387660218, 1], [0.143443143210623, 1], [0.0032655463064304364, 1], [0.004227909307714359, 8], [0.009338265525366395, 2], [0.002158129729672938, 2], [0.0021543087193780486, 2], [6.077940963861979e-05, 1], [0.0029521230134515308, 3], [2.2974151578905336e-05, 1], [4.4726401282559934e-05, 2], [0.0022490483704662575, 1], [2.003361478248441e-05, 2], [0.006567179355917623, 1], [0.002764239406413777, 1], [0.013157099739339656, 4], [0.04023534998381993, 2], [0.0014235819548785408, 1], [0.006087993254884278, 5], [0.0017234101436113512, 1], [0.0016549120359283132, 2], [0.0015002479635207171, 1], [0.0029100850714670556, 1], [0.0856950549403886, 3], [0.317754989203364, 3], [0.0005503222065739007, 1], [0.002011172348473433, 1], [0.0037494412204418254, 2], [0.00766019079219217, 3], [0.00020896377896775157, 1], [0.005455593354382382, 1], [0.0012470360124886162, 1], [0.016218391919714508, 1], [0.001755635460722842, 1], [0.028102786230691647, 2], [0.0011190897214131605, 1], [0.0007445423727580365, 2], [8.911089536693793e-05, 1], [0.0012674558019345583, 1], [0.17459305075844642, 1], [0.009234003443038043, 2], [0.00041629686293586965, 1], [0.00012955991358949828, 1], [0.02779545221065526, 1], [2.2295776367454407e-05, 1], [0.018024249776339325, 4], [0.00017192614500305097, 1], [0.06366801066480168, 2], [0.05816061977081733, 1], [0.01695245471908158, 2], [0.000756058700837993, 1], [0.023171998504464823, 1], [0.5411902751987046, 1], [0.00027592401810164175, 1], [0.01811525713328922, 1], [0.006089225919966894, 3], [0.06759779453400001, 6], [0.06988777825145437, 3], [0.0028540222741539646, 3], [0.00039661510123109925, 1], [0.03726597092192286, 2], [0.0026560227033250515, 1], [0.08257427254566187, 1], [0.009672593152504473, 4], [0.05769565040724385, 2], [0.0016920069370669661, 3], [0.0011922650738384732, 2], [0.00536548915167646, 2], [0.11500039861447153, 5], [0.0001445238635229664, 1], [0.10075201067722091, 3], [0.0004866026276935994, 1], [0.0023740495327760234, 1], [0.0921168877823896, 10], [0.0025911196354374533, 5], [0.08974113403977184, 3], [0.001113407679586744, 5], [0.010123208744345255, 10], [0.025465240911061008, 1], [0.0012759640875960802, 1], [0.0018688739513789399, 1], [0.0005074250583750723, 2], [0.0012992317145849636, 1], [0.0006000840639912357, 1], [0.030685963169554187, 4], [0.3230268544205335, 1], [0.018656879742817347, 6], [0.49374627461317955, 6], [0.018854960561092787, 2], [0.40579598696856434, 4], [0.0018627277741825033, 1], [0.0048937343182633005, 1], [0.021467271319988393, 10], [0.01962273029648474, 5], [0.0018524302423401802, 1], [0.12091917830942694, 6], [0.012080506164132537, 4], [0.013647123639287804, 3], [0.012730748737835649, 1], [0.002257130592864468, 6], [0.014247436250089533, 4], [2.520449711741065e-05, 1], [0.08796765061498675, 2], [0.003958791455760764, 1], [0.032529080363570106, 2], [0.04320915663029671, 4], [0.04319148874802043, 1], [7.208245743208362e-05, 1], [0.0470225516593757, 1], [0.06903210005990616, 4], [0.022557182948500596, 13], [0.015210124619622203, 2], [0.02925609467357163, 1], [0.015314220167190848, 7], [0.027838329490389814, 4], [0.07772292563258838, 1], [0.0032644828691516564, 2], [0.01205192756610701, 3], [0.002983333559346503, 1], [0.022810982921185746, 2], [7.45461935403248e-05, 1], [0.129359085688217, 4], [0.030553201089937705, 3], [0.00035724217484452527, 2], [0.011706399585016897, 2], [0.01285954847160982, 2], [0.0013394629857464012, 1], [0.001981998302130409, 2], [0.028276464994880218, 2], [0.021119110749323423, 13], [0.010036770569791043, 5], [0.003103377476246772, 2], [0.10116080485780692, 8], [1.4416573333610607e-05, 2], [0.024233009581952306, 6], [7.60699876168771e-06, 1], [0.02066269941428902, 4], [0.009003179908149098, 1], [0.002176024050524831, 8], [0.01718389700951872, 5], [8.389779092773471e-05, 2], [0.13300447820659206, 2], [0.005994753630054677, 1], [0.023069685125204503, 3], [0.06739059932733789, 6], [0.02316445817878316, 2], [0.0001293448256232685, 1], [0.025224225562891337, 2], [0.04814437722196376, 6], [0.02811944509584644, 18], [0.016769296468970005, 2], [0.04430217699151655, 1], [0.017756921714897365, 11], [0.03844575354473607, 6], [0.10192628653945639, 1], [0.004846937352232991, 3], [0.0006390654360246338, 2], [0.028280162823741056, 4], [0.007264510454830341, 1], [0.03375720374348239, 2], [0.00014163043935298575, 3], [0.0794867223569704, 5], [0.04739094071309142, 4], [0.004852882556160774, 3], [0.018382485161790432, 2], [0.03063147318327079, 3], [0.00237714155472202, 2], [0.0036658962903199518, 2], [0.01646034280013771, 2], [0.018575950279555917, 11], [0.011098220998866056, 11], [0.01132595599000764, 4], [0.007206096728869834, 4], [0.0001711963783472404, 3], [0.08557423684179664, 3], [0.0013790413512063655, 8], [0.001188499351318843, 5], [0.006030660029018499, 4], [0.013238305254320588, 9], [0.005837146796137718, 6], [0.0009349934486837768, 10], [8.597667019319064e-05, 2], [5.113440968856651e-06, 1], [0.006662494015236903, 5], [0.0452309183222275, 4], [0.005179495377481208, 5], [0.0009899364850185978, 4], [0.013590566652149985, 4], [0.008902395704256608, 9], [0.029305272718227037, 14], [0.0030254378297738726, 4], [0.0009420084619425668, 3], [0.17101481942846095, 19], [0.05276602169560177, 5], [0.001024044153408338, 1], [0.004629490550828175, 2], [0.003919392596738981, 2], [0.0011497553201589789, 1], [0.0027880652479545507, 2], [0.0706860206681599, 3], [0.0035281595014336363, 7], [0.014598042317098662, 6], [0.019584298461426335, 1], [0.006708784189782485, 2], [0.25350626006111326, 11], [0.0396415194073847, 9], [0.002067645751392831, 3], [0.0006168216639632404, 1], [0.009194864481491555, 4], [0.008706420290339734, 8], [0.0025908740928254383, 1], [0.0005321918243851599, 2], [0.0011178935405602424, 1], [0.0019422892241316091, 4], [0.015666811651674974, 2], [0.006023915075291167, 3], [0.010773163607243367, 7], [0.026451753128534233, 3], [0.0007017106767136131, 4], [0.0001319695467991299, 1], [0.004094612129289624, 3], [0.1859532925218047, 3], [0.0005339933369842734, 2], [0.012073270897450606, 5], [0.03536399289162771, 5], [0.1963202418834979, 7], [0.00021463485149102068, 6], [0.00036786992604241983, 1], [0.008068004270469884, 4], [0.033845722173953124, 7], [0.0005165631504570875, 1], [0.12954377074866122, 7], [3.7852191188917e-05, 1], [0.00029469208754658943, 1], [0.04454638673444952, 11], [0.010189595173996861, 9], [0.009326695418507907, 3], [0.001102882513835369, 6], [0.04200299734798803, 12], [0.11620035620428022, 2], [0.0005152775056960021, 1], [0.26276225937815356, 1], [0.000913660094521962, 1], [0.002101241139189686, 1], [0.13700850623184604, 10], [0.034947557914670385, 2], [0.04318933703780107, 8], [0.23218504227764514, 7], [0.01409614243803043, 1], [0.06272599041115695, 3], [0.0013962094538931872, 4], [0.0028384478679909565, 1], [0.002444335385833053, 2], [0.029335618699125487, 4], [0.0001712978265072415, 2], [7.78307860312968e-05, 1], [2.287872678041618e-05, 1], [0.00044207958713269154, 1], [0.0013960021336306006, 1], [0.008194140737592177, 2], [4.6771041800978846e-05, 2], [0.00022514027577683459, 2], [0.03380258469180904, 3], [0.0007649294492756482, 1], [0.004367593819015469, 2], [0.0002758107610941304, 1], [0.0010919366016138912, 1], [0.04528517717681823, 2], [7.897619488916195e-05, 1], [0.0009505744232291341, 1], [0.007117488293604497, 2], [0.06646576348860139, 7], [0.004987648762762588, 14], [0.001772627631420962, 4], [0.004454451747695948, 2], [0.0020649085547029557, 2], [4.4941634342552006e-05, 2], [0.02602387872866728, 3], [4.655507019452666e-05, 1], [0.0014916712694811652, 2], [0.002440001860894782, 7], [7.795171289163067e-05, 3], [0.00013496706612628782, 2], [0.0014943930598190374, 2], [0.0035410897067357254, 4], [0.009067483453067128, 5], [0.008507804596987446, 4], [0.0010872385656716481, 2], [0.009719577192209708, 6], [0.0008611422584511653, 5], [0.0019999647826307366, 3], [0.005104102464775954, 10], [0.0007073462818969494, 1], [0.0014866058345972231, 1], [0.013238978884264925, 3], [0.006055192351712487, 5], [0.008320450068844106, 3], [0.0003996272610071987, 2], [0.001285108116500692, 1], [0.00015732912832285811, 1], [0.0007310009490117726, 1], [0.00784740371226557, 2], [0.0017450263241226714, 1], [0.05195412687937216, 3], [0.1305524489297769, 5], [0.011725679031409142, 2], [0.010496591146245524, 4], [0.0003492250662475714, 1], [0.09057916662158522, 11], [0.02933558845863894, 26], [0.03546904045540667, 52], [0.013572380555564553, 13], [0.006466171543663413, 18], [0.120259993042822, 16], [0.02293788279757891, 12], [0.0049551555319768195, 11], [0.0032207195849153474, 11], [0.07620807459263565, 12], [0.0676083352030702, 24], [0.014534222338314138, 10], [0.01942285223911917, 38], [0.006747205012907594, 10], [0.0038802008495979943, 10], [0.012537858279868997, 15], [0.03098558572811056, 9], [0.014401200966141921, 17], [0.016208528085662127, 19], [0.011530942294616132, 7], [0.05469807810704396, 36], [0.014827222260462515, 37], [0.042423787092782286, 11], [0.003913308475184135, 16], [0.0003700739528437033, 1], [0.08433224006986804, 43], [0.041464987938670796, 11], [0.0069312032435086554, 4], [0.0018351721249439748, 3], [0.007610008584373749, 1], [0.03864466914933762, 10], [0.05004192260183942, 9], [0.013943896679176766, 9], [0.01637952179866252, 9], [0.033716532885069816, 9], [0.012506309610114499, 9], [0.014253421453211313, 17], [0.00012716952552789505, 1], [0.0449488638151668, 12], [0.06630749055320409, 7], [0.11136075571862013, 30], [0.06727982181650492, 16], [0.004098546274359094, 2], [0.006057511639432772, 5], [0.011521148661550441, 6], [0.0409737925371304, 8], [0.024340467045251873, 18], [0.14398613407447539, 8], [0.006938458181708586, 6], [0.0903130722741197, 8], [0.0037240145952828567, 3], [0.021467271319988393, 10], [0.01962273029648474, 5], [0.0018524302423401802, 1], [0.12091917830942694, 6], [0.012080506164132537, 4], [0.013647123639287804, 3], [0.012730748737835649, 1], [0.002257130592864468, 6], [0.014247436250089533, 4], [2.520449711741065e-05, 1], [0.08796765061498675, 2], [0.003958791455760764, 1], [0.032529080363570106, 2], [0.04320915663029671, 4], [0.04319148874802043, 1], [7.208245743208362e-05, 1], [0.0470225516593757, 1], [0.06903210005990616, 4], [0.022557182948500596, 13], [0.015210124619622203, 2], [0.02925609467357163, 1], [0.015314220167190848, 7], [0.027838329490389814, 4], [0.07772292563258838, 1], [0.0032644828691516564, 2], [0.01205192756610701, 3], [0.002983333559346503, 1], [0.022810982921185746, 2], [7.45461935403248e-05, 1], [0.129359085688217, 4], [0.030553201089937705, 3], [0.00035724217484452527, 2], [0.011706399585016897, 2], [0.01285954847160982, 2], [0.0013394629857464012, 1], [0.001981998302130409, 2], [0.028276464994880218, 2], [0.021119110749323423, 13], [0.010036770569791043, 5], [0.003103377476246772, 2], [0.10116080485780692, 8], [1.4416573333610607e-05, 2], [0.024233009581952306, 6], [7.60699876168771e-06, 1], [0.02066269941428902, 4], [0.009003179908149098, 1], [0.002176024050524831, 8], [0.01718389700951872, 5], [8.389779092773471e-05, 2], [0.13300447820659206, 2], [0.005994753630054677, 1], [0.023069685125204503, 3], [0.06739059932733789, 6], [0.02316445817878316, 2], [0.0001293448256232685, 1], [0.025224225562891337, 2], [0.04814437722196376, 6], [0.02811944509584644, 18], [0.016769296468970005, 2], [0.04430217699151655, 1], [0.017756921714897365, 11], [0.03844575354473607, 6], [0.10192628653945639, 1], [0.004846937352232991, 3], [0.0006390654360246338, 2], [0.028280162823741056, 4], [0.007264510454830341, 1], [0.03375720374348239, 2], [0.00014163043935298575, 3], [0.0794867223569704, 5], [0.04739094071309142, 4], [0.004852882556160774, 3], [0.018382485161790432, 2], [0.03063147318327079, 3], [0.00237714155472202, 2], [0.0036658962903199518, 2], [0.01646034280013771, 2], [0.007579926670233171, 3], [0.00021814192743548874, 1], [0.005359567668369229, 1], [0.001225086523074026, 1], [0.01593292669000311, 1], [0.001724733945790556, 1], [0.029321699879024395, 2], [0.001168242601699814, 1], [0.0007587088672463653, 2], [9.302484175425401e-05, 1], [0.0013231252465814485, 1], [0.17748544814941167, 1], [0.009340373949197914, 2], [0.0004345815361627464, 1], [0.0001352504697627532, 1], [0.027306215349841588, 1], [2.32750558708919e-05, 1], [0.018189135214443396, 4], [0.0001627544184136332, 1], [0.0627443830191071, 2], [0.05912413821643276, 1], [0.016648748489730875, 2], [0.0007157253141415519, 1], [0.022764140567087657, 1], [0.5316646078580738, 1], [0.00028804320744852985, 1], [0.0034327611362075724, 3], [0.008887111296872018, 6], [0.004246601953666606, 4], [0.10140299752952849, 5], [4.725123307691616e-05, 1], [6.52156003052229e-05, 2], [0.004808769605947306, 1], [6.072282423974208e-05, 1], [0.009538773027128133, 6], [0.0002054310163361565, 2], [0.00043651397318706395, 1], [0.003791517371482697, 7], [0.0013054850501628174, 1], [0.0236873626414631, 2], [0.001079519265004597, 1], [0.005356296570276511, 1], [0.004604194748740202, 2], [0.00540689294044829, 6], [0.0002269551878713202, 3], [0.031696663223432286, 2], [0.0005092832110674834, 1], [0.0035170144289508754, 8], [0.004250321955137248, 3], [0.007198770441443575, 2], [0.000348799370858444, 1], [0.013090331085086383, 2], [0.004894948858676925, 3], [0.0002081716424916488, 2], [0.27294451049290036, 1], [0.03456007855236767, 4], [0.02670925271832507, 4], [0.00801011020354474, 2], [0.00978041147689344, 1], [0.0095531228283865, 2], [0.0008082371647449264, 3], [0.006294752583167451, 2], [0.009980211618110682, 1], [0.0033094421062762744, 2], [0.010412667172328739, 4], [0.013532062929617023, 7], [0.0054357922312174055, 13], [0.01661179374656386, 15], [0.0005844790913728913, 5], [0.003490957731618479, 3], [0.011936988567060578, 8], [0.00021497997613318084, 5], [0.0011248276437437036, 5], [0.043477088944638274, 5], [0.0010678154612322923, 9], [0.0015898355239431679, 4], [0.00033788475039894523, 9], [0.0002574387175460593, 2], [0.0001680908635152975, 4], [0.0024049353536877856, 4], [0.003235888311794606, 3], [0.007561268839797785, 1], [0.0012718463661263132, 3], [0.008584556550265778, 3], [0.004388451404408762, 7], [0.017500666845217262, 18], [0.016998078248682602, 5], [0.0004922275948002922, 2], [0.011576704413259073, 18], [0.00879942311104867, 7], [0.0045365852252998076, 1], [0.021050980055322775, 3], [0.0005130583834163803, 1], [0.0006827673457295744, 4], [0.01572150564914714, 2], [0.080957360959902, 6], [0.007704785599968954, 7], [0.015013023809227111, 2], [0.0017898852934941794, 4], [0.0003871598127872691, 4], [0.019633004832890048, 3], [0.017808275682084065, 5], [0.01924165578075901, 17], [0.02528559477749525, 7], [0.0007547357389582124, 2], [0.02697351201205507, 5], [0.03351396105220085, 6], [0.0023895507386024447, 5], [0.0011335089133729629, 2], [0.0005153055466642729, 1], [0.012868134076453474, 3], [0.01852515175150626, 2], [0.00017334883018213214, 2], [5.610228829933781e-05, 2], [0.03660140869756466, 2], [0.0002978289952903934, 1], [0.0065515335801957075, 3], [0.016286517823509546, 2], [0.005114866776071062, 3], [0.00010602242693803708, 1], [0.0018284456649658915, 2], [0.0008087603464058297, 3], [1.9478533052556206e-05, 1], [0.00959507946809053, 3], [0.0013900756554485003, 2], [1.2258193216531286e-05, 1], [0.007526878577158394, 3], [0.003499678557952038, 3], [0.001760594936505943, 1], [0.002923653873349638, 2], [0.0013780392005635547, 2], [0.00041464566587850305, 2], [0.18932029451728333, 1], [0.0014796536630105165, 1], [0.047660212772014335, 3], [0.0004851611330513422, 1], [0.015128237479068458, 1], [0.0005086662570325088, 3], [0.13071773768505268, 1], [0.007384278681669921, 3], [0.0012446224305847433, 7], [0.014920879565237124, 5], [0.06400800044919981, 8], [0.010417338218554763, 6], [0.008277104948568963, 1], [0.012536482401580739, 3], [0.0068681426860985615, 4], [0.0007895559847911975, 4], [0.007179520457078127, 3], [0.0013823945409497586, 4], [0.051102453508425814, 5], [7.071001993085248e-05, 3], [0.0026529588534098983, 3], [1.0087990135553017e-05, 1], [0.0015332367685366713, 6], [0.04758462930221743, 3], [0.08164140323436778, 3], [0.0002398230915562802, 3], [0.00023413462661486548, 2], [0.008350872636062935, 8], [0.00410662182719637, 12], [0.00014823511628254222, 3], [0.0003533870015249525, 1], [0.011810318337620996, 8], [0.029149389809647198, 2], [0.0005132083841728198, 2], [0.00932273108031603, 2], [0.0022790627614933715, 2], [0.0011411474349007358, 1], [0.00027349900206924356, 1], [0.009482945301510849, 3], [0.008928236717449923, 5], [0.30049755510890425, 4], [0.0002365776439915753, 1], [0.008765484913408367, 7], [0.28231076749053496, 8], [0.0638703485543465, 3], [0.0010138523921825145, 6], [0.007552524700941362, 4], [0.004127247105685647, 6], [0.005065195845464083, 12], [0.03866038419943152, 20], [0.10753118035205407, 25], [0.003362815875349419, 15], [0.0012168710368931181, 5], [0.025069189224173602, 10], [0.004676185563688285, 14], [0.021942998663310707, 9], [0.08728145783675507, 13], [0.001067405325794661, 12], [0.013051409032988459, 10], [0.0010712700809435898, 15], [0.00031332972588038525, 6], [0.0006919455190372288, 8], [0.00675840238321991, 11], [0.009533719018575665, 7], [0.01754393482124026, 13], [0.0014359639066597416, 4], [0.004004213810825478, 7], [0.02631086203158952, 20], [0.012764177666839365, 24], [0.011466831346000753, 7], [0.0008222221672142133, 6], [0.0006861347162626202, 2], [0.012148126174395759, 27], [0.008830505292492184, 6], [0.005745837583579726, 2], [0.0007386264725542616, 4], [0.016385655730013778, 3], [0.08918119763882663, 7], [0.010111286029383295, 3], [0.014602409120604572, 2], [0.002395264874901074, 5], [0.011880376568044061, 15], [0.050777070781014774, 7], [0.14369127095370424, 4], [0.07222227155224183, 33], [0.12312745739227458, 21], [0.0045340488433337, 3], [0.02156977971093313, 3], [0.05962734773537284, 8], [0.002849485110380241, 10], [0.01482241125911694, 2], [0.0034855494948344144, 4], [0.004798464323953092, 1], [0.008124513932928597, 5], [0.0028381241750014335, 5], [0.0041078612727150484, 9], [0.040798298997769135, 16], [0.08951940194043545, 21], [0.0009786349182366084, 9], [0.001336862358144116, 5], [0.010816558509764911, 7], [0.002693682952069061, 11], [0.02259561485964379, 9], [0.059105574874736756, 11], [0.0005772125132401057, 10], [0.002500602691677304, 9], [0.0008171153325875189, 15], [0.00036527851125196174, 5], [0.0007725729248492092, 7], [0.005147432995842109, 8], [0.00957306434226869, 5], [0.00277852269133806, 8], [0.0014698349557380078, 3], [0.0039236224537943, 7], [0.020057906618133926, 15], [0.012528343896964722, 18], [0.009424942762702112, 7], [0.00045624588501144096, 5], [0.001057446525909874, 1], [0.005860521695597443, 22], [0.007278689459092788, 7], [0.00011544078619132169, 1], [0.004313443748975564, 2], [0.000393895981478689, 2], [0.017426523052310034, 2], [0.07936705660743423, 6], [0.005937111416200335, 4], [0.016073873347384204, 2], [0.0020635318746529165, 5], [0.0022569213180028596, 9], [0.025635654288509405, 6], [0.13494816888841457, 5], [0.053126217717851414, 29], [0.08887875383476454, 15], [0.003985305768254043, 3], [0.012880256644220437, 3], [0.048098472682064596, 7], [0.0018621723953308827, 8], [0.001535787179129236, 1], [0.0026547472244921773, 3], [0.0047223440222541975, 1], [0.007553769175958527, 5], [0.100994829028195, 4], [0.004361162722008971, 4], [0.19757560233130775, 1], [0.0009853377865316417, 2], [0.00415615685233074, 3], [0.012499495459479936, 1], [6.954529673818222e-05, 1], [0.00016308469743377853, 1], [0.0074813284138913255, 1], [0.002515968938579539, 3], [0.06058086702220872, 2], [3.779051478654221e-05, 1], [0.0028530173492203933, 1], [0.00019322276459031256, 1], [0.003148201036663383, 3], [0.020775644349031067, 2], [0.0006529150421001064, 3], [0.004961807986355549, 3], [0.15597953103591186, 3], [6.9689642729751455e-06, 1], [0.03536536052767807, 3], [0.003920684892460023, 1], [0.0014731626826816023, 2], [0.02952168510737043, 1], [0.013850099803960602, 2], [0.038435825989405044, 1], [5.918511479551352e-05, 1], [0.18253615828719663, 1], [0.02250968065579002, 1], [0.1485039064562506, 2], [0.009438188448585022, 1], [0.00018834570058046788, 2], [0.00680214325312707, 1], [0.000636704976358535, 2], [0.0004526965562362466, 4], [0.006189246207583112, 2], [0.00036899602412244207, 2], [0.04815485559076387, 2], [0.0011950550059239792, 2], [0.0009458298553143182, 2], [0.002515453667074016, 4], [0.01069943430795394, 1], [0.007278766193772464, 1], [0.0015628996084464985, 2], [0.0008486353441325539, 1], [0.007261761841899434, 4], [0.00031550573832510905, 3], [0.003998151966008635, 1], [0.013642628906374722, 1], [0.013571989186490318, 1], [0.0012507184932790648, 2], [0.0063923206117124, 1], [0.006230622475842027, 2], [0.009288294544699366, 2], [0.0010350119964770235, 1], [7.03589453351341e-05, 1], [0.00016136419212234513, 1], [0.02079406670956828, 3], [0.018129898882779015, 2], [0.0075170747837198905, 1], [0.012016640752458055, 1], [0.01996614990666601, 1], [0.002847913267885927, 1], [0.03605389791956096, 1], [0.001572155676280925, 1], [0.000195117620400119, 2], [0.003041418088042553, 2], [0.0010854493375973778, 1], [0.00032604987231411853, 1], [0.010139029012109432, 4], [0.0003735287710615976, 1], [0.0072602764699989325, 1], [0.01630477154313436, 2], [0.031883835747259254, 2], [0.002782428692362829, 1], [0.05506419804340063, 1], [0.012696562774214654, 6], [0.01095893356569388, 2], [0.0035755224998123506, 3], [0.0001737742070790879, 1], [0.006667198102479975, 1], [0.006932833446044015, 3], [0.001487549031588337, 2], [0.0010390505229890114, 2], [0.0008214816988026484, 1], [0.0001751547035567037, 1], [0.0003483161875073263, 2], [0.015401788535485093, 3], [0.021755142812253398, 2], [0.011417882589147707, 2], [0.0005949571429844857, 1], [0.005258240996326158, 2], [0.0011502929610843155, 1], [0.00016798464689534318, 1], [0.0360253150060324, 2], [0.030342984829073893, 1], [0.0023236961706808792, 3], [0.243921969041657, 2], [0.021106711406193236, 5], [0.01984723464968602, 2], [0.005253151462315481, 1], [0.0004923935200746271, 1], [0.004615512276389608, 1], [0.033400192937426076, 1], [0.027664072371357703, 7], [0.0063684863452923395, 4], [0.005610655236595596, 9], [0.06388609292646696, 5], [0.0027746302163402263, 3], [0.006757567896382668, 5], [0.0707263002820368, 6], [0.0008648342443737774, 3], [0.011929705203014798, 1], [0.07909546132624609, 6], [0.0008725563929167885, 4], [0.009287973007401829, 5], [0.0013326295079776197, 8], [0.0010337167314060575, 2], [0.0013409964331230666, 4], [0.004784524701338859, 4], [0.0052458631976455145, 3], [0.007408321552105768, 6], [0.000537434303659441, 2], [0.0009827283324026815, 2], [0.10643031181438678, 10], [0.0018949469256868718, 9], [0.005907432766063373, 2], [0.00030800332282659044, 3], [0.011829725733335239, 3], [0.006039511697227774, 9], [0.00943117219304018, 2], [0.0016726272559001022, 1], [6.109334009539754e-05, 1], [0.007457162078869855, 3], [0.008490448408192908, 2], [0.000955497327829619, 3], [0.00017123539653482583, 1], [0.00016200171605477377, 2], [0.0006359320755139261, 4], [0.004818680551933132, 3], [0.03764237439896367, 4], [0.014522633473458472, 3], [0.206943065684131, 2], [0.008318992821335662, 4], [0.0016636658758580542, 1], [0.04434375342658635, 3], [0.0016958224589129515, 3], [0.006833745865227753, 2], [0.010800473197500236, 3], [0.0006081133072378689, 3], [0.0015081878813862988, 4], [1.8398206693980198e-05, 1], [0.03753149010879493, 1], [0.00037073018533518226, 1], [8.891708885277967e-06, 1], [0.00036179934949466086, 2], [0.0033667977740035825, 9], [1.769631234807491e-05, 1], [0.0009419309070951039, 1], [0.024063703567768838, 7], [0.0015909343395760771, 4], [0.008364837677428677, 8], [0.027762891818720676, 4], [0.0006898160631295048, 4], [0.07709835165050341, 2], [0.009894193827215583, 2], [0.00623603701985247, 2], [0.001016410382511484, 2], [0.014947064835594454, 2], [0.0005575285563744881, 1], [0.0025802899699108013, 1], [0.0017951079479071293, 2], [1.8489065849333306e-05, 1], [0.0004900182389608064, 1], [0.010843020184988611, 3], [0.15156444609388484, 8], [0.19762239926778058, 8], [0.047719161868538404, 2], [0.005616109220451811, 1], [0.06061939030555339, 1], [0.001337772457855069, 2], [0.0004970785908593964, 1], [0.00043500842771997204, 1], [2.1003925788800485e-05, 1], [0.0010911995175756487, 2], [3.949644314020104e-05, 1], [0.002606424297009482, 1], [0.0006531069637033469, 2], [0.010302363614240357, 2], [0.03429520241021874, 1], [0.00036689426958503543, 1], [0.07560288768146997, 1], [0.00047159571501733944, 1], [0.025805599788210922, 1], [0.09961048597871851, 1], [0.009226060422818162, 1], [0.02227266456246596, 6], [0.01158077185920178, 8], [0.022470402134416916, 1], [0.0007294495275465231, 4], [0.0005747726246652455, 4], [0.05999727464796766, 3], [0.21574152955032072, 2], [3.189715174307746e-06, 1], [0.0012576161156284476, 6], [0.23231163470315958, 5], [0.007063321740919566, 6], [0.0042355684259676556, 4], [0.008186563976957136, 4], [0.00425939497684604, 3], [0.003195049738844165, 2], [0.1516375542079701, 10], [0.0032384029142393544, 5], [0.00020100298526128796, 1], [0.01457948765739254, 6], [0.008057600921674854, 11], [0.01725426690113241, 2], [0.0018564506656421314, 3], [0.0087369040959571, 8], [0.050671762921195955, 4], [0.0008322309739537596, 1], [0.0005687970484478239, 3], [0.0003243308871511528, 1], [0.05454885819390786, 2], [0.00540527192578315, 1], [0.1108143229412968, 4], [0.025440390812823274, 2], [0.006530036373395279, 1], [0.012115055803872631, 2], [0.05160899726570811, 4], [0.03430912583135468, 2], [0.005557671951592089, 3], [0.003724191166979089, 3], [0.019305175125796846, 2], [0.0011566396151845386, 1], [0.005778504740734146, 3], [0.003370689533982785, 3], [0.43004982863660707, 4], [0.00016415208627532617, 1], [0.006940665969484222, 2], [0.001498473410168197, 5], [0.001249583066984271, 3], [0.004922216826624945, 2], [0.0010859025557178824, 1], [0.003855748463697733, 2], [0.00012775420793146493, 4], [3.964003897802883e-05, 2], [0.000507729298367131, 2], [0.001167000386247389, 1], [0.005367695428028935, 2], [0.013389024200771949, 5], [4.3394485061223716e-05, 1], [0.0012611117137356638, 2], [0.0009428338425232529, 4], [0.0006791684349755297, 1], [0.0035617473629971494, 1], [0.0009974957600271288, 1], [0.0006467794391792788, 1], [0.00021502466508753116, 1], [0.0004372902062189374, 3], [0.027922652913219156, 2], [0.03040015901066314, 1], [0.13756031018867287, 4], [0.016050314238075028, 4], [0.012487288947674244, 4], [0.0008788655756349167, 3], [0.023841709422156153, 3], [0.001080292626562509, 6], [0.0015424415826422943, 6], [0.008730165601155936, 5], [0.00022248758631681617, 5], [8.450848741059085e-05, 2], [0.0006021218216156347, 1], [0.0002676767491049804, 3], [4.733310910140062e-05, 2], [0.0001804812184803278, 2], [9.266824723245752e-05, 1], [0.00024230025614360048, 4], [0.04050338744335238, 1], [0.0014859987270005445, 1], [0.0004476345006970522, 4], [0.0075412642240052005, 1], [0.005076292634417443, 1], [0.006076907837534077, 5], [0.000611991418029644, 1], [0.024428547457080375, 10], [0.006613744952107496, 7], [0.0020741517448012517, 2], [0.003411495364858529, 2], [0.0034348821439514387, 8], [0.005161839515026499, 3], [0.00412304177664374, 2], [0.004825622259430722, 1], [0.006012501445656738, 3], [0.0037322970495593027, 2], [0.009262241857381887, 2], [0.001722148268443206, 1], [0.00017464472116785192, 1], [0.005943866622576041, 3], [0.0027908614524094445, 1], [0.0013983699482288756, 5], [0.01796881315593434, 5], [0.0014192361545652162, 1], [0.00518664970433468, 1], [0.00024581161323980623, 2], [0.019396329126056117, 2], [0.0005638447192898961, 1], [0.01965312679153338, 4], [0.0011332151179901653, 5], [0.001183946870819483, 2], [0.0023024782171190096, 4], [0.0003684704113035297, 2], [0.021038543182270518, 3], [0.06978084063307297, 3], [0.00070735821589855, 2], [0.008491939247901927, 2], [0.0003946683517871014, 4], [0.06502412331009258, 1], [0.00027881621993543644, 3], [0.0002649812825282398, 2], [0.0025665815240013042, 2], [0.00013432362645142602, 1], [0.004582943443597749, 4], [0.041225990430798685, 4], [0.0008076084486483403, 1], [0.001356049470304888, 1], [0.019381308521116112, 8], [0.013626319828452624, 10], [0.0001823622916566286, 1], [0.00205818519438328, 1], [0.017641767266146628, 6], [0.014752180292031713, 2], [0.00047627675462934646, 1], [0.00021970378712335523, 1], [0.15549799127470398, 1], [0.006769527136891296, 3], [0.01814581466421832, 2], [0.004826688815969333, 2], [0.0014737845550532337, 1], [0.04172867433505132, 4], [0.0007726195913032315, 1], [0.030918384986763463, 2], [0.011994788774290265, 4], [0.000762807348965181, 1], [0.0003293011793612462, 1], [0.023102774394009054, 1], [0.011655755223675643, 2], [0.00018501520246354307, 1], [0.01322563035705734, 1], [0.00338196973447663, 2], [0.030874213361457133, 23], [0.019731726834995654, 20], [0.0018310981469404984, 4], [0.0018242983053740835, 14], [0.0009407831653977341, 5], [0.019695861646968457, 14], [0.03298582159819863, 9], [0.003324832744050065, 9], [0.045523250889748276, 19], [0.03228455928495903, 6], [0.00039357207722177576, 10], [0.002108150444478896, 4], [0.002048464856620354, 7], [0.0291385240357388, 9], [0.04535295013769089, 10], [0.019546956914072145, 6], [0.000303540835038263, 5], [0.053438533011059344, 4], [0.02935196382247116, 16], [0.15483736628225514, 34], [0.01287020142442456, 4], [0.002400054877646709, 5], [0.06316697067209269, 26], [0.16463350293619722, 10], [0.007671639146091404, 1], [0.002649276844772299, 3], [0.0017715968131452344, 1], [0.006248071871102906, 9], [0.002284931040834604, 3], [0.06572675881754615, 5], [0.00324061101688616, 3], [0.014109935782887561, 8], [0.00017100976178691885, 3], [0.08262558551691328, 20], [0.02015012606560122, 4], [0.04289137809035517, 2], [0.06256765932482275, 9], [0.17587017609480865, 10], [0.00243073195961337, 1], [0.008116666246363754, 3], [0.09174484304273789, 2], [0.0035260826003594026, 7], [0.0035653301380683257, 3], [0.00019014431110898452, 1], [0.0007471489299766064, 1], [0.005634566107434402, 6], [0.00045155609355107914, 1], [0.007706089063919613, 2], [0.012074244507622319, 6], [0.00016089735162240864, 1], [0.017311010054993983, 3], [0.26591129237805505, 2], [0.008766512304811385, 2], [0.00034990356256968695, 1], [0.002787807801294645, 5], [0.24952793466251771, 5], [0.0003962928905615324, 1], [0.009945120492239947, 2], [0.007374125610132988, 2], [0.06580267692439627, 2], [0.14139566646755303, 2], [0.00017491385999235647, 2], [0.01259838507928919, 5], [0.02151319111957813, 10], [0.008802765127312144, 2], [0.0009698199474911705, 1], [0.0859675419612582, 10], [0.05308804843721571, 2], [0.004031882488319953, 1], [0.0019720762434330425, 2], [0.0029897397940629542, 1], [0.157040396249284, 5], [0.005777212257734903, 1], [0.00047656364093760393, 2], [0.21683460355406944, 4], [0.06436843277197868, 5], [0.036586695597214225, 1], [0.028175508161667598, 2], [8.627261522015426e-05, 1], [0.0014812466310547728, 1], [0.0025789078265757203, 1], [0.008638925601222302, 2], [0.00031156751263468704, 2], [0.010629516157799753, 1], [0.0650659663419664, 2], [5.9268222164865954e-05, 1], [3.8024039850448e-05, 1], [0.011619012670366358, 1], [0.031296017370202496, 1], [0.008286587011244543, 1], [0.0006299544204787758, 1], [0.01111857645300117, 5], [0.00011027044602355597, 2], [0.0024359363178686234, 3], [0.0024180451767236992, 5], [0.0003661568472332646, 1], [0.08143019642661216, 3], [0.45784115528064984, 2], [0.012134475390613495, 2], [0.00048563233132431743, 1], [0.0031748729232324705, 5], [0.43277920021386995, 4], [0.0005500162356658506, 1], [0.01721619695931348, 2], [0.0007997559303373977, 3], [0.0008158194187913069, 2], [0.2453739299071724, 2], [8.913357047101558e-05, 2], [0.00630969050247804, 1], [0.0024143050072841284, 4], [0.0044615267865054905, 9], [0.019143686409888665, 2], [0.00011547917745064424, 1], [0.019228249956688766, 8], [0.08918746566742695, 1], [0.004519332242943842, 1], [0.01996750157169312, 3], [0.12974093787789065, 5], [0.03167745072217401, 1], [6.976122547204106e-05, 1], [0.3937692884516834, 3], [0.008320034511168277, 4], [0.001295932907667292, 2], [0.12672307529683285, 1], [0.00011973805282552714, 1], [0.008121930624896374, 1], [0.0022743689130859278, 3], [0.01372333172016643, 7], [0.5628769859493975, 18], [0.002584580209344885, 3], [0.005975522385233115, 7], [0.0012504160398640123, 3], [0.044171550153093084, 3], [0.0004761839499212259, 2], [0.012778515939927458, 1], [0.0017674894911819381, 1], [0.032436985823160194, 6], [0.002101690774172029, 9], [0.00046792802015802444, 1], [0.0005151851624840025, 1], [0.0005021133581460196, 2], [0.05190011250073512, 5], [0.0032701413332563065, 7], [0.001790789103117515, 1], [0.00284672164445358, 7], [0.030237549264018723, 9], [0.00434697192453228, 3], [8.275084101519432e-06, 1], [0.0061395422278097975, 4], [0.009906992402867423, 12], [0.01428186520295096, 4], [0.003873705886167795, 2], [0.0028714431968643417, 2], [0.001866442053927389, 2], [0.029529895383507913, 3], [0.002762662013384796, 2], [0.0041127017412813304, 1], [5.4727942770225765e-05, 1], [0.0015187960221909145, 1], [0.028475574821592645, 2], [0.0031727891831118214, 2], [0.0004949155192878531, 1], [0.008769755510650607, 1], [0.0043620606878304906, 6], [0.05916904656648909, 5], [0.005416339354974799, 7], [0.00280010867159923, 1], [0.004521665983640954, 2], [0.005634566107434402, 6], [0.00045155609355107914, 1], [0.007706089063919613, 2], [0.012074244507622319, 6], [0.00016089735162240864, 1], [0.017311010054993983, 3], [0.26591129237805505, 2], [0.008766512304811385, 2], [0.00034990356256968695, 1], [0.002787807801294645, 5], [0.24952793466251771, 5], [0.0003962928905615324, 1], [0.009945120492239947, 2], [0.007374125610132988, 2], [0.06580267692439627, 2], [0.14139566646755303, 2], [0.00017491385999235647, 2], [0.01259838507928919, 5], [0.02151319111957813, 10], [0.008802765127312144, 2], [0.0009698199474911705, 1], [0.0859675419612582, 10], [0.05308804843721571, 2], [0.004031882488319953, 1], [0.0019720762434330425, 2], [0.0029897397940629542, 1], [0.157040396249284, 5], [0.005777212257734903, 1], [0.00047656364093760393, 2], [0.21683460355406944, 4], [0.06436843277197868, 5], [0.036586695597214225, 1], [0.028175508161667598, 2], [8.627261522015426e-05, 1], [0.0014812466310547728, 1], [0.0025789078265757203, 1], [0.0004882111321141915, 1], [0.004113516513413475, 3], [0.007309272233803025, 2], [0.00034343110323098734, 1], [0.003712802776017964, 4], [0.00048566482001968976, 1], [0.0022601713046144717, 2], [0.0011472374614423311, 1], [0.006656051101993754, 3], [0.0002371533641841042, 1], [0.0120871735662142, 1], [0.0033040105481957783, 1], [0.06970473842636664, 2], [0.00494434122029746, 2], [0.045940006792072774, 2], [0.018058999014738755, 4], [0.05815280847284671, 6], [0.05091349822738575, 1], [0.0005406465601009913, 1], [0.04807556598759648, 4], [0.0016647708129720572, 1], [0.002152335137464656, 1], [0.32542772940407816, 3], [0.11784109029164849, 1], [0.001940130415907831, 4], [0.017573389768465605, 2], [0.001127009855581249, 1], [0.0744180402096298, 3], [0.05051109840741765, 1], [0.00035832070470854567, 1], [0.002053205790903603, 1], [0.010818648954335947, 3], [0.0005786898797807179, 1], [0.003965672890996789, 2], [0.0004192206899024072, 1], [9.582519508509228e-05, 1], [0.0012462595739890987, 1], [0.00013490717897259437, 1], [0.008104113263977197, 1], [0.002963510610352998, 1], [0.0036738751399358637, 1], [0.00010481246222270193, 1], [0.00038123962263963886, 1], [0.0013902264647686403, 1], [0.002135868253915974, 1], [0.007278219434086485, 4], [0.00884653155969981, 2], [0.004646331786289009, 1], [0.00011031311237492272, 1], [0.011251958553675103, 5], [0.038728532809215066, 2], [0.0017805911416869187, 1], [0.041586340073353774, 1], [0.00609901003371528, 1], [0.00684815203097812, 2], [0.02273039090830842, 2], [0.010505205121857927, 3], [0.0743919712306472, 3], [0.0955703812305968, 2], [0.09608261711963022, 2], [3.546674356884596e-05, 1], [0.0001562537349655838, 2], [0.028946971131653062, 1], [0.037873960164429996, 3], [0.008090245019816212, 3], [0.0012467500939811718, 1], [0.43521398714077664, 2], [0.02081843545502509, 2], [0.10069871056874392, 3], [0.002974300187136679, 2], [0.00031021183768285447, 1], [0.005108264067546905, 2], [0.005765714812140459, 3], [0.0007938347005296499, 1], [0.025487551809040273, 5], [0.0009301409644709569, 1], [0.004631907494663534, 1], [0.0006355558766113343, 1], [0.002678857884419988, 1], [0.1794406435482275, 1], [0.0010501762432328244, 1], [0.01974734211883004, 2], [0.005532873931767649, 2], [0.11441362635427582, 2], [0.0005523256146028562, 1], [0.0004967451071790559, 3], [0.009071979261626263, 2], [0.07826998721232045, 3], [0.00418283710282908, 4], [0.003405315104833695, 3], [0.010039684784013266, 2], [0.003914838729472413, 2], [0.01670787069549382, 1], [8.805964551720663e-05, 3], [0.0015896032209579743, 4], [0.000752816620555954, 1], [0.00015961580320062325, 1], [0.0008218762395695602, 3], [0.0005567352910846411, 2], [0.018075976085257822, 1], [0.00013764308872648597, 2], [0.00019049685858106062, 1], [0.020669294271150208, 5], [0.0003698614786489907, 4], [0.0011373252454305672, 1], [0.009912629917858235, 2], [0.000611647141878066, 1], [0.004169388547927631, 6], [0.0033947447847075788, 2], [0.0026538684588477772, 3], [0.0023961461001413597, 1], [0.0008436689597311518, 2], [0.21870788794062254, 1], [0.016205406344067766, 4], [0.0374228954665831, 2], [0.0005655912827944351, 2], [0.002322843695628241, 1], [0.0058801593084607225, 2], [0.011882943491082406, 3], [0.05899872130063437, 12], [0.011913432952996655, 23], [0.0012632428559994494, 3], [0.0012769670894821116, 9], [0.03153164991093899, 13], [0.0005060840260443717, 1], [0.0005201498618142647, 6], [0.0005826954041519087, 1], [0.025074027749804724, 7], [0.32179033663818823, 8], [0.0006337526568382301, 1], [0.004242824934689805, 16], [0.010661481000393698, 9], [0.10371603681379983, 11], [0.002767366870267383, 10], [0.015765000920378962, 5], [0.028900216450863988, 11], [0.006214434031400545, 7], [0.018839816605990736, 3], [0.1512102787330488, 15], [0.025729890439134904, 20], [0.1285778891131544, 6], [8.603185760404093e-05, 2], [0.02104119796836703, 5], [0.02748980021649831, 15], [0.045682995888741584, 8], [0.0026687911837047565, 3], [0.000652476712595257, 1], [0.002503628419113105, 6], [0.012076502480466865, 4], [0.03221945231184341, 10], [0.09384407157367812, 7], [0.038465673107350266, 4], [2.1829005975236054e-05, 1], [0.0031396801843188286, 3], [5.638715192362978e-05, 1], [0.024311584331719236, 3], [0.009862155391591056, 5], [0.02430733248367463, 6], [0.03153988107656048, 3], [0.009823919847819461, 1], [0.005655130854304849, 3], [0.0022063295189996193, 1], [0.011624474069638834, 4], [0.03838295372094556, 5], [0.005840972381294719, 5], [0.002681897816747359, 2], [0.04412525479948959, 4], [0.0066343198082022565, 3], [0.0004826985464284501, 4], [0.00011771249759134221, 1], [0.006147740346476189, 3], [0.0011411000847347808, 2], [0.0016165525944028892, 1], [9.775392541637633e-05, 3], [0.0012932753880547528, 3], [0.0016525031433585599, 2], [0.0001286977825831204, 3], [4.7772132445209405e-05, 1], [0.0001364153272079073, 5], [0.0006549564631251022, 2], [0.0008229563246684772, 2], [0.019823064127853358, 1], [3.7113225186305226e-05, 1], [0.01344989515571945, 4], [0.003749647643702767, 5], [0.0006574019515027479, 3], [0.01306101258808499, 5], [0.0003555574959637784, 1], [0.00036956322544139575, 1], [0.033317110111913004, 1], [0.004082373241863116, 2], [0.0010789061030806722, 1], [0.0028758590519304553, 1], [0.00022331844130314487, 1], [0.035315808199929556, 2], [0.0009371286567051088, 1], [0.017728363401681827, 1], [0.0006011083572745812, 4], [0.0027337967296139232, 3], [0.010805229571103966, 7], [0.0028411193798751812, 7], [0.0005899889197222499, 1], [0.0014687407605047536, 2], [1.2775339154215917e-05, 1], [0.0017952199095950057, 1], [4.791129833344636e-05, 1], [7.812763416429468e-05, 1], [0.0036701837754354342, 1], [0.00015573160958760375, 1], [0.0009014650242531474, 1], [0.0009483379663918155, 6], [0.00030383777684082306, 1], [0.005237139320947158, 3], [0.0010275414818674456, 5], [0.0009383042249919878, 1], [0.01412380809019764, 4], [0.0003119900828710749, 2], [0.0021905981810048953, 3], [0.004956024404079701, 2], [0.003824755251986803, 5], [0.0003350424957757864, 1], [0.0010145925572267605, 2], [0.007067051872261656, 4], [0.004164476579450257, 4], [0.00047530895214242363, 1], [0.0038474541938675623, 1], [0.0018057547182507912, 1], [0.0003782799414036035, 1], [0.0014167376329763863, 1], [0.025860316492133915, 1], [0.0006282780392942301, 1], [0.002914581485182943, 1], [0.000674203078522964, 3], [0.000926506496932049, 2], [0.011478927746715465, 2], [0.0052579182514265735, 4], [0.0013699806177302645, 3], [0.0003870652777846712, 5], [0.00043501912195295064, 2], [9.916707837089908e-05, 1], [0.00024368103034770318, 1], [0.002671637801261682, 1], [0.000964454240692255, 1], [0.0010646135710130557, 5], [8.027014118308518e-06, 1], [0.0005778422726574206, 3], [7.713625470384131e-05, 1], [0.0009889516868928927, 6], [0.00012081740101500264, 2], [0.009728620365163107, 6], [0.007215819871504053, 2], [0.0040388918683524275, 1], [0.0002905781706449063, 1], [0.00736521511544984, 2], [0.0017221464511107305, 1], [9.965681289391448e-05, 1], [0.0007435058038232481, 2], [0.17258309768743502, 2], [0.002847625679914543, 2], [0.0021010517533949246, 1], [0.0021459710984882696, 2], [0.005753075599371195, 1], [0.0004812678669103589, 2], [0.0015172871288201923, 1], [0.015205767303769204, 3], [0.0013800542426849667, 2], [0.012728693616089207, 6], [0.005349352488252967, 7], [0.00039738586587746667, 1], [0.011930815714522628, 8], [0.0004340731080793274, 2], [0.02922680021904822, 5], [0.001584876541361049, 5], [0.0007933213475442149, 2], [0.0007361567312835857, 1], [0.011263497654706788, 6], [0.0009754923547583541, 2], [0.00011171637009107206, 2], [2.6624999497466042e-05, 1], [0.006598900783582259, 7], [0.52564792144262, 6], [0.002997596088735993, 3], [0.0002258750415237909, 2], [0.5857766323253869, 2], [0.01535173121342343, 8], [0.42228986210263, 10], [0.0011908132251603027, 1], [0.001288347803552817, 2], [0.0006255848681093515, 1], [0.2402739206276594, 9], [0.005847702153972512, 3], [0.02045972351021683, 1], [0.0028023456123015575, 4], [0.016659530465570872, 1], [0.014309498185123923, 3], [0.10033778683845504, 7], [0.022024220088347646, 4], [0.08227623460906466, 5], [0.020091848770288846, 5], [0.018116867970204176, 2], [0.0017896155130396314, 5], [0.010323590542469938, 2], [0.0011689908418411657, 1], [0.0069583605030019155, 2], [0.000344222671873651, 2], [0.00012956376998717205, 1], [0.0007932128025083677, 1], [0.00022410693515904356, 1], [0.00018279639999825283, 1], [5.258182186751148e-05, 1], [5.2242927790621686e-05, 2], [0.019851351252083538, 1], [0.002443104209669368, 1], [0.0011930225095027817, 3], [3.2557055564919473e-05, 1], [0.001616346939312692, 2], [0.033364652975450534, 1], [0.0029745925510552998, 1], [0.0004960412149216808, 1], [0.0005369549201813143, 2], [0.006908503155183362, 2], [0.0003205228443115526, 2], [0.00012828666091573468, 1], [0.0007933820520020038, 1], [0.00022189791484501613, 1], [0.00017113284767204904, 1], [5.2063523258985735e-05, 1], [4.951889551555155e-05, 2], [0.019855586976893803, 1], [0.0024190225505068995, 1], [0.0011658818114880104, 3], [3.223614092184167e-05, 1], [0.0015813354178680246, 2], [0.03337177206203559, 1], [0.00278479496276198, 1], [0.00046439068643070396, 1], [0.0005116398748062658, 2], [0.008488530058073372, 4], [0.0006760089742169525, 5], [0.0007702485971622931, 2], [9.198452634505383e-06, 1], [0.00048293752478898415, 1], [0.0006551444708306078, 1], [0.00922421820238264, 4], [0.027530608315279714, 1], [0.000471492966158652, 4], [0.11345326784023851, 3], [0.0001668903505278731, 2], [0.0023750448721693565, 2], [0.00011125404628388157, 3], [0.0006141559727985031, 1], [0.014620498680965342, 4], [0.009489563414941532, 1], [1.2719945218405102e-05, 1], [0.0003869115312951007, 1], [0.0014218826560091391, 2], [0.11750068119404167, 1], [0.00018565243966911737, 1], [0.0013580148725103678, 1], [0.0005326596722098762, 1], [0.11921837741737686, 3], [0.00229493546293153, 5], [0.0007765208478535822, 6], [0.00026385557263791757, 2], [0.0008429680378192494, 4], [0.00042665543054757314, 1], [1.0299600383913035e-05, 1], [0.0004332394547446178, 5], [0.00013512121808966445, 4], [0.0013872477186957612, 1], [0.02484633189314218, 3], [0.00019306616569644822, 2], [0.0006366691046707921, 2], [4.187502133039772e-05, 1], [0.001518779205468941, 2], [0.0003405618976755357, 2], [0.0007239658920787336, 8], [0.005599711429565906, 1], [0.005059618283783566, 6], [0.005930308583950228, 2], [0.0004525021982120138, 1], [0.0003840526548800355, 2], [0.0022533663211383006, 1], [0.06219350393522526, 3], [0.003843854964594217, 1], [0.0006051084531610303, 1], [0.00041051357820909404, 3], [0.002724915164583311, 2], [0.006073654709297597, 1], [0.0005108978926040254, 1], [0.001913419644654613, 1], [0.12573965018277433, 1], [0.002647644136418803, 1], [0.000375366572663513, 3], [0.011470686687515158, 2], [0.02248997941255875, 2], [0.010532261494905756, 4], [0.025502685209963842, 11], [0.010656318284678215, 21], [0.0046389116926393815, 4], [0.0026694702697912147, 11], [0.05699612472380787, 11], [0.029456177476965772, 4], [0.001985379345613828, 5], [0.0005265813107515257, 5], [0.016692163985707983, 5], [0.15092951638007948, 15], [0.027311240681012972, 4], [0.004413846123796099, 20], [0.003036713253217046, 6], [0.08088792564439248, 6], [0.003143867157154929, 8], [0.003020802355122952, 4], [0.11507655708078803, 10], [0.0014980303695066772, 8], [0.0006305173697202691, 2], [0.052977043046154484, 18], [0.017146586735050623, 14], [0.034216785360497125, 6], [0.00035424659261825895, 2], [0.00405909745631432, 2], [0.025742755810151882, 17], [0.05679078846936427, 9], [0.003050887999108082, 1], [0.0026649180593902875, 6], [0.0006914723698489917, 2], [0.009579557214440919, 6], [0.0769387737847929, 3], [0.0002749658333801437, 1], [0.007843365851444403, 4], [0.0016700307917531497, 8], [0.0007409492317277442, 1], [0.030896867334283838, 4], [0.12485066660322018, 5], [0.0027272563705730227, 3], [0.007720890011590334, 4], [0.013312230970068261, 2], [0.003393862334819475, 4], [0.0006292338114589696, 1], [0.005114873822536314, 1], [0.004283814284045715, 7], [0.012218124686542367, 4], [0.0037205878171341624, 4], [0.007787767109952198, 3], [0.001444903041594898, 1], [0.000520832086504407, 4], [0.0003550087540679948, 2], [0.01825038523062619, 2], [0.004282960650644456, 3], [0.0017900329073703863, 1], [0.0002452156460064661, 1], [0.012800879271968452, 1], [0.0010071656422521382, 1], [0.0005423620368543722, 5], [0.0005822911448961876, 2], [0.0021940118619574868, 4], [0.008268088772959826, 3], [6.118395818485613e-05, 1], [0.0004423820817588279, 2], [0.0195473279514451, 1], [0.001441555895719899, 3], [0.0015788634111821198, 5], [0.004741282203074953, 2], [0.0001382321136960851, 1], [0.09066742219874081, 8], [0.0005411460514899519, 1], [0.0028249357792715147, 1], [0.000165714867146782, 1], [0.0009633697259820199, 1], [5.6833641261951556e-05, 1], [0.008313136555356189, 2], [0.0001606509399498607, 1], [0.15784827156547146, 3], [0.04002179046133766, 2], [0.037019311237820776, 1], [0.00045713942098661554, 2], [0.06412766365730299, 1], [0.008224579512454129, 3], [0.0006788374782828503, 5], [0.0008747841261365619, 2], [1.2068155143997967e-05, 1], [0.0005699282861691635, 1], [0.0007731545930642678, 1], [0.009502415839737694, 4], [0.02752685777593034, 1], [0.0004109369964806437, 4], [0.11354118870042104, 3], [0.00018452505974410422, 2], [0.0026200509906319273, 2], [0.00012462212374711416, 3], [0.0008747402676976604, 1], [0.014651413377589914, 4], [0.010208042097568764, 1], [1.4435016993736201e-05, 1], [0.0005076188976780199, 1], [0.0016174037158514644, 2], [0.11748467388598115, 1], [0.0001973488087094462, 1], [0.001541120454989789, 1], [0.0005662179928555471, 1], [0.019026492650261906, 7], [0.0025461137054101734, 7], [0.022459626154310793, 8], [0.0029852382380150676, 6], [0.0010426229569414191, 2], [0.01975692639656424, 5], [0.000260296990373599, 3], [0.0004349787502845146, 5], [0.013531053307538224, 1], [0.000618181847653669, 7], [0.0002851748226966252, 2], [0.00014522234649396495, 5], [7.573054206443814e-05, 1], [3.5591875817929727e-06, 1], [1.9031325610778128e-05, 1], [0.028004460431040965, 2], [0.015912396320679215, 1], [3.169316770984762e-05, 1], [0.005407861704204264, 4], [0.0036642778104723404, 7], [0.019041875269554028, 13], [0.014817375557132422, 3], [0.0004368421626446863, 1], [0.0067801914963945215, 15], [0.006325140128605684, 5], [0.0036677899388664445, 1], [0.04411148813226952, 2], [0.0003093406236030535, 2], [0.0009667290009490278, 2], [0.017052026109760185, 5], [0.004215337559296953, 3], [0.1034867151296582, 3], [0.001150262961700103, 3], [0.001121946937497233, 5], [0.013809284560062694, 2], [0.00485045899621757, 2], [0.007651506419014694, 8], [0.02989187090585158, 9], [0.0028088878564781193, 1], [0.01603956454013903, 3], [0.03918096716223392, 6], [0.0010235305931830256, 3], [0.0008639115080677477, 2], [0.0010880364340592583, 2], [0.0166648311360702, 6], [0.0245328844375179, 8], [0.004415509622000577, 2], [0.00035862828668581555, 2], [0.0006920038659343656, 3], [1.947523936881948e-05, 1], [0.00016166242333329601, 2], [0.031414061562601424, 1], [0.008373036453013977, 7], [0.02630058009486788, 1], [0.00038954326094763303, 5], [0.00023115636988238613, 2], [2.3756729582887852e-05, 1], [0.00025505454878517274, 1], [0.0006581360034030733, 1], [0.1118713282705665, 2], [4.929401230787001e-05, 1], [0.01055797721902606, 4], [0.001063186035782301, 4], [0.005352299250762637, 1], [0.00027952833602328783, 3], [0.021719301112742322, 5], [0.011174251318442728, 3], [0.0002511721562909857, 2], [0.006605345552071595, 1], [0.0033959323373820107, 1], [0.0006549951851202338, 1], [0.11893098041466886, 3], [0.01148451152453248, 1], [0.0014507823865418524, 1], [0.002064746558253729, 4], [0.0009846594965516407, 1], [0.005093293163133429, 2], [0.0074988823039261075, 8], [0.005349323838798066, 9], [0.0009155857584585872, 3], [0.009436552336170915, 5], [0.00999334629563361, 3], [0.005254805920907731, 4], [0.016255893683566905, 5], [0.0001424642085517009, 2], [0.0022396823548583035, 1], [0.0010355723705609884, 5], [0.014834995291884463, 2], [0.0021563070253294444, 8], [0.00106253323409229, 3], [0.0006016555952000918, 2], [0.0006513718708011957, 2], [0.0015320319564612532, 4], [0.029249939628814933, 3], [0.0005719333939550081, 4], [0.0014559431167876996, 1], [0.0074689470862909415, 8], [0.01583879176589757, 9], [0.0016275163823396227, 6], [0.0025804642814649258, 8], [0.005295154481784928, 4], [0.00122387017303063, 2], [0.0007899678904493201, 4], [0.03307191391285857, 1], [0.0005292530594261586, 1], [0.0020831099077107786, 2], [0.004950495415305026, 2], [0.015130628728481123, 5], [0.003190841846496501, 1], [0.0002760013799679793, 1], [0.0003037097646611705, 1], [0.018218302377555593, 4], [0.007718894487940362, 2], [0.0011307884996015112, 6], [0.0008419981983116106, 2], [0.0008412422307166727, 1], [0.0017082887666862547, 1], [0.0026264086634558434, 2], [0.008286630886707337, 7], [0.0033943606602516068, 8], [0.002131249229661921, 2], [0.01050689204071707, 3], [0.007095645314295446, 3], [0.002617667173054907, 3], [0.0003874994918383389, 3], [2.2592541283546643e-06, 1], [0.0013079073248767094, 1], [0.0007578226465534255, 4], [0.0016273644398789317, 6], [0.0021473724788292686, 2], [0.0005834140408339282, 1], [0.00025795142746217034, 2], [0.022745810597367952, 2], [0.00035167215563407955, 2], [0.0033582823640233832, 1], [0.006555304739992364, 6], [0.008623614706245548, 7], [0.0006516366912708967, 1], [0.0008641019090619498, 3], [0.0015314814436082618, 5], [0.0027392098935293506, 1], [0.0017088914967247455, 2], [0.001950329761521746, 1], [0.00040538692083767427, 2], [0.033044955525321384, 1], [0.0002882171896806197, 1], [0.004023081924763386, 1], [0.0030830376458887035, 1], [0.01017481529896044, 4], [0.002036722599300813, 1], [0.0005141254518953713, 1], [0.021851852356148654, 2], [0.0006867553919009102, 1], [0.007515348269234088, 3], [0.0009701049624278848, 4], [0.00041423245377310573, 2], [0.0019404116237182933, 1], [0.006120770615153186, 1], [0.24001108056690446, 19], [0.014859408255049854, 22], [0.002523953404361324, 4], [0.00585540809966109, 9], [0.03895521319302973, 9], [0.3025283295712756, 7], [0.00016440708795230553, 5], [0.0002575556611002878, 2], [0.05424913682465639, 6], [0.0024132859013112126, 8], [0.002536989726341248, 3], [0.01462145174960384, 17], [0.00524029038950795, 7], [0.02105835534602365, 9], [0.0018013695556125572, 11], [0.012247626201033961, 6], [0.005346141586226192, 7], [0.007541485551859032, 8], [0.01545025541823437, 4], [0.015262642382833425, 17], [0.017847337589992934, 18], [0.01260280977091291, 4], [0.00011881946354607815, 1], [0.00833447286209066, 2], [0.04490589658128214, 18], [0.3282707805775684, 7], [0.0016840195735474304, 3], [0.0006759902301308574, 2], [0.0006386642312405144, 1], [0.001781772564112677, 4], [0.07862827143619897, 7], [0.1128870518208247, 14], [0.06390921285276603, 11], [0.036292577512834726, 5], [0.0016401131723690465, 5], [0.002982425388970384, 4], [0.0007120432218139183, 1], [0.004593700741696365, 3], [0.04388178766256624, 6], [0.006166797960921374, 6], [0.02983062808728487, 3], [0.3305281148374125, 4], [0.008205284240866507, 2], [0.09525157976370839, 7], [0.013717784318986685, 4], [0.0055390733252920045, 6], [0.015406852608777473, 5], [0.00025345384793117265, 1], [0.022958054333729393, 1], [0.007670321671696306, 7], [0.0019556408082158578, 8], [0.0025428818263383145, 4], [0.0013620199733576865, 4], [0.0016429282226873446, 2], [0.03324702169574464, 4], [0.008480141825408129, 4], [0.01159397043297898, 4], [0.003315371942627972, 2], [0.0016620731690605104, 7], [0.0084561496275294, 4], [0.0013330815219642455, 7], [9.01643374258173e-05, 2], [0.0003148592536920588, 2], [0.004848414196803924, 5], [0.02438623348045409, 3], [0.020436450397556802, 2], [0.001121698497449846, 5], [0.012134737368178165, 1], [0.03500474812034659, 10], [0.0035900346148002183, 12], [0.000934219111769071, 1], [0.0015756509912992689, 6], [0.02350751197317608, 13], [0.04297210257763231, 3], [0.0004517445531935716, 1], [0.0014726457346401556, 3], [0.027132200117171226, 1], [0.00019667549815741595, 1], [0.0006628058439116025, 1], [0.0062154539892890995, 1], [6.745191243096772e-05, 1], [0.008654828154385714, 5], [0.0010364852648618952, 1], [0.0243793365232433, 3], [0.004132785753266954, 2], [0.07280604312638708, 3], [0.00224307087417283, 7], [0.0035366327683709242, 1], [0.0021901126964596154, 1], [0.008700394363458213, 2], [0.000768314608123054, 3], [0.0013251517099259747, 2], [0.011941286134574501, 1], [0.0004782157152880956, 1], [0.01590504471397848, 3], [0.027519246915071474, 2], [0.0006761691527245511, 3], [0.00017789431738294762, 1], [5.5364271125309934e-05, 1], [0.1127865663697137, 1], [0.0002962747049593475, 2], [0.0060648396920656945, 2], [0.00028535946566074803, 1], [0.0013684045913589966, 1], [0.01490596490963949, 3], [0.02593715078511436, 1], [0.11728966790995388, 1], [0.0009035000976233971, 2], [0.0022539562759815238, 1], [0.008373254942805372, 2], [0.0006542259651006171, 3], [0.0051212459799665055, 2], [0.027522042802465358, 1], [0.000431462312953717, 2], [0.11295432415594091, 1], [0.014406968723683085, 2], [0.11746412357137903, 1], [0.011895696349139024, 2], [0.00876126677525081, 5], [0.006163925588486178, 7], [0.0008746044112698042, 3], [0.0013119681438026492, 5], [0.0012934651286392606, 4], [0.01207620796640519, 3], [0.1407324616115406, 4], [0.0009986492030941343, 2], [0.000838130376460732, 1], [0.0007903352311074541, 4], [0.13265417183938005, 5], [0.004424961709946676, 7], [0.000990921156859781, 2], [0.005329438118072131, 3], [0.002427082100416735, 3], [0.0020955547321844094, 2], [0.09290984202786626, 5], [0.002239221290743695, 5], [0.012103853882501667, 8], [0.002702453735514141, 8], [0.0014517311072032029, 2], [0.0012830636136984986, 5], [0.012690711108996864, 8], [0.029171938082805448, 3], [0.0011372362634169894, 4], [0.0317293629140383, 2], [0.004179895962057496, 1], [0.08592993233869922, 5], [0.008728168785698138, 1], [0.0006970368666221682, 1], [0.015931776260950586, 2], [0.01351961103663567, 3], [0.00028245113653087756, 1], [0.04122592272296261, 3], [0.003695856750682458, 4], [0.0023933327763136945, 2], [0.0008693689306331633, 2], [0.009026871678085167, 3], [0.006363404144244566, 5], [0.0013190765696900531, 1], [1.7564725155590086e-05, 1], [0.01809120856737049, 1], [0.00487661773686923, 2], [0.027476741502709952, 1], [2.7230872495736512e-05, 1], [0.00014065566176070334, 2], [1.6915652089683533e-05, 1], [0.00013714867987484785, 1], [0.11276840126736815, 1], [3.509912252000918e-05, 1], [0.00010972055811062064, 1], [1.4909848941276873e-05, 1], [0.014297502403275599, 1], [0.00048557519112172844, 1], [0.00031851609957194566, 1], [1.9092044962542437e-05, 1], [0.11727077755013324, 1], [0.0010330096161998562, 1], [0.0004612112964615416, 2], [0.017951035315590818, 1], [0.05225925930515654, 1], [0.05482787796429881, 1], [0.12293170145864117, 1], [0.00024136887466642788, 1], [0.027707209069210745, 4], [0.012359194839209995, 14], [0.009082422567177534, 17], [0.0031031341545247992, 4], [0.020358487102858393, 10], [0.033417432584046704, 6], [0.014390358693055699, 7], [0.002101372012054142, 6], [0.0008518838733206021, 6], [0.008145733153285862, 4], [0.14093053319713594, 11], [0.0012841171049858219, 4], [0.0065557356361266046, 18], [0.001325768658317136, 6], [0.00390757792178741, 4], [0.000948554148150439, 5], [0.008737626749490891, 7], [0.019482702617890844, 5], [0.0005046026001340962, 6], [0.0035523747131182685, 6], [0.07604828968895119, 19], [0.0966443262074425, 21], [0.01027168030636595, 4], [0.002949291498457527, 7], [0.0131853144674146, 22], [0.01880082937530328, 8], [0.004213070502957698, 3], [0.0023181778996080172, 5], [0.03518349409212415, 4], [0.015623558210718858, 4], [0.0013636917368994724, 2], [0.012465921958191576, 4], [0.016802445697808695, 5], [0.01786089724803958, 9], [0.014532433670301104, 3], [0.005002375283751351, 4], [0.006017745738316872, 4], [0.027520882544383885, 11], [0.003402853341922662, 1], [0.0011502067506877912, 2], [0.009248302389603674, 1], [0.026549113741934086, 5], [0.0026138256115853208, 10], [0.0009648763360889469, 1], [0.003209828214230439, 3], [0.0004918041057039416, 1], [0.0005904950545986996, 1], [0.0008404891599209038, 2], [0.015366427054415726, 9], [0.027646431234040418, 10], [0.11080112185469791, 7], [5.876128402175429e-05, 2], [0.014196238123722936, 6], [4.414747305374918e-05, 1], [0.0006786832022871778, 5], [0.0007348387453323091, 1], [0.0031425253963282755, 8], [5.262463249526638e-05, 3], [7.171820411508475e-05, 3], [0.00014197307176979385, 1], [6.094905211580249e-05, 1], [0.003972988063247188, 3], [0.02857728051042304, 7], [0.05462467041480543, 5], [0.00045933824675438656, 4], [0.07040236490816787, 4], [0.071098936529747, 6], [0.003580075616204402, 11], [0.017793397092136762, 3], [0.00010977910201366979, 2], [0.01515129698245506, 9], [0.012101478482663712, 4], [6.879084750914934e-05, 1], [0.0021121703958863116, 2], [0.008264547002006717, 1], [0.0009001823345053539, 1], [0.06025823186629855, 3], [7.939548927596642e-05, 2], [0.1504224620647863, 3], [0.012424303069591306, 3], [0.004511890940951744, 4], [0.0170315498511448, 4], [0.0026442224422825837, 1], [0.004324817203261474, 1], [0.001631898440786008, 3], [0.0020488444104905627, 1], [0.0015418689799253484, 1], [0.035278456400153375, 3], [0.00042036150191935033, 1], [0.000934672033381419, 4], [0.0007769361067929682, 1], [0.013145341436329762, 2], [0.00030405336733337074, 1], [5.3045300883723553e-05, 1], [0.0008294195742549157, 1], [0.0016364441761170627, 3], [7.469388364154427e-05, 1], [0.08361034405643805, 3], [0.00028937964281465636, 1], [3.1439947866505624e-05, 1], [0.0006664086483364253, 3], [0.019164273614601827, 5], [0.0004516902484406238, 1], [0.08002687664756047, 5], [0.0019909702589468825, 3], [0.004865357159938794, 3], [0.0012903639368095211, 2], [0.0019646854155914214, 1], [0.0006516316811891111, 2], [0.0007120962568075304, 1], [0.05835452697046939, 5], [9.133805815141009e-05, 1], [0.00047223169008053686, 1], [0.0003373152451760519, 1], [0.0015404164411344835, 3], [0.1724402539509388, 3], [0.06944433495844549, 3], [0.0029370104060746642, 4], [0.009124811977997535, 2], [0.09501544384657058, 2], [0.01626693498042195, 2], [0.22304425329251695, 2], [0.0005792537230837997, 3], [0.14363925135187192, 4], [0.0008356873864496686, 3], [0.0009723295490329124, 1], [0.0035079847492672234, 2], [0.013998371762195249, 5], [0.008415441444472588, 3], [0.13093869154565083, 4], [0.0005518994101314386, 2], [0.002535481449501437, 1], [0.013366272231095492, 8], [0.005950807398878223, 5], [0.016583111380878673, 5], [0.0026333413508645358, 3], [0.010410885504248827, 8], [0.018148621984905643, 1], [0.0019179862034291466, 1], [0.0019281382039887628, 1], [0.024685061872595858, 1], [0.055252163193108286, 5], [0.01807927173911048, 1], [0.022789253889603324, 4], [0.28453279620085864, 5], [0.001014201736631836, 2], [0.036246965020151824, 3], [0.0023317725089292848, 3], [0.013186761486960854, 1], [0.08785946329069168, 1], [0.017130635688302823, 1], [0.106955576332115, 1], [0.0010796621524616413, 1], [0.013424996392221729, 1], [0.00464138647373451, 1], [0.0023137554487817446, 1], [0.003978331771710726, 1], [0.01244221331628061, 2], [0.02597772654935966, 1], [0.0008786590105876754, 1], [0.016009040742879635, 12], [0.024587508831652418, 10], [0.10990086121723486, 9], [3.931228823666546e-05, 1], [0.019529901666701915, 6], [0.00011391328486880024, 3], [0.0003355154794794334, 4], [0.004084973252805905, 1], [0.0031666555716419785, 8], [0.00048261969790712244, 4], [0.0007045263087587881, 2], [4.578493985328617e-05, 1], [1.9655478679517713e-05, 1], [0.019509961567781935, 3], [0.03558559761313155, 5], [0.05415895029620663, 5], [0.002155819335342867, 5], [0.07760394180823907, 5], [0.07194748446275383, 5], [0.00819960150049606, 13], [0.02827874034279647, 3], [4.9954433180944284e-05, 2], [0.02392423110544293, 10], [0.014659598723735744, 4], [0.0002463724686854077, 3], [0.011650143657994808, 4], [0.008653971629428348, 3], [0.0009155549566084881, 2], [0.07110924948412274, 5], [5.3554676163269556e-05, 2], [0.14985215389167542, 6], [9.61403813142405e-05, 1], [0.009395681687878025, 2], [0.016166201518544837, 6], [0.02442648652837525, 4], [0.0029621224946821817, 1], [0.0026282931321620507, 2], [0.005379439994680448, 1], [0.012821984477302656, 5], [0.0017753082666530518, 1], [0.033182244206666815, 2], [0.0028462254073420954, 2], [0.007412203137050769, 6], [0.010322504510169406, 13], [0.009263424635602903, 7], [0.0007332918140686704, 3], [0.019325583220486414, 3], [0.003650540096036475, 4], [3.4853642397306675e-05, 2], [0.007113951719024183, 3], [0.008488400153023962, 9], [0.00021174642476237812, 2], [0.0012316195795751604, 4], [0.00028650663388019417, 1], [0.035250091928527995, 5], [0.011927274287801012, 3], [0.012906956889920341, 4], [0.005002497561142903, 5], [0.0011286022809757258, 3], [0.010133845980320164, 4], [0.021182809090081123, 11], [0.007198135377358884, 9], [0.011279139626804375, 3], [8.414030302360346e-05, 2], [0.010591224019978833, 11], [0.03004887099770809, 4], [3.8245798453007423e-05, 2], [0.009288993146784027, 2], [0.014476995174137587, 4], [0.0008467333495232022, 2], [0.015656710906880457, 4], [4.39553898541674e-05, 1], [0.007370599775289003, 7], [0.04980203064468688, 3], [0.02638882363414195, 2], [0.01632105924390502, 8], [0.06283684290728687, 6], [0.0138636557210637, 2], [0.0041122972922527645, 2], [0.04083316906575874, 2], [0.013114148049824574, 4], [0.00020074306583142736, 1], [0.0005821470296255015, 1], [0.013139300399643157, 7], [0.02254885324085202, 8], [0.11054659525393065, 7], [0.006527337945146255, 4], [0.014191226206710374, 5], [4.5501464025632965e-05, 1], [0.0006114403227810855, 4], [0.004713802543469664, 7], [2.697299629754595e-05, 1], [3.244802939224595e-05, 1], [0.00013588418061960262, 1], [9.029606104940394e-05, 2], [0.0011720361221754815, 3], [0.051880485876650374, 4], [0.053915781571320785, 4], [0.00012104236252827363, 1], [0.09833601701735871, 4], [0.0713617870055506, 7], [0.006038769542555725, 9], [0.01423734424914007, 1], [8.296969594430481e-05, 2], [0.024113000054468692, 8], [0.016605063026776393, 4], [0.003398651317730386, 3], [0.002176338258264697, 2], [0.011646027393292348, 2], [0.0010984276420077453, 2], [0.059560978457834805, 3], [0.15079752970968363, 4], [0.005137487633385974, 1], [0.010741050168837382, 6], [0.016999969655095922, 4], [0.004575147842744996, 1], [0.0013678939208904381, 2], [0.0015668666878803266, 1], [0.03317748124687647, 1], [0.00032889835509201075, 1], [0.0025822989125607082, 2], [0.022510347371178154, 17], [0.019019844227794867, 16], [6.228209218004353e-05, 1], [0.04474723393469712, 9], [0.001608524886189174, 8], [0.008263740434670158, 4], [6.56998821265265e-06, 1], [0.00929573107661326, 5], [0.002068146531565039, 3], [0.06518246534446802, 5], [0.0040798801323722635, 3], [0.023935236241283773, 11], [0.0005919316398732749, 3], [0.0004585576191339374, 2], [0.009183478251906964, 5], [0.007931006728625135, 10], [0.014742918967756915, 4], [0.02114361891785342, 11], [0.003979329907191537, 3], [0.011135228762370294, 12], [0.033203509134785425, 18], [0.027316390102293673, 5], [0.01199457023443377, 9], [0.02714227769520051, 4], [0.01649995176697675, 18], [0.2348918036086256, 8], [0.001568508969067526, 2], [0.004050669440181905, 1], [0.0022035821992615334, 2], [0.00010496742516856382, 1], [0.02842121914915506, 4], [0.022927206303066744, 7], [0.017070322757983886, 3], [0.017125830357196437, 2], [0.0003254251459392363, 3], [0.0023271218532287053, 2], [0.02739858615081648, 3], [0.029356031715373005, 5], [0.0584672186444203, 5], [0.012784646582296314, 4], [0.04468167142602855, 4], [0.0001062167193723575, 1], [0.004854522484008344, 2], [0.00995837967310612, 1], [0.07386760517124663, 7], [0.02478463672110979, 4], [0.02210712475922452, 5], [0.011266123056708235, 5], [0.04486066365871248, 3], [9.497759961969082e-05, 1], [4.390739463977889e-05, 1], [0.0540108802989777, 4], [1.1138854423893423e-06, 1], [0.00039726452140851005, 1], [5.290386531271891e-05, 1], [0.0012756097229140947, 3], [2.9772422759914336e-06, 1], [0.00010281414987456126, 1], [0.00019647228938267337, 1], [0.009791553862873316, 2], [0.005698946423942687, 1], [3.554888967956026e-05, 1], [0.03071365443904412, 1], [0.04724540733083101, 4], [0.14452459002891235, 1], [0.0019452263682087625, 1], [0.016619830337829513, 1], [0.047684336363744764, 1], [9.605367883596133e-05, 1], [4.124981939428066e-05, 1], [0.05389738004024567, 4], [1.1265055652252634e-06, 1], [0.0003878878565968284, 1], [5.3503256644478665e-05, 1], [0.0012723520890474775, 3], [2.7970392501130234e-06, 1], [0.00010397901580359659, 1], [0.00018458044526453675, 1], [0.009776282691123987, 2], [0.005354007284056454, 1], [3.339722821131736e-05, 1], [0.029988717709744324, 1], [0.0472542276840196, 4], [0.14452637381616495, 1], [0.0018274879898455304, 1], [0.016620035467223, 1], [0.04768492490519183, 1], [0.007442389719696701, 1], [0.995253153453804, 1], [0.04166629251853951, 2], [0.006868078856844641, 1], [0.0031737462581695347, 1], [0.04514131624669475, 1], [0.019423257076924688, 2], [0.005275752136629045, 2], [0.000794079517749376, 1], [0.007035531003508021, 1], [0.0013397587325738242, 1], [0.11405044393061382, 1], [0.0011258632359483851, 1], [0.00982722501421635, 1], [0.007441461499450586, 1], [0.9951290247583393, 1], [0.04179722752253528, 2], [0.0068672222650660655, 1], [0.003173350426233313, 1], [0.04513568618897746, 1], [0.019766710429593395, 2], [0.005324861284926185, 2], [0.00079398047957573, 1], [0.00703465352697621, 1], [0.0014404041090846308, 1], [0.11403621947649062, 1], [0.0012104403516086156, 1], [0.009825999355581842, 1], [0.0002694737883312142, 1], [0.006175036221334109, 2], [0.004730671174696972, 3], [0.2905090298183795, 5], [0.0007786069695307855, 1], [0.0005160257799646218, 2], [0.00038736811468175473, 3], [0.004167449964456371, 2], [0.002043269072734401, 2], [0.0007317319771959746, 4], [1.9838321402668794e-05, 1], [8.801820482468617e-06, 1], [9.255871433471165e-05, 1], [0.00027188763979513214, 1], [4.4947603414879724e-05, 1], [0.009400379409723776, 2], [0.005755388742032419, 5], [0.0007186188027915625, 4], [0.0002820277712237843, 1], [0.0021840777388529727, 3], [0.0021623907785408305, 3], [0.0007283436921234106, 1], [0.0008441009586501761, 1], [0.0002073559764999649, 1], [0.0007416252801498897, 1], [0.00015068661266851979, 1], [8.813547345301928e-05, 1], [9.26696450737907e-05, 1], [0.001547967118838771, 1], [0.05550228874171714, 5], [0.02125475011618532, 3], [0.011654725377056363, 2], [0.048940875059941075, 1], [0.09674974767603109, 4], [0.00012831189436302386, 1], [0.01967432143668846, 1], [0.01205243016929935, 1], [0.0023135823935159366, 4], [0.005962405101607889, 3], [0.004500417483116905, 5], [0.29457761231941254, 5], [6.06340812854675e-05, 2], [0.0006948984533266634, 1], [0.0007187196610315783, 2], [0.001696224336237004, 4], [0.004199029365250834, 3], [5.80297555852376e-05, 2], [0.002157838608906188, 2], [0.0006784306910464165, 5], [2.6175190827127028e-05, 1], [5.3148579647693586e-05, 3], [0.002344175993704721, 2], [0.0007030269709451109, 2], [6.932179507489616e-05, 2], [0.009409539133589516, 4], [0.007853290243932564, 8], [0.0004251026224145782, 3], [0.004851525009980412, 3], [0.002316715000724008, 4], [0.0024536891814221423, 5], [0.0009568700243380552, 1], [1.2682782292908576e-05, 1], [0.00035372089119100686, 1], [0.00019532961465025935, 1], [0.0007449280704076819, 1], [0.0006070307887188872, 3], [0.008405179318406656, 2], [0.06059234768905473, 5], [0.04007587841437244, 7], [0.011192609898471699, 3], [0.05007411887473937, 1], [0.11083177441713818, 4], [0.00041472952800485167, 2], [0.0002443181917148464, 1], [0.018417594020478472, 1], [0.010756665957563824, 1], [0.015590543256883976, 2], [0.04566648744942041, 1], [5.931306182041711e-06, 1], [0.03353471802351476, 2], [0.0016641176911516493, 1], [0.011667998101389831, 2], [0.00013501455706461823, 2], [0.0005641822404665421, 1], [0.013565745106156183, 3], [0.0022081590773529217, 2], [2.755827193743529e-05, 1], [0.0007386957430155464, 1], [0.004966786726868895, 2], [0.0010661461087560196, 2], [0.001063292846857611, 1], [0.000606881881809848, 1], [0.002186896434193792, 1], [0.12865769017257328, 1], [0.028190890883599714, 4], [0.0005044163468766756, 1], [0.002886337967280529, 1], [0.0559715028711476, 1], [0.0002158797917780897, 1], [0.00620360880796666, 2], [0.0007355365822429641, 3], [0.0007942591768873767, 1], [0.00010209303249019821, 2], [0.00019287244985231734, 1], [0.00016324733223990588, 2], [9.721355793156336e-06, 1], [4.652016835129338e-05, 1], [0.019877538355056665, 1], [0.0021026011257930747, 1], [0.0008375181541441654, 3], [2.8019476783829662e-05, 1], [0.00126319178728046, 2], [0.033408666281750724, 1], [0.00022237422701605942, 1], [0.002265272552324613, 1], [0.000234866112352408, 1], [0.0009646911431102235, 2], [0.0001427118212822249, 1], [0.0015640758643172626, 1], [0.027845060459883365, 1], [0.0005869184307697094, 1], [0.002177606309783109, 1], [0.0011879375171201744, 2], [0.00024257932792313028, 2], [0.029015752159248828, 1], [0.012882620708157606, 1], [0.09087822963404141, 1], [0.016369110194600803, 2], [0.0009837491848604097, 1], [0.0010871277430062854, 1], [0.006379222433724256, 2], [0.07844880045683728, 1], [0.003552995338630374, 1], [0.00675497126450081, 1], [0.020492592767589624, 1], [0.0004882302811255579, 1], [0.03692178564115823, 1], [0.05107327151527259, 1], [0.0013454548424030402, 1], [0.00023077527573114648, 1], [0.0034920044529350115, 1], [0.05588674606358348, 1], [0.10402095547417871, 1], [0.004711174266112351, 1]], "dtype": [["CosineGreedy_score", "<f8"], ["CosineGreedy_matches", "<i8"]]} \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/similarity/scores_test3_out.json Tue Jun 27 14:25:01 2023 +0000 @@ -0,0 +1,1 @@ +{"__Scores__": true, "is_symmetric": false, "references": [{"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "57", "compound_name": "C001", "retention_time": 38.74, "peaks_json": [[138.9121, 10186226.0], [148.9337, 1008656.0], [175.0641, 26780143.0], [186.1095, 2675456.0], [196.8658, 21390430.0], [198.8647, 21688594.0], [200.8848, 7742528.0], [206.9034, 26130980.0], [216.9205, 32607700.0], [234.0134, 2550129.0], [254.8252, 23747536.0], [256.8215, 31377637.0], [258.8237, 15532799.0], [266.8652, 9805546.0], [268.8537, 3090354.0], [306.9914, 3169316.0], [312.7841, 10051801.0], [316.7777, 10734168.0], [322.8157, 6317648.0], [324.9549, 8619910.0], [334.849, 4178412.0], [342.8093, 3285552.0], [349.9455, 2050695.0], [350.9875, 6150799.0], [351.941, 1965882.0], [366.8281, 3253770.0], [370.7418, 9765463.0], [372.7383, 19374863.0], [382.8218, 12815572.0], [384.8177, 8311500.0], [392.7685, 10913351.0], [413.2664, 3965867.0], [426.7772, 5431633.0], [428.7834, 8554675.0], [434.7287, 9943329.0], [436.8161, 3705247.0], [440.7322, 10603010.0], [442.7401, 8271752.0], [450.7016, 8762673.0], [460.7076, 4528973.0], [462.7862, 2123666.0], [484.7242, 4273989.0], [486.7743, 4886062.0], [488.6825, 12267966.0], [492.744, 7662344.0], [494.8953, 7188793.0], [498.8794, 6811405.0], [500.8484, 6520691.0], [502.7832, 3567833.0], [510.763, 4989757.0], [518.7415, 4243468.0], [546.6093, 7177067.0], [550.6949, 6104789.0], [566.5977, 5171811.0], [612.6927, 2005587.0], [676.6436, 1982714.0], [800.4451, 2792137.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "35", "compound_name": "C002", "retention_time": 520.25, "peaks_json": [[131.1733, 1971789.0], [267.2688, 6103973.0], [279.0196, 1946255.0], [289.6491, 46498377.0], [301.1565, 15185412.0], [309.1649, 18045974.0], [310.1623, 295359836.0], [311.1658, 13124727.0], [312.0296, 38757284.0], [330.6757, 12666597.0], [525.375, 1073323842.0], [526.3783, 181668883.0], [527.3812, 23642795.0], [551.3321, 111616808.0], [552.3348, 28340614.0], [553.3314, 2609936.0], [562.3269, 7538206.0], [578.2905, 7578406.0], [619.3008, 4742103.0], [624.296, 11790213.0], [813.5403, 25060147.0], [814.5336, 5865975.0], [955.1171, 2322927.0], [1047.7378, 150394804.0], [1048.7399, 90978863.0], [1049.7432, 29946438.0], [1050.7453, 6807767.0], [1069.7158, 5074652.0], [1074.1979, 3402288.0], [1075.1968, 33352763.0], [1076.2004, 10417953.0], [1101.6535, 2023916.0], [1206.3127, 3738816.0], [1216.8041, 4439324.0], [1217.807, 3565334.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "26", "compound_name": "C003", "retention_time": 483.67, "peaks_json": [[265.2529, 11366224.0], [266.2564, 1420444.0], [279.6362, 29849749.0], [280.6546, 8848921.0], [288.6414, 202172046.0], [378.2093, 15309961.0], [379.1966, 2902366.0], [522.3565, 4089569222.0], [523.354, 1201714423.0], [549.3267, 63300808.0], [576.2749, 7386007.0], [577.3074, 2354251.0], [617.2778, 2323470.0], [625.4543, 4040374.0], [796.9808, 13576738.0], [797.9841, 6368973.0], [809.9883, 12596682.0], [810.9916, 6601055.0], [1043.7028, 144351468.0], [1044.7068, 83271854.0], [1045.706, 27998321.0], [1046.7131, 6505178.0], [1058.1594, 20718345.0], [1059.1626, 6608764.0], [1071.1639, 15461047.0], [1072.1671, 5096642.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "24", "compound_name": "C004", "retention_time": 473.48, "peaks_json": [[124.1405, 6517662.0], [170.2437, 1237313.0], [275.6336, 28001849.0], [296.147, 190395687.0], [482.3247, 145772322.0], [483.3283, 36245876.0], [496.34, 12577588056.0], [497.3442, 3337125302.0], [498.3462, 532285213.0], [499.3493, 68176083.0], [770.964, 49250157.0], [771.9675, 22666873.0], [783.9721, 9839299.0], [784.9749, 3622908.0], [949.6233, 8009033.0], [950.6274, 3674694.0], [991.6726, 1420557258.0], [992.6749, 763118028.0], [993.6787, 239161906.0], [994.6801, 53549573.0], [1017.6897, 168186952.0], [1018.6656, 120599518.0], [1019.6555, 57647644.0], [1020.6591, 12469103.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "20", "compound_name": "C005", "retention_time": 41.72, "peaks_json": [[218.1386, 14009249.0], [337.0623, 88672453.0], [338.0654, 8770055.0], [353.0361, 37061354.0], [359.0443, 48435582.0], [360.0459, 5025128.0], [375.018, 29159485.0], [376.0216, 2740193.0], [381.0261, 13522755.0], [396.9999, 10317665.0], [417.0027, 13822994.0], [418.9966, 4386311.0], [432.9764, 9779399.0], [438.9851, 11307111.0], [440.9796, 3364168.0], [454.9592, 9820452.0], [456.9603, 3774845.0], [470.9263, 3632486.0], [512.8989, 4072570.0], [572.871, 3485486.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "19", "compound_name": "C006", "retention_time": 452.08, "peaks_json": [[265.6196, 4371245.0], [274.6257, 21694276.0], [290.6256, 9704443.0], [471.1945, 2160605.0], [484.3311, 5283943.0], [494.3249, 803829845.0], [495.3278, 207959661.0], [516.3076, 24092471.0], [542.3239, 193323900.0], [543.3276, 55501736.0], [987.6411, 7453650.0], [988.6455, 3739523.0], [1001.658, 11852076.0], [1037.6578, 7076912.0], [1061.6562, 9417442.0], [1062.6592, 5657208.0], [1087.6715, 34676828.0], [1088.6773, 21466528.0], [1089.682, 9948820.0]]}], "queries": [{"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "45", "compound_name": "C019", "retention_time": 688.11, "retention_index": 4135.446429, "peaks_json": [[70.261357375322, 1769331.0], [82.0777101637279, 1721684.0], [92.0256956423549, 1063403.0], [104.057597689888, 2564581.0], [106.07773010104, 1697865.0], [118.073139793174, 3070732.0], [135.080430341161, 1465718.0], [144.946939559008, 1208427.0], [145.046705119092, 2856482.0], [164.985419247789, 16217649.0], [179.033979756352, 10865004.0], [180.980322946522, 4830502.0], [191.070496682473, 3188459.0], [192.078428243192, 3993484.0], [194.04893073403, 5942766.0], [195.046783458568, 4544081.0], [211.026857856803, 2083491.0], [213.039588698474, 3950087.0], [213.998834302427, 1664182.0], [248.988380501455, 23053112.0], [251.037178293, 10860752.0], [265.054817014529, 3722747.0], [265.089588392487, 3283162.0], [283.099929585291, 13668779.0], [313.053040045895, 8388200.0], [329.031653006854, 6682061.0], [341.157248840923, 18181095.0], [385.022947628725, 6484159.0], [399.075287615392, 4270821.0], [401.053681557414, 30562249.0], [401.124275228471, 4559258.0], [403.051400482668, 5874830.0], [415.106669687654, 54985895.0], [416.107049345269, 18386437.0], [417.104122333661, 8837789.0], [476.073864807294, 4515967.0], [489.124198650628, 43332063.0], [535.10922525834, 9870959.0], [536.110887614382, 4207959.0], [550.163296442538, 12203065.0], [551.161445828019, 6205283.0], [564.146181690587, 6031009.0], [609.130287444605, 3608658.0], [623.183150220198, 13681871.0], [638.166995588673, 2404616.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "102", "compound_name": "C008", "retention_time": 383.25, "retention_index": 2436.111111, "peaks_json": [[78.7781680742475, 2556976.0], [82.0287864194648, 8611959.0], [85.0104542195255, 4745054.0], [92.0495708428228, 5241931.0], [95.0491933558967, 2316015.0], [96.0078464060989, 4720367.0], [99.0260585452107, 42333146.0], [100.025652771381, 2210104.0], [100.029460129111, 1981052.0], [101.005418898448, 6144105.0], [101.02272083003, 3343084.0], [106.894747495922, 3789804.0], [108.892716700199, 4700928.0], [108.910416566696, 4697413.0], [110.908317235236, 3641673.0], [111.026121150586, 7898189.0], [113.034483087363, 1496932.0], [116.02876233702, 10183471.0], [119.015881013881, 1977959.0], [120.04434550515, 4465533.0], [125.034561908395, 2616569.0], [125.041780188163, 5642602.0], [126.036944910833, 5772477.0], [128.076372883456, 5931740.0], [136.941645253989, 15500747.0], [138.000329453771, 4425123.0], [138.939672935419, 14601520.0], [140.065140977456, 18496952.0], [142.044407303719, 9098154.0], [144.053483905356, 7606120.0], [145.067857890803, 7879741.0], [148.039287263976, 7328850.0], [153.036553916572, 14858551.0], [153.047854996355, 18125030.0], [156.059954180827, 5934059.0], [159.065697727649, 7272776.0], [167.06348032557, 99885797.0], [168.047501694808, 12449580.0], [168.068381413815, 19985484.0], [169.042872715042, 111801595.0], [170.045964437299, 9501453.0], [170.069851541155, 17765150.0], [171.039411915043, 2980892.0], [171.04718236227, 9542984.0], [177.039637442155, 5983921.0], [181.042632909891, 3502669.0], [183.058412555312, 14609802.0], [184.090614336983, 12693765.0], [185.073952424469, 56878550.0], [187.05314814224, 24897096.0], [187.070922888834, 7169841.0], [196.065548645302, 32801154.0], [201.076259513554, 6881178.0], [202.082996186392, 9963473.0], [203.091832141757, 11700196.0], [209.037561708176, 19568054.0], [215.091944217113, 45540404.0], [222.057912826487, 2321839.0], [224.061333736415, 316557240.0], [225.065854975194, 19218426.0], [226.057739905584, 15581615.0], [236.073581688389, 2890476.0], [241.084284214072, 266918712.0], [242.082852727802, 22182180.0], [242.113808861118, 31247515.0], [243.086918863664, 418906552.0], [244.087879713351, 32875754.0], [245.083884694317, 34083070.0], [245.102418520421, 496282494.0], [246.086942052118, 3927488.0], [246.104381502147, 46108369.0], [247.099256838605, 36816530.0], [255.098049725945, 44949432.0], [256.106489502489, 8942901.0], [257.113614660022, 348115589.0], [258.111154671539, 225329343.0], [260.106019952582, 13589581.0], [271.092946448454, 7106328.0], [283.092863658205, 12296168.0], [286.116540700788, 28928426.0], [299.123756429973, 23938922.0], [311.123743598071, 31911930.0], [313.103545925114, 15964826.0], [314.112019059855, 17126844.0], [315.119168534318, 139091990.0], [316.121760954668, 27755274.0], [317.115671168554, 8395068.0], [323.124134194834, 9863681.0], [329.153271349021, 8326999.0], [337.102993453864, 8384083.0], [339.1186928632, 11546547.0], [348.159939085995, 19818089.0], [356.134585694723, 9393398.0], [357.165585898507, 25573691.0], [371.163524965519, 21473801.0], [386.150201697644, 5663547.0], [427.153325080958, 3790746.0], [437.149979973353, 2944822.0], [517.203234692442, 22966974.0], [518.205129851345, 10282418.0], [519.202327050065, 5767781.0], [535.215134330149, 3167063.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "160", "compound_name": "C001", "retention_time": 268.99, "retention_index": 1800.989583, "peaks_json": [[72.0389617714179, 56416115.0], [76.0256553376053, 49220925.0], [76.0295086554853, 17884882.0], [77.0053275563467, 26589154.0], [83.0127800769552, 72764369.0], [83.031134902227, 10179311.0], [86.7773291870617, 23734479.0], [87.0624748029292, 7498889.0], [93.7759098981009, 12284319.0], [97.0468722156908, 49324192.0], [99.0260406168298, 118701269.0], [103.002983736029, 18397693.0], [106.894754414816, 8004841.0], [111.007632749245, 107433124.0], [117.018501739727, 52467543.0], [131.034273710906, 359133132.0], [133.013526291087, 493499083.0], [133.031172492717, 17650343.0], [135.01033343891, 29110842.0], [135.029247366931, 21569969.0], [135.046364355946, 10818621.0], [136.941594609304, 50570227.0], [138.939618370595, 53903907.0], [139.002532294836, 49931624.0], [139.056768289213, 98175121.0], [141.036538750422, 115707572.0], [141.084158860874, 74023269.0], [142.104641843961, 441884594.0], [143.015834635052, 48987316.0], [143.052340331432, 420396997.0], [143.10428859825, 31762860.0], [143.107947705172, 44080773.0], [145.049469553608, 40966670.0], [147.065597668017, 3426705457.0], [148.066687703799, 456715218.0], [149.044686744287, 2485055493.0], [149.051982158561, 15135407.0], [149.062214633403, 244773900.0], [149.068434618167, 23246006.0], [150.04583614918, 369731636.0], [150.064532557665, 20279235.0], [151.023931616767, 305971501.0], [151.041613361558, 216314524.0], [152.023573104507, 39184709.0], [155.052170983022, 14728905.0], [157.031392134453, 61582084.0], [157.049811244805, 28679691.0], [159.046994608899, 9542515.0], [159.112043200462, 43124161.0], [163.096936467212, 259054581.0], [164.096242459652, 39496478.0], [165.093540352647, 75534890.0], [167.05522365918, 82592725.0], [168.054993436637, 9530750.0], [169.031329681702, 63326558.0], [171.010634911705, 74220303.0], [173.044685418755, 35853332.0], [177.039641177724, 20626924.0], [183.047097257536, 4559958550.0], [183.057249262756, 17431309.0], [184.046358120662, 106511561.0], [184.050443416, 414898624.0], [185.026407772471, 30996555.0], [185.043991660752, 154888217.0], [185.050867499577, 29446895.0], [185.062853536402, 75038250.0], [186.047199218887, 20807119.0], [191.037148572664, 28320845.0], [191.05526102196, 16327982.0], [195.094677873356, 7614346.0], [197.059793589486, 8688331.0], [201.039634295494, 20060252.0], [201.057764327742, 27419375.0], [211.041705745044, 1447339674.0], [212.041045979022, 25597653.0], [212.046025666707, 122581545.0], [213.021020474351, 91489413.0], [213.0391072084, 57195084.0], [214.144261002848, 35457490.0], [215.05549778228, 201625005.0], [215.091952078065, 46374386.0], [216.055525333011, 17909976.0], [217.03448664281, 74746711.0], [217.052170715974, 20626232.0], [218.071997852185, 19993432.0], [219.067881752754, 18067688.0], [222.082854522646, 135778814.0], [223.081182745765, 99300044.0], [223.08893130958, 16433468.0], [229.071095584099, 18581195.0], [232.085631037087, 26441905.0], [233.083493178908, 22919204.0], [237.114642446406, 27809453.0], [239.094719461519, 123875816.0], [240.093989220693, 10465340.0], [241.091358474241, 15998965.0], [243.050410724226, 30433441.0], [244.094291460025, 51273034.0], [245.029458131547, 23650783.0], [245.102463054765, 410722160.0], [246.103646000958, 29809430.0], [254.113905808742, 22337484.0], [257.066031671279, 2765507323.0], [258.06825165759, 197732377.0], [259.045756297035, 43018820.0], [259.063114651546, 129205654.0], [259.070275285318, 18682083.0], [259.081366811747, 116924177.0], [259.141876089913, 14942245.0], [260.066192507073, 34929695.0], [271.082012120742, 19885715.0], [271.984081051135, 9431717.0], [272.089691979189, 22169503.0], [273.079719357873, 78308182.0], [273.097313808265, 16543374969.0], [273.118950007375, 92869850.0], [274.099806030141, 2287536735.0], [274.217141933613, 13039644.0], [275.076294945676, 7983986.0], [275.094216227449, 981222446.0], [275.102436109944, 129418610.0], [276.099267515345, 122244937.0], [277.090215982851, 33999808.0], [285.061379459212, 303738160.0], [286.062906536822, 68620774.0], [287.040073409788, 51679456.0], [291.090077299697, 14024565.0], [301.092508128805, 68301704.0], [303.125948109573, 351901308.0], [304.126475755685, 52106541.0], [305.105961546843, 74641578.0], [305.141578526376, 704639078.0], [306.106418430419, 10669352.0], [306.142348989784, 108317196.0], [307.137660131412, 71896338.0], [319.121110115292, 121722887.0], [320.121965587385, 18034460.0], [331.085397367351, 45683149.0], [331.120777785729, 82200798.0], [333.100808283225, 57324043.0], [334.101214968996, 15734107.0], [345.136450879654, 36564648.0], [347.116266654718, 1786077575.0], [348.117170455813, 502372522.0], [349.111470583401, 192929894.0], [350.114867228446, 38403869.0], [363.147239489188, 501421400.0], [364.14867021705, 132299410.0], [365.143392649651, 42979349.0], [373.13035299357, 19528621.0], [375.111094687722, 568049382.0], [376.111995370639, 271597888.0], [377.106990479324, 108165315.0], [378.108779821015, 22975281.0], [420.247671297531, 27440183.0], [421.171688653814, 10506179.0], [437.166396736386, 13112392.0], [465.161043379028, 95478801.0], [466.161597834963, 34006381.0], [467.158862655379, 15850483.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "75", "compound_name": "C010", "retention_time": 271.76, "retention_index": 1815.416667, "peaks_json": [[74.0648599976579, 2331310.0], [74.0982071329357, 3142939.0], [76.0323849976885, 41159396.0], [76.0656850092731, 960931.0], [77.0318554097471, 3598305.0], [77.0356123879505, 802203.0], [78.0292364748547, 1630024.0], [78.0968370928729, 805407.0], [78.126403291789, 3508136.0], [88.0656518070162, 3106235.0], [89.1201327533686, 992913.0], [90.0931616108975, 1791039.0], [90.1264570206002, 4857057.0], [92.1071978257648, 1045033.0], [94.1545338523452, 1447377.0], [102.12638819522, 975325.0], [104.093832270658, 1123315.0], [106.121149318186, 1509883.0], [106.154615341325, 4796750.0], [107.129167494293, 13689262.0], [108.055341626043, 819902.0], [108.135284721264, 2737937.0], [110.182750747843, 1218393.0], [118.154533734757, 2252994.0], [120.048795134363, 3118905.0], [120.05545372843, 56476390.0], [121.054939976441, 2509121.0], [121.058853766603, 2346478.0], [121.143231934286, 1530140.0], [122.05225135748, 2219120.0], [122.149384569157, 5315545.0], [122.182667284706, 1784125.0], [132.054968772294, 50763489.0], [134.182677176262, 1063888.0], [136.084083848357, 13966342.0], [137.059767795561, 3523393.0], [137.086878523654, 1417796.0], [138.065827841144, 3737295.0], [138.177598969977, 8467784.0], [148.083736037499, 5722935.0], [149.092952214733, 5539138.0], [164.111658794654, 4781676.0], [165.121264645112, 1118782.0], [180.139897761474, 1839367.0], [186.261753445419, 1688923.0], [195.161718039649, 597703.0], [196.16779925966, 5153378.0], [212.196331609314, 1044901.0], [213.205413147112, 4823461.0], [214.178492134033, 872909.0], [226.089494356547, 3428859.0], [229.234200053831, 1071342.0], [244.252742066233, 899323.0], [259.274769771321, 597513.0], [260.281072617886, 2767658.0], [261.290643863973, 1208492.0], [268.404490305895, 1198600.0], [276.312141526377, 951628.0], [277.318313142441, 3816700.0], [293.346593882399, 726925.0], [309.375250457867, 899895.0], [310.381078919844, 4659988.0], [311.387345297053, 24286684.0], [312.394070075839, 77119451.0], [313.396963036504, 15398452.0], [314.390552944335, 3065575.0], [314.399778898154, 1276942.0], [326.410558591205, 1457581.0], [327.385217336887, 700689.0], [327.416815902898, 1481974.0], [328.391885626277, 2521764.0], [329.397982197985, 13276722.0], [330.403963356557, 41962736.0], [331.407288294656, 8294118.0], [332.4002214553, 1539765.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "79", "compound_name": "C009", "retention_time": 224.1, "retention_index": 1606.578947, "peaks_json": [[70.0651474139309, 139112424.0], [71.0684902270135, 7777594.0], [74.0420803705567, 172011602.0], [76.0389064937465, 12494321.0], [80.0494584523359, 10633142.0], [83.0311553711466, 9481154.0], [83.0365713984882, 11928816.0], [84.0444187108419, 781379004.0], [85.0475543482753, 29552029.0], [92.0526415544073, 23291723.0], [96.0263971718118, 8694130.0], [97.0760843858935, 5191823.0], [98.0420971537648, 44148659.0], [110.042094933292, 17569164.0], [112.057757845851, 120425308.0], [113.060878117354, 11530464.0], [113.065475349947, 29433959.0], [115.068660545159, 14885084.0], [117.096785073614, 41610153.0], [128.088974937905, 3176257102.0], [129.084336283751, 31726391.0], [129.088599822012, 154452062.0], [129.092243327164, 193059260.0], [130.085882872455, 105974980.0], [130.091953806764, 12436064.0], [142.104728421893, 1378680520.0], [143.099515155453, 17230789.0], [143.104305019259, 69973033.0], [143.107987575828, 104807155.0], [144.101457214594, 47262430.0], [144.107604158414, 87979954.0], [147.09517119681, 9341143.0], [154.068219317632, 44835481.0], [157.067782241913, 61769597.0], [157.115438273807, 22409692.0], [158.063016986513, 148590120.0], [162.089012638044, 38410164.0], [163.112375602318, 67297177.0], [163.116061438833, 29137485.0], [166.071517232473, 2637997.0], [169.091734615225, 7240314.0], [169.115450239152, 13324067.0], [176.091971992079, 11420700.0], [198.076865393911, 11317317.0], [202.107669445246, 99282092.0], [216.050840264917, 25368748.0], [216.123457137849, 89587360.0], [217.125002543748, 19623810.0], [227.103101110301, 34734291.0], [230.102912184687, 1431679218.0], [232.099695135799, 98655211.0], [236.131918237478, 28315772.0], [240.087635671579, 8305788.0], [241.154860899519, 32994751.0], [243.134204923439, 100268651.0], [244.118620160097, 81705892.0], [245.126148690942, 84188858.0], [246.118713398318, 68986602.0], [246.13394892703, 10503956854.0], [247.135560589937, 1079597157.0], [248.130785854386, 761465084.0], [249.135473253515, 64125725.0], [258.157992411573, 33386236.0], [259.141670012822, 42922962.0], [260.094530835753, 26697267.0], [273.121623153072, 26043763.0], [274.12860026311, 102801870.0], [275.131105637184, 14079930.0], [330.136661226378, 17935324.0], [332.115055198097, 33155258.0], [348.147799838405, 311563864.0], [349.148833391025, 70017143.0], [349.20868703784, 42455220.0], [350.144280194407, 39912646.0], [350.2040314465, 121155420.0], [363.171374525576, 196318825.0], [363.175076842359, 32440531.0], [364.172728479024, 53615436.0], [365.168566275393, 17869772.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "60", "compound_name": "C011", "retention_time": 322.28, "retention_index": 2083.777778, "peaks_json": [[76.283885200383, 48758943.0], [76.5338715278987, 7330057.0], [81.033530773467, 24285748.0], [103.057424266746, 75855115.0], [111.026113437095, 11609338.0], [125.041734730414, 4160199.0], [143.052306505082, 69840390.0], [144.053895325187, 9336526.0], [153.072839624251, 4520937.0], [177.076273317809, 24683428.0], [181.067313356117, 5000321.0], [189.076124128862, 137616624.0], [191.091545005862, 1271941341.0], [192.093082227574, 162051910.0], [193.088516871839, 79021596.0], [203.05526208632, 7596834.0], [203.091758399588, 16094434.0], [204.099524919261, 479242795.0], [205.053116336146, 17657713.0], [205.070877855025, 12997271.0], [205.098648436094, 35529589.0], [206.096652118325, 38137097.0], [207.068717751505, 5872517.0], [215.091963730439, 57346579.0], [217.071268460144, 101151529.0], [217.107439740029, 3008061011.0], [217.120599219026, 18976724.0], [218.071421909215, 7584138.0], [218.111157422962, 135615929.0], [219.067855798403, 8668305.0], [221.084188869749, 459386964.0], [222.082806852273, 62375377.0], [223.081082300298, 43091167.0], [228.099433659776, 13084548.0], [239.055166037926, 12858835.0], [239.094698448033, 55801273.0], [241.091558016218, 4820209.0], [255.086475307821, 14656926.0], [265.110639707297, 430889044.0], [266.110398522331, 62537248.0], [267.107664435978, 35879260.0], [291.126272427249, 232033331.0], [293.122582892229, 21633679.0], [303.125958014117, 19190277.0], [304.134521280581, 20404876.0], [305.141591931944, 3473641239.0], [306.142075983677, 691061412.0], [307.137742387683, 338327260.0], [308.140557563281, 44039918.0], [316.133244628652, 16028985.0], [317.142174241451, 23656199.0], [318.149353523284, 1793017305.0], [329.142182403421, 12334206.0], [343.156260753335, 85679829.0], [344.158945743286, 19266508.0], [367.160275896842, 105372219.0], [392.168333222764, 7002831.0], [393.176681587806, 80010031.0], [432.200378434683, 189476983.0], [433.206131669451, 102761038.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "55", "compound_name": "C013", "retention_time": 471.03, "retention_index": 3168.684211, "peaks_json": [[78.0419730877832, 2368518.0], [78.0464517452347, 27659608.0], [80.0575686138474, 4852405.0], [80.0620726266786, 4335717.0], [82.077723849543, 3241627.0], [84.0889032082991, 2934749.0], [85.1012327448111, 8558262.0], [92.0621020014837, 11793478.0], [96.0889143149327, 18526121.0], [98.1045714716139, 4956771.0], [112.120196247652, 2328365.0], [118.073209605885, 6628830.0], [124.120146441277, 10267058.0], [125.132492269073, 14066785.0], [127.057380136281, 12437446.0], [130.080821990819, 8893887.0], [134.108970068474, 12657216.0], [139.148071045442, 3719823.0], [141.070083319782, 9973131.0], [144.093492865764, 5476298.0], [148.120067269518, 10514748.0], [151.057275342057, 8171723.0], [155.087332200892, 36078426.0], [156.092934927972, 5701562.0], [160.039216264642, 6051499.0], [168.096079823693, 12854502.0], [170.108456088609, 2102886.0], [172.120083708266, 5486472.0], [172.124571647352, 4753634.0], [194.197954365635, 1845731.0], [207.101729466849, 212452545.0], [209.135564514886, 2376859.0], [222.094125600635, 10427549.0], [228.187305885476, 10580455.0], [235.151268874707, 6223489.0], [242.19810450196, 1584414.0], [257.217653559754, 1323921.0], [264.10498266712, 7730254.0], [286.129147867981, 12690420.0], [297.257846347009, 7339027.0], [300.280767325326, 2056178.0], [303.213698613085, 7998748.0], [311.273627575072, 8091654.0], [312.277993856253, 1416664.0], [313.053036971607, 25723968.0], [314.296557915216, 11593408.0], [345.260912454812, 10465506.0], [353.320009154806, 61523306.0], [355.326724319955, 3463336.0], [357.136488012862, 9980274.0], [416.346688843113, 1895680.0], [430.361629333123, 1348470.0], [457.382680900654, 882862.0], [624.30876303981, 31553514.0], [626.306607666438, 7713203.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "32", "compound_name": "C041", "retention_time": 122.44, "retention_index": 1079.198718, "peaks_json": [[73.0841293753643, 962537.0], [92.9922681974622, 25809589.0], [93.5236243719193, 7832508.0], [93.9918503397022, 4037554.0], [94.9892593290089, 9273560.0], [102.528897846033, 5258508.0], [103.032878700634, 5618676.0], [106.048287181011, 17919228.0], [116.082937025519, 19358163.0], [116.088997408008, 2749072817.0], [116.093789141941, 21174548.0], [117.085953932526, 5958559.0], [117.088526521735, 137197201.0], [117.09226575013, 144026411.0], [117.095343138483, 3078493.0], [118.085738968471, 93658275.0], [118.091857064635, 7792967.0], [118.095506285782, 3082221.0], [120.088840757968, 158124.0], [129.052817882804, 2757896.0], [144.047597981883, 6935455.0], [154.03180616847, 40749504.0], [155.035134922158, 4354801.0], [156.011148185837, 2560241.0], [172.042203916163, 16922092.0], [178.047197818956, 372134.0], [190.107642341182, 143044792.0], [191.109992585577, 20336483.0], [192.104283767627, 9359612.0], [204.050979060253, 4818700.0], [205.059630310281, 24572956.0], [244.042971889438, 1521120.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "26", "compound_name": "C050", "retention_time": 128.53, "retention_index": 1117.761905, "peaks_json": [[72.0264235348245, 4721310.0], [75.0234110401587, 7374271.0], [75.0288404069534, 9420937.0], [86.9717728755449, 9553539.0], [88.9509947069327, 6380434.0], [97.088645546243, 920854.0], [100.00330732202, 18214503.0], [102.073359041231, 484549126.0], [103.002973695426, 21838182.0], [105.0182950443, 11385761.0], [108.947110640446, 3717342.0], [111.104289675305, 332703.0], [121.013504188071, 6619997.0], [125.115354944476, 203282.0], [126.07873680909, 3985431.0], [126.09126504704, 166277.0], [135.029243788737, 15067415.0], [136.028743365687, 1890760.0], [138.12768595069, 120407.0], [139.135466943364, 514343.0], [141.114666977312, 105023.0], [154.12267450124, 570893.0], [155.125838888868, 379417.0], [164.056158349268, 17940696.0], [169.146107075272, 101177.0], [202.089475090678, 1676418.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "21", "compound_name": "C069", "retention_time": 130.09, "retention_index": 1125.190476, "peaks_json": [[86.0056992427902, 2711333.0], [101.02092811015, 3817939.0], [102.01824104698, 2389368.0], [103.044500912426, 2599397.0], [134.021244935394, 7182554.0], [146.008780268064, 1367318.0], [147.080421965043, 14473000.0], [148.078270560108, 1986369.0], [150.063347848235, 15005563.0], [160.024341555837, 18657982.0], [161.023889637628, 2526313.0], [162.021068924533, 1259410.0], [162.08910170411, 10872364.0], [163.08856145602, 1564931.0], [164.085896362468, 2996801.0], [192.068147602328, 1778215.0], [205.093030465047, 15763166.0], [220.081704158572, 39287616.0], [235.106747182104, 27798083.0], [236.106761692076, 1814974.0], [237.101952207865, 2170725.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "52", "compound_name": "C014", "retention_time": 149.98, "retention_index": 1221.770833, "peaks_json": [[71.0059844923227, 3825886.0], [71.9719666199499, 2166479.0], [71.9900274909774, 5812873.0], [74.0056852185202, 1536988.0], [74.0420925124285, 85880395.0], [79.0160789578856, 8574277.0], [85.0216594051064, 4514728.0], [87.031715406872, 3536909.0], [88.0207532276727, 7725109.0], [96.0370376132644, 1390446.0], [97.026526300911, 1733657.0], [99.0373282728119, 46094181.0], [100.040639660483, 1317843.0], [101.016609964186, 4393447.0], [101.034181851708, 2732012.0], [101.982609735342, 9545469.0], [102.000154630876, 3315030.0], [114.02337740682, 1266787.0], [115.998233384024, 4797001.0], [116.002585802064, 3777476.0], [116.999837201447, 3953446.0], [119.027195812781, 3269929.0], [124.124646735598, 2915545.0], [126.977832876968, 2581375.0], [128.993436567228, 1392319.0], [134.008812371911, 2838933.0], [139.014200420375, 5051498.0], [141.02968959348, 1858095.0], [143.008967679257, 1557248.0], [148.078032847282, 11287010.0], [150.057633341253, 2497984.0], [153.047823262435, 6054496.0], [155.045390031855, 1862038.0], [156.029483507169, 6196916.0], [157.024814767971, 15561377.0], [158.024371181576, 2235917.0], [159.040363777896, 6614978.0], [171.076628128387, 174884309.0], [173.056092525207, 246443371.0], [173.073320230047, 11930444.0], [174.055469266463, 32241937.0], [174.064431830768, 4896433.0], [175.052942497634, 10359429.0], [188.079602574762, 3753549.0], [189.087411152082, 1350660743.0], [189.102579433817, 5548747.0], [191.066172973803, 28653602.0], [192.066343508406, 3746252.0], [192.085666376903, 5235061.0], [193.062734540397, 1479505.0], [204.110859488613, 15338874.0], [248.077454886349, 1066716.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "37", "compound_name": "C029", "retention_time": 153.57, "retention_index": 1240.46875, "peaks_json": [[70.0777148746335, 4628348.0], [71.0311889268447, 10348800.0], [72.0264171131849, 4675511.0], [75.5237480195228, 3311751.0], [80.5341111230064, 1113203.0], [84.5289499790363, 904070.0], [84.9978676202449, 475483.0], [85.9877142058692, 13691265.0], [88.0577152937335, 40756276.0], [89.0572770956514, 1887066.0], [89.0610580243452, 1120093.0], [89.5393289823848, 733999.0], [90.0369470098526, 22547940.0], [90.0546281186615, 1708505.0], [94.0319706510303, 4266384.0], [96.0933494808596, 4367354.0], [100.003329723351, 12633966.0], [101.028937252588, 1252272.0], [102.018321047491, 1947749.0], [113.023726033145, 15565750.0], [116.044729014453, 1283033.0], [116.052564867506, 568978681.0], [118.049483279673, 21775168.0], [118.055881458895, 2063016.0], [118.059401491989, 277881.0], [120.028311671125, 1667067.0], [132.029600927707, 72202424.0], [132.076033673692, 1072851.0], [132.083789233333, 199563995.0], [133.085424266122, 52777052.0], [134.081030944495, 7990463.0], [143.039590667104, 3994312.0], [159.07085776526, 16908275.0], [160.070533147222, 670731.0], [161.067967200907, 6626488.0], [179.052187349018, 19960617.0], [234.098540246274, 14389094.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "128", "compound_name": "C006", "retention_time": 156.39, "retention_index": 1255.15625, "peaks_json": [[70.7588135394428, 14991229.0], [74.7662475018644, 269297750.0], [75.016693771762, 29126586.0], [75.0358175233067, 9683738.0], [75.0436628332073, 197475092.0], [75.2660151925286, 27199590.0], [78.5223824605991, 12084905.0], [83.0855323069538, 6916753.0], [88.9509687651041, 12259177.0], [97.1012165180785, 4604582.0], [102.073379819497, 837785663.0], [102.966588569368, 33034000.0], [103.076739132831, 42621008.0], [104.982277886207, 21328382.0], [106.961542715112, 16081790.0], [117.018558321006, 43095678.0], [120.977112424336, 38610175.0], [120.986936580287, 28935811.0], [122.966061358401, 18192433.0], [134.016825192648, 17144452.0], [134.992736602514, 117711148.0], [135.992431091763, 12362634.0], [136.97203610622, 45386657.0], [137.008539212761, 22519528.0], [138.98766081822, 15110335.0], [151.033814496838, 272227238.0], [152.023596394154, 24841802.0], [153.003234825472, 90613709.0], [154.002895093264, 8609436.0], [154.982603098801, 33086643.0], [162.969599065729, 26713375.0], [164.949017356284, 27534145.0], [164.958664331128, 23625901.0], [164.985398334148, 25389803.0], [166.937836070126, 19164699.0], [166.974334619108, 28461065.0], [174.112685389085, 517888524.0], [175.11227584893, 254429632.0], [176.109560999585, 158140762.0], [176.985228265269, 26487199.0], [177.021621757925, 9512380.0], [178.964460933321, 34623609.0], [178.974209348109, 14658166.0], [180.943766607239, 7866133.0], [180.953527623547, 142688555.0], [180.980270856347, 15965220.0], [180.990006852001, 11759420.0], [181.952844778769, 14522204.0], [182.96930422492, 51123547.0], [189.02180578818, 99746274.0], [190.021152071509, 15336510.0], [191.000788518724, 437422428.0], [191.018428830595, 9926302.0], [191.037333648262, 7804646.0], [192.000494040896, 68163234.0], [192.006521159849, 1452465.0], [192.980256377332, 286998284.0], [192.989947314694, 21968400.0], [192.997640514717, 45716233.0], [193.016642366897, 92056978.0], [193.979542320976, 42401897.0], [194.016131240973, 14090996.0], [194.969366652325, 11015434.0], [194.977046289398, 27012078.0], [194.995741026565, 28032930.0], [195.005549961273, 41937251.0], [196.975026481271, 20217719.0], [196.984748552794, 19874468.0], [198.96424566449, 72346017.0], [199.963297827263, 5467044.0], [205.053221806375, 82933387.0], [205.107620579478, 111245150.0], [206.052336167493, 10720154.0], [207.032138830925, 426977902.0], [208.031440261093, 57430606.0], [209.011369194115, 302828720.0], [209.029050079901, 50708168.0], [210.010617857715, 35883223.0], [210.991801987911, 128071549.0], [211.000480092161, 743842504.0], [211.00805688742, 26890676.0], [211.027173442447, 12370620.0], [211.990611024149, 18083679.0], [211.999243763015, 65527692.0], [212.004888193957, 7737601.0], [212.987548322924, 12961451.0], [212.997492056665, 46711226.0], [213.003907930306, 6906171.0], [225.052738922709, 1011271502.0], [225.057028375661, 91255219.0], [226.05171265661, 114411575.0], [226.057514686039, 8046737.0], [227.022393265404, 18515063.0], [227.032031600798, 154824168.0], [227.053121853469, 84022808.0], [229.001419391767, 27757772.0], [229.012369236307, 28514573.0], [251.985356435974, 8570399.0], [252.993951473513, 57191251.0], [255.007906060993, 55431372.0], [267.009873325928, 175596459.0], [268.009674826672, 25470696.0], [269.006733543281, 13560432.0], [269.024042851997, 91390111.0], [270.02371331098, 13571218.0], [271.021086849643, 9829234.0], [283.039247376978, 1276736941.0], [284.039500186972, 189359258.0], [285.036092118329, 127250506.0], [286.036455644033, 7350962.0], [295.607327049769, 8665637.0], [297.796218685009, 9363913.0], [298.06385192993, 71565456.0], [299.039524081663, 22991839.0], [299.071009675447, 17982471221.0], [299.091280733541, 94471375.0], [299.105750743283, 19854776.0], [300.071429803414, 3279781647.0], [300.354869573157, 8525114.0], [301.067910960327, 1817775689.0], [302.066664426294, 211425913.0], [302.596538333077, 8124158.0], [303.063261329832, 58372101.0], [313.087644860317, 20393419.0], [314.094743792248, 1024035232.0], [315.094383693371, 179663587.0], [316.09117729535, 96776013.0], [317.091528595518, 10329818.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "35", "compound_name": "C037", "retention_time": 164.57, "retention_index": 1297.760417, "peaks_json": [[88.065648072109, 2909417.0], [100.05774324508, 570828303.0], [104.052663354691, 113057636.0], [115.039365172821, 6912201.0], [132.039935340714, 13068261.0], [150.084318938918, 3273009.0], [151.057218718849, 5621473.0], [174.101827649603, 69576952.0], [174.121707683095, 41793928.0], [174.129399107662, 26043834.0], [175.074182132731, 8755034.0], [176.080082088973, 6953227.0], [176.115263922415, 58860549.0], [177.087385610171, 12117618.0], [177.112969447331, 58005786.0], [178.071552708833, 4329893.0], [184.102504790013, 4927512.0], [188.037593629224, 28574515.0], [188.055489248915, 19926891.0], [190.052504774761, 9071110.0], [240.087098126988, 13755638.0], [246.115844704042, 147165843.0], [247.11526397017, 16371542.0], [248.112516183694, 15630764.0], [248.125810692553, 33707017.0], [248.131422378151, 2161708928.0], [248.146915664032, 18210297.0], [249.13338272019, 294557644.0], [250.129606017071, 227935940.0], [251.106719477652, 21879037.0], [251.128730170043, 22443020.0], [254.045550223759, 639791.0], [276.123899136767, 500776763.0], [277.126049507598, 77562674.0], [278.122767633947, 41927737.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "43", "compound_name": "C021", "retention_time": 174.46, "retention_index": 1347.777778, "peaks_json": [[72.0264091966997, 7472857.0], [88.0577088714458, 75511733.0], [100.021291862912, 145425986.0], [115.074466691225, 16771253.0], [116.052582380058, 482773646.0], [117.053536429165, 30325084.0], [118.049377960975, 14118270.0], [144.047587075185, 25734799.0], [144.065861001757, 21394752.0], [152.106985820201, 1914175.0], [172.097257258321, 132490527.0], [174.039898822532, 56190890.0], [188.092123859557, 2852792256.0], [189.092734875815, 363952910.0], [190.095005392376, 10870144.0], [192.050464793393, 8973928.0], [204.112556460432, 63942318.0], [204.123376447631, 12719839761.0], [204.134676198312, 66737867.0], [204.139941497902, 46318871.0], [205.122632691615, 1150416823.0], [205.126662299229, 458925490.0], [206.120266399826, 887840102.0], [206.126113762009, 75294274.0], [207.124053272438, 77824785.0], [208.117049207678, 12307457.0], [215.145969010933, 4760385.0], [216.088392455766, 405059144.0], [217.086705454619, 37923505.0], [218.06595654972, 27566454.0], [218.090280660191, 42294660.0], [218.102483700947, 814574173.0], [219.101982405783, 183247942.0], [228.110874054133, 11293007.0], [260.131785679153, 11160513.0], [262.110673670276, 31458181.0], [278.141910039176, 689863784.0], [279.14171697765, 106291754.0], [280.138379911323, 68542502.0], [290.105762618935, 8621932.0], [306.136776606337, 161984129.0], [307.137483661718, 26795541.0], [308.134616672218, 10569487.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "52", "compound_name": "C016", "retention_time": 179.44, "retention_index": 1372.929293, "peaks_json": [[72.7865413795848, 11053016.0], [76.0213646333752, 59206242.0], [86.0420870540736, 225533571.0], [87.0624776950782, 21372082.0], [94.031968242506, 5379284.0], [99.0624848569809, 8373743.0], [101.065578958178, 580382063.0], [102.065087486925, 29099700.0], [102.068929955634, 24457328.0], [103.062411030714, 19116993.0], [117.07243604453, 328676795.0], [118.072671501619, 17259686.0], [118.076366276482, 22067336.0], [119.070202511149, 13483430.0], [129.08861813606, 20358954.0], [129.092276040002, 25640101.0], [130.06011952178, 9655585.0], [130.067560646277, 74460539.0], [130.085939269477, 14047444.0], [131.051786739069, 77155784.0], [131.057228836848, 5892782.0], [132.053815168466, 9945148.0], [162.07652189767, 28278876.0], [166.071447902565, 2131407.0], [176.091961706958, 20359637.0], [177.039595821552, 14107543.0], [186.112644914298, 35742801.0], [187.083534505033, 2872457.0], [202.107788980815, 334102807.0], [203.091631632482, 47452203.0], [203.107437976876, 31819921.0], [204.078652652347, 15905573.0], [205.075050681063, 12835558.0], [209.110379746737, 8896653.0], [218.138865175698, 1509022704.0], [218.151727223505, 14813284.0], [219.139434277936, 162304737.0], [220.135999858668, 122208241.0], [221.140005152944, 9266678.0], [222.11182652092, 5070439.0], [224.133938402791, 5579137.0], [231.086793174909, 17467855.0], [232.082126936244, 4650017.0], [232.099725623874, 5669989.0], [291.150168877686, 853154478.0], [292.157980784891, 403452660.0], [294.155602988375, 31675973.0], [295.156542751759, 3658441.0], [322.14914268189, 3261459.0], [323.007108119393, 35075548.0], [401.984380095051, 5308469.0], [443.139940152175, 432200.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "39", "compound_name": "C025", "retention_time": 220.4, "retention_index": 1588.172043, "peaks_json": [[86.0546034160969, 4233859.0], [98.0546561234615, 5879036.0], [98.0600901779517, 9026381.0], [99.0678953395317, 3983913.0], [101.029104891615, 990685.0], [101.995140172271, 1181568.0], [114.073423022262, 62662130.0], [127.03222555692, 4696514.0], [127.081178438345, 10999132.0], [128.040085859381, 724327.0], [130.060045045821, 3511701.0], [143.06934696188, 19506953.0], [153.060394297876, 3832725.0], [154.992258346541, 18574763.0], [156.034779027088, 4913091.0], [157.089745216771, 178506862.0], [158.089661285724, 20609457.0], [181.079057613068, 5811601.0], [182.969290052984, 13920969.0], [209.098070023574, 2202098.0], [211.000467232136, 118673095.0], [211.107760650974, 15493946.0], [211.99957568137, 9779204.0], [212.117038306675, 3905392.0], [212.997496375256, 7444415.0], [227.03220797037, 13974530.0], [229.011784503816, 11805841.0], [237.016166597947, 11812605.0], [239.055356959183, 6727059.0], [240.050700289777, 3245809.0], [240.058987122192, 2666957.0], [253.047743932437, 8591863.0], [257.113532295932, 37477567.0], [258.097829676371, 104316303.0], [283.061035728532, 1483604.0], [329.15312761282, 16717103.0], [341.207275674194, 849848.0], [342.149108121168, 8368804.0], [343.149777233033, 14251513.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "52", "compound_name": "C015", "retention_time": 235.46, "retention_index": 1656.403509, "peaks_json": [[81.5257171655814, 2342972.0], [116.088989702621, 366927024.0], [117.088566719023, 18779495.0], [117.092247982898, 18608741.0], [118.085751190676, 23496966.0], [125.053035248521, 14136115.0], [132.075896410065, 24306761.0], [132.083778515899, 333711935.0], [132.089601787336, 6373323.0], [133.0728587722, 4553810.0], [133.087207459741, 24346673.0], [134.081033973201, 12128052.0], [140.076335084148, 17890106.0], [142.085157136161, 42269261.0], [143.081040162173, 15954185.0], [144.047595179679, 28255023.0], [159.070534507671, 80444141.0], [160.070519411508, 3549888.0], [161.067881506645, 3548441.0], [162.05799001229, 1293169.0], [169.078970408662, 17221701.0], [174.076337630878, 18631839.0], [190.088324913941, 66324581.0], [190.125274394584, 33897102.0], [199.072442726318, 13117215.0], [202.073511069937, 96350788.0], [204.051039571696, 31718126.0], [211.027422474273, 15347040.0], [227.066888327164, 10205330.0], [228.050593694055, 6971599.0], [230.129433815993, 22675313.0], [231.133869389741, 403614327.0], [233.13059513764, 91994730.0], [234.13482856447, 3513995.0], [238.038440194626, 10702414.0], [239.037391060781, 1905808.0], [240.034854912293, 7657400.0], [242.102443600672, 14934741.0], [244.081901779873, 12468537.0], [245.089202126751, 44768875.0], [252.053950481703, 757229.0], [258.120872110843, 149452229.0], [316.121419149075, 38568672.0], [317.12223565963, 7838937.0], [318.119318279455, 4981470.0], [326.086565186981, 916483.0], [326.108780005433, 171435050.0], [326.117824946546, 2488856.0], [327.10935199278, 40422930.0], [333.147777169734, 16086741.0], [422.166173727523, 2682476.0], [423.167519530481, 10948363.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "119", "compound_name": "C007", "retention_time": 255.61, "retention_index": 1743.632479, "peaks_json": [[74.7662269069405, 28659501.0], [75.0165394537007, 5408289.0], [75.2655505326648, 4908677.0], [78.7739813661436, 5229360.0], [85.0760482452284, 4319555.0], [85.2687580277009, 4315013.0], [89.2764898057007, 16566122.0], [89.2782060538666, 3983713.0], [89.5264619681224, 2672321.0], [96.783784673388, 8099779.0], [101.041713200275, 48886049.0], [102.041281120941, 2174203.0], [115.020972177741, 7215871.0], [119.052038377979, 7917522.0], [136.972071099239, 17080140.0], [151.033807130423, 14926420.0], [154.982575945852, 9596911.0], [164.958667018442, 13730826.0], [166.055671420874, 4951709.0], [178.974200966683, 10155080.0], [180.953525448273, 27142382.0], [180.990025741337, 6341291.0], [181.952867865781, 7869793.0], [182.969329530525, 23307021.0], [192.000421566834, 9112943.0], [192.989918180386, 21827190.0], [192.99778111437, 20801165.0], [193.016544790042, 12470944.0], [193.979653193508, 6913030.0], [195.005686443198, 35570417.0], [196.00493437914, 5265356.0], [196.984750877344, 24453721.0], [197.002488746995, 3118590.0], [198.964265232886, 21423295.0], [210.028921411283, 5615519.0], [210.991145612806, 26675189.0], [211.000507408305, 293063162.0], [211.00515948695, 12209486.0], [211.999398375777, 34586347.0], [212.004861571041, 12406371.0], [212.979805239834, 5609871.0], [212.9975042017, 26197580.0], [213.003978112468, 10831067.0], [225.01612303133, 22333511.0], [225.052797955866, 206057626.0], [226.060565492441, 3389954.0], [227.032302406818, 46629127.0], [227.052799888971, 12772356.0], [228.031372303201, 28605623.0], [229.012120567941, 23810729.0], [229.028836269725, 18833607.0], [241.047341352483, 207906852.0], [242.046565131286, 15825096.0], [254.972846682584, 13531396.0], [255.008483887711, 15342672.0], [256.071141377417, 81909414.0], [268.987902111948, 14254738.0], [269.023065645751, 20126306.0], [283.038975322888, 87835245.0], [283.077223603392, 4240542.0], [284.038765682836, 36332439.0], [284.047847560166, 16876475.0], [285.020856469373, 71628001.0], [285.037117625006, 14819510.0], [286.018722030541, 14289135.0], [287.015806645616, 11277972.0], [298.063602401123, 17817095.0], [298.100712112463, 63986131.0], [299.071055799686, 2128008628.0], [299.103103081617, 14588373.0], [300.071132690599, 357671126.0], [300.095600251131, 11128855.0], [301.067944921725, 214638799.0], [302.066308739279, 27960543.0], [303.063902404178, 11641821.0], [313.08710828569, 37410519.0], [314.094913595715, 111538353.0], [315.102720545797, 468877656.0], [316.102908849083, 85560040.0], [317.098942117172, 45726750.0], [318.100567641456, 7513554.0], [327.066907433148, 12653985.0], [328.110559855461, 95255437.0], [329.108582685471, 12644630.0], [330.106930570537, 10213951.0], [341.081343197731, 276960092.0], [341.11888367427, 11101014.0], [342.082160954159, 54098458.0], [342.127028260288, 21039635.0], [343.076683676259, 26248533.0], [343.125939758345, 5494072.0], [344.079681545077, 3228995.0], [355.096548498127, 5639384.0], [357.053452616687, 770518.0], [357.112852227816, 1419826813.0], [358.114507264212, 308133709.0], [359.109392208617, 135315300.0], [360.10918270164, 21795318.0], [361.106769057519, 2647198.0], [370.121305630407, 77253072.0], [372.117239703046, 7842658.0], [373.090157801307, 154307401.0], [374.090145897151, 40529125.0], [375.086930821141, 14879746.0], [376.088465780235, 3201446.0], [387.141801800076, 194716594.0], [388.14272049295, 54288141.0], [389.121794330345, 51552580.0], [389.139716910748, 26455325.0], [390.122870081354, 15811973.0], [390.14085468152, 4743299.0], [391.117665384179, 7388552.0], [415.13661717973, 18122344.0], [416.13820741755, 5229472.0], [417.134378998117, 2097641.0], [445.147054985178, 149695331.0], [446.149250684875, 44505012.0], [447.142729535056, 21358582.0], [448.145457454299, 5816090.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "31", "compound_name": "C042", "retention_time": 271.39, "retention_index": 1813.489583, "peaks_json": [[73.0496913278189, 28814308.0], [77.1200656369992, 2610968.0], [78.0116637721411, 1903654.0], [82.5993944596822, 2937109.0], [105.14829183878, 6300835.0], [120.052745765447, 1591256.0], [121.04598949235, 6258690.0], [124.163519100232, 5753581.0], [127.06855868316, 6761920.0], [135.077108142192, 4645122.0], [137.941234310306, 5497287.0], [142.085584756459, 19497605.0], [157.11542090916, 241699352.0], [170.234042335997, 4071716.0], [181.149572704242, 5692404.0], [182.074490789042, 9160864.0], [187.102405332504, 3278126.0], [187.108071237175, 8927372.0], [196.08992454356, 4156821.0], [197.0977124259, 4237990.0], [197.177720887346, 10094494.0], [210.069579445585, 4771734.0], [225.092168639625, 12436256.0], [240.135122398135, 10899504.0], [256.1657476594, 171285128.0], [257.168967084637, 18606029.0], [258.162446023868, 14108970.0], [278.291413696853, 3978698.0], [286.414411533465, 4701336.0], [287.113120857513, 14834782.0], [373.20242050704, 7382425.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "133", "compound_name": "C004", "retention_time": 281.14, "retention_index": 1864.270833, "peaks_json": [[73.0442774196692, 43427043.0], [76.7877765636581, 36867611.0], [82.0287764397131, 14403247.0], [84.0264189057457, 44227273.0], [87.0261244420359, 8119251.0], [89.0417212260272, 300309561.0], [90.0413382064351, 20241402.0], [90.0453293598109, 10529116.0], [91.0210449471361, 6002447.0], [91.0574195592591, 77536294.0], [92.0570057716064, 6831570.0], [100.021290957126, 40776047.0], [101.041722098231, 38070287.0], [102.037003084157, 14788815.0], [103.057402645866, 742366453.0], [104.056941844155, 50265736.0], [104.060640427731, 32476058.0], [105.036669173611, 4356477.0], [105.054350992755, 36464664.0], [105.072814053772, 42586321.0], [107.052274593264, 21289591.0], [111.02610348604, 12029133.0], [114.036949079325, 17218401.0], [115.044830373125, 17317329.0], [115.057399403328, 16868654.0], [117.036565950721, 250369120.0], [118.036189570718, 18095275.0], [118.040028705771, 25210706.0], [119.015816266648, 5679009.0], [126.036946884123, 11074836.0], [127.057374364192, 14534823.0], [130.036220392438, 62692526.0], [130.039995757391, 64758855.0], [133.067622940029, 155881977.0], [142.068329871816, 165445429.0], [143.070182252456, 18651954.0], [144.083841374779, 11601770.0], [145.06788275214, 20209322.0], [152.05263386683, 20108742.0], [156.047360880423, 9705058.0], [163.060372867003, 65510626.0], [165.057216241631, 11870122.0], [170.063258457184, 16748280.0], [173.068039789864, 43110036.0], [173.086694269178, 201267523.0], [175.060488740021, 36958850.0], [175.083532346585, 41712896.0], [176.061460287086, 15926551.0], [182.063212995492, 28363578.0], [186.09429568096, 23735661.0], [189.076169715928, 825029623.0], [191.072951063098, 51478583.0], [196.078730622868, 11852501.0], [198.094356625603, 30089811.0], [200.055578733836, 21240668.0], [200.110164270208, 18637146.0], [201.099984383691, 170434790.0], [203.055325630312, 10558307.0], [203.091763731358, 33930527.0], [205.053200643873, 18438847.0], [207.086610369153, 29693365.0], [214.962016695882, 11203354.0], [216.317732137529, 7826622.0], [217.071023488157, 72705727.0], [217.095083420724, 54995937.0], [217.121796787879, 50243146.0], [217.166426338473, 9239645.0], [217.900749229103, 7653546.0], [218.106794379465, 334685948.0], [218.111164744607, 345419754.0], [219.10442246025, 200256816.0], [221.084059323829, 134852300.0], [226.113084127754, 47047242.0], [227.116801955308, 8932805.0], [228.086848745893, 11783707.0], [230.066158666165, 13496526.0], [231.086947416196, 49649794.0], [235.119062770912, 13586188.0], [240.08721243609, 29102373.0], [242.102369579214, 23904129.0], [244.118344303396, 97250619.0], [254.102694408539, 15597106.0], [256.118437672343, 78739849.0], [260.113103825249, 47767703.0], [262.130014540454, 200988583.0], [263.138573404215, 53408535.0], [268.118306919701, 28596285.0], [270.097678093505, 12115606.0], [270.134141208722, 19974347.0], [272.113437044862, 28234289.0], [276.144462665628, 27720147.0], [277.147232129808, 769954256.0], [278.146892922202, 115217293.0], [279.143784551238, 56035231.0], [288.126437112534, 54520275.0], [289.128218919886, 16764007.0], [293.122628474483, 14301867.0], [300.144341828753, 33176785.0], [302.123699256429, 10229334.0], [302.142369213994, 57143899.0], [307.157207611693, 1278188117.0], [308.157842265781, 259423411.0], [309.153358236607, 124942652.0], [310.155034853292, 35092151.0], [313.13794281126, 9929507.0], [319.13837209334, 35159018.0], [328.158116067274, 14357421.0], [330.136513260744, 49905906.0], [331.137963917645, 11826973.0], [332.154553184823, 25824792.0], [333.160508063619, 64490793.0], [334.16898677718, 107798098.0], [335.156265735477, 16470528.0], [335.168937214244, 30819530.0], [342.136313045773, 10306765.0], [344.152591810826, 21798292.0], [350.162009338002, 27136149.0], [351.164342942217, 13379794.0], [358.167933699256, 29617511.0], [364.17811863351, 334806610.0], [365.179941921808, 79125623.0], [366.175689249457, 29985899.0], [376.178658020756, 27285941.0], [377.18063775328, 13348755.0], [390.195061114161, 13993459.0], [432.186649360652, 22112168.0], [433.192400997591, 14756847.0], [464.212596374886, 14461181.0], [465.21501265446, 8807847.0], [466.229037894481, 11598169.0], [522.237414197299, 6572270.0], [554.264791787775, 8367305.0], [555.265568698089, 6612134.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "154", "compound_name": "C002", "retention_time": 290.89, "retention_index": 1915.052083, "peaks_json": [[74.0420834639321, 120682786.0], [80.0494750602472, 12339346.0], [82.0107698705264, 8113847.0], [82.0525502295731, 60894902.0], [82.0651194565621, 69447188.0], [83.0311632951016, 17182147.0], [83.0603552165549, 26106020.0], [85.046840423611, 36500190.0], [86.0420827109742, 437807591.0], [87.0453942386005, 61802493.0], [88.0577103462022, 126672522.0], [92.0526600111699, 12421233.0], [94.0651670460976, 18848709.0], [96.0263813762539, 14381972.0], [97.0468986440212, 15794212.0], [98.0421044995257, 61798780.0], [99.06249129056, 8628267.0], [100.003287517863, 26090881.0], [104.052665196453, 62263260.0], [106.068269556965, 10590759.0], [106.894750634963, 10256492.0], [108.892711554142, 11334123.0], [108.910444165148, 11643908.0], [110.042107118335, 36696327.0], [110.908343397409, 13030309.0], [112.057747931751, 202767274.0], [113.023768186909, 24015489.0], [113.060990726567, 11748906.0], [114.073420371446, 118499512.0], [116.034576517123, 25573830.0], [118.013833408793, 16053275.0], [124.057702695463, 27174358.0], [125.053020535183, 10497273.0], [126.073371777015, 116026001.0], [128.089034552709, 1076874098.0], [129.088615400632, 49671667.0], [129.092275725785, 64644162.0], [130.050240665132, 211482345.0], [130.085929598478, 31261544.0], [131.050293706342, 20915133.0], [132.02961924114, 104192915.0], [132.047128086909, 12094980.0], [132.066113699847, 16131826.0], [136.941688061638, 81146638.0], [138.073445775264, 23634965.0], [138.939710087807, 74853849.0], [139.0686036981, 52754759.0], [139.081144509926, 34483099.0], [140.08899268638, 293228811.0], [141.092347928277, 65071812.0], [146.081595655039, 145607206.0], [147.080815648938, 17595931.0], [151.068736822218, 10434254.0], [153.084293111734, 142395683.0], [154.067420851191, 38774968.0], [154.084420613659, 52714657.0], [154.091894366848, 8040303517.0], [154.099503530777, 38324808.0], [154.104655547101, 443159050.0], [155.091615331178, 372481990.0], [155.099727288506, 1310679140.0], [155.10781250826, 49431503.0], [155.112254523726, 44722686.0], [156.105471106688, 166859587.0], [156.120166450827, 7207510907.0], [156.127862778166, 41072907.0], [157.097093417462, 32026839.0], [157.121496619714, 926586633.0], [158.099385920317, 12616679.0], [158.124946605491, 234352340.0], [160.097096389934, 45502811.0], [164.094075508998, 34423231.0], [165.084107046349, 8145865.0], [166.079422233971, 178017216.0], [166.104685302363, 80292109.0], [167.07871269313, 4507534.0], [167.082828184413, 13060281.0], [167.099713290459, 33540976.0], [168.058648244495, 5700201.0], [168.083785856497, 48614668.0], [170.082445253861, 28135897.0], [170.099553031307, 28093003.0], [174.076517369154, 49839977.0], [174.103640753562, 66052643.0], [174.112663155196, 5611399476.0], [175.112170691358, 833424254.0], [176.109466908977, 366520262.0], [176.115493491049, 47516513.0], [184.09719460417, 42599922.0], [186.112626331526, 117291912.0], [187.108107044473, 22347464.0], [194.0743897508, 8637337.0], [198.113011436307, 16774760.0], [200.128530660802, 474547422.0], [201.076108377723, 46006626.0], [201.127096169995, 52130161.0], [202.071563374098, 11705583.0], [202.125165445139, 33637559.0], [208.08987892552, 12797967.0], [211.10767888855, 43890336.0], [212.12878309912, 45875600.0], [213.13636807691, 35030810.0], [214.107807984073, 285748748.0], [215.091931295473, 234180262.0], [215.110674585538, 36705109.0], [216.104580934199, 20836364.0], [223.108076558568, 11023160.0], [225.123655999268, 36876138.0], [226.13153622958, 230503051.0], [227.13043943876, 10085174.0], [228.123249098843, 71535895.0], [228.159905893646, 362434420.0], [229.161937176139, 38367663.0], [230.11510202532, 1523196176.0], [230.139090546109, 293710971.0], [230.156245628046, 45899538.0], [231.116370377997, 120829979.0], [238.119217265137, 947506152.0], [239.121427840401, 63610601.0], [239.139249070531, 39299143.0], [240.099210617648, 7249600.0], [240.115927718166, 52952233.0], [240.123288794265, 76462964.0], [241.118888018358, 41168985.0], [243.170568177597, 125330108.0], [244.154610797799, 67993804.0], [254.129501750287, 22468081.0], [254.15027250779, 3541758949.0], [254.166344878179, 23375802.0], [255.134464422483, 9943127.0], [255.153455142685, 389823786.0], [255.17059633608, 62094050.0], [256.146875761737, 243800132.0], [257.113547269649, 157019561.0], [257.15089582724, 26466261.0], [267.116330800132, 19910509.0], [272.149988875225, 105632286.0], [273.158421055509, 86183840.0], [274.146840544661, 38353426.0], [302.178660705055, 15925694.0], [304.15803854925, 24147305.0], [313.158276970897, 15473630.0], [317.225363435622, 262506151.0], [318.226361789138, 56804918.0], [319.222337550035, 23286345.0], [328.168552290245, 125300682.0], [329.189024733197, 158066255.0], [338.153719073072, 54058937.0], [339.154593618751, 14921199.0], [356.163893265203, 202635184.0], [357.165536021859, 53046367.0], [358.15756032522, 10878972.0], [371.186890075188, 108573235.0], [372.188435718142, 25975848.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "37", "compound_name": "C032", "retention_time": 293.8, "retention_index": 1930.208333, "peaks_json": [[77.0385700377892, 5323543.0], [97.0284464523265, 17181168.0], [101.057276691524, 24373530.0], [101.061050318588, 23362152.0], [102.0545547641, 18000207.0], [107.049178092153, 5259667.0], [117.056256394175, 19331208.0], [119.049208444226, 6556810.0], [135.062499714989, 46031035.0], [144.053477738533, 13635725.0], [161.041476402708, 11508318.0], [169.079018375922, 18215238.0], [175.055505897625, 9113762.0], [176.052466278487, 24452258.0], [179.052334497828, 3213462.0], [180.090606856118, 23492333.0], [184.087743496986, 9633402.0], [193.067673166181, 17520968.0], [218.07617589558, 9295248.0], [218.090165214098, 45345145.0], [221.102841025724, 24047780.0], [248.091817520042, 9584686.0], [250.071128737698, 39717545.0], [264.123968255395, 30111084.0], [265.103712182846, 7436142.0], [265.107288629308, 75402743.0], [266.111080001919, 24900167.0], [267.086687778924, 32556612.0], [268.129715772248, 30785623.0], [282.159255908762, 17786888.0], [283.154778825553, 21397685.0], [296.160515979017, 12792658.0], [305.105780505281, 19382666.0], [321.153363611387, 47305902.0], [329.141929921441, 15317245.0], [332.158873244121, 13684549.0], [421.207975743072, 24226802.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "33", "compound_name": "C039", "retention_time": 294.04, "retention_index": 1931.458333, "peaks_json": [[70.0371775180723, 9802034.0], [79.0542666937278, 8688980.0], [89.0386794726954, 11620255.0], [91.0542504618771, 30947093.0], [100.057744254947, 496769873.0], [115.054168772455, 6832970.0], [118.065786334856, 15147158.0], [130.031878160532, 72453339.0], [147.02636157237, 5271163.0], [151.05716747583, 7189660.0], [159.094722405838, 132067111.0], [163.096954971874, 92944620.0], [165.073061690929, 21387568.0], [171.047209275619, 17771318.0], [183.083656577519, 22405730.0], [195.094697043323, 12237813.0], [218.102502561969, 5983687580.0], [280.154644213041, 824926354.0], [281.157982765931, 132165993.0], [282.15088194224, 50345725.0], [283.117879745799, 11305583.0], [292.116310171817, 28849929.0], [314.123625565021, 14770799.0], [319.157013077887, 520878103.0], [331.157793066718, 48572665.0], [333.136698745019, 225287147.0], [334.137621195451, 65125521.0], [335.132556913122, 37587085.0], [354.1735334822, 259207371.0], [355.175653733993, 74511530.0], [366.136938125334, 8687761.0], [382.167954545109, 54003502.0], [383.170213072623, 13715188.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "37", "compound_name": "C033", "retention_time": 308.58, "retention_index": 2007.666667, "peaks_json": [[73.531605989471, 771447.0], [88.2802088536002, 2354610.0], [88.2818766644288, 646520.0], [92.0363412263476, 2328206.0], [221.067303451741, 3755641.0], [222.051669040714, 10524048.0], [237.061565171865, 687333.0], [238.083098637492, 8557483.0], [240.062245509132, 10178596.0], [256.093861318806, 17484094.0], [265.057118076144, 9145518.0], [266.058334909219, 1732081.0], [269.101188102132, 9654992.0], [278.101525992935, 22792825.0], [279.072861058162, 5897290.0], [279.108770697625, 36753278.0], [280.081173889904, 6128749.0], [280.107485275548, 8521895.0], [281.087787944372, 4837816.0], [281.105519178582, 9807942.0], [282.091190977393, 3649387.0], [283.084961315329, 15684056.0], [294.132890613133, 55588073.0], [295.103547633807, 43574953.0], [311.081455573088, 1326825.0], [337.096419323323, 6588349.0], [338.09676853852, 13272175.0], [339.09323718716, 999466.0], [353.127560017149, 144550661.0], [354.128795201405, 49424632.0], [355.122537504109, 47330949.0], [370.149102508131, 10849913.0], [371.138589402205, 14600447.0], [372.141582293114, 4502669.0], [411.142649067185, 2314906.0], [412.144697958491, 466093.0], [480.136478938358, 1216442.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "135", "compound_name": "C003", "retention_time": 319.68, "retention_index": 2069.333333, "peaks_json": [[79.7880892478518, 18841042.0], [81.0447736395215, 11849310.0], [82.0287915205732, 8641431.0], [83.049137600019, 33038328.0], [84.0525192390775, 7478871.0], [87.0553285125512, 74200004.0], [89.0417142929142, 74233823.0], [90.0370022508945, 13992895.0], [91.0210436941179, 2390862.0], [93.044785299243, 7452819.0], [94.0525975127288, 10453244.0], [96.0444253536972, 10903036.0], [99.0553397906279, 10231908.0], [105.044808242391, 6408829.0], [107.052294660788, 6242866.0], [109.039650121962, 5568695.0], [110.047462837666, 5061668.0], [111.055323802391, 5873056.0], [112.039298026444, 3965753.0], [112.063146344341, 6515958.0], [113.052882942859, 8276419.0], [113.070935069309, 6091506.0], [116.06489332999, 7651769.0], [117.052272989142, 3424764.0], [119.060398059581, 5015688.0], [123.055298722957, 6914458.0], [126.036934304886, 7725659.0], [127.068555548084, 6308443.0], [129.036692025662, 122379411.0], [129.065799497037, 22459026.0], [129.072869578599, 357742590.0], [129.084157333304, 8540678.0], [130.068355771428, 19512498.0], [130.072660895986, 17001807.0], [130.076400507348, 21643851.0], [131.076042114677, 42394426.0], [132.075235945687, 15098771.0], [132.083789835617, 26794170.0], [137.070988883611, 9859706.0], [138.05493224095, 3165654.0], [139.051175003371, 7069320.0], [141.047778003792, 23946731.0], [141.065923570004, 9330027.0], [142.055705069575, 6974963.0], [144.08382621206, 24138104.0], [152.052612709208, 12445682.0], [153.047862201653, 13551007.0], [153.06050104986, 5683251.0], [154.031798596314, 9702495.0], [154.068135836281, 22462918.0], [155.063488378907, 17345256.0], [157.067778706704, 305000842.0], [157.079041955576, 23421863.0], [158.063049350607, 79873894.0], [158.071192154163, 24230537.0], [158.087223744981, 44233946.0], [159.066220496597, 14412715.0], [159.094678886574, 63040570.0], [167.063455325892, 21288707.0], [169.079013983553, 42107910.0], [170.063237400093, 16300891.0], [175.083575347646, 36260729.0], [178.068296395536, 5176174.0], [179.081486447783, 7029930.0], [180.047488487863, 6887272.0], [181.079036591706, 29074392.0], [182.087014052977, 13760713.0], [182.099591005081, 6217729.0], [184.078890320729, 22831122.0], [185.110259256924, 10498695.0], [186.094277657113, 33629523.0], [191.072955515118, 17861044.0], [194.099507858777, 7280353.0], [195.09471415495, 25188698.0], [196.078795602271, 6238390.0], [196.102396694031, 10925562.0], [199.08955397795, 9152031.0], [201.105247648349, 119861528.0], [201.112359610286, 31839556.0], [205.107609165375, 288674074.0], [206.107497510189, 35502636.0], [207.09499264929, 14009572.0], [207.103984365352, 24028098.0], [209.11035836202, 11298196.0], [210.094325451895, 13575347.0], [211.089848595549, 23856594.0], [212.097009756898, 13775311.0], [213.105228486782, 73929890.0], [219.09527736534, 8505195.0], [221.074300407885, 14508487.0], [225.105533091326, 19016199.0], [233.102475979575, 15389167.0], [242.10246806473, 19687380.0], [242.126657609235, 11066324.0], [243.134206462776, 50646552.0], [244.119452816047, 30022076.0], [245.114820894281, 11088338.0], [254.102870594529, 5350655.0], [255.134441237269, 46732255.0], [269.113908264442, 46534893.0], [270.134437529958, 7090136.0], [271.128972048701, 37425633.0], [273.144669229945, 9722721.0], [274.128730992046, 139451474.0], [275.131908166958, 15282348.0], [284.113416878425, 8739042.0], [284.137011207473, 19427028.0], [301.139887685895, 13069124.0], [303.156554156078, 27321286.0], [309.144715592211, 11863564.0], [315.155169787866, 65230453.0], [319.157101342607, 733557628.0], [320.158352325734, 176280305.0], [321.153241677135, 74811478.0], [322.157191869663, 33601762.0], [327.155355207603, 17725445.0], [333.166397555812, 53890077.0], [334.168322787397, 15415305.0], [360.184205186806, 23337977.0], [374.163526061853, 21552675.0], [399.195205285978, 19867111.0], [401.174241468972, 35504809.0], [417.205717817748, 23250105.0], [417.241711757457, 19573381.0], [418.207654920137, 17403027.0], [418.243205616146, 12152742.0], [475.229231161579, 2756806.0], [489.245871828029, 38098072.0], [490.247019499098, 8845886.0], [491.244269926889, 10775524.0], [523.250368109965, 33514393.0], [579.297280589764, 6860747.0], [595.292757936577, 18386300.0], [596.292128391308, 11382024.0], [597.290217290809, 5672650.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "33", "compound_name": "C040", "retention_time": 321.31, "retention_index": 2078.388889, "peaks_json": [[86.0600682921472, 9381159.0], [95.0603938490297, 15521059.0], [97.0397339680025, 24014067.0], [101.041727191915, 11405177.0], [109.076031398849, 6450381.0], [110.060064337551, 4270169.0], [114.054970932673, 26844038.0], [116.052581648017, 64632103.0], [127.057390248286, 25205024.0], [143.063465628786, 15227989.0], [153.066212511408, 20308902.0], [155.052193908908, 11192129.0], [171.094683162695, 145870739.0], [173.086678279934, 138408757.0], [179.063456376317, 25151325.0], [185.07395505389, 10245677.0], [189.105132424236, 17876612.0], [194.089437340891, 11945652.0], [204.1102479839, 32749740.0], [207.032182874338, 216347643.0], [212.073668395226, 6004502.0], [223.088883694464, 20724810.0], [227.121667702625, 16834252.0], [235.100064731668, 15241152.0], [243.114688975684, 96867894.0], [255.11588382923, 27970144.0], [259.141882711861, 14063033.0], [260.113279665034, 10908440.0], [285.144932643761, 43021732.0], [286.128932061527, 13523103.0], [286.148425364417, 16693436.0], [313.139639980503, 6608351.0], [375.195189950703, 13408933.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "31", "compound_name": "C043", "retention_time": 322.55, "retention_index": 2085.277778, "peaks_json": [[156.059933874872, 8912861.0], [177.039648677453, 4799821.0], [181.115563600531, 7195900.0], [193.09487906926, 15763835.0], [200.09747430305, 23843031.0], [231.116037759149, 39959069.0], [271.118058631062, 26038024.0], [280.166266545075, 7691084.0], [289.110428902479, 16656379.0], [320.145969537816, 211414148.0], [322.141612926358, 22208031.0], [331.157608063169, 11160482.0], [353.091465715207, 23781118.0], [366.135657911069, 13102339.0], [367.143453851581, 69977117.0], [379.161056373234, 27830735.0], [382.168034222366, 63631531.0], [383.168988095274, 19107154.0], [384.162965662993, 9508332.0], [394.178333716989, 15610593.0], [419.192353431449, 38878069.0], [420.193524293788, 20283156.0], [442.162856005418, 77198856.0], [443.158896747995, 35519451.0], [455.178042324859, 9719421.0], [456.186266752889, 95734993.0], [457.187818940189, 37674463.0], [458.182648048279, 18615642.0], [507.225806261072, 36709055.0], [508.226752580767, 23206243.0], [509.224447477455, 20751399.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "14", "compound_name": "C106", "retention_time": 327.31, "retention_index": 2113.024691, "peaks_json": [[107.060453875425, 16786624.0], [108.031759954569, 1145857.0], [126.078753273933, 6569465.0], [140.106992964576, 9610555.0], [223.16234404227, 2833124.0], [315.179147857279, 10357531.0], [342.191499357712, 22669547.0], [343.195452147673, 11955585.0], [352.14363537673, 164050830.0], [353.195131688136, 9878669.0], [412.227603861564, 2097760.0], [431.14909170791, 2788721.0], [431.256719028879, 8035505.0], [471.251586123075, 1314345.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "28", "compound_name": "C048", "retention_time": 332.6, "retention_index": 2145.679012, "peaks_json": [[72.5340064435056, 602653.0], [81.5458075142691, 748715.0], [132.549815754799, 692988.0], [170.086332975955, 14785949.0], [209.146835381513, 5815023.0], [249.09266209649, 6128782.0], [265.10006445182, 42029006.0], [280.122070170931, 10233102.0], [298.129092428406, 4634830.0], [312.192410839247, 3728981.0], [326.189386870785, 60628380.0], [365.164412462921, 15415134.0], [380.187494204804, 6008176.0], [381.19028863997, 4661698.0], [389.247712861929, 1064591.0], [389.265859120232, 2982934.0], [390.266611167546, 1275499.0], [401.210234296709, 11323028.0], [402.208423769061, 9147276.0], [407.175441272852, 9382473.0], [428.20358106623, 17386556.0], [429.204289307621, 8328453.0], [430.199491300068, 7298945.0], [463.284669340964, 6008338.0], [477.244130747149, 11018691.0], [478.247323567868, 8304980.0], [479.242460163612, 13437070.0], [568.243094623967, 1152688.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "37", "compound_name": "C031", "retention_time": 343.13, "retention_index": 2209.611111, "peaks_json": [[72.7865025490946, 3119452.0], [84.0570125020815, 10351640.0], [96.0569661170095, 2101245.0], [96.0933491830713, 8713172.0], [115.05421543577, 2196595.0], [129.056845534746, 17608689.0], [130.066123207302, 20961857.0], [143.031168061935, 1238230.0], [156.02646872089, 2359707.0], [170.041790350486, 9668481.0], [182.042138540521, 1578868.0], [187.081147591519, 10230195.0], [190.104681372046, 18745425.0], [191.10831419311, 24334094.0], [198.071978866131, 4511635.0], [199.081355814471, 1538475.0], [200.085103935158, 378722.0], [200.089020900464, 36174698.0], [202.09361267595, 12120104.0], [202.104399178954, 1496153674.0], [202.123405237656, 6884529.0], [203.108034494641, 185788584.0], [204.112019482859, 10298841.0], [228.031146874981, 17202036.0], [291.150224848427, 252295104.0], [292.14944436683, 42884849.0], [303.171143784156, 22701791.0], [315.135057127894, 26685169.0], [339.271102342351, 5201728.0], [340.274555519105, 1187572.0], [357.281508371165, 1404552.0], [378.173284553302, 10451091.0], [378.191794242698, 7062388.0], [386.21095819071, 8210209.0], [405.185483504135, 9722900.0], [408.094303631496, 1224219.0], [415.227090004689, 8222201.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "43", "compound_name": "C023", "retention_time": 350.31, "retention_index": 2249.5, "peaks_json": [[77.7885574396821, 1590119.0], [124.075788278623, 5681187.0], [125.083506885518, 5177663.0], [144.047612810238, 5133252.0], [166.073706194287, 3707793.0], [181.079090288901, 19322318.0], [195.094738008829, 17210348.0], [197.110298763064, 33071661.0], [198.113793195862, 4728406.0], [209.074856013102, 30425501.0], [222.081884374246, 20934434.0], [222.105547760039, 34080322.0], [225.105381556765, 43875541.0], [226.10999825976, 5271837.0], [236.085093344827, 5629641.0], [250.100377911659, 17847527.0], [252.027456629912, 1280764.0], [268.058077173001, 804408.0], [284.089633213583, 23032355.0], [294.104467454403, 17022037.0], [296.089123702051, 15944328.0], [308.089752425178, 1381989.0], [311.160339268322, 110100448.0], [312.162791273021, 14416832.0], [322.104907894833, 3119179.0], [324.066773859332, 589405.0], [336.155480659395, 24224181.0], [337.163122984553, 16293373.0], [340.097839296447, 2734342.0], [340.149205503343, 18352504.0], [341.152768689947, 10213101.0], [356.129478542785, 45440125.0], [368.092935453573, 2180163.0], [371.129225115983, 18114648.0], [372.129927984702, 7143897.0], [386.103116306562, 1141137.0], [426.135464427951, 3630137.0], [458.143591165157, 3108388.0], [459.144017929584, 899107.0], [502.204686596231, 8626039.0], [504.203250053874, 3671689.0], [604.221538169222, 1054387.0], [605.223365106083, 750123.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "52", "compound_name": "C017", "retention_time": 363.28, "retention_index": 2321.555556, "peaks_json": [[71.5249297468395, 246824.0], [72.0444156740603, 1726774.0], [96.0444072131039, 11266100.0], [112.039308708706, 6790422.0], [113.047087267754, 595753.0], [138.054901673707, 1710118.0], [152.034126557822, 21633027.0], [156.023701807881, 1967786.0], [160.039220578349, 32923367.0], [164.034044369769, 499581.0], [166.050528490317, 6718530.0], [168.059981182251, 4640395.0], [178.04953633373, 8240390.0], [186.094306390545, 25321594.0], [187.097681648484, 6160124.0], [199.065318185637, 8233103.0], [200.04959610159, 6582750.0], [207.047215024998, 11624832.0], [209.062482948667, 4620342.0], [228.104835108508, 12976891.0], [234.058024007269, 4152098.0], [235.041774349505, 9911154.0], [236.073540813578, 3485184.0], [238.053507699979, 3142392.0], [242.114336943818, 20725836.0], [251.073039314037, 4069211.0], [252.068681412175, 4503979.0], [262.106485915524, 7277480.0], [263.108393668682, 3276005.0], [270.073861516055, 5128172.0], [283.082109287145, 12423548.0], [286.104988585487, 39154375.0], [287.107464137544, 10058759.0], [294.079077738347, 832223.0], [302.111577044952, 2758207.0], [324.10782685991, 1874408.0], [325.091831782177, 2035733.0], [333.122988617868, 4182643.0], [339.155423098214, 20744911.0], [349.103055195824, 238665.0], [366.118429355055, 3199120.0], [374.14466736748, 4720531.0], [384.128590697433, 3181947.0], [397.131397320935, 5250056.0], [411.169866084604, 1673162.0], [462.216349668248, 6932026.0], [474.17880037619, 2245645.0], [475.181385923857, 2942038.0], [481.194310772398, 481103.0], [564.229867412985, 1096065.0], [565.232671046918, 455344.0], [566.230541338632, 549961.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "36", "compound_name": "C035", "retention_time": 419.04, "retention_index": 2687.619048, "peaks_json": [[95.0603974165688, 32407725.0], [96.0682831727683, 18886041.0], [109.076038591831, 7982766.0], [188.128421865281, 16057927.0], [195.094898298977, 19148777.0], [199.126238521047, 6978513.0], [204.099626323395, 456431665.0], [205.098899425485, 31710600.0], [207.131269678805, 1766648.0], [208.102696883827, 8646753.0], [209.110448313553, 15791517.0], [219.094951156149, 7933252.0], [222.118247897013, 9312287.0], [224.121505558916, 9523093.0], [227.127097239983, 9458739.0], [233.110208428279, 8712578.0], [235.126196735619, 11049396.0], [243.122924475103, 38841337.0], [245.066317789903, 31579845.0], [262.137112258936, 6121680.0], [271.118026464116, 33196335.0], [323.184126924107, 11429234.0], [331.157780054126, 26531872.0], [361.168017007879, 75479202.0], [362.169988150521, 20893295.0], [363.164412931753, 17536320.0], [404.173578579216, 14430179.0], [448.200200932766, 16691765.0], [449.202614049514, 12609750.0], [526.301181556855, 5373746.0], [528.299310062466, 5674753.0], [606.30762070488, 4480742.0], [607.310524726956, 5466162.0], [621.33034309982, 10593067.0], [622.333291642746, 5309767.0], [623.329947150646, 3299604.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "28", "compound_name": "C047", "retention_time": 422.18, "retention_index": 2713.859649, "peaks_json": [[84.0808191171686, 103468958.0], [88.0577475337021, 8848518.0], [98.0964571576452, 16061374.0], [99.0998078996579, 2174349.0], [100.00327941202, 7260138.0], [112.112091323483, 16111434.0], [118.104687668833, 2169177.0], [139.068634728094, 7008898.0], [155.107952200175, 30701320.0], [155.112350628434, 8291470.0], [183.13107483676, 16644478.0], [185.146721109425, 3122275.0], [197.146708574463, 2805993.0], [203.139197668849, 3424101.0], [215.140027552841, 9165781.0], [229.155358701312, 22347634.0], [244.178463814469, 1523884.0], [257.186632571696, 16541112.0], [258.189911048901, 4297129.0], [271.201952016643, 4903824.0], [273.217586753219, 5116647.0], [301.194683298178, 5009860.0], [372.267671753689, 7130700.0], [373.175782428382, 9590811.0], [374.181671825121, 13597700.0], [388.299098027846, 1856218.0], [547.389445054236, 2088026.0], [548.391059375424, 1164631.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "40", "compound_name": "C024", "retention_time": 424.04, "retention_index": 2730.175439, "peaks_json": [[82.0651263569676, 25308880.0], [92.9923118680449, 16012167.0], [94.0651723611115, 18262450.0], [106.894778739843, 8499083.0], [108.892755028855, 10025072.0], [108.910464238813, 10018665.0], [110.042100519649, 5719833.0], [110.908368345928, 10546721.0], [113.065488251705, 3653171.0], [146.117107655767, 32728599.0], [154.068046860701, 10256673.0], [167.099734800349, 27569474.0], [174.10381124341, 10875667.0], [174.112715553449, 1374226795.0], [175.112210626881, 186301499.0], [176.109484907921, 77341701.0], [176.115627055979, 11947090.0], [183.14363558598, 3122862.0], [198.113272140702, 5672910.0], [202.14398863116, 5224970.0], [211.162373182354, 3984101.0], [226.113237521737, 8140673.0], [237.141986562463, 8791332.0], [239.157252324119, 6947219.0], [256.118482093067, 12826496.0], [269.1682924135, 14348202.0], [288.144510500905, 47092313.0], [289.147739066377, 14621715.0], [383.181393903392, 36640225.0], [384.184939233516, 13794476.0], [415.190604017868, 5365814.0], [416.191186535682, 4499496.0], [440.221484659875, 8682110.0], [444.228496623713, 32384256.0], [445.230540241054, 13763485.0], [482.218855944403, 8976329.0], [530.271895174229, 23060424.0], [531.272877641484, 12909294.0], [532.269866294195, 6721522.0], [545.295284438011, 6399860.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "43", "compound_name": "C022", "retention_time": 424.58, "retention_index": 2734.912281, "peaks_json": [[81.0573376366625, 3562488.0], [94.9892845847694, 3674630.0], [104.052672604488, 21418307.0], [110.096434596163, 9969661.0], [114.073428499901, 155475232.0], [116.089026787899, 1574885266.0], [117.088575456065, 70784735.0], [118.085795569372, 34843255.0], [129.096900718872, 103842083.0], [130.096424956022, 3537439.0], [130.104732313687, 128212693.0], [131.104195171215, 4285997.0], [131.108106912226, 5547407.0], [141.096739267978, 4815919.0], [142.104767574255, 509329028.0], [143.108017488306, 39968261.0], [144.120327874097, 2393485501.0], [145.12173923044, 77539295.0], [146.123009722424, 16238684.0], [152.088973772447, 5357544.0], [154.104708801686, 63215785.0], [156.120247878266, 418910163.0], [160.097244503421, 583186312.0], [161.096687688088, 73127265.0], [162.094031165753, 41078258.0], [170.08258812398, 13533638.0], [172.0972937679, 688687598.0], [172.132676016457, 3677741.0], [173.097351471245, 93145255.0], [182.13592579777, 10898812.0], [186.112685146004, 83531516.0], [201.136154093747, 101891375.0], [202.135625702837, 7645841.0], [203.133082621727, 6458697.0], [269.186400344032, 4397744.0], [287.179115764836, 8122367.0], [299.233271021225, 12118602.0], [303.209981393679, 17356689.0], [329.225591576827, 39029170.0], [330.227101851677, 22295674.0], [331.221579609236, 22559073.0], [346.258691633891, 7261684.0], [347.253540501442, 2643142.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "37", "compound_name": "C030", "retention_time": 429.44, "retention_index": 2777.54386, "peaks_json": [[78.7740531759659, 645618.0], [79.5357286288103, 801248.0], [81.0335514238126, 13297955.0], [115.292633558058, 424452.0], [225.016197747059, 652487.0], [230.078810032037, 4830561.0], [255.086554559247, 10405199.0], [315.102721812664, 44899033.0], [316.102389737487, 8795064.0], [317.081716363089, 7692971.0], [317.141985119681, 6662863.0], [318.082488852615, 717401.0], [319.078790440608, 1439712.0], [342.149036618437, 10085625.0], [343.15728471608, 11595391.0], [345.13655980155, 8350972.0], [371.129441802782, 9740712.0], [372.129827086617, 2220080.0], [385.108311678976, 1210089.0], [386.134294504807, 3000813.0], [391.117143776424, 1641688.0], [422.115869133579, 1065019.0], [423.123156299875, 1273668.0], [430.15356607848, 5088240.0], [445.147122221048, 24141183.0], [446.149390657122, 10155114.0], [447.142657769277, 8046928.0], [448.145703168269, 630739.0], [457.148443398341, 594920.0], [461.169944823223, 2623695.0], [461.178812403343, 52320696.0], [462.180517288488, 18531358.0], [463.176454840769, 7765411.0], [464.17694772706, 3514790.0], [533.219885049753, 5925076.0], [537.196467484454, 1477548.0], [616.232702617502, 612011.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "33", "compound_name": "C038", "retention_time": 442.98, "retention_index": 2907.222222, "peaks_json": [[99.0804884227928, 3200739.0], [106.065225480003, 8906112.0], [117.07012981231, 22591795.0], [118.065215169466, 8817869.0], [128.062047037701, 6952364.0], [143.088680889014, 22230277.0], [148.075647089784, 7462412.0], [167.088723643923, 7473684.0], [169.104319112695, 10907533.0], [170.108122394932, 1128824.0], [185.095395837561, 3577942.0], [185.132380916644, 3362634.0], [193.104078598795, 4431494.0], [211.111807798743, 8977996.0], [211.148156111988, 6752012.0], [212.110165228441, 6784988.0], [226.089535059062, 15185348.0], [233.102515965042, 7940032.0], [255.122979031483, 7906659.0], [261.167212087518, 1694859.0], [273.167378839384, 3167347.0], [292.172909927809, 2141806.0], [351.217488143476, 2845076.0], [392.214532169021, 2391046.0], [393.227141019897, 5900852.0], [460.283095533751, 1163129.0], [481.262106443751, 6423818.0], [482.264034187953, 2330060.0], [484.280021734427, 3011739.0], [552.348366341111, 2284701.0], [566.351974463013, 2747288.0], [567.27727231121, 4861778.0], [568.279454709462, 3420002.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "38", "compound_name": "C026", "retention_time": 466.68, "retention_index": 3130.526316, "peaks_json": [[136.039304645197, 22701241.0], [139.038996520846, 745717.0], [159.047273175015, 8890554.0], [162.054978603596, 570773.0], [167.033840626288, 6408534.0], [187.078483525238, 4990846.0], [192.066380296325, 8265523.0], [196.060509740673, 12112124.0], [208.060638207996, 5353250.0], [227.073605801185, 7713301.0], [234.074893224332, 14841417.0], [235.07936789149, 937541.0], [259.141764658932, 22735857.0], [270.115652387086, 17104463.0], [298.110609077946, 33064195.0], [299.113567689431, 8775380.0], [300.144316983652, 34040196.0], [310.11043214709, 4131584.0], [324.12633578117, 15927030.0], [358.149702869035, 13042085.0], [376.161028159043, 7153436.0], [414.176139400716, 9074555.0], [415.178595464901, 6276356.0], [443.184966351151, 1475104.0], [478.210856498545, 18468268.0], [502.419688454427, 603309.0], [504.209456792547, 329424.0], [504.22591790075, 14337099.0], [505.229611771036, 9594940.0], [506.224401680961, 4137829.0], [552.266802257116, 6209498.0], [578.247193943156, 1696639.0], [579.248662341027, 926190.0], [594.27700383899, 4948544.0], [595.281245956406, 5439786.0], [608.312095522762, 2270125.0], [627.308707841513, 2019744.0], [684.329277730748, 2352283.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "131", "compound_name": "C005", "retention_time": 470.86, "retention_index": 3167.192982, "peaks_json": [[71.0855421479009, 5231278.0], [77.0385664511503, 17152253.0], [82.0732634362063, 9054909.0], [82.3283746811685, 1196631.0], [88.3283941477269, 1028014.0], [91.0542569755102, 85402696.0], [92.057636778598, 7355697.0], [92.08419302531, 1132732.0], [94.0733070011291, 3889576.0], [108.08883876221, 4337453.0], [108.09331080561, 5382482.0], [110.104557499963, 3684338.0], [120.088927025685, 5840462.0], [120.093363991862, 18136057.0], [121.09700673659, 1481503.0], [122.104467455438, 6342814.0], [122.109007817844, 5501422.0], [129.072703863173, 165347599.0], [130.072766970682, 8011610.0], [130.076487415793, 7214640.0], [132.093332978219, 9521817.0], [134.104632630405, 4460893.0], [136.120209954776, 3822389.0], [136.124634436885, 1961464.0], [137.132483969006, 11512690.0], [138.135748313291, 1167964.0], [146.104336778046, 9451302.0], [146.10895874309, 9625734.0], [148.124535089325, 8543753.0], [149.13252530075, 23335319.0], [150.135578678231, 3366619.0], [151.147979664568, 6653472.0], [157.10102000482, 20469233.0], [159.116757656893, 51375551.0], [160.124577046282, 25802247.0], [161.132408952607, 30671465.0], [162.135832350855, 5512666.0], [162.140260203304, 5791727.0], [163.147965907767, 29954453.0], [164.151233259397, 5771386.0], [165.163369242261, 5318399.0], [169.104410526453, 8062623.0], [171.116827012348, 18246416.0], [173.132450599756, 25484464.0], [174.138185081777, 9689089.0], [175.148155219678, 15800437.0], [176.15153622842, 2909924.0], [177.163609702921, 14021529.0], [178.166602029859, 2005736.0], [179.178718089774, 4578526.0], [185.13242973467, 14730920.0], [186.140223452716, 2426501.0], [187.147936033357, 12024278.0], [188.152967971112, 2450425.0], [189.163587703438, 14828774.0], [190.166699474079, 2753204.0], [191.179353688003, 9287015.0], [192.182618296882, 1468952.0], [193.195126791908, 6291696.0], [199.148125910147, 17515810.0], [200.155899410209, 5929850.0], [201.163606372509, 16373494.0], [202.166963586276, 2963997.0], [203.179597701892, 25899263.0], [204.18285719336, 4724938.0], [205.195196169602, 8800208.0], [206.202938133338, 4573220.0], [207.209932530154, 4634568.0], [213.163606081894, 27771946.0], [214.166941808588, 7248493.0], [214.172003388011, 2560619.0], [215.179278703734, 15579899.0], [216.182607084588, 2806267.0], [217.19503711512, 22623441.0], [218.197999976334, 4283364.0], [219.210613084576, 17835045.0], [220.213542545681, 3107974.0], [221.22585465571, 1112010.0], [227.179184150695, 10266249.0], [229.195092245233, 8479599.0], [230.198520405678, 1512297.0], [231.209855103064, 6631668.0], [232.213536523501, 1154923.0], [233.225592367444, 20781341.0], [234.229302168729, 3671518.0], [241.195034760735, 7453795.0], [245.226162187032, 10987311.0], [246.233759914797, 3928238.0], [247.241903470725, 34088599.0], [248.245559155714, 7136408.0], [255.210974513013, 52501395.0], [256.213852907184, 11854021.0], [259.242308351489, 14234632.0], [260.250198864262, 3651020.0], [261.258138270148, 1401051.0], [269.22650899089, 1870329.0], [273.257550597912, 10507133.0], [274.265991951803, 2894052.0], [275.273489793873, 9588486.0], [276.276406531617, 1902902.0], [285.257454346804, 1168905.0], [287.273437026002, 1780360.0], [290.205978284428, 3403602.0], [291.214287296408, 3280585.0], [299.273490922892, 3083859.0], [301.288738927544, 12588147.0], [302.291964727734, 2839173.0], [313.288908703295, 4682652.0], [325.288562601968, 3791998.0], [326.296976016767, 10070070.0], [328.312060049446, 31304469.0], [329.320206601031, 103557452.0], [330.323340895114, 33413403.0], [331.326525286967, 4234508.0], [339.3045672974, 13077766.0], [340.312371786765, 8034300.0], [341.315200175342, 2483611.0], [342.327498389436, 2394411.0], [346.263737151805, 1026815.0], [354.32383876836, 21123999.0], [367.335904659768, 5021631.0], [368.34317293615, 92837071.0], [369.347017588821, 32248471.0], [370.350561179242, 4967588.0], [425.359787963844, 1281367.0], [429.354633109529, 1368500.0], [443.370317749092, 18463087.0], [444.37413582235, 6464131.0], [458.394395914106, 33036024.0], [459.396960465854, 12742119.0], [460.400687283673, 1861667.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "36", "compound_name": "C034", "retention_time": 472.04, "retention_index": 3177.54386, "peaks_json": [[79.054276509157, 50410573.0], [79.9256271001622, 36323371.0], [81.0699028490817, 65792852.0], [81.9236143390691, 35303738.0], [83.0855197742773, 18108705.0], [93.0699125441727, 55534987.0], [94.0777641868923, 7428152.0], [95.0491703642809, 3995554.0], [95.0855228641286, 86321279.0], [97.1012304653706, 14710484.0], [105.069966409147, 82496797.0], [106.073243719929, 8197837.0], [106.077731236607, 8811881.0], [109.101180470828, 48620387.0], [111.116884954921, 13068754.0], [115.054173067603, 18587691.0], [117.069989480068, 42990806.0], [118.077691617587, 9087869.0], [119.085572568403, 74987843.0], [123.11679448774, 26328027.0], [128.061976196738, 11577519.0], [131.085646471898, 48783281.0], [133.1012370695, 52201958.0], [135.116884989063, 43702141.0], [143.085500237204, 39176611.0], [145.101085467268, 86974867.0], [147.116848701127, 45103339.0], [154.078965344867, 10956674.0], [158.107366995179, 10730788.0], [166.072565291926, 4763479.0], [181.103947567113, 6771507.0], [257.226481917835, 3067305.0], [271.24217886118, 1666197.0], [327.30434938533, 8322688.0], [445.38549209862, 886812.0], [456.378147711695, 1982267.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "28", "compound_name": "C046", "retention_time": 473.25, "retention_index": 3188.157895, "peaks_json": [[169.091814824045, 15401811.0], [181.055328401712, 7488355.0], [181.067404235639, 10688882.0], [224.0738886392, 10720860.0], [243.122997622351, 82545248.0], [250.089657359438, 11357700.0], [254.084524085365, 19125123.0], [255.087579796205, 6979457.0], [270.134154286255, 10720655.0], [292.1001454618, 9510818.0], [317.141993943707, 6884769.0], [323.112474020727, 5931066.0], [340.139652175563, 6005615.0], [356.134491294237, 22977941.0], [382.15043389183, 23731272.0], [402.194149068429, 11077599.0], [472.200233326038, 12359994.0], [473.201914910151, 8470607.0], [562.252270006814, 19690025.0], [563.252100037042, 8694890.0], [609.314457944314, 1306961.0], [628.305877521448, 1867711.0], [636.271611633537, 2746784.0], [637.272297794106, 1540253.0], [652.303888309006, 6730465.0], [653.306439891693, 3895432.0], [654.302726532633, 876671.0], [666.319802928903, 1899563.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "35", "compound_name": "C036", "retention_time": 475.39, "retention_index": 3206.269841, "peaks_json": [[107.085516154551, 9483947.0], [121.101152855244, 10618347.0], [145.085572412304, 8259660.0], [179.05223246647, 6363569.0], [197.086498039355, 17329105.0], [230.078829355435, 6684386.0], [251.037265753883, 34549444.0], [254.198163028426, 7344596.0], [267.210625620691, 772644.0], [269.168361439502, 5940302.0], [271.118092199178, 63188229.0], [281.226188330672, 1420828.0], [282.234387687099, 1523339.0], [326.965485885604, 32638471.0], [329.141579694069, 7241551.0], [338.123672322283, 2935042.0], [341.017166438337, 179645236.0], [343.244425613751, 3330598.0], [344.247836580119, 12333391.0], [351.304108530897, 3416820.0], [352.307926065663, 1042419.0], [366.32751353275, 1426870.0], [372.284344328841, 936678.0], [385.023014471137, 16619837.0], [387.002440614842, 40889160.0], [387.071811234133, 47441240.0], [399.075385167548, 11818432.0], [399.32843302461, 2121975.0], [401.053626852815, 143645547.0], [417.103726002997, 29001031.0], [461.090278099879, 64865175.0], [491.122509223354, 28003209.0], [535.109167132583, 30457185.0], [623.183374016273, 39315704.0], [639.37155606433, 1716606.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "38", "compound_name": "C027", "retention_time": 553.98, "retention_index": 3689.428571, "peaks_json": [[77.8176745906921, 1105498.0], [78.0684636990198, 96306.0], [82.0732795848055, 9728206.0], [83.0855186685394, 3813751.0], [84.0570203051836, 24187326.0], [96.0889137639502, 13565062.0], [110.104528290505, 4331643.0], [125.132499434281, 9242936.0], [137.132564763949, 12643663.0], [151.148014765965, 272037.0], [165.163722354008, 6773696.0], [221.225726286574, 177335.0], [239.094687744633, 26374355.0], [241.091546207015, 2365852.0], [252.267876882654, 725613.0], [264.267689650579, 609854.0], [279.071777922903, 14927474.0], [280.263490027391, 3433705.0], [281.26667063529, 618451.0], [283.245428279181, 11477561.0], [295.103228182222, 8954116.0], [309.260963609748, 3057013.0], [310.263897463589, 2019257.0], [311.254766620926, 552885.0], [311.276719257874, 66644267.0], [311.297431981013, 382907.0], [312.280109979739, 15093727.0], [313.273076732248, 5643033.0], [313.282260329117, 7566843.0], [314.276738618869, 3451603.0], [338.287235073685, 2209958.0], [339.29029588596, 4425253.0], [352.302761596925, 3169411.0], [380.297965788857, 180319.0], [408.329164396672, 436036.0], [503.107984232703, 8240469.0], [576.519464198185, 921322.0], [577.52028426797, 362736.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "11", "compound_name": "C120", "retention_time": 685.09, "retention_index": 4126.458333, "peaks_json": [[75.0229692071453, 2301993.0], [93.0698779063908, 1663778.0], [103.054293606216, 15510427.0], [105.03356058112, 2066627.0], [107.049209583129, 2707336.0], [117.070003671357, 12306337.0], [131.085664276014, 3224819.0], [151.057109467382, 1307911.0], [152.061836547775, 1997804.0], [165.069686482543, 3244386.0], [167.085333294048, 2425647.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "37", "compound_name": "C028", "retention_time": 686.64, "retention_index": 4131.071429, "peaks_json": [[77.0385523178361, 7668362.0], [78.0464678776025, 17319313.0], [79.0542606689319, 2904348.0], [88.9510113857997, 2439712.0], [89.0385704861689, 3355834.0], [92.057660976223, 2879321.0], [95.0491811761544, 1998774.0], [102.04646725429, 3400914.0], [105.069957582721, 5675971.0], [115.054182654207, 9716653.0], [118.077720405861, 5394116.0], [128.061981218478, 4093835.0], [137.008549033237, 5914490.0], [138.987684351396, 2553780.0], [141.069849381195, 2749159.0], [153.003209528696, 5025385.0], [153.069742444283, 2210223.0], [155.085611606336, 1761830.0], [161.077981144155, 2605379.0], [169.034685505322, 4162150.0], [185.092175287606, 1912104.0], [192.008016238982, 1261671.0], [193.016675702985, 7164164.0], [194.99573281518, 18486379.0], [196.975032053094, 14363577.0], [208.101122598463, 2611232.0], [208.105724404211, 4517486.0], [209.081187187617, 10329646.0], [225.042800158645, 335927310.0], [225.075711292344, 4851132.0], [227.022154115241, 61980398.0], [229.001495256691, 15378341.0], [254.999091183823, 2546060.0], [283.030754349748, 30753432.0], [285.027184878933, 4699884.0], [359.167478739011, 3613836.0], [429.088685133481, 14549168.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "28", "compound_name": "C045", "retention_time": 687.16, "retention_index": 4132.619048, "peaks_json": [[105.999073433196, 1775283.0], [160.953991092503, 1226737.0], [177.984755523284, 1479527.0], [180.00042964013, 1385258.0], [180.943758608915, 2947399.0], [180.961381219577, 1317069.0], [195.995454001979, 3008113.0], [196.992752093539, 2120075.0], [197.974508055988, 2732236.0], [198.95441899853, 1451189.0], [212.970014961884, 2160212.0], [213.006147303489, 2386663.0], [214.98560992714, 3498027.0], [220.957069324217, 1204344.0], [222.936453968368, 1331807.0], [229.019119616188, 6915685.0], [230.00074243328, 2982993.0], [236.98832473252, 1185682.0], [240.946899738586, 2559944.0], [253.982966844011, 1811236.0], [269.977845781938, 2553313.0], [270.975426915952, 1846637.0], [270.993770069105, 3843846.0], [297.079403794841, 2265634.0], [298.934550867121, 1902191.0], [328.980928284848, 2078425.0], [330.960641905517, 2496978.0], [372.953096157169, 1698848.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "50", "compound_name": "C018", "retention_time": 687.52, "retention_index": 4133.690476, "peaks_json": [[74.7638980336922, 1315359.0], [92.0621253034594, 11206795.0], [96.0041781292944, 2402236.0], [96.9938357952532, 2816247.0], [142.949133200664, 1632731.0], [146.07253965804, 5600562.0], [146.938422598673, 3339085.0], [147.080066384351, 3363357.0], [156.093186007163, 2830628.0], [164.949030139958, 6260392.0], [178.964482148007, 15193545.0], [193.979588455388, 3340202.0], [194.977060323591, 1971786.0], [203.000954298774, 1743787.0], [209.011554808631, 115823584.0], [209.029113642814, 19239207.0], [210.01053536351, 13525043.0], [210.02856105016, 2845220.0], [210.990970491228, 26624333.0], [211.00836812627, 11453500.0], [211.990172506941, 3030372.0], [223.027138632897, 5388498.0], [226.041539764125, 55568400.0], [227.039590062704, 30315831.0], [228.021238834046, 8540695.0], [236.952057886642, 1637840.0], [238.967668016334, 4121826.0], [239.004151623349, 3285037.0], [254.962852894029, 7306850.0], [265.020169474237, 42733124.0], [266.019164029332, 8639027.0], [269.014505230573, 2878028.0], [281.051364215883, 177490258.0], [282.049803555434, 38689430.0], [284.029739945336, 7339074.0], [285.009414657485, 21693770.0], [286.009062250596, 5316029.0], [287.006757898035, 4613451.0], [312.950339368404, 2870255.0], [312.986211377174, 2448284.0], [313.019993142226, 1479514.0], [326.982724315442, 4863722.0], [344.975776862771, 10267994.0], [345.976092174038, 3016933.0], [346.046486912175, 1754291.0], [346.973191534072, 1590963.0], [382.97408022551, 1514772.0], [386.969422084375, 2096957.0], [402.964369782575, 1172149.0], [493.152823320977, 2513229.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "57", "compound_name": "C012", "retention_time": 687.83, "retention_index": 4134.613095, "peaks_json": [[78.0419846383593, 1742200.0], [79.0497716096318, 1893817.0], [85.0284186196566, 2191757.0], [121.046741626167, 6162741.0], [142.078087888737, 3381352.0], [192.997735629267, 9539743.0], [195.029110650825, 3772846.0], [205.016711322548, 5926636.0], [207.066696618797, 3714385.0], [209.098935410027, 6173585.0], [213.05754958053, 13341991.0], [219.06802937228, 2601724.0], [253.016653119059, 43935840.0], [269.047850642358, 4644691.0], [271.027137265637, 6759639.0], [281.085992168442, 2140320.0], [284.047997947258, 8403825.0], [311.073606748707, 3371803.0], [313.113777264345, 2391990.0], [325.985953604199, 8513850.0], [327.03525664153, 49155384.0], [328.035343658, 13109000.0], [329.014530869431, 3595462.0], [331.063707530223, 2063612.0], [343.084122931946, 3769846.0], [345.046169172075, 8812838.0], [353.090427317747, 2832675.0], [359.09769204202, 9873384.0], [360.028136457829, 10686927.0], [360.169639740951, 3818378.0], [371.040514349465, 1472266.0], [387.002413998209, 12940469.0], [387.071825807939, 15096984.0], [389.068871345424, 1810336.0], [402.055174276849, 12479459.0], [404.05195192305, 1405422.0], [458.971973456131, 1214840.0], [459.041861218696, 1286084.0], [460.952039584771, 4371596.0], [461.021207128847, 2869881.0], [461.090256355859, 17842323.0], [461.951796665319, 1222018.0], [462.091555156095, 6970195.0], [463.088708091285, 2556050.0], [475.072310244956, 13564752.0], [476.003821454759, 1471505.0], [476.143434019655, 13026182.0], [477.140480798609, 4944561.0], [478.141485242814, 1506934.0], [479.101672410454, 3603024.0], [490.12632015072, 18188437.0], [491.122346777972, 10290558.0], [549.162553092955, 24746614.0], [563.144239233773, 12735845.0], [624.183209223215, 7134906.0], [637.164550513183, 3866368.0], [698.205944560218, 1919968.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "43", "compound_name": "C020", "retention_time": 687.99, "retention_index": 4135.089286, "peaks_json": [[109.052235628516, 1922885.0], [111.044058476785, 1730416.0], [133.064909307365, 1579533.0], [137.041722086745, 2474039.0], [194.053642118165, 5252308.0], [212.061782732582, 10437319.0], [267.034768010352, 4429084.0], [267.068824022318, 27744081.0], [268.069192256745, 2367920.0], [310.970568727813, 3126083.0], [311.004219192148, 2666091.0], [325.055731606087, 7634729.0], [327.965549188207, 5442532.0], [328.962716535303, 2722019.0], [339.03821058645, 6627839.0], [341.051986399316, 1671451.0], [342.996634492902, 3939816.0], [345.115297423962, 3938049.0], [358.067243216398, 3526875.0], [361.025211906011, 6516476.0], [388.003000430725, 3422825.0], [388.073272089579, 4224454.0], [399.005054559559, 4141766.0], [401.984326631505, 5585170.0], [402.98179623463, 3562508.0], [416.036473280551, 7221552.0], [417.033665098569, 4129234.0], [417.087073648909, 1945166.0], [418.994970709551, 2648178.0], [430.088321970134, 10765018.0], [431.085366629672, 6887942.0], [473.09370665615, 2502410.0], [475.002854889036, 2969642.0], [475.14184210128, 30625723.0], [477.070907310139, 2271450.0], [489.055479984185, 1973511.0], [503.107930410573, 2407435.0], [549.092119293556, 2513579.0], [552.160354111203, 1673065.0], [565.143723544965, 3485979.0], [610.132183060405, 1997085.0], [625.181479977537, 3872339.0], [697.202597429349, 2820429.0]]}], "n_row": 6, "n_col": 51, "row": [], "col": [], "data": [], "dtype": [["CosineHungarian_score", "<f8"], ["CosineHungarian_matches", "<i8"], ["MetadataMatch_MetadataMatch", "<f8"]]} \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/similarity/scores_test4_out.json Tue Jun 27 14:25:01 2023 +0000 @@ -0,0 +1,1 @@ +{"__Scores__": true, "is_symmetric": true, "references": [{"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H12", "inchikey": "CSHWQDPOILHKBI-UHFFFAOYSA-N", "smiles": "C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"113.03854": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "125.03855": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "249.07072": "Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9", "252.09323": "Theoretical m/z 252.093354, Mass diff 0 (0.49 ppm), SMILES C1=CC=2C=CC=C3C4=CC=CC5=CC=CC(C(=C1)C23)=C54, Annotation [C20H12]+, Rule of HR False"}, "num_peaks": "19", "compound_name": "Perylene", "retention_time": null, "retention_index": 2886.9, "precursor_mz": 252.09323, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[112.03071, 49892.0], [113.03854, 87510.0], [124.03076, 100146.0], [124.53242, 24923.0], [125.03855, 179254.0], [125.54019, 49039.0], [126.04636, 131679.0], [126.54804, 36313.0], [222.04645, 28905.0], [224.06192, 55632.0], [226.04175, 37413.0], [246.04646, 23286.0], [248.06204, 140007.0], [249.07072, 62236.0], [250.07765, 641789.0], [251.07967, 137600.0], [252.09323, 1955166.0], [253.09656, 402252.0], [254.09985, 39987.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "YNPNZTXNASCQKK-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02295": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03075": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "87.02295": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03076": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "151.05415": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "175.05423": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.062": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06982": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.0775": "Theoretical m/z 178.077698, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=CC=CC32, Annotation [C14H10]+, Rule of HR False"}, "num_peaks": "19", "compound_name": "Phenanthrene", "retention_time": null, "retention_index": 1832.9, "precursor_mz": 178.0775, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01508, 137808.0], [75.02295, 278714.0], [76.03075, 608417.0], [87.02295, 304266.0], [88.03076, 497050.0], [89.03857, 441168.0], [98.01511, 150478.0], [150.04633, 868927.0], [151.05415, 546351.0], [152.0619, 2275502.0], [153.06528, 276320.0], [169.06468, 272559.0], [174.04636, 365846.0], [175.05423, 272039.0], [176.062, 3370523.0], [177.06982, 1751846.0], [178.0775, 13724432.0], [179.08078, 2250119.0], [180.08412, 138203.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "MWPLVEDNUUSJAV-UHFFFAOYSA-N", "smiles": "C1=CC2=CC3=C(C=CC=C3)C=C2C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.0151": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02296": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03077": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "87.02297": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03078": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.0386": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "151.05415": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "175.05423": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.06204": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06984": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.07754": "Theoretical m/z 178.077698, Mass diff 0 (0.89 ppm), SMILES C=1C=CC=2C=C3C=CC=CC3=CC2C1, Annotation [C14H10]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "Anthracene", "retention_time": null, "retention_index": 1844.4, "precursor_mz": 178.07754, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.0151, 117371.0], [75.02296, 245305.0], [76.03077, 632686.0], [87.02297, 236214.0], [88.03078, 347832.0], [89.0386, 507288.0], [91.05425, 130861.0], [126.04636, 128356.0], [149.04478, 126331.0], [150.04637, 641829.0], [151.05415, 403195.0], [152.06195, 1369833.0], [153.06534, 175290.0], [169.06471, 228827.0], [174.04639, 255716.0], [175.05423, 198784.0], [176.06204, 2563053.0], [177.06984, 1182037.0], [178.07754, 11002398.0], [179.08081, 1778803.0], [180.08418, 132922.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H10", "inchikey": "CWRYPZZKDGJXCA-UHFFFAOYSA-N", "smiles": "C1CC2=C3C1=CC=CC3=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01509": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02295": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03075": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "86.01508": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.02293": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "151.05418": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "153.06969": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "154.07741": "Theoretical m/z 154.077698, Mass diff 0 (1.87 ppm), SMILES C=1C=C2C=CC=C3C2=C(C1)CC3, Annotation [C12H10]+, Rule of HR False"}, "num_peaks": "18", "compound_name": "Acenaphthene", "retention_time": null, "retention_index": 1528.3, "precursor_mz": 154.07741, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01509, 295758.0], [75.02295, 509657.0], [76.03075, 1635356.0], [76.53242, 205544.0], [86.01508, 191522.0], [87.02293, 327509.0], [98.01508, 227977.0], [126.04635, 562426.0], [150.04636, 1619866.0], [151.05418, 1937000.0], [152.06194, 9114349.0], [153.06969, 18918992.0], [154.07741, 12248891.0], [155.0808, 1483779.0], [165.06972, 206834.0], [167.08536, 417705.0], [169.06462, 800183.0], [179.0602, 516826.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "GVEPBJHOBDJJJI-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"75.02299": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "87.02298": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03079": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02296": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03863": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "176.06194": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.05429": "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7", "201.06982": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "202.07756": "Theoretical m/z 202.077698, Mass diff 0 (0.69 ppm), SMILES C1=CC=C2C(=C1)C3=CC=CC4=CC=CC2=C43, Annotation [C16H10]+, Rule of HR False"}, "num_peaks": "17", "compound_name": "Fluoranthene", "retention_time": null, "retention_index": 2102.7, "precursor_mz": 202.07756, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02299, 112456.0], [87.02298, 183640.0], [88.03079, 367434.0], [99.02296, 124952.0], [100.03078, 376079.0], [101.03863, 381288.0], [150.04642, 86059.0], [174.04634, 246963.0], [176.06194, 141676.0], [198.0464, 244370.0], [199.05429, 285767.0], [200.06207, 1958890.0], [201.06982, 1103710.0], [202.07756, 8104188.0], [203.08084, 1377015.0], [204.08421, 98067.0], [219.08043, 186623.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "BBEAQIROQSPTKN-UHFFFAOYSA-N", "smiles": "C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"87.02299": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.0308": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02298": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03864": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "199.05429": "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7", "201.06982": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "202.07759": "Theoretical m/z 202.077698, Mass diff 0 (0.54 ppm), SMILES C=1C=C2C=CC3=CC=CC=4C=CC(C1)=C2C34, Annotation [C16H10]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Pyrene", "retention_time": null, "retention_index": 2154.5, "precursor_mz": 202.07759, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[87.02299, 147113.0], [88.0308, 305149.0], [99.02298, 137042.0], [100.0308, 508914.0], [101.03864, 472094.0], [101.54032, 82430.0], [150.04637, 80741.0], [174.04631, 212706.0], [198.04643, 262925.0], [199.05429, 295144.0], [200.06209, 1960712.0], [201.06982, 1270466.0], [202.07759, 7974712.0], [203.08086, 1335645.0], [204.0843, 121774.0], [219.08044, 182944.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H14", "inchikey": "XJKSTNDFUHDPQJ-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"88.03077": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "101.03861": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "113.03854": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "115.05423": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "151.05412": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "153.06976": "Theoretical m/z 153.069873, Mass diff 0 (0.74 ppm), SMILES *C=1C=CC(=CC1)C=2C=CC=CC2, Annotation [C12H10-H]+, Rule of HR True", "176.06192": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "189.06972": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "201.06986": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "213.06973": "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9", "215.08548": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "227.08588": "Theoretical m/z 227.086075, Mass diff 0 (0 ppm), Formula C18H11", "230.10886": "Theoretical m/z 230.108994, Mass diff 0 (0.58 ppm), SMILES C=1C=CC(=CC1)C=2C=CC(=CC2)C=3C=CC=CC3, Annotation [C18H14]+, Rule of HR False"}, "num_peaks": "25", "compound_name": "para-Terphenyl", "retention_time": null, "retention_index": 2207.5, "precursor_mz": 230.10886, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[88.03077, 233962.0], [101.03861, 353544.0], [113.03854, 437845.0], [115.05423, 690291.0], [128.062, 293046.0], [151.05412, 266397.0], [152.06195, 961184.0], [153.06976, 409346.0], [176.06192, 232793.0], [189.06972, 408734.0], [200.0619, 342984.0], [201.06986, 238974.0], [202.07758, 1292332.0], [203.08093, 374439.0], [213.06973, 256631.0], [215.08548, 1220866.0], [216.08881, 217320.0], [224.062, 181393.0], [226.07771, 1503774.0], [227.08588, 1198323.0], [228.09344, 2885510.0], [229.10123, 1791323.0], [230.10886, 17890056.0], [231.11214, 3536976.0], [232.11542, 320231.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10S", "inchikey": "YEUHHUCOSQOCIX-UHFFFAOYSA-N", "smiles": "S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "163.05408": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "187.05406": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06969": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "201.06973": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "233.04245": "Theoretical m/z 233.042496, Mass diff -0.001 (0 ppm), Formula C16H9S", "234.04965": "Theoretical m/z 234.049775, Mass diff 0 (0.53 ppm), SMILES S1C=2C=CC=CC2C=3C=CC=4C=CC=CC4C13, Annotation [C16H10S]+, Rule of HR False"}, "num_peaks": "23", "compound_name": "Benzo[b]naphtho[2,1-d]thiophene", "retention_time": null, "retention_index": 2419.3, "precursor_mz": 234.04965, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[91.05425, 49130.0], [93.52686, 61653.0], [94.53469, 76638.0], [104.01679, 126871.0], [116.01675, 112547.0], [117.02459, 99108.0], [162.04623, 54491.0], [163.05408, 136418.0], [164.06198, 56321.0], [187.05406, 273349.0], [188.06189, 200750.0], [189.06969, 453336.0], [190.07306, 77884.0], [200.06189, 135620.0], [201.06973, 74692.0], [202.07758, 425058.0], [203.08086, 72058.0], [226.07762, 63460.0], [232.03409, 769638.0], [233.04245, 382457.0], [234.04965, 4404102.0], [235.05304, 725574.0], [236.04547, 251450.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12", "inchikey": "HAPOJKSPCGLOOD-UHFFFAOYSA-N", "smiles": "C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"163.05414": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "187.05412": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06975": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "211.05426": "Theoretical m/z 211.054775, Mass diff 0 (0 ppm), Formula C17H7", "213.0699": "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9", "215.0855": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "216.09326": "Theoretical m/z 216.093354, Mass diff 0 (0.44 ppm), SMILES C=1C=CC=2C=C3C(=CC2C1)C=4C=CC=CC4C3, Annotation [C17H12]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "2,3-Benzofluorene", "retention_time": null, "retention_index": 2257.5, "precursor_mz": 216.09326, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[93.52689, 122035.0], [94.53471, 241743.0], [95.03638, 42130.0], [105.52688, 47526.0], [106.53471, 171653.0], [107.03639, 60004.0], [107.5425, 180288.0], [108.03385, 97471.0], [163.05414, 68194.0], [187.05412, 167183.0], [188.06201, 86262.0], [189.06975, 239421.0], [190.07321, 37778.0], [211.05426, 117044.0], [212.06215, 60813.0], [213.0699, 808499.0], [214.07317, 202222.0], [215.0855, 3634570.0], [216.09326, 2535030.0], [217.09671, 444170.0], [218.09999, 37976.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H12", "inchikey": "FTOVXSOBNPWTSH-UHFFFAOYSA-N", "smiles": "C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"113.03859": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "223.05458": "Theoretical m/z 223.054775, Mass diff 0 (0 ppm), Formula C18H7", "225.07063": "Theoretical m/z 225.070425, Mass diff -0.001 (0 ppm), Formula C18H9", "249.07106": "Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9", "252.09328": "Theoretical m/z 252.093354, Mass diff 0 (0.29 ppm), SMILES C=1C=CC2=C(C1)C=C3C4=CC=CC=C4C5=CC=CC2=C53, Annotation [C20H12]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Benzofluoranthene", "retention_time": null, "retention_index": 2770.0, "precursor_mz": 252.09328, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[112.03078, 92832.0], [113.03859, 111932.0], [124.03081, 93226.0], [126.04643, 123459.0], [126.5481, 43989.0], [222.04648, 29360.0], [223.05458, 29402.0], [224.06206, 107836.0], [225.04291, 45245.0], [225.07063, 30771.0], [226.07773, 74947.0], [249.07106, 46911.0], [250.07774, 435201.0], [252.09328, 2652227.0], [253.0966, 577732.0], [254.09994, 44174.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H12", "inchikey": "HAXBIWFMXWRORI-UHFFFAOYSA-N", "smiles": "C1=CC2=CC3=C(C=C2C=C1)C1=C2C3=CC=CC2=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"113.03858": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "125.03863": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "225.0706": "Theoretical m/z 225.070425, Mass diff -0.001 (0 ppm), Formula C18H9", "249.07095": "Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9", "252.09329": "Theoretical m/z 252.093354, Mass diff 0 (0.25 ppm), SMILES C=1C=CC=2C=C3C4=CC=CC5=CC=CC(C3=CC2C1)=C54, Annotation [C20H12]+, Rule of HR False"}, "num_peaks": "18", "compound_name": "Benzo(k)fluoranthene", "retention_time": null, "retention_index": 2777.2, "precursor_mz": 252.09329, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[112.03078, 43044.0], [113.03858, 75085.0], [124.03078, 45022.0], [125.03863, 78398.0], [126.04642, 94362.0], [126.5481, 27102.0], [222.04645, 16068.0], [224.06206, 60746.0], [225.04289, 19883.0], [225.0706, 22970.0], [226.07776, 28424.0], [248.06213, 85720.0], [249.07095, 36042.0], [250.07776, 357881.0], [251.08008, 71136.0], [252.09329, 1507960.0], [253.09663, 333537.0], [254.09987, 34334.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H12", "inchikey": "SXQBHARYMNFBPS-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C3C2=CC2=C4C(C=CC(C=C1)=C34)=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"95.08554": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "125.03858": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "137.03859": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "273.07108": "Theoretical m/z 273.070425, Mass diff -0.001 (0 ppm), Formula C22H9", "276.09332": "Theoretical m/z 276.093354, Mass diff 0 (0.12 ppm), SMILES C1=CC=C2C(=C1)C3=CC=C4C=CC5=CC=CC=6C=C2C3=C4C56, Annotation [C22H12]+, Rule of HR False"}, "num_peaks": "22", "compound_name": "Indeno[1,2,3-cd]pyrene", "retention_time": null, "retention_index": 3177.0, "precursor_mz": 276.09332, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[95.08554, 20412.0], [124.03075, 22679.0], [125.03858, 16093.0], [136.03075, 39462.0], [136.53239, 12619.0], [137.03859, 85814.0], [137.54018, 11865.0], [138.04637, 50505.0], [138.54802, 24913.0], [225.04285, 90200.0], [227.02208, 36290.0], [239.09486, 10575.0], [248.06212, 22915.0], [265.01981, 10364.0], [266.99915, 13104.0], [272.06207, 55232.0], [273.07108, 19727.0], [274.07782, 190377.0], [275.08582, 65296.0], [276.09332, 1030151.0], [277.09662, 241507.0], [300.06079, 11698.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H14", "inchikey": "LHRCREOYAASXPZ-UHFFFAOYSA-N", "smiles": "C1=CC2=CC=C3C=C4C(C=CC5=CC=CC=C45)=CC3=C2C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"113.03861": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "125.0386": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "137.03862": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "139.05423": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "278.10898": "Theoretical m/z 278.10901, Mass diff 0 (0.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=C4C(C=CC=5C=CC=CC54)=CC32, Annotation [C22H14]+, Rule of HR False"}, "num_peaks": "22", "compound_name": "Dibenzanthracene", "retention_time": null, "retention_index": 3190.5, "precursor_mz": 278.10898, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[112.03078, 35542.0], [113.03861, 57361.0], [124.03078, 50346.0], [125.0386, 90574.0], [126.04641, 48964.0], [137.03862, 111686.0], [137.54018, 35297.0], [138.04643, 203273.0], [138.54787, 45930.0], [139.05423, 182813.0], [139.55591, 42422.0], [209.01161, 45566.0], [248.06212, 52585.0], [250.07777, 82835.0], [252.09337, 49835.0], [274.07788, 170654.0], [275.08099, 59949.0], [276.09341, 448922.0], [277.0958, 79173.0], [278.10898, 3045891.0], [279.11237, 717099.0], [280.11584, 67309.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H9Cl5O", "inchikey": "UOAMTSKGCBMZTC-UHFFFAOYSA-N", "smiles": "C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)(C(Cl)(Cl)Cl)O)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01508": "Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02293": "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "78.0464": "Theoretical m/z 78.046403, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "79.05421": "Theoretical m/z 79.054228, Mass diff 0 (0.22 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True", "88.03069": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "95.0491": "Theoretical m/z 95.049141, Mass diff 0 (-0.43 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "103.0542": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06203": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "107.04919": "Theoretical m/z 107.049141, Mass diff 0 (0.46 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "116.06201": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "121.06471": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "129.01012": "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO", "138.99445": "Theoretical m/z 138.994516, Mass diff 0 (0.47 ppm), SMILES *C(*)(O)C1=CC=C(Cl)C=C1, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00565": "Theoretical m/z 139.008131, Mass diff 0.002 (0 ppm), Formula C5H9Cl2", "163.05411": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "176.06165": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.03062": "Theoretical m/z 199.030908, Mass diff 0 (1.45 ppm), SMILES *C1=CC=C(C=C1)C(*)(*)C2=CC=C(Cl)C=C2, Annotation [C13H11Cl-3H]+, Rule of HR True", "251.00234": "Theoretical m/z 251.002491, Mass diff 0 (0.6 ppm), SMILES *C(O)(C1=CC=C(Cl)C=C1)C2=CC=C(Cl)C=C2, Annotation [C13H10Cl2O-H]+, Rule of HR True"}, "num_peaks": "68", "compound_name": "Dicofol", "retention_time": null, "retention_index": 2379.7, "precursor_mz": 360.62118, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[70.07758, 1205.0], [73.04679, 1618.0], [74.01508, 6661.0], [75.02293, 13629.0], [78.0464, 5633.0], [79.05421, 6749.0], [79.92561, 4789.0], [81.52682, 3711.0], [81.92353, 1082.0], [82.53467, 1126.0], [88.03069, 1627.0], [93.9413, 1127.0], [95.0491, 2073.0], [95.08553, 2939.0], [98.01522, 1558.0], [103.0542, 2460.0], [104.06203, 1110.0], [106.07768, 1781.0], [107.04919, 1401.0], [112.00734, 1397.0], [116.06201, 2173.0], [118.99774, 1106.0], [119.08553, 1127.0], [120.97711, 1315.0], [121.06471, 2671.0], [123.11658, 1300.0], [126.04638, 2864.0], [129.01012, 5372.0], [133.01318, 2948.0], [135.0625, 2520.0], [135.1167, 2172.0], [138.99445, 45070.0], [139.00565, 8682.0], [140.9915, 26059.0], [142.00615, 1749.0], [147.08018, 2601.0], [150.04419, 2930.0], [153.00326, 1740.0], [155.08543, 1849.0], [159.11668, 1461.0], [163.05411, 13876.0], [164.06198, 9135.0], [168.08856, 1454.0], [169.03448, 2253.0], [171.95169, 1244.0], [175.14772, 1364.0], [176.06165, 9902.0], [196.97522, 1360.0], [199.03062, 14723.0], [221.08421, 2564.0], [223.06361, 1133.0], [225.04277, 7546.0], [228.02126, 3568.0], [229.00108, 2533.0], [230.99824, 1117.0], [251.00234, 104885.0], [251.85996, 1664.0], [252.99939, 65587.0], [254.00272, 10181.0], [265.0195, 1496.0], [266.99884, 2730.0], [281.05069, 2669.0], [299.06149, 3239.0], [324.98612, 1665.0], [359.02802, 1144.0], [360.0278, 1064.0], [387.00278, 1743.0], [401.05405, 1386.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H10O", "inchikey": "RWCCWEUUXYIKHB-UHFFFAOYSA-N", "smiles": "O=C(C1=CC=CC=C1)C1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"71.08551": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "76.03075": "Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03854": "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "95.04913": "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "105.03347": "Theoretical m/z 105.033489, Mass diff 0 (0.18 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True", "107.08548": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "143.08542": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "153.06973": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "165.06975": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "169.06461": "Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O", "181.06461": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "182.07237": "Theoretical m/z 182.072617, Mass diff 0 (1.36 ppm), SMILES O=C(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C13H10O]+, Rule of HR False"}, "num_peaks": "26", "compound_name": "Benzophenone", "retention_time": null, "retention_index": 1659.6, "precursor_mz": 182.07237, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[71.08551, 165195.0], [74.01508, 132161.0], [75.02605, 76412.0], [76.03075, 189457.0], [77.03854, 2828210.0], [78.04192, 184114.0], [95.04913, 741441.0], [96.05244, 51218.0], [105.03347, 4731062.0], [106.0368, 312683.0], [107.08548, 75829.0], [126.04633, 59227.0], [143.08542, 59751.0], [151.02399, 81842.0], [152.0619, 408670.0], [153.06973, 269014.0], [154.07753, 163239.0], [165.06975, 87444.0], [169.06461, 89550.0], [171.11665, 96789.0], [181.06461, 2793537.0], [182.07237, 3111469.0], [183.07573, 414740.0], [223.06351, 69496.0], [227.02197, 62326.0], [299.06146, 94478.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H12O", "inchikey": "WXPWZZHELZEVPO-UHFFFAOYSA-N", "smiles": "CC1=CC=C(C=C1)C(=O)C1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03848": "Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04632": "Theoretical m/z 78.046403, Mass diff 0 (1.06 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "89.03848": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04635": "Theoretical m/z 90.046401, Mass diff 0 (0.56 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False", "91.05412": "Theoretical m/z 91.054226, Mass diff 0 (1.16 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "95.04905": "Theoretical m/z 95.049141, Mass diff 0 (-0.96 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "105.03339": "Theoretical m/z 105.033489, Mass diff 0 (0.94 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True", "109.06468": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "115.05405": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.04899": "Theoretical m/z 119.049144, Mass diff 0 (1.3 ppm), SMILES *C(=O)C1=CC=C(C=C1)C, Annotation [C8H8O-H]+, Rule of HR True", "153.06952": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "165.0696": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.08519": "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11", "181.06439": "Theoretical m/z 181.064792, Mass diff 0 (2.22 ppm), SMILES *C1=CC=C(C=C1)C(=O)C=2C=CC=CC2, Annotation [C13H10O-H]+, Rule of HR True", "195.08009": "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O", "196.08788": "Theoretical m/z 196.088273, Mass diff 0 (2 ppm), SMILES O=C(C=1C=CC=CC1)C2=CC=C(C=C2)C, Annotation [C14H12O]+, Rule of HR False"}, "num_peaks": "25", "compound_name": "4-Methylbenzophenone", "retention_time": null, "retention_index": 1786.6, "precursor_mz": 196.08788, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03848, 637746.0], [78.04632, 54478.0], [89.03848, 232060.0], [90.04635, 66496.0], [91.05412, 1468510.0], [92.05748, 110229.0], [95.04905, 221257.0], [96.03372, 103955.0], [105.03339, 718545.0], [106.03673, 59021.0], [109.06468, 343607.0], [115.05405, 64684.0], [119.04899, 4571288.0], [120.05232, 387036.0], [152.06174, 206442.0], [153.06952, 120073.0], [164.06168, 48032.0], [165.0696, 296941.0], [166.07284, 70774.0], [167.08519, 101912.0], [181.06439, 2728311.0], [182.06775, 379502.0], [195.08009, 108307.0], [196.08788, 789222.0], [197.09122, 114580.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H3Br3O", "inchikey": "BSWWXRFVMJHFBN-UHFFFAOYSA-N", "smiles": "OC1=C(Br)C=C(Br)C=C1Br", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01511": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "78.91777": "Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br", "116.93339": "Theoretical m/z 116.933987, Mass diff 0 (0 ppm), Formula C3H2Br", "138.91742": "Theoretical m/z 138.918337, Mass diff 0 (0 ppm), Formula C5Br", "140.93335": "Theoretical m/z 140.933987, Mass diff 0 (0 ppm), Formula C5H2Br", "158.9437": "Theoretical m/z 158.944552, Mass diff 0 (0 ppm), Formula C5H4BrO", "194.84375": "Theoretical m/z 194.844499, Mass diff 0 (0 ppm), Formula C3HBr2", "198.83971": "Theoretical m/z 198.839414, Mass diff -0.001 (0 ppm), Formula C2HBr2O", "220.85945": "Theoretical m/z 220.860149, Mass diff 0 (0 ppm), Formula C5H3Br2", "224.85535": "Theoretical m/z 224.855064, Mass diff -0.001 (0 ppm), Formula C4H3Br2O", "302.76596": "Theoretical m/z 302.765576, Mass diff -0.001 (0 ppm), Formula C4H2Br3O", "327.77258": "Theoretical m/z 327.772858, Mass diff 0 (0.85 ppm), SMILES BrC=1C=C(Br)C(O)=C(Br)C1, Annotation [C6H3Br3O]+, Rule of HR False"}, "num_peaks": "85", "compound_name": "2,4,6-Tribromophenol", "retention_time": null, "retention_index": 1677.9, "precursor_mz": 327.77258, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[72.08886, 13064.0], [74.01511, 9621.0], [77.03856, 32167.0], [78.91777, 16718.0], [79.05422, 58824.0], [80.91577, 27550.0], [81.06988, 13820.0], [82.07769, 37606.0], [83.08549, 15743.0], [86.10449, 13020.0], [90.01006, 34871.0], [91.05424, 86976.0], [92.06204, 56863.0], [93.0699, 267355.0], [94.04133, 31807.0], [95.08553, 36179.0], [96.09334, 15184.0], [97.10117, 15355.0], [107.0855, 90059.0], [108.09332, 12041.0], [109.10118, 20245.0], [110.10893, 12902.0], [111.11681, 14800.0], [115.92555, 13025.0], [116.04942, 16767.0], [116.93339, 18978.0], [117.06982, 16711.0], [117.92346, 10616.0], [118.06501, 26323.0], [118.9314, 17413.0], [119.08547, 15368.0], [121.1011, 12148.0], [122.10892, 58838.0], [125.13243, 20715.0], [128.06198, 9673.0], [130.06497, 10507.0], [132.09325, 8587.0], [138.91742, 11632.0], [139.92552, 14985.0], [140.93335, 235620.0], [141.93677, 35524.0], [142.93132, 228564.0], [143.08545, 6890.0], [143.93459, 18952.0], [144.09325, 7202.0], [149.04477, 10957.0], [154.07745, 7390.0], [157.93604, 20018.0], [158.9437, 14518.0], [159.93404, 21665.0], [160.9418, 15633.0], [169.10104, 19041.0], [169.93597, 46905.0], [171.93398, 52591.0], [184.12454, 11352.0], [185.13236, 11329.0], [194.84375, 9627.0], [196.84166, 17378.0], [198.83971, 9209.0], [209.01148, 10219.0], [209.13217, 7603.0], [219.85167, 29381.0], [220.85945, 73926.0], [221.84961, 51818.0], [222.85744, 116586.0], [223.84756, 31566.0], [224.85535, 58582.0], [225.04277, 9999.0], [247.84653, 53226.0], [248.85477, 21335.0], [249.84448, 114206.0], [250.85266, 42020.0], [251.84236, 70157.0], [252.8506, 23418.0], [253.8578, 6994.0], [300.768, 16119.0], [302.76596, 16880.0], [327.77258, 219979.0], [328.77554, 19358.0], [329.77054, 674159.0], [330.77386, 48668.0], [331.76843, 631579.0], [332.77176, 44568.0], [333.76639, 208218.0], [334.76987, 12847.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H4Cl2N2O2", "inchikey": "BIXZHMJUSMUDOQ-UHFFFAOYSA-N", "smiles": "NC1=C(Cl)C=C(C=C1Cl)[N+]([O-])=O", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"72.98383": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "90.03374": "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N", "96.98386": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "111.99465": "Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN", "123.9947": "Theoretical m/z 123.994851, Mass diff 0 (1.22 ppm), SMILES *C=1C=C(*)C(N)=C(Cl)C1, Annotation [C6H6ClN-3H]+, Rule of HR True", "132.96051": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "139.98952": "Theoretical m/z 139.989768, Mass diff 0 (1.77 ppm), SMILES *C=1C=C(C=C(Cl)C1*)[N+](*)=O, Annotation [C6H5ClNO-2H]+, Rule of HR False", "142.0052": "Theoretical m/z 142.005418, Mass diff 0 (1.53 ppm), SMILES *C=1C=C(C=C(Cl)C1*)[N+](*)=O, Annotation [C6H5ClNO]+, Rule of HR False", "147.97133": "Theoretical m/z 147.972079, Mass diff 0 (0 ppm), Formula C5H4Cl2N", "159.97116": "Theoretical m/z 159.971531, Mass diff 0 (2.32 ppm), SMILES *C=1C=C(Cl)C(N)=C(Cl)C1, Annotation [C6H5Cl2N-H]+, Rule of HR True", "175.9661": "Theoretical m/z 175.966447, Mass diff 0 (1.97 ppm), SMILES *C1=C(Cl)C=C(C=C1Cl)[N+](*)=O, Annotation [C6H4Cl2NO]+, Rule of HR False", "205.96413": "Theoretical m/z 205.964432, Mass diff 0 (1.47 ppm), SMILES O=[N+]([O-])C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C6H4Cl2N2O2]+, Rule of HR False"}, "num_peaks": "94", "compound_name": "2,6-Dichloro-4-nitroaniline", "retention_time": null, "retention_index": 1755.7, "precursor_mz": 205.96413, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[70.07762, 1519.0], [72.08874, 7534.0], [72.98383, 10397.0], [78.91771, 2501.0], [80.06195, 1467.0], [81.0698, 14405.0], [82.07758, 1590.0], [82.53455, 1148.0], [86.10443, 6354.0], [87.04401, 3042.0], [89.03846, 5235.0], [90.03374, 9092.0], [93.94112, 2747.0], [94.04125, 5645.0], [96.09324, 9043.0], [96.98386, 33627.0], [98.98094, 5844.0], [99.08028, 1767.0], [99.11669, 5294.0], [100.12, 1097.0], [106.07764, 3461.0], [108.09319, 1158.0], [110.10886, 6545.0], [111.99465, 2650.0], [113.13227, 9708.0], [118.07741, 2303.0], [121.10098, 1387.0], [122.1088, 1776.0], [123.11662, 1916.0], [123.9947, 58628.0], [125.00256, 5343.0], [125.99171, 21401.0], [127.05412, 1267.0], [127.148, 6527.0], [132.96051, 14383.0], [134.95746, 10229.0], [138.14004, 1057.0], [139.05399, 1565.0], [139.14784, 2972.0], [139.98952, 1611.0], [142.0052, 3255.0], [147.11653, 3342.0], [147.97133, 20218.0], [149.13222, 2859.0], [149.96834, 14443.0], [150.14003, 1526.0], [151.96526, 1042.0], [153.02039, 2533.0], [153.16336, 993.0], [156.09297, 5180.0], [159.11659, 3017.0], [159.97116, 21720.0], [160.12431, 1207.0], [161.96817, 11623.0], [163.14796, 922.0], [169.10082, 17437.0], [170.10443, 1813.0], [174.12767, 1171.0], [175.9661, 91344.0], [176.96936, 2540.0], [177.96314, 50607.0], [179.17888, 1005.0], [179.96002, 5775.0], [184.08792, 4477.0], [185.13203, 3893.0], [189.16328, 1707.0], [189.96899, 5264.0], [191.08481, 2848.0], [192.00021, 1659.0], [195.11664, 1056.0], [197.04445, 1488.0], [198.13983, 4526.0], [205.96413, 50645.0], [206.96736, 940.0], [207.96118, 32753.0], [208.0316, 2379.0], [209.13228, 1133.0], [209.95816, 1972.0], [210.01059, 3054.0], [211.06015, 4292.0], [217.19478, 1854.0], [229.19513, 1241.0], [231.21069, 1170.0], [232.21797, 4434.0], [266.99866, 4275.0], [285.00928, 5158.0], [325.98483, 988.0], [329.01407, 1954.0], [330.95914, 1905.0], [416.10773, 1365.0], [418.99442, 2957.0], [429.0878, 2453.0], [475.07263, 1159.0], [535.10876, 952.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H12", "inchikey": "DOWJXOHBNXRUOD-UHFFFAOYSA-N", "smiles": "CC1=C2C=CC3=CC=CC=C3C2=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"87.02295": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "115.05428": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "139.0542": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "151.05411": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "163.05417": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "165.06982": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "176.06192": "Theoretical m/z 176.062048, Mass diff 0 (0.73 ppm), SMILES *C1=CC=CC2=C1C=CC=3C=CC=CC32, Annotation [C14H10-2H]+, Rule of HR False", "187.05421": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06987": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "191.0854": "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11", "192.09314": "Theoretical m/z 192.093354, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC3=C2C=CC=C3C, Annotation [C15H12]+, Rule of HR False"}, "num_peaks": "27", "compound_name": "1-Methylphenanthrene", "retention_time": null, "retention_index": 1967.3, "precursor_mz": 192.09314, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[81.52688, 156138.0], [82.53469, 149017.0], [87.02295, 80414.0], [93.52692, 194930.0], [94.53471, 563090.0], [95.03639, 154028.0], [96.03387, 133162.0], [108.03385, 81225.0], [115.05428, 76529.0], [139.0542, 113921.0], [150.04642, 119362.0], [151.05411, 64375.0], [152.062, 120785.0], [162.04634, 80253.0], [163.05417, 339482.0], [164.06197, 278118.0], [165.06982, 1216416.0], [166.07321, 178307.0], [176.06192, 211960.0], [187.05421, 331565.0], [188.06201, 276368.0], [189.06987, 2666388.0], [190.07762, 1522730.0], [191.0854, 5124996.0], [192.09314, 6308095.0], [193.09648, 951522.0], [194.09988, 73655.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H7Cl3O2", "inchikey": "XEFQLINVKFYRCS-UHFFFAOYSA-N", "smiles": "OC1=C(OC2=CC=C(Cl)C=C2Cl)C=CC(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01516": "Theoretical m/z 74.015103, Mass diff 0 (0.78 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "77.03861": "Theoretical m/z 77.038578, Mass diff 0 (0.42 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True", "79.0543": "Theoretical m/z 79.054228, Mass diff 0 (0.91 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6+H]+, Rule of HR True", "87.04412": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "99.04417": "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2", "108.98403": "Theoretical m/z 108.983957, Mass diff 0 (0.67 ppm), SMILES *C1=CC=C(Cl)C=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True", "114.99461": "Theoretical m/z 114.995067, Mass diff 0 (0 ppm), Formula C5H4ClO", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "131.99739": "Theoretical m/z 132, Mass diff 0.002 (0 ppm), Formula C11", "132.96074": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.98941": "Theoretical m/z 142.989429, Mass diff 0 (0.13 ppm), SMILES *OC1=CC=C(Cl)C=C1O, Annotation [C6H5ClO2-H]+, Rule of HR True", "155.04933": "Theoretical m/z 155.04969, Mass diff 0 (0 ppm), Formula C11H7O", "172.96693": "Theoretical m/z 172.969158, Mass diff 0.002 (0 ppm), Formula C5H8Cl3", "189.01002": "Theoretical m/z 189.010717, Mass diff 0 (0 ppm), Formula C11H6ClO", "192.98048": "Theoretical m/z 192.98231, Mass diff 0.001 (0 ppm), Formula C7H7Cl2O2", "200.97318": "Theoretical m/z 200.974332, Mass diff 0.001 (0 ppm), Formula C11H2ClO2", "217.00513": "Theoretical m/z 217.00509, Mass diff 0 (0.18 ppm), SMILES *C1=CC=C(OC2=CC=C(Cl)C=C2O)C(*)=C1, Annotation [C12H9ClO2-3H]+, Rule of HR True", "252.98207": "Theoretical m/z 252.981769, Mass diff 0 (1.19 ppm), SMILES *C1=CC(Cl)=CC=C1OC2=CC=C(Cl)C=C2O, Annotation [C12H8Cl2O2-H]+, Rule of HR True", "287.95074": "Theoretical m/z 287.950623, Mass diff 0 (0.41 ppm), SMILES ClC1=CC=C(OC2=CC=C(Cl)C=C2O)C(Cl)=C1, Annotation [C12H7Cl3O2]+, Rule of HR False"}, "num_peaks": "93", "compound_name": "Triclosan", "retention_time": null, "retention_index": 2122.8, "precursor_mz": 287.95074, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.04685, 16633.0], [74.01516, 13175.0], [75.02615, 14958.0], [76.03084, 2431.0], [77.03861, 3137.0], [79.0543, 13330.0], [79.92556, 1179.0], [80.91583, 4514.0], [81.06997, 2815.0], [81.92362, 2482.0], [83.08562, 8252.0], [85.99185, 17787.0], [87.04412, 13473.0], [89.03864, 4033.0], [92.05759, 4560.0], [93.94132, 1246.0], [97.9918, 1979.0], [99.04417, 4352.0], [101.05977, 6972.0], [108.98403, 12560.0], [109.1012, 3077.0], [113.98679, 17617.0], [114.99461, 28853.0], [115.05424, 2524.0], [115.9839, 2684.0], [116.06207, 2004.0], [116.99161, 10363.0], [117.06992, 1298.0], [118.07759, 1860.0], [119.08554, 1861.0], [121.06488, 2984.0], [129.06981, 1717.0], [131.0856, 1295.0], [131.99739, 2103.0], [132.96074, 5163.0], [133.10126, 1305.0], [136.0883, 1223.0], [141.0697, 2440.0], [142.98941, 9641.0], [143.1067, 7522.0], [145.96848, 47289.0], [147.06569, 2189.0], [147.96553, 37978.0], [148.96875, 1227.0], [149.96256, 6569.0], [152.06203, 2854.0], [155.04933, 13762.0], [157.12207, 2282.0], [161.96344, 3200.0], [162.02301, 8798.0], [163.9605, 3363.0], [165.06985, 2684.0], [169.03465, 2190.0], [171.95177, 1154.0], [172.96693, 2603.0], [173.94983, 2545.0], [178.07754, 1113.0], [181.06474, 2727.0], [183.08048, 3810.0], [184.0882, 1266.0], [185.15334, 1211.0], [189.01002, 12766.0], [192.98048, 1117.0], [193.04993, 1148.0], [195.9839, 1406.0], [196.97514, 1406.0], [197.13252, 1603.0], [200.97318, 1653.0], [208.03184, 1515.0], [211.06055, 4096.0], [217.00513, 6298.0], [218.01298, 76295.0], [219.01636, 12735.0], [220.01001, 31464.0], [221.0136, 5755.0], [239.09511, 4953.0], [241.09172, 1803.0], [241.21603, 1715.0], [251.97409, 17726.0], [252.98207, 27700.0], [253.97113, 13178.0], [254.97897, 19161.0], [255.2321, 7201.0], [265.01981, 1155.0], [266.99933, 2349.0], [283.0307, 3000.0], [287.00674, 2282.0], [287.95074, 105160.0], [288.95429, 9821.0], [289.94778, 99377.0], [290.95123, 15124.0], [291.94488, 25350.0], [400.98502, 2332.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H11N3O", "inchikey": "MCPKSFINULVDNX-UHFFFAOYSA-N", "smiles": "CC1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"76.03082": "Theoretical m/z 76.030753, Mass diff 0 (0.89 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-2H]+, Rule of HR False", "77.03864": "Theoretical m/z 77.038578, Mass diff 0 (0.81 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04651": "Theoretical m/z 78.046403, Mass diff 0 (1.37 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False", "91.04177": "Theoretical m/z 91.041647, Mass diff 0 (1.35 ppm), SMILES *N=C1C=CC=CC1(*)*, Annotation [C6H7N-2H]+, Rule of HR False", "92.04958": "Theoretical m/z 92.049472, Mass diff 0 (1.17 ppm), SMILES *N=C1C=CC=CC1(*)*, Annotation [C6H7N-H]+, Rule of HR True", "93.05743": "Theoretical m/z 93.057297, Mass diff 0 (1.42 ppm), SMILES *N=C1C=CC=CC1(*)*, Annotation [C6H7N]+, Rule of HR False", "94.04144": "Theoretical m/z 94.041313, Mass diff 0 (1.35 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.04927": "Theoretical m/z 95.049141, Mass diff 0 (1.36 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "105.07001": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05433": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.04771": "Theoretical m/z 119.047799, Mass diff 0 (0.75 ppm), SMILES *N1N=C2C=CC=CC2=N1, Annotation [C6H5N3]+, Rule of HR False", "120.05561": "Theoretical m/z 120.055624, Mass diff 0 (0.12 ppm), SMILES *N1N=C2C=CC=CC2=N1, Annotation [C6H5N3+H]+, Rule of HR True", "128.0621": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "130.06523": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "141.06995": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "154.06519": "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N", "155.06044": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "166.06523": "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N", "168.08078": "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N", "180.08086": "Theoretical m/z 180.08078, Mass diff 0 (0.44 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "182.0601": "Theoretical m/z 182.060589, Mass diff 0 (0 ppm), Formula C12H8NO", "196.07574": "Theoretical m/z 196.076239, Mass diff 0 (0 ppm), Formula C13H10NO", "224.08197": "Theoretical m/z 224.082387, Mass diff 0 (0 ppm), Formula C13H10N3O", "225.0898": "Theoretical m/z 225.089661, Mass diff 0 (0.62 ppm), SMILES OC1=CC=C(C=C1N2N=C3C=CC=CC3=N2)C, Annotation [C13H11N3O]+, Rule of HR False"}, "num_peaks": "29", "compound_name": "Drometrizole", "retention_time": null, "retention_index": 2085.6, "precursor_mz": 225.0898, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[76.03082, 15009.0], [77.03864, 33079.0], [78.04651, 48189.0], [91.04177, 73799.0], [92.04958, 85947.0], [93.05743, 117864.0], [94.04144, 13541.0], [95.04927, 12490.0], [105.07001, 20705.0], [115.05433, 23509.0], [119.04771, 15500.0], [120.05561, 29154.0], [128.0621, 18543.0], [130.06523, 11866.0], [141.06995, 20135.0], [154.06519, 142192.0], [155.06044, 34708.0], [166.06523, 15144.0], [167.07303, 129768.0], [168.08078, 249176.0], [169.08423, 47360.0], [180.08086, 15626.0], [182.0601, 28026.0], [196.07574, 145844.0], [197.07906, 23997.0], [224.08197, 120301.0], [225.0898, 1182014.0], [226.04201, 13272.0], [226.09306, 178902.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H22O", "inchikey": "HEOCBCNFKCOKBX-SDNWHVSQSA-N", "smiles": "CC1=CC=C(C=C1)C=C2C3CCC(C2=O)(C3(C)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"76.03079": "Theoretical m/z 76.030753, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-2H]+, Rule of HR False", "77.03863": "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04649": "Theoretical m/z 78.046403, Mass diff 0 (1.12 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "79.0543": "Theoretical m/z 79.054228, Mass diff 0 (0.91 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True", "81.06997": "Theoretical m/z 81.069878, Mass diff 0 (1.14 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08556": "Theoretical m/z 83.085527, Mass diff 0 (0.4 ppm), SMILES *C(*)C(C)(C)C(*)(*)C, Annotation [C6H14-3H]+, Rule of HR True", "89.03864": "Theoretical m/z 89.038575, Mass diff 0 (0.72 ppm), SMILES *C1=CC=C(C=C1)C(*)*, Annotation [C7H8-3H]+, Rule of HR True", "90.04641": "Theoretical m/z 90.046401, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False", "91.05433": "Theoretical m/z 91.054226, Mass diff 0 (1.15 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "92.06214": "Theoretical m/z 92.062052, Mass diff 0 (0.96 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-6H]+, Rule of HR False", "93.07002": "Theoretical m/z 93.069877, Mass diff 0 (1.54 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-5H]+, Rule of HR True", "94.04143": "Theoretical m/z 94.041313, Mass diff 0 (1.24 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08562": "Theoretical m/z 95.085527, Mass diff 0 (0.98 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-3H]+, Rule of HR True", "102.04648": "Theoretical m/z 102.046401, Mass diff 0 (0.78 ppm), SMILES *C(*)=CC1=CC=C(*)C=C1, Annotation [C8H8-2H]+, Rule of HR False", "103.05432": "Theoretical m/z 103.054226, Mass diff 0 (0.92 ppm), SMILES *C(*)=CC1=CC=C(*)C=C1, Annotation [C8H8-H]+, Rule of HR True", "104.06216": "Theoretical m/z 104.062048, Mass diff 0 (1.07 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10-2H]+, Rule of HR False", "105.06999": "Theoretical m/z 105.069873, Mass diff 0 (1.11 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10-H]+, Rule of HR True", "106.0778": "Theoretical m/z 106.077698, Mass diff 0 (0.96 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10]+, Rule of HR False", "107.08559": "Theoretical m/z 107.085524, Mass diff 0 (0.62 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10+H]+, Rule of HR True", "108.09341": "Theoretical m/z 108.09335, Mass diff 0 (0.56 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-4H]+, Rule of HR False", "109.10125": "Theoretical m/z 109.101175, Mass diff 0 (0.69 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-3H]+, Rule of HR True", "113.0387": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "115.05432": "Theoretical m/z 115.054223, Mass diff 0 (0.84 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-3H]+, Rule of HR True", "116.06212": "Theoretical m/z 116.062048, Mass diff 0 (0.62 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-2H]+, Rule of HR False", "117.06991": "Theoretical m/z 117.069873, Mass diff 0 (0.31 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-H]+, Rule of HR True", "119.08562": "Theoretical m/z 119.085524, Mass diff 0 (0.81 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10+H]+, Rule of HR True", "120.05718": "Theoretical m/z 120.056963, Mass diff 0 (1.81 ppm), SMILES *C(=O)C1(*)CCC(*)C1(C)C, Annotation [C8H14O-6H]+, Rule of HR False", "121.10126": "Theoretical m/z 121.10118, Mass diff 0 (0.66 ppm), SMILES *C(*)(*)C1CCC(*)(C)C1(C)C, Annotation [C9H18-5H]+, Rule of HR True", "122.07273": "Theoretical m/z 122.072613, Mass diff 0 (0.96 ppm), SMILES *C(=O)C1(*)CCC(*)C1(C)C, Annotation [C8H14O-4H]+, Rule of HR False", "127.05426": "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7", "128.06213": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06993": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.0856": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "132.05708": "Theoretical m/z 132.056962, Mass diff 0 (0.9 ppm), SMILES *C1=CC=C(C=C1)C=C(*)C(*)=O, Annotation [C9H8O]+, Rule of HR False", "133.06486": "Theoretical m/z 133.064787, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(C=C1)C=C(*)C(*)=O, Annotation [C9H8O+H]+, Rule of HR True", "134.10901": "Theoretical m/z 134.109005, Mass diff 0 (0.04 ppm), SMILES *C=C(*)C1CCC(*)(C)C1(C)C, Annotation [C10H18-4H]+, Rule of HR False", "139.05428": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06995": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "143.0856": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "145.06488": "Theoretical m/z 145.064792, Mass diff 0 (0.6 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O-H]+, Rule of HR True", "146.07269": "Theoretical m/z 146.072617, Mass diff 0 (0.5 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O]+, Rule of HR False", "147.08049": "Theoretical m/z 147.080442, Mass diff 0 (0.32 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O+H]+, Rule of HR True", "149.09615": "Theoretical m/z 149.096088, Mass diff 0 (0.42 ppm), SMILES *C=C1C(=O)C2(*)CCC1C2(C)C, Annotation [C10H14O-H]+, Rule of HR True", "153.0699": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08554": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "157.06482": "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O", "159.0805": "Theoretical m/z 159.08099, Mass diff 0 (0 ppm), Formula C11H11O", "165.06993": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "166.07779": "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10", "167.08554": "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11", "169.0648": "Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O", "169.10121": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", "171.08046": "Theoretical m/z 171.08099, Mass diff 0 (0 ppm), Formula C12H11O", "178.0778": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.08548": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "181.10112": "Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13", "183.11685": "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15", "185.1326": "Theoretical m/z 185.133026, Mass diff 0 (0 ppm), Formula C14H17", "189.06982": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "191.08557": "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11", "193.10118": "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13", "195.11682": "Theoretical m/z 195.116826, Mass diff 0 (0.03 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C(*)C(C)(C)C(*)(*)C, Annotation [C15H22-7H]+, Rule of HR True", "197.09608": "Theoretical m/z 197.09664, Mass diff 0 (0 ppm), Formula C14H13O", "199.14818": "Theoretical m/z 199.148126, Mass diff 0 (0.27 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C(*)C(C)(C)C(*)(*)C, Annotation [C15H22-3H]+, Rule of HR True", "209.13272": "Theoretical m/z 209.132476, Mass diff 0 (1.17 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C2CCC(*)(*)C2(C)C, Annotation [C16H22-5H]+, Rule of HR True", "211.11182": "Theoretical m/z 211.111749, Mass diff 0 (0.34 ppm), SMILES *C1C(=CC2=CC=C(C=C2)C)C(=O)C(*)(*)C1(C)C, Annotation [C15H18O-3H]+, Rule of HR True", "211.14821": "Theoretical m/z 211.148132, Mass diff 0 (0.37 ppm), SMILES CC1=C(C)C2=C([CH+]CCC=C(C)\\C=C/2)C=C1, Annotation [C16H19]+, Rule of HR True", "213.12762": "Theoretical m/z 213.127399, Mass diff 0 (1.04 ppm), SMILES *C1C(=CC2=CC=C(C=C2)C)C(=O)C(*)(*)C1(C)C, Annotation [C15H18O-H]+, Rule of HR True", "221.13269": "Theoretical m/z 221.133026, Mass diff 0 (0 ppm), Formula C17H17", "223.14825": "Theoretical m/z 223.148676, Mass diff 0 (0 ppm), Formula C17H19", "225.12749": "Theoretical m/z 225.127399, Mass diff 0 (0.4 ppm), SMILES *C1=CC=C(C=C1)C=C2C(=O)C3(*)CCC2C3(C)C, Annotation [C16H18O-H]+, Rule of HR True", "239.14314": "Theoretical m/z 239.143039, Mass diff 0 (0.42 ppm), SMILES *C12C(=O)C(=CC3=CC=C(C=C3)C)C(CC1)C2(C)C, Annotation [C17H20O-H]+, Rule of HR True", "253.15889": "Theoretical m/z 253.158685, Mass diff 0 (0.81 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C(=O)[C](C)CC[CH]C(*)(C)C, Annotation [C18H24O-3H]+, Rule of HR True", "254.16666": "Theoretical m/z 254.16652, Mass diff 0 (0.55 ppm), SMILES O=C1C(=CC2=CC=C(C=C2)C)C3CCC1(C)C3(C)C, Annotation [C18H22O]+, Rule of HR False"}, "num_peaks": "118", "compound_name": "Enzacamene", "retention_time": null, "retention_index": 2079.0, "precursor_mz": 254.16666, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02613, 11373.0], [76.03079, 16087.0], [77.03863, 54017.0], [78.04649, 22865.0], [79.0543, 64085.0], [81.06997, 15148.0], [83.08556, 10080.0], [89.03864, 49966.0], [90.04641, 5802.0], [91.05433, 135182.0], [92.06214, 34007.0], [93.07002, 73428.0], [94.04143, 43089.0], [95.08562, 72691.0], [96.03384, 16227.0], [96.08894, 7883.0], [102.04648, 27576.0], [103.05432, 26634.0], [104.06216, 11120.0], [105.06999, 206161.0], [106.0778, 88693.0], [107.08559, 39853.0], [108.09341, 58614.0], [109.10125, 15300.0], [113.0387, 5968.0], [115.05432, 287582.0], [116.06212, 69272.0], [117.06991, 52335.0], [118.07776, 9759.0], [119.08562, 69386.0], [120.05718, 23857.0], [121.10126, 40877.0], [122.07273, 5077.0], [126.04635, 19433.0], [127.05426, 30656.0], [128.06213, 502466.0], [129.06993, 198636.0], [130.07784, 47603.0], [131.0856, 40646.0], [132.05708, 37991.0], [133.06486, 50197.0], [134.10901, 8960.0], [139.05428, 29530.0], [141.06995, 243143.0], [142.07779, 102914.0], [143.0856, 240917.0], [144.08899, 53147.0], [145.06488, 74720.0], [146.07269, 18668.0], [147.08049, 30500.0], [148.0883, 71357.0], [149.04494, 16092.0], [149.09615, 120414.0], [150.09953, 11086.0], [151.02422, 10148.0], [152.06206, 75947.0], [153.0699, 115826.0], [154.07773, 82011.0], [155.08554, 474694.0], [156.08894, 98898.0], [157.06482, 212754.0], [158.06822, 26747.0], [159.0805, 8626.0], [162.10411, 13263.0], [164.062, 5303.0], [165.06993, 118712.0], [166.07779, 45833.0], [167.08554, 68308.0], [168.09334, 86395.0], [169.0648, 22206.0], [169.10121, 380428.0], [170.10907, 197125.0], [171.08046, 178555.0], [172.0883, 99010.0], [173.09174, 10575.0], [178.0778, 33904.0], [179.08548, 42346.0], [180.09348, 19040.0], [181.10112, 78620.0], [182.1091, 30888.0], [183.11685, 283506.0], [184.12019, 76726.0], [185.1326, 37217.0], [189.06982, 6271.0], [191.08557, 7847.0], [192.09325, 5846.0], [193.10118, 21978.0], [194.10936, 8930.0], [195.11682, 34130.0], [196.12472, 63633.0], [197.09608, 82573.0], [198.14032, 69150.0], [199.14818, 17324.0], [206.10913, 15647.0], [207.03249, 10277.0], [207.1022, 6200.0], [209.13272, 15858.0], [210.10408, 7057.0], [211.06059, 5893.0], [211.11182, 74789.0], [211.14821, 281095.0], [212.11972, 86130.0], [213.12762, 11781.0], [221.13269, 47438.0], [222.13603, 6735.0], [223.14825, 30175.0], [224.11958, 5039.0], [225.043, 13026.0], [225.12749, 32823.0], [226.17166, 102893.0], [227.02219, 7074.0], [227.17506, 15899.0], [236.15613, 10882.0], [239.14314, 254460.0], [240.14645, 47499.0], [253.15889, 13939.0], [254.16666, 369947.0], [255.16995, 72293.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H24ClN3O", "inchikey": "UWSMKYBKUPAEJQ-UHFFFAOYSA-N", "smiles": "CC(C)(C)C1=CC(N2N=C3C=CC(Cl)=CC3=N2)=C(O)C(=C1)C(C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"76.01825": "Theoretical m/z 76.018724, Mass diff 0 (0 ppm), Formula C5H2N", "77.03862": "Theoretical m/z 77.038575, Mass diff 0 (0.58 ppm), SMILES *C=1C=CC(*)(*)C(*)(*)C1, Annotation [C6H8-3H]+, Rule of HR True", "79.0543": "Theoretical m/z 79.054226, Mass diff 0 (0.94 ppm), SMILES *C=1C=CC(*)(*)C(*)(*)C1, Annotation [C6H8-H]+, Rule of HR True", "90.03394": "Theoretical m/z 90.033822, Mass diff 0 (1.31 ppm), SMILES *N=C1C=CC(*)=CC1(*)*, Annotation [C6H7N-3H]+, Rule of HR True", "91.05431": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "98.99956": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "103.0543": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06995": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05428": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06215": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.0699": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "126.01059": "Theoretical m/z 126.010502, Mass diff 0 (0.7 ppm), SMILES *N=C1C=CC(Cl)=CC1(*)*, Annotation [C6H6ClN-H]+, Rule of HR True", "128.06212": "Theoretical m/z 128.062044, Mass diff 0 (0.59 ppm), SMILES *C=1C=C(C=C(*)C1*)C(C)(C)C, Annotation [C10H14-6H]+, Rule of HR False", "129.06993": "Theoretical m/z 129.069869, Mass diff 0 (0.47 ppm), SMILES *C=1C=C(C=C(*)C1*)C(C)(C)C, Annotation [C10H14-5H]+, Rule of HR True", "130.06517": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "131.08569": "Theoretical m/z 131.085519, Mass diff 0 (1.3 ppm), SMILES *C=1C=C(C=C(*)C1*)C(C)(C)C, Annotation [C10H14-3H]+, Rule of HR True", "133.0649": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "145.06482": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "147.08044": "Theoretical m/z 147.080438, Mass diff 0 (0.01 ppm), SMILES *C=1C=C(C=C(*)C1O)C(C)(C)C, Annotation [C10H14O-3H]+, Rule of HR True", "154.0166": "Theoretical m/z 154.016645, Mass diff 0 (0.29 ppm), SMILES *N1N=C2C=CC(Cl)=CC2=N1, Annotation [C6H4ClN3+H]+, Rule of HR True", "258.04285": "Theoretical m/z 258.043415, Mass diff 0 (0 ppm), Formula C13H9ClN3O", "286.07428": "Theoretical m/z 286.074176, Mass diff 0 (0.36 ppm), SMILES *C=1C=C(C=C(C1O)N2N=C3C=CC(Cl)=CC3=N2)C(*)(C)C, Annotation [C15H14ClN3O-H]+, Rule of HR True", "300.06085": "Theoretical m/z 300.058002, Mass diff -0.003 (0 ppm), Formula C20H11ClN", "314.1055": "Theoretical m/z 314.106015, Mass diff 0 (0 ppm), Formula C17H17ClN3O", "342.13669": "Theoretical m/z 342.136768, Mass diff 0 (0.23 ppm), SMILES *C(C=1C=C(C(O)=C(C1)C(C)(C)C)N2N=C3C=CC(Cl)=CC3=N2)(C)C, Annotation [C19H22ClN3O-H]+, Rule of HR True", "357.16022": "Theoretical m/z 357.160249, Mass diff 0 (0.08 ppm), SMILES ClC=1C=CC2=NN(N=C2C1)C3=CC(=CC(=C3O)C(C)(C)C)C(C)(C)C, Annotation [C20H24ClN3O]+, Rule of HR False"}, "num_peaks": "40", "compound_name": "2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol", "retention_time": null, "retention_index": 2652.8, "precursor_mz": 357.16022, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[76.01825, 16597.0], [77.03862, 17372.0], [79.0543, 17890.0], [90.03394, 25865.0], [91.05431, 60624.0], [98.99956, 13350.0], [103.0543, 27770.0], [105.06995, 63689.0], [115.05428, 39840.0], [116.06215, 16063.0], [117.0699, 22306.0], [119.08559, 15347.0], [126.01059, 26033.0], [128.06212, 21367.0], [129.06993, 22296.0], [130.06517, 15165.0], [131.08569, 22988.0], [133.0649, 60858.0], [144.53047, 18455.0], [145.06482, 14388.0], [147.08044, 15003.0], [149.54082, 21034.0], [154.0166, 16004.0], [258.04285, 30544.0], [260.04019, 12594.0], [286.07428, 192635.0], [287.07794, 31549.0], [288.07138, 62836.0], [300.06085, 13024.0], [307.168, 13054.0], [314.1055, 38367.0], [316.10306, 13733.0], [342.13669, 1229530.0], [343.14023, 245419.0], [344.13367, 393264.0], [345.13727, 77896.0], [357.16022, 196321.0], [358.16394, 41554.0], [359.15714, 62894.0], [360.16037, 13107.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H25N3O", "inchikey": "IYAZLDLPUNDVAG-UHFFFAOYSA-N", "smiles": "CC(C)(C)CC(C)(C)C1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03863": "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04645": "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False", "79.05428": "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6+H]+, Rule of HR True", "91.05432": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "103.05431": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06998": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "120.05559": "Theoretical m/z 120.055624, Mass diff 0 (0.28 ppm), SMILES *N1N=C2C=CC=CC2=N1, Annotation [C6H5N3+H]+, Rule of HR True", "133.06488": "Theoretical m/z 133.064798, Mass diff 0 (0.62 ppm), SMILES *C1=CC(=CC=C1O)C(*)(C)C, Annotation [C9H12O-3H]+, Rule of HR True", "180.08072": "Theoretical m/z 180.08078, Mass diff 0 (-0.33 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "224.08188": "Theoretical m/z 224.082387, Mass diff 0 (0 ppm), Formula C13H10N3O", "252.11322": "Theoretical m/z 252.113132, Mass diff 0 (0.35 ppm), SMILES *C(C1=CC=C(O)C(=C1)N2N=C3C=CC=CC3=N2)(C)C, Annotation [C15H15N3O-H]+, Rule of HR True", "323.19928": "Theoretical m/z 323.199219, Mass diff 0 (0.19 ppm), SMILES OC1=CC=C(C=C1N2N=C3C=CC=CC3=N2)C(C)(C)CC(C)(C)C, Annotation [C20H25N3O]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Octrizole", "retention_time": null, "retention_index": 2571.9, "precursor_mz": 323.19928, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03863, 18782.0], [78.04645, 13174.0], [79.05428, 27769.0], [91.05432, 29870.0], [103.05431, 19258.0], [105.06998, 75131.0], [120.05559, 15106.0], [133.06488, 100462.0], [167.05553, 15075.0], [180.08072, 11571.0], [224.08188, 61851.0], [251.10548, 17409.0], [252.11322, 1118239.0], [253.11659, 186776.0], [254.11986, 13450.0], [323.19928, 15937.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl4O", "inchikey": "PDMFRPIFZAKMLH-UHFFFAOYSA-N", "smiles": "ClC1=CC2=C(C3=C(O2)C=CC(Cl)=C3Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"85.0072": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.0151": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "96.98404": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "109.00731": "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H", "111.02292": "Theoretical m/z 111.023475, Mass diff 0 (0 ppm), Formula C9H3", "120.98405": "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl", "135.02278": "Theoretical m/z 135.023475, Mass diff 0 (0 ppm), Formula C11H3", "168.98372": "Theoretical m/z 168.984503, Mass diff 0 (0 ppm), Formula C11H2Cl", "170.99954": "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl", "204.96072": "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2", "240.93722": "Theoretical m/z 240.937858, Mass diff 0 (0 ppm), Formula C11H4Cl3", "244.93149": "Theoretical m/z 244.932773, Mass diff 0.001 (0 ppm), Formula C10H4Cl3O", "303.90103": "Theoretical m/z 303.901093, Mass diff 0 (0.21 ppm), SMILES ClC=1C=C(Cl)C2=C(OC3=CC=C(Cl)C(Cl)=C32)C1, Annotation [C12H4Cl4O]+, Rule of HR False"}, "num_peaks": "51", "compound_name": "1,2,7,9-Tetrachlorodibenzofuran", "retention_time": null, "retention_index": 2336.9, "precursor_mz": 303.90103, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[71.98778, 6354.0], [73.04684, 6567.0], [85.0072, 3732.0], [85.06484, 4142.0], [86.0151, 8197.0], [94.04139, 4548.0], [96.98404, 3548.0], [98.01514, 5514.0], [109.00731, 5181.0], [110.01517, 10468.0], [111.02292, 4622.0], [120.46843, 15384.0], [120.98405, 7733.0], [121.46689, 14033.0], [122.46525, 3680.0], [134.01515, 8360.0], [135.02278, 9110.0], [136.03082, 3552.0], [149.04483, 4254.0], [151.02409, 4221.0], [151.9502, 9670.0], [152.94872, 11888.0], [153.06978, 4280.0], [153.94743, 6322.0], [168.98372, 5545.0], [170.99954, 66643.0], [172.00293, 7376.0], [172.9966, 21538.0], [204.96072, 15944.0], [205.96837, 22104.0], [206.95769, 12364.0], [207.96562, 14000.0], [225.04291, 4937.0], [229.00153, 5594.0], [233.96333, 7487.0], [240.93722, 99399.0], [241.94058, 9630.0], [242.93437, 94620.0], [243.93771, 11897.0], [244.93149, 28975.0], [268.97846, 5468.0], [269.94031, 6425.0], [270.92926, 4632.0], [271.93719, 6699.0], [303.90103, 260618.0], [304.90427, 34421.0], [305.8981, 334570.0], [306.90143, 42077.0], [307.89508, 156830.0], [308.89838, 20926.0], [309.89236, 33012.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H3Cl7", "inchikey": "PYZHTHZEHQHHEN-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00726": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "109.00734": "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H", "121.00729": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "132.98401": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "142.94492": "Theoretical m/z 142.944986, Mass diff 0 (0.46 ppm), SMILES *C=1C=C(*)C(Cl)=CC1Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True", "180.98383": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "204.96042": "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2", "216.96072": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "286.8985": "Theoretical m/z 286.898886, Mass diff 0 (0 ppm), Formula C12H3Cl4", "356.83582": "Theoretical m/z 356.836048, Mass diff 0 (0.64 ppm), SMILES *C1=CC(=C(Cl)C=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True", "391.80484": "Theoretical m/z 391.804902, Mass diff 0 (0.16 ppm), SMILES ClC1=CC(Cl)=C(C=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H3Cl7]+, Rule of HR False"}, "num_peaks": "111", "compound_name": "2,2',3,4,5,5',6-Heptachlorobiphenyl", "retention_time": null, "retention_index": 2425.2, "precursor_mz": 391.80484, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.0468, 20803.0], [74.01508, 8349.0], [75.0261, 6456.0], [77.03856, 6348.0], [78.9178, 8668.0], [79.05423, 6471.0], [80.91576, 7084.0], [83.08552, 6651.0], [85.00726, 13657.0], [89.98778, 8828.0], [90.49174, 8445.0], [91.05425, 5979.0], [98.01511, 16245.0], [107.97599, 18060.0], [108.48001, 22263.0], [108.97455, 8441.0], [109.00734, 24394.0], [109.47858, 6054.0], [109.97312, 10266.0], [117.93704, 8905.0], [119.93414, 8180.0], [119.97614, 9775.0], [121.00729, 8239.0], [122.01498, 19565.0], [125.46046, 6226.0], [125.96446, 65419.0], [126.96298, 69545.0], [127.4647, 12707.0], [127.96149, 20839.0], [131.97606, 12389.0], [132.98401, 14981.0], [133.97318, 9984.0], [141.9371, 13479.0], [142.94492, 23957.0], [143.94344, 51923.0], [143.97601, 17709.0], [144.94188, 18971.0], [146.01502, 43687.0], [147.06561, 18438.0], [149.0448, 9154.0], [160.93324, 77641.0], [161.93175, 136228.0], [162.43349, 19574.0], [162.93025, 70496.0], [163.92877, 28645.0], [165.9371, 9878.0], [167.97618, 6187.0], [178.41757, 9843.0], [178.91219, 16019.0], [179.41629, 13981.0], [179.91077, 10258.0], [179.9761, 17189.0], [180.41475, 7403.0], [180.98383, 8678.0], [181.99159, 47999.0], [182.99489, 12459.0], [183.98874, 20397.0], [195.90208, 11277.0], [196.90062, 26997.0], [197.89903, 26065.0], [198.89761, 15484.0], [204.96042, 6498.0], [209.01154, 10182.0], [215.95276, 26088.0], [216.96072, 27709.0], [217.94971, 25120.0], [218.95767, 19208.0], [225.91385, 6540.0], [227.02205, 8703.0], [227.91083, 12860.0], [234.97096, 12098.0], [251.92938, 204565.0], [252.93257, 7752.0], [253.92644, 231729.0], [254.92966, 24022.0], [255.92352, 75780.0], [256.92679, 5940.0], [257.92053, 7713.0], [281.05112, 6353.0], [285.8905, 22202.0], [286.8985, 44814.0], [287.88754, 7511.0], [288.89548, 53191.0], [289.90372, 24319.0], [290.89264, 32911.0], [299.06155, 6560.0], [321.86697, 285142.0], [322.86963, 16682.0], [323.86395, 579819.0], [324.8671, 53344.0], [325.86102, 360307.0], [326.86414, 19326.0], [327.85797, 112298.0], [329.85501, 12438.0], [356.83582, 130115.0], [358.83295, 275554.0], [359.83771, 21116.0], [360.82993, 219693.0], [361.83466, 25148.0], [362.827, 59229.0], [363.83261, 11157.0], [364.8241, 21953.0], [391.80484, 177578.0], [393.80176, 427647.0], [395.7988, 442617.0], [396.80209, 29585.0], [397.79581, 231105.0], [398.79929, 11337.0], [399.79297, 69810.0], [400.79651, 9674.0], [401.78986, 12786.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H7Cl3", "inchikey": "IHIDFKLAWYPTKB-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C(=C1)Cl)C2=CC=C(C=C2)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01512": "Theoretical m/z 74.015103, Mass diff 0 (0.24 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02299": "Theoretical m/z 75.022928, Mass diff 0 (0.83 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "85.00729": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.0151": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.02296": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "96.98406": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02296": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98406": "Theoretical m/z 108.983957, Mass diff 0 (0.95 ppm), SMILES *C1=CC=CC(Cl)=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True", "123.02292": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "125.03861": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "146.9996": "Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl", "149.03857": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "151.05412": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "185.01515": "Theoretical m/z 185.015252, Mass diff 0 (0.55 ppm), SMILES *C=1C=CC(=CC1)C=2C(*)=CC=CC2Cl, Annotation [C12H9Cl-3H]+, Rule of HR True", "220.99202": "Theoretical m/z 220.991932, Mass diff 0 (0.4 ppm), SMILES *C1=CC=CC(Cl)=C1C=2C=CC(Cl)=CC2, Annotation [C12H8Cl2-H]+, Rule of HR True", "255.96082": "Theoretical m/z 255.960786, Mass diff 0 (0.13 ppm), SMILES ClC=1C=CC(=CC1)C=2C(Cl)=CC=CC2Cl, Annotation [C12H7Cl3]+, Rule of HR False"}, "num_peaks": "54", "compound_name": "2,4,6-Trichlorobiphenyl", "retention_time": null, "retention_index": 1796.7, "precursor_mz": 255.96082, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01512, 240983.0], [75.02299, 532192.0], [85.00729, 105208.0], [86.0151, 142091.0], [87.02296, 83191.0], [92.00349, 158171.0], [93.01135, 379941.0], [93.06997, 180309.0], [94.0414, 118311.0], [94.07775, 93957.0], [95.08559, 93738.0], [96.98406, 104630.0], [98.01518, 342912.0], [99.02296, 214294.0], [106.51048, 93264.0], [108.98406, 102754.0], [109.99184, 497696.0], [110.99033, 374867.0], [122.01512, 175750.0], [123.02292, 213084.0], [124.03085, 89742.0], [125.03861, 90553.0], [146.9996, 103798.0], [147.06561, 109760.0], [149.03857, 291605.0], [150.04637, 1766477.0], [151.05412, 864407.0], [152.05749, 89527.0], [160.00737, 118048.0], [169.06474, 263277.0], [178.96474, 89327.0], [179.06033, 177086.0], [184.00746, 145972.0], [185.01515, 158052.0], [186.02303, 6019998.0], [187.02635, 805398.0], [188.02004, 1977181.0], [189.02336, 254876.0], [203.02576, 83349.0], [213.0213, 120860.0], [219.98413, 495442.0], [220.99202, 785101.0], [221.98114, 413820.0], [222.98906, 521690.0], [223.99228, 107598.0], [224.98604, 88073.0], [239.00105, 101582.0], [255.96082, 7689247.0], [256.9642, 1088212.0], [257.95782, 7290703.0], [258.96121, 963191.0], [259.9549, 2322418.0], [260.95825, 291612.0], [261.95203, 252452.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H2Cl8", "inchikey": "HHXNVASVVVNNDG-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C(=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"85.00732": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "94.96837": "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl", "109.00726": "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H", "119.9994": "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10", "133.00742": "Theoretical m/z 133.007825, Mass diff 0 (0 ppm), Formula C11H", "142.94501": "Theoretical m/z 142.944986, Mass diff 0 (0.17 ppm), SMILES *C1=C(*)C(Cl)=CC=C1Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True", "145.00723": "Theoretical m/z 145.007825, Mass diff 0 (0 ppm), Formula C12H", "180.98384": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "212.88263": "Theoretical m/z 212.882694, Mass diff 0 (0.3 ppm), SMILES *C=1C(*)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6H2Cl4-H]+, Rule of HR True", "214.94499": "Theoretical m/z 214.94553, Mass diff 0 (0 ppm), Formula C12HCl2", "250.92181": "Theoretical m/z 250.922208, Mass diff 0 (0 ppm), Formula C12H2Cl3", "320.8591": "Theoretical m/z 320.859913, Mass diff 0 (0 ppm), Formula C12H2Cl5", "390.79776": "Theoretical m/z 390.797077, Mass diff 0.001 (1.75 ppm), SMILES *C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1C=2C(Cl)=CC=C(Cl)C2Cl, Annotation [C12H3Cl7-H]+, Rule of HR True", "425.76611": "Theoretical m/z 425.765931, Mass diff 0 (0.42 ppm), SMILES ClC1=CC=C(Cl)C(=C1Cl)C=2C(Cl)=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H2Cl8]+, Rule of HR False"}, "num_peaks": "189", "compound_name": "2,2',3,3',4,5',6,6'-Octachlorobiphenyl", "retention_time": null, "retention_index": 2473.0, "precursor_mz": 425.76611, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[79.05426, 27586.0], [80.06208, 19331.0], [83.08553, 27022.0], [83.97617, 29864.0], [85.00732, 30225.0], [85.10123, 18890.0], [89.98786, 69114.0], [90.49177, 28120.0], [94.96837, 19182.0], [103.05421, 22009.0], [107.47224, 64716.0], [107.97614, 107505.0], [108.47074, 40743.0], [109.00726, 70894.0], [109.10123, 68684.0], [109.97316, 30321.0], [110.10456, 21068.0], [119.9994, 50497.0], [122.01518, 26284.0], [124.95669, 18175.0], [126.45906, 53027.0], [131.97617, 46700.0], [133.00742, 21176.0], [133.97333, 22666.0], [139.14807, 18794.0], [141.06984, 81948.0], [142.0777, 76202.0], [142.44109, 34112.0], [142.94501, 163849.0], [143.08551, 38967.0], [143.43953, 51866.0], [143.94353, 340929.0], [143.97614, 72716.0], [144.44514, 46383.0], [144.94211, 144260.0], [145.00723, 23088.0], [145.9406, 28796.0], [146.015, 76949.0], [152.06201, 48449.0], [153.06979, 136820.0], [154.07768, 69625.0], [155.08545, 297950.0], [155.97609, 71136.0], [156.09331, 114348.0], [157.97299, 19890.0], [159.92555, 45353.0], [160.92375, 75938.0], [161.13242, 69707.0], [161.92256, 41453.0], [163.14806, 73260.0], [165.06982, 202704.0], [166.07768, 42634.0], [167.08545, 180807.0], [168.09332, 101610.0], [169.10109, 694668.0], [170.10445, 142134.0], [171.11673, 137438.0], [172.12012, 37279.0], [175.14801, 19825.0], [176.1559, 41599.0], [177.16371, 40634.0], [177.91374, 268655.0], [178.4154, 33808.0], [178.91226, 133436.0], [179.08537, 136058.0], [179.41383, 55105.0], [179.9108, 389281.0], [179.97592, 55102.0], [180.09329, 54353.0], [180.41243, 54955.0], [180.9093, 118996.0], [180.98384, 56713.0], [181.10103, 173318.0], [181.90784, 46311.0], [181.97322, 32086.0], [182.10889, 26317.0], [183.11674, 509802.0], [184.12009, 112250.0], [185.13236, 114292.0], [186.13968, 44449.0], [190.07767, 38556.0], [190.1676, 838155.0], [191.08545, 36612.0], [191.93405, 26531.0], [192.09316, 50704.0], [193.10114, 94748.0], [194.10898, 45548.0], [195.11673, 140457.0], [196.12471, 36203.0], [197.13242, 189802.0], [198.14021, 94421.0], [199.14803, 309461.0], [200.15596, 67829.0], [201.9135, 18047.0], [202.07768, 40823.0], [204.0936, 23267.0], [204.18263, 31164.0], [205.10114, 38498.0], [206.10875, 19955.0], [207.03236, 17913.0], [207.11673, 43039.0], [208.12474, 18393.0], [209.13246, 129910.0], [210.14047, 54762.0], [211.14809, 58460.0], [212.15631, 77031.0], [212.88263, 59616.0], [213.16371, 56287.0], [213.88113, 124056.0], [214.87974, 172048.0], [214.94499, 34308.0], [215.87808, 71574.0], [215.9529, 59279.0], [216.87677, 68912.0], [216.9563, 36497.0], [217.94988, 58482.0], [219.11687, 23550.0], [223.14807, 57316.0], [225.16374, 380851.0], [225.91385, 40933.0], [226.16644, 257027.0], [227.91077, 28757.0], [237.16376, 64700.0], [238.87959, 33329.0], [239.17947, 65950.0], [242.19777, 29644.0], [246.23451, 71985.0], [247.23737, 18423.0], [249.91377, 86295.0], [250.92181, 121754.0], [251.91103, 49901.0], [253.19513, 55496.0], [254.19795, 42747.0], [254.91574, 34386.0], [268.93234, 20059.0], [269.22073, 162034.0], [273.84891, 33886.0], [279.21063, 17843.0], [281.22656, 199358.0], [285.89044, 327277.0], [286.89383, 91979.0], [287.88751, 446306.0], [288.89069, 98325.0], [289.88458, 218972.0], [290.88803, 46692.0], [291.88196, 88833.0], [297.84799, 24849.0], [307.24197, 18507.0], [309.2576, 426501.0], [310.26044, 145286.0], [319.85141, 36596.0], [320.8591, 114896.0], [321.8486, 71800.0], [322.85638, 22803.0], [323.86307, 65387.0], [324.85339, 105331.0], [326.85062, 40742.0], [335.27301, 18607.0], [337.289, 201784.0], [349.28839, 22541.0], [355.82809, 488848.0], [356.83151, 100301.0], [357.82507, 883249.0], [358.8284, 162227.0], [359.82217, 650631.0], [360.82538, 156822.0], [361.81924, 183510.0], [362.82257, 55454.0], [363.81616, 99003.0], [365.3201, 290424.0], [390.79776, 88649.0], [392.79419, 133375.0], [393.80002, 18889.0], [394.79114, 104713.0], [395.79706, 44485.0], [396.7883, 92216.0], [398.78491, 32389.0], [410.39124, 19141.0], [425.76611, 184224.0], [426.76935, 75381.0], [427.76276, 1402259.0], [428.76608, 195587.0], [429.75974, 1711690.0], [430.763, 57542.0], [431.75684, 1092960.0], [432.76032, 145693.0], [433.7536, 243125.0], [434.75699, 52471.0], [435.75064, 35264.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10Cl12", "inchikey": "GVYLCNUFSHDAAW-UHFFFAOYSA-N", "smiles": "C12(C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "num_peaks": "86", "compound_name": "Mirex", "retention_time": null, "retention_index": 2586.7, "precursor_mz": 512.64551, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[94.96834, 231901.0], [95.96679, 126761.0], [105.93711, 88933.0], [112.45268, 97699.0], [113.45122, 98670.0], [116.90597, 399267.0], [117.93709, 138020.0], [118.90304, 580398.0], [118.9683, 136787.0], [119.93417, 90483.0], [119.99946, 233471.0], [120.90007, 142332.0], [129.93716, 356842.0], [130.93568, 199256.0], [131.93417, 280617.0], [140.90594, 594941.0], [141.93713, 197128.0], [142.903, 667466.0], [143.93416, 130109.0], [144.90006, 189489.0], [148.42004, 95552.0], [153.93707, 143383.0], [154.90294, 69390.0], [155.93411, 101282.0], [164.90588, 445254.0], [165.90451, 473129.0], [166.90294, 536820.0], [167.93407, 228847.0], [168.89995, 111627.0], [189.937, 273924.0], [190.90289, 100238.0], [191.93407, 207119.0], [200.88251, 362528.0], [201.87181, 178565.0], [202.87959, 338494.0], [204.87663, 103317.0], [224.90591, 108962.0], [226.90298, 92047.0], [234.84367, 2962400.0], [235.84578, 277015.0], [236.84068, 4542710.0], [237.84392, 421664.0], [238.83771, 3008444.0], [239.83984, 258351.0], [240.83473, 892376.0], [241.83685, 72354.0], [242.8318, 147848.0], [259.87488, 300924.0], [260.84091, 91831.0], [261.87189, 402656.0], [262.83816, 73682.0], [263.86905, 199623.0], [269.81265, 3570182.0], [270.81592, 217905.0], [271.80963, 6830630.0], [272.81296, 429664.0], [273.80661, 5130262.0], [274.80994, 336036.0], [275.80356, 2275102.0], [276.80682, 131951.0], [277.80063, 467431.0], [282.8436, 93393.0], [284.84073, 154617.0], [286.83789, 109277.0], [297.8486, 86899.0], [305.81241, 95847.0], [307.80951, 189381.0], [309.80652, 126769.0], [329.81238, 420944.0], [331.80939, 882280.0], [332.81229, 84265.0], [333.80643, 707434.0], [335.8035, 295819.0], [337.80054, 70572.0], [352.78116, 122592.0], [354.77832, 285214.0], [356.77527, 218370.0], [358.77249, 131841.0], [366.77832, 115510.0], [367.78613, 103137.0], [368.77554, 118290.0], [369.78293, 97713.0], [399.75009, 121119.0], [401.74728, 326085.0], [403.74429, 358929.0], [405.7413, 227519.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-CDRYSYESSA-N", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"72.98396": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01509": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02296": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03858": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04642": "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6", "82.94498": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98396": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.99962": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "98.9996": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "108.96066": "Theoretical m/z 108.960634, Mass diff 0 (0.24 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "110.99955": "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl", "120.96062": "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2", "132.96062": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.92163": "Theoretical m/z 142.921655, Mass diff 0 (0.18 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True", "146.9762": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "156.93721": "Theoretical m/z 156.937311, Mass diff 0 (0.64 ppm), SMILES *C(*)C(Cl)C(Cl)C(*)Cl, Annotation [C4H7Cl3-3H]+, Rule of HR True", "168.93727": "Theoretical m/z 168.937858, Mass diff 0 (0 ppm), Formula C5H4Cl3", "180.93718": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91392": "Theoretical m/z 216.913995, Mass diff 0 (0.35 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "69", "compound_name": "beta-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1775.6, "precursor_mz": 271.0274, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[72.98396, 384169.0], [74.01509, 267435.0], [75.02296, 588821.0], [77.03858, 395642.0], [78.04642, 95462.0], [82.94498, 989318.0], [83.9761, 96051.0], [84.98396, 1295101.0], [85.97314, 88069.0], [86.98103, 359906.0], [86.99962, 832796.0], [88.99665, 169236.0], [95.9528, 306359.0], [97.94987, 198817.0], [98.9996, 303620.0], [100.99669, 93585.0], [108.96066, 2580232.0], [109.96398, 100678.0], [110.95768, 2025179.0], [110.99955, 261929.0], [112.00742, 248136.0], [112.9547, 428432.0], [112.99661, 137486.0], [120.96062, 684336.0], [121.96844, 259760.0], [122.95764, 421029.0], [123.96552, 163100.0], [126.99449, 126847.0], [128.00233, 110454.0], [129.0101, 226107.0], [132.96062, 381347.0], [133.96843, 107178.0], [134.95766, 307984.0], [136.97328, 85105.0], [139.00572, 349256.0], [141.00276, 117920.0], [142.92163, 294579.0], [144.91866, 404889.0], [145.96838, 1290939.0], [146.9157, 151827.0], [146.9762, 855403.0], [147.96541, 823903.0], [148.97325, 489367.0], [149.96242, 142266.0], [155.92937, 224069.0], [156.93721, 137466.0], [157.92648, 228874.0], [158.9343, 82047.0], [162.97112, 98488.0], [168.93727, 125504.0], [170.93431, 86533.0], [172.96669, 930803.0], [174.96376, 551988.0], [176.96089, 93954.0], [179.92955, 86736.0], [180.93718, 8005130.0], [181.94054, 631383.0], [182.93419, 7765628.0], [183.93758, 506364.0], [184.93121, 2517101.0], [185.93463, 164683.0], [186.92825, 261587.0], [216.91392, 3001600.0], [217.91725, 269600.0], [218.91092, 3878263.0], [219.91429, 286021.0], [220.90796, 1933846.0], [221.91126, 132336.0], [222.90498, 416786.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-SHFUYGGZSA-N", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"72.98394": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03855": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.0464": "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6", "82.94496": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98394": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.9996": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "98.99959": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "108.96063": "Theoretical m/z 108.960634, Mass diff 0 (0.03 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "110.99952": "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl", "120.96058": "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2", "132.96059": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.9216": "Theoretical m/z 142.921655, Mass diff 0 (0.38 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True", "146.97614": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "180.93713": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91385": "Theoretical m/z 216.913995, Mass diff 0 (0.67 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "62", "compound_name": "alpha-1,2,3,4,5,6-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1732.4, "precursor_mz": 281.05096, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[72.98394, 420973.0], [74.01508, 344355.0], [75.02293, 843391.0], [77.03855, 535540.0], [78.0464, 134448.0], [82.94496, 1033768.0], [84.98394, 1498352.0], [86.981, 417274.0], [86.9996, 897496.0], [88.99664, 136765.0], [91.05422, 141238.0], [93.0335, 138418.0], [95.95278, 331149.0], [97.94984, 194848.0], [98.99959, 284293.0], [108.96063, 2122936.0], [110.95766, 1887936.0], [110.99952, 418339.0], [112.0074, 320416.0], [112.95468, 384484.0], [120.96058, 866780.0], [121.96836, 235192.0], [122.95761, 529711.0], [126.99446, 199962.0], [128.00227, 215272.0], [129.0101, 309819.0], [132.96059, 347078.0], [133.96838, 129866.0], [134.95761, 296741.0], [139.00569, 506250.0], [141.00273, 159056.0], [142.9216, 246338.0], [144.91866, 470445.0], [145.96834, 1843600.0], [146.95738, 229861.0], [146.97614, 965175.0], [147.96538, 1286384.0], [148.97322, 400014.0], [149.96245, 225706.0], [155.92934, 537858.0], [157.92641, 531812.0], [159.92339, 157520.0], [162.97104, 179670.0], [172.96664, 1385287.0], [174.9637, 858189.0], [176.96086, 131355.0], [179.92934, 137941.0], [180.93713, 12834147.0], [181.94046, 970679.0], [182.93413, 12281422.0], [183.93747, 776387.0], [184.93117, 3885810.0], [185.93452, 272499.0], [186.92819, 359296.0], [215.90608, 134866.0], [216.91385, 3267066.0], [217.90314, 424734.0], [218.91086, 4126228.0], [219.91422, 304314.0], [220.9079, 2064129.0], [221.91126, 140613.0], [222.90491, 459059.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-GNIYUCBRSA-N", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"72.98392": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01507": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02291": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03854": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04638": "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6", "82.94495": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98393": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.9996": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "98.99956": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "108.96062": "Theoretical m/z 108.960634, Mass diff 0 (0.12 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "108.98389": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "110.99954": "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl", "120.96057": "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2", "132.96057": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.92157": "Theoretical m/z 142.921655, Mass diff 0 (0.59 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True", "144.96039": "Theoretical m/z 144.96118, Mass diff 0 (0 ppm), Formula C6H3Cl2", "146.97615": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "156.93715": "Theoretical m/z 156.937311, Mass diff 0 (1.02 ppm), SMILES *C(*)C(Cl)C(Cl)C(*)Cl, Annotation [C4H7Cl3-3H]+, Rule of HR True", "180.93712": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91383": "Theoretical m/z 216.913995, Mass diff 0 (0.76 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "67", "compound_name": "Lindane", "retention_time": null, "retention_index": 1798.0, "precursor_mz": 281.05078, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[72.98392, 346306.0], [74.01507, 283863.0], [75.02291, 827252.0], [77.03854, 521830.0], [78.04638, 120533.0], [82.94495, 880903.0], [84.98393, 1283124.0], [86.981, 343059.0], [86.9996, 769428.0], [88.99662, 143638.0], [93.03351, 162118.0], [95.04912, 101671.0], [95.95278, 318129.0], [97.94984, 188959.0], [98.99956, 272628.0], [108.96062, 2063400.0], [108.98389, 202040.0], [110.95764, 1817828.0], [110.99954, 428181.0], [112.00736, 345511.0], [112.95464, 433826.0], [112.99654, 200756.0], [120.96057, 767340.0], [121.96833, 230116.0], [122.9576, 476719.0], [123.96544, 138736.0], [126.99448, 167405.0], [128.00226, 153590.0], [129.01007, 358017.0], [132.96057, 325862.0], [133.96841, 103966.0], [134.95764, 253360.0], [139.00568, 578669.0], [141.0027, 190310.0], [142.92157, 253005.0], [144.91862, 383260.0], [144.96039, 150685.0], [145.96832, 1566089.0], [146.95738, 176457.0], [146.97615, 1077879.0], [147.96536, 1044378.0], [148.97318, 611728.0], [149.96242, 189060.0], [155.92929, 436670.0], [156.93715, 136258.0], [157.92636, 445280.0], [158.9342, 106663.0], [159.9234, 123390.0], [162.97105, 132617.0], [172.96664, 1083530.0], [174.9637, 670213.0], [179.92938, 105015.0], [180.93712, 10068607.0], [181.94046, 798400.0], [182.93411, 9692896.0], [183.93745, 680038.0], [184.93114, 3163616.0], [185.93451, 205882.0], [186.92819, 316104.0], [215.90605, 329321.0], [216.91383, 2616866.0], [217.90306, 588985.0], [218.91086, 3429776.0], [219.91414, 418581.0], [220.9079, 1628241.0], [221.91106, 141636.0], [222.90492, 363600.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-GPIVLXJGSA-N", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"72.98393": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01506": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03854": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "82.94495": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98393": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.9996": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "98.99955": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "108.96062": "Theoretical m/z 108.960634, Mass diff 0 (0.12 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "110.99952": "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl", "120.96056": "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2", "132.96057": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.92157": "Theoretical m/z 142.921655, Mass diff 0 (0.59 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True", "146.9761": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "156.93709": "Theoretical m/z 156.937311, Mass diff 0 (1.41 ppm), SMILES *C(*)C(Cl)C(Cl)C(*)Cl, Annotation [C4H7Cl3-3H]+, Rule of HR True", "180.93712": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91385": "Theoretical m/z 216.913995, Mass diff 0 (0.67 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "64", "compound_name": "delta-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1842.6, "precursor_mz": 281.05093, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[72.98393, 278143.0], [74.01506, 214194.0], [75.02293, 518013.0], [77.03854, 288799.0], [82.94495, 712050.0], [83.9761, 81808.0], [84.98393, 1053785.0], [86.98099, 275758.0], [86.9996, 633753.0], [88.9966, 125559.0], [95.95277, 237072.0], [97.94983, 124336.0], [98.99955, 187424.0], [108.96062, 1616225.0], [110.95763, 1228166.0], [110.99952, 191925.0], [112.00737, 242137.0], [112.95466, 285821.0], [112.99653, 120468.0], [120.96056, 649714.0], [121.96838, 177990.0], [122.95759, 395447.0], [123.96545, 109075.0], [126.9945, 130020.0], [128.00226, 120090.0], [129.01009, 229560.0], [131.08551, 86136.0], [132.09331, 286660.0], [132.96057, 241360.0], [134.9576, 175381.0], [139.00566, 284244.0], [141.0027, 97317.0], [142.92157, 225892.0], [144.91859, 316056.0], [145.96832, 1107286.0], [146.95737, 134826.0], [146.9761, 690179.0], [147.96533, 788565.0], [148.97316, 351841.0], [149.04472, 106503.0], [149.96242, 145401.0], [155.92929, 310095.0], [156.93709, 89162.0], [157.92638, 310487.0], [159.92337, 99730.0], [162.97104, 103588.0], [172.96663, 731409.0], [174.96368, 513795.0], [179.92935, 90047.0], [180.93712, 7675515.0], [181.94044, 604221.0], [182.93413, 7615834.0], [183.93747, 530051.0], [184.93115, 2379905.0], [185.93456, 150188.0], [186.92816, 261535.0], [215.90605, 242267.0], [216.91385, 2368914.0], [217.90308, 446416.0], [218.91084, 2981816.0], [219.91418, 321257.0], [220.9079, 1422470.0], [221.91119, 116297.0], [222.90492, 315058.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-DCLYFUHFSA-N", "smiles": "Cl[C@H]1[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"72.98395": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03857": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "82.94497": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98395": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.99962": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "98.99961": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "108.96065": "Theoretical m/z 108.960634, Mass diff 0 (0.15 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "110.99956": "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl", "120.96059": "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2", "132.9606": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.92163": "Theoretical m/z 142.921655, Mass diff 0 (0.18 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True", "144.96043": "Theoretical m/z 144.96118, Mass diff 0 (0 ppm), Formula C6H3Cl2", "146.97615": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "180.93716": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.9139": "Theoretical m/z 216.913995, Mass diff 0 (0.44 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "66", "compound_name": "epsilon-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1865.9, "precursor_mz": 281.05087, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[72.98395, 291741.0], [74.01508, 267745.0], [75.02293, 645762.0], [77.03857, 407601.0], [81.06989, 152702.0], [82.94497, 673940.0], [84.98395, 1035156.0], [86.98101, 283576.0], [86.99962, 618649.0], [88.99663, 125194.0], [91.05424, 106450.0], [93.06989, 158446.0], [95.08552, 100721.0], [95.9528, 233464.0], [97.94984, 143632.0], [98.99961, 194295.0], [105.06988, 296837.0], [108.96065, 1429628.0], [110.95767, 1247905.0], [110.99956, 295071.0], [112.00739, 221602.0], [112.95469, 275146.0], [112.99657, 128338.0], [120.96059, 716472.0], [121.96841, 174392.0], [122.95764, 459008.0], [123.96548, 95208.0], [126.99451, 163314.0], [128.00226, 160616.0], [129.0101, 267281.0], [132.9606, 235371.0], [134.95764, 169142.0], [139.00571, 368698.0], [141.00276, 121188.0], [142.92163, 271205.0], [144.91867, 401776.0], [144.96043, 140369.0], [145.96837, 1567280.0], [146.95738, 171615.0], [146.97615, 700540.0], [147.96539, 1041368.0], [148.97316, 376093.0], [149.96248, 177884.0], [155.92934, 407584.0], [157.92642, 407006.0], [159.92348, 130633.0], [162.97107, 132921.0], [172.96669, 1120919.0], [174.96374, 678249.0], [176.96088, 94831.0], [179.92947, 145486.0], [180.93716, 8989883.0], [181.94051, 719388.0], [182.93417, 8633910.0], [183.9375, 609149.0], [184.9312, 2783688.0], [185.93459, 191050.0], [186.92824, 299606.0], [215.9061, 371951.0], [216.9139, 1742588.0], [217.90309, 565640.0], [218.91093, 2216978.0], [219.90021, 362516.0], [220.90796, 1072220.0], [221.91115, 116501.0], [222.90498, 216193.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6HCl5", "inchikey": "CEOCDNVZRAIOQZ-UHFFFAOYSA-N", "smiles": "ClC1=CC(Cl)=C(Cl)C(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.00726": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "94.96823": "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl", "130.94487": "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2", "142.94487": "Theoretical m/z 142.94553, Mass diff 0 (0 ppm), Formula C6HCl2", "166.92145": "Theoretical m/z 166.922208, Mass diff 0 (0 ppm), Formula C5H2Cl3", "176.90579": "Theoretical m/z 176.906015, Mass diff 0 (1.27 ppm), SMILES *C=1C=C(*)C(Cl)=C(Cl)C1Cl, Annotation [C6H3Cl3-3H]+, Rule of HR True", "212.88248": "Theoretical m/z 212.882694, Mass diff 0 (1 ppm), SMILES *C=1C=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6H2Cl4-H]+, Rule of HR True", "247.85138": "Theoretical m/z 247.851548, Mass diff 0 (0.68 ppm), SMILES ClC=1C=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6HCl5]+, Rule of HR False"}, "num_peaks": "52", "compound_name": "Pentachlorobenzene", "retention_time": null, "retention_index": 1554.6, "precursor_mz": 247.85138, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.00726, 304979.0], [73.04676, 364776.0], [83.9761, 512048.0], [88.9566, 338761.0], [89.95515, 291683.0], [94.96823, 264956.0], [95.97608, 393485.0], [105.9371, 341048.0], [106.93564, 482397.0], [107.97605, 3027434.0], [108.97946, 331676.0], [109.97312, 1002613.0], [117.93704, 980587.0], [119.9341, 638600.0], [123.92545, 374543.0], [124.92394, 502738.0], [125.92247, 345898.0], [130.94487, 272813.0], [141.93704, 1531404.0], [142.94487, 2193958.0], [143.93408, 1129393.0], [144.94188, 1369258.0], [158.93973, 314515.0], [166.92145, 483781.0], [168.91855, 400213.0], [176.90579, 1314124.0], [177.91357, 1846280.0], [178.9028, 1333999.0], [179.9106, 1770860.0], [180.89984, 516547.0], [181.90764, 582234.0], [195.92409, 324503.0], [197.92116, 242608.0], [212.88248, 2178814.0], [213.87181, 480949.0], [214.87953, 2892730.0], [215.88255, 382112.0], [216.87657, 1383853.0], [218.87372, 314371.0], [240.88866, 2019893.0], [242.88576, 2530689.0], [244.88281, 1256784.0], [246.8799, 262926.0], [247.85138, 14920448.0], [248.85472, 985790.0], [249.84834, 23894644.0], [250.8517, 1550090.0], [251.84531, 15203124.0], [252.84865, 896086.0], [253.84238, 4936534.0], [254.84575, 305542.0], [255.83942, 769271.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6Cl6", "inchikey": "CKAPSXZOOQJIBF-UHFFFAOYSA-N", "smiles": "ClC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"70.96829": "Theoretical m/z 70.968853, Mass diff 0 (0 ppm), Formula C3Cl", "94.96831": "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl", "140.90594": "Theoretical m/z 140.906558, Mass diff 0 (0 ppm), Formula C3Cl3", "164.90585": "Theoretical m/z 164.906558, Mass diff 0 (0 ppm), Formula C5Cl3", "176.90585": "Theoretical m/z 176.906558, Mass diff 0 (0 ppm), Formula C6Cl3", "246.84361": "Theoretical m/z 246.843723, Mass diff 0 (0.46 ppm), SMILES *C=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6HCl5-H]+, Rule of HR True", "281.81253": "Theoretical m/z 281.812562, Mass diff 0 (0.11 ppm), SMILES ClC=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6Cl6]+, Rule of HR False"}, "num_peaks": "50", "compound_name": "Hexachlorobenzene", "retention_time": null, "retention_index": 1744.5, "precursor_mz": 281.81253, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[70.96829, 270855.0], [71.08552, 382184.0], [75.02605, 1021127.0], [87.04404, 610367.0], [88.45273, 156594.0], [89.03851, 155843.0], [94.96831, 460754.0], [96.98398, 331128.0], [105.93717, 655143.0], [106.93568, 804273.0], [107.93418, 431393.0], [117.9371, 752050.0], [119.93417, 461349.0], [129.9371, 239527.0], [131.93419, 184843.0], [140.90594, 464817.0], [141.9371, 3602775.0], [142.90298, 778037.0], [143.93411, 2203985.0], [144.93742, 252052.0], [145.93115, 332172.0], [164.90585, 200069.0], [166.90286, 191535.0], [176.90585, 1560908.0], [178.90289, 1562723.0], [180.89992, 497093.0], [197.13231, 210614.0], [211.87474, 2434128.0], [213.87176, 3006915.0], [214.87502, 194827.0], [215.86882, 1516281.0], [217.86581, 327010.0], [246.84361, 2669540.0], [248.84064, 4360202.0], [249.84308, 271439.0], [250.83769, 2734454.0], [252.8347, 890719.0], [274.84982, 224693.0], [276.84674, 342538.0], [278.84402, 236546.0], [281.81253, 7820156.0], [282.81589, 506675.0], [283.80948, 15203980.0], [284.81287, 989666.0], [285.80646, 12114351.0], [286.80984, 798560.0], [287.8035, 5219412.0], [288.80692, 310973.0], [289.80057, 1266524.0], [291.79761, 166467.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H8Cl4", "inchikey": "ZDYJWDIWLRZXDB-UHFFFAOYSA-N", "smiles": "ClC(Cl)=C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01511": "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02295": "Theoretical m/z 75.022928, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.02296": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03078": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02296": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "122.99959": "Theoretical m/z 122.999605, Mass diff 0 (0.12 ppm), SMILES *C(*)(*)C=1C=CC=CC1Cl, Annotation [C7H7Cl-3H]+, Rule of HR True", "125.03858": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "137.03854": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "149.03854": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "163.05415": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "175.05405": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.0619": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.03076": "Theoretical m/z 199.030908, Mass diff 0 (0.74 ppm), SMILES *C1=CC=C(C=C1)C(*)(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True", "211.0309": "Theoretical m/z 211.031453, Mass diff 0 (0 ppm), Formula C14H8Cl", "244.99204": "Theoretical m/z 244.991937, Mass diff 0 (0.42 ppm), SMILES *C(*)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H10Cl2-3H]+, Rule of HR True", "280.96878": "Theoretical m/z 280.968616, Mass diff 0 (0.58 ppm), SMILES *C(Cl)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H9Cl3-H]+, Rule of HR True", "315.93729": "Theoretical m/z 315.93747, Mass diff 0 (0.57 ppm), SMILES ClC(Cl)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H8Cl4]+, Rule of HR False"}, "num_peaks": "53", "compound_name": "2,4'-Dichlorodiphenyldichloroethylene", "retention_time": null, "retention_index": 2107.7, "precursor_mz": 315.93729, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01511, 394944.0], [75.02295, 444058.0], [86.01511, 178602.0], [87.02296, 949146.0], [88.03078, 337780.0], [98.01513, 347713.0], [99.02296, 498410.0], [105.01131, 1108692.0], [105.51301, 175727.0], [106.00983, 330483.0], [109.99178, 325102.0], [110.99029, 245844.0], [121.99178, 507204.0], [122.99959, 636034.0], [123.99815, 218896.0], [125.03858, 171452.0], [137.03854, 208042.0], [139.98009, 224579.0], [140.97861, 232773.0], [149.03854, 338464.0], [150.04634, 514923.0], [163.05415, 312895.0], [169.96837, 260238.0], [171.96541, 191752.0], [174.04633, 1201023.0], [175.05405, 981373.0], [176.0619, 4273755.0], [177.06526, 617277.0], [193.06473, 292976.0], [199.03076, 178828.0], [210.02303, 1979445.0], [211.0309, 597332.0], [212.02004, 633392.0], [213.02798, 194279.0], [244.99204, 292362.0], [245.99974, 16682564.0], [247.00301, 2590782.0], [247.99667, 10858925.0], [248.99998, 1604505.0], [249.99373, 1826956.0], [250.99702, 254898.0], [279.96072, 392015.0], [280.96878, 833549.0], [281.95779, 408405.0], [282.96579, 791907.0], [284.96292, 237202.0], [315.93729, 2722342.0], [316.94058, 387267.0], [317.9343, 3443356.0], [318.93765, 500840.0], [319.9313, 1639326.0], [320.93466, 240583.0], [321.92834, 344672.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10Cl4", "inchikey": "JWBOIMRXGHLCPP-UHFFFAOYSA-N", "smiles": "ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01508": "Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02293": "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "87.02294": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03076": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02293": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "102.0464": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "137.01518": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "139.05411": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "151.05408": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "163.05412": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "165.06973": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "176.0619": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06973": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.07753": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "199.03073": "Theoretical m/z 199.030908, Mass diff 0 (0.89 ppm), SMILES *C1=CC=C(C=C1)C(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True", "201.02777": "Theoretical m/z 201.023781, Mass diff -0.005 (0 ppm), Formula C10H11Cl2", "235.00748": "Theoretical m/z 235.007587, Mass diff 0 (0.46 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True"}, "num_peaks": "45", "compound_name": "2,4'-Dichlorodiphenyldichloroethane", "retention_time": null, "retention_index": 2185.6, "precursor_mz": 301.05832, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.04679, 131354.0], [74.01508, 294517.0], [75.02293, 644146.0], [81.52684, 168585.0], [87.02294, 253354.0], [88.03076, 502348.0], [96.03378, 185607.0], [98.01511, 114628.0], [99.02293, 163054.0], [102.0464, 235660.0], [136.00738, 306702.0], [137.01518, 190389.0], [138.00444, 170033.0], [139.05411, 210713.0], [149.04478, 232713.0], [151.05408, 141817.0], [152.06187, 171356.0], [163.05412, 752376.0], [164.06189, 715588.0], [165.06973, 6513828.0], [166.0731, 892465.0], [174.04626, 200568.0], [176.0619, 1447570.0], [177.06973, 574752.0], [178.07753, 817903.0], [179.08101, 167836.0], [199.03073, 3164483.0], [200.0386, 2224420.0], [201.02777, 1337845.0], [202.03563, 809119.0], [203.039, 130910.0], [212.03862, 1373955.0], [213.04192, 258939.0], [214.03564, 441187.0], [225.04282, 242563.0], [227.03664, 199273.0], [235.00748, 11147123.0], [236.01079, 1229978.0], [237.00444, 7034778.0], [238.00777, 782476.0], [239.00148, 1067891.0], [239.09473, 170807.0], [245.99968, 129434.0], [247.99655, 148575.0], [299.06155, 178785.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H9Cl5", "inchikey": "CVUGPAFCQJIYDT-UHFFFAOYSA-N", "smiles": "ClC1=CC=C(C=C1)C(C1=CC=CC=C1Cl)C(Cl)(Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01512": "Theoretical m/z 74.015103, Mass diff 0 (0.24 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02296": "Theoretical m/z 75.022928, Mass diff 0 (0.43 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "87.02296": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03078": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02293": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "122.99962": "Theoretical m/z 122.999605, Mass diff 0 (0.13 ppm), SMILES *C(*)C=1C=CC=CC1Cl, Annotation [C7H7Cl-3H]+, Rule of HR True", "137.03857": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "139.0542": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "151.05409": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "163.05417": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "165.06979": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "170.97615": "Theoretical m/z 170.976831, Mass diff 0 (0 ppm), Formula C8H5Cl2", "175.05412": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.06195": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.03081": "Theoretical m/z 199.030908, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1)C(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True", "211.03131": "Theoretical m/z 211.031453, Mass diff 0 (0 ppm), Formula C14H8Cl", "232.992": "Theoretical m/z 232.992481, Mass diff 0 (0 ppm), Formula C13H7Cl2", "235.00755": "Theoretical m/z 235.007587, Mass diff 0 (0.16 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True", "280.96875": "Theoretical m/z 280.968622, Mass diff 0 (0.46 ppm), SMILES *C(*)(Cl)C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H11Cl3-3H]+, Rule of HR True"}, "num_peaks": "66", "compound_name": "2,4'-Dichlorodiphenyltrichloroethane", "retention_time": null, "retention_index": 2336.2, "precursor_mz": 321.92813, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01512, 136353.0], [75.02296, 246773.0], [81.52686, 99307.0], [87.02296, 170598.0], [88.03078, 237326.0], [95.08556, 54098.0], [96.03386, 84142.0], [98.01511, 73628.0], [99.02293, 133347.0], [105.01132, 139916.0], [106.00983, 68583.0], [122.99962, 112294.0], [136.00743, 264563.0], [137.03857, 91407.0], [138.00446, 122629.0], [139.0542, 70798.0], [149.0448, 101467.0], [150.04646, 108714.0], [151.05409, 63349.0], [162.04633, 55993.0], [163.05417, 408080.0], [164.06194, 426916.0], [165.06979, 2990469.0], [166.07317, 423620.0], [169.96838, 74595.0], [170.97615, 83307.0], [171.96542, 60952.0], [172.97319, 85674.0], [174.04628, 144912.0], [175.05412, 119578.0], [176.06195, 806894.0], [177.06525, 219859.0], [178.07756, 124331.0], [193.0648, 55929.0], [199.03081, 961054.0], [200.03867, 842271.0], [201.02788, 433569.0], [202.03577, 280363.0], [203.0389, 58632.0], [210.02304, 143105.0], [211.03131, 74063.0], [211.06042, 88326.0], [212.0387, 982343.0], [213.04192, 164529.0], [214.03571, 299552.0], [232.992, 56981.0], [235.00755, 5386767.0], [236.01086, 745878.0], [237.00452, 3435183.0], [238.00786, 476798.0], [239.00159, 583055.0], [240.00508, 74517.0], [245.9997, 865812.0], [247.00273, 174524.0], [247.99672, 583312.0], [248.99971, 114885.0], [249.99384, 103538.0], [280.96875, 119520.0], [281.97662, 202429.0], [282.96576, 137895.0], [283.97366, 175790.0], [284.9628, 60788.0], [285.97092, 53943.0], [315.93722, 135226.0], [317.93433, 160217.0], [319.9313, 74795.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl4O2", "inchikey": "QIKHBBZEUNSCAF-UHFFFAOYSA-N", "smiles": "ClC1=CC2=C(OC3=C(Cl)C(Cl)=CC=C3O2)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03859": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "84.98395": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "96.98401": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.0227": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "112.97882": "Theoretical m/z 112.979417, Mass diff 0 (0 ppm), Formula C5H2ClO", "220.95566": "Theoretical m/z 220.956095, Mass diff 0 (0 ppm), Formula C11H3Cl2O", "228.93707": "Theoretical m/z 228.937858, Mass diff 0 (0 ppm), Formula C10H4Cl3", "256.93222": "Theoretical m/z 256.932773, Mass diff 0 (0 ppm), Formula C11H4Cl3O", "260.9263": "Theoretical m/z 260.927687, Mass diff 0.001 (0 ppm), Formula C10H4Cl3O2", "284.92712": "Theoretical m/z 284.927143, Mass diff 0 (0.08 ppm), SMILES *C=1C(Cl)=CC=C2OC=3C=C(Cl)C=C(Cl)C3OC12, Annotation [C12H5Cl3O2-H]+, Rule of HR True", "319.89587": "Theoretical m/z 319.895997, Mass diff 0 (0.4 ppm), SMILES ClC=1C=C(Cl)C=2OC3=C(Cl)C(Cl)=CC=C3OC2C1, Annotation [C12H4Cl4O2]+, Rule of HR False"}, "num_peaks": "66", "compound_name": "1,2,7,9-Tetrachlorodibenzo-p-dioxin", "retention_time": null, "retention_index": 2339.3, "precursor_mz": 319.89587, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[70.07767, 2036.0], [77.03859, 6958.0], [82.07768, 3058.0], [83.97614, 6197.0], [84.98395, 11067.0], [92.06209, 4710.0], [96.98401, 13512.0], [97.98249, 7298.0], [99.0227, 4665.0], [104.06208, 6710.0], [105.06992, 5648.0], [106.07769, 2621.0], [109.10122, 2898.0], [112.97882, 2565.0], [114.97585, 3986.0], [115.05426, 5949.0], [121.0647, 23604.0], [124.03071, 3694.0], [131.08556, 4713.0], [146.07253, 2568.0], [150.04442, 6189.0], [157.10101, 2073.0], [157.99173, 5469.0], [159.94757, 9133.0], [160.94627, 7867.0], [166.07744, 4011.0], [167.05536, 4300.0], [169.03456, 3674.0], [173.13238, 2633.0], [184.08829, 6706.0], [192.98012, 2529.0], [193.96837, 54233.0], [194.9959, 2409.0], [195.96542, 39275.0], [196.97511, 4054.0], [197.13187, 2283.0], [207.03224, 3611.0], [207.10199, 3165.0], [208.03175, 2517.0], [220.95566, 2357.0], [225.04289, 13755.0], [227.92934, 4071.0], [228.93707, 5130.0], [230.93425, 12714.0], [230.9808, 2425.0], [239.17924, 2598.0], [256.93222, 52443.0], [257.93555, 8501.0], [258.92932, 44747.0], [260.9263, 32075.0], [262.92346, 2084.0], [268.97861, 2141.0], [282.05096, 2501.0], [283.03036, 2806.0], [284.92712, 22368.0], [286.92426, 21218.0], [288.92075, 6964.0], [319.89587, 68609.0], [320.89963, 19553.0], [321.89291, 201528.0], [322.89581, 15220.0], [323.88989, 78287.0], [324.89316, 4390.0], [325.88702, 5397.0], [356.07016, 17772.0], [400.98398, 2025.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H7Cl3", "inchikey": "BZTYNSQSZHARAZ-UHFFFAOYSA-N", "smiles": "C1=CC(=CC=C1C2=C(C=C(C=C2)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01511": "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02294": "Theoretical m/z 75.022928, Mass diff 0 (0.17 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "85.00729": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01508": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.02295": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "99.02292": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "123.02289": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "125.03858": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "149.03853": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "151.05411": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "185.01515": "Theoretical m/z 185.015252, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(C(*)=C1)C=2C=CC(Cl)=CC2, Annotation [C12H9Cl-3H]+, Rule of HR True", "220.99208": "Theoretical m/z 220.991932, Mass diff 0 (0.67 ppm), SMILES *C1=CC=C(C(Cl)=C1)C=2C=CC(Cl)=CC2, Annotation [C12H8Cl2-H]+, Rule of HR True", "255.96072": "Theoretical m/z 255.960786, Mass diff 0 (0.26 ppm), SMILES ClC=1C=CC(=CC1)C2=CC=C(Cl)C=C2Cl, Annotation [C12H7Cl3]+, Rule of HR False"}, "num_peaks": "40", "compound_name": "2,4,4'-Trichlorobiphenyl", "retention_time": null, "retention_index": 1905.2, "precursor_mz": 255.96072, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01511, 362321.0], [75.02294, 807502.0], [85.00729, 127419.0], [86.01508, 162282.0], [87.02295, 136960.0], [92.00346, 162225.0], [93.01131, 624346.0], [94.00983, 177287.0], [98.01511, 348515.0], [99.02292, 371828.0], [109.99179, 509319.0], [110.99031, 437917.0], [122.01505, 173550.0], [123.02289, 264199.0], [124.03074, 121914.0], [125.03858, 164032.0], [149.03853, 339675.0], [150.04633, 2123600.0], [151.05411, 1159387.0], [152.05743, 136887.0], [160.00731, 174886.0], [169.0647, 381472.0], [179.06027, 251090.0], [184.00728, 147058.0], [185.01515, 189170.0], [186.02295, 7140482.0], [187.02626, 968763.0], [188.01996, 2351637.0], [189.0233, 237938.0], [219.98402, 467887.0], [220.99208, 328157.0], [221.98102, 380332.0], [222.98904, 230166.0], [255.96072, 10793160.0], [256.96405, 1401491.0], [257.9577, 10422625.0], [258.96109, 1264260.0], [259.95474, 3346546.0], [260.95807, 411088.0], [261.95181, 365239.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "LAHWLEDBADHJGA-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.00732": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01511": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02298": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "85.00733": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "96.98405": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02298": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98404": "Theoretical m/z 108.983957, Mass diff 0 (0.76 ppm), SMILES *C1=CC=C(Cl)C(*)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "119.99942": "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10", "121.00726": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "123.02295": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "137.03868": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "147.02287": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.03859": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "182.99957": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "218.97646": "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2", "288.91412": "Theoretical m/z 288.91399, Mass diff 0 (0.45 ppm), SMILES *C1=CC(Cl)=C(C=C1Cl)C2=CC(Cl)=CC=C2Cl, Annotation [C12H6Cl4-H]+, Rule of HR True", "323.88284": "Theoretical m/z 323.882844, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(Cl)C(=C1)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "81", "compound_name": "2,2',4,5,5'-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2135.0, "precursor_mz": 323.88284, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.00732, 49115.0], [73.04685, 53340.0], [73.51125, 59996.0], [74.01511, 165272.0], [75.02298, 48845.0], [85.00733, 94807.0], [86.01511, 78988.0], [91.49956, 51376.0], [92.0035, 259166.0], [92.5052, 52327.0], [93.00208, 85932.0], [96.98405, 71619.0], [98.01518, 260689.0], [99.02298, 131533.0], [107.9762, 83899.0], [108.98404, 404978.0], [109.98254, 309832.0], [110.98106, 104312.0], [119.99942, 47711.0], [121.00726, 59211.0], [122.01511, 204103.0], [123.02295, 133375.0], [126.97234, 511145.0], [127.97086, 576667.0], [128.4725, 63082.0], [128.96938, 164455.0], [131.9762, 63983.0], [137.03868, 49392.0], [143.95284, 77054.0], [144.45683, 45391.0], [144.95134, 157259.0], [145.45546, 54036.0], [146.01509, 188732.0], [147.02287, 185153.0], [148.03073, 179377.0], [149.03859, 224942.0], [157.99167, 61544.0], [161.94116, 68060.0], [162.93964, 75797.0], [163.9382, 67183.0], [181.99173, 80837.0], [182.99957, 204808.0], [184.00738, 1189237.0], [184.9966, 49662.0], [185.01071, 197139.0], [186.0044, 413810.0], [187.00778, 48114.0], [193.96841, 54801.0], [205.92654, 60721.0], [217.96851, 416228.0], [218.97646, 315808.0], [219.96552, 305748.0], [220.97353, 187740.0], [221.96256, 73169.0], [236.98686, 72373.0], [238.98399, 48982.0], [246.9825, 79209.0], [253.94518, 3888313.0], [254.94844, 421478.0], [255.94218, 3700773.0], [256.9455, 395366.0], [257.93924, 1194810.0], [258.9426, 90453.0], [259.93628, 133179.0], [287.90637, 54496.0], [288.91412, 1152832.0], [289.91681, 180443.0], [290.91113, 1581260.0], [291.91388, 164712.0], [292.9082, 700410.0], [293.91098, 62132.0], [294.90521, 164324.0], [323.88284, 2519352.0], [324.8862, 253157.0], [325.87982, 4484672.0], [326.88315, 453855.0], [327.8768, 2812167.0], [328.88016, 331733.0], [329.87387, 899687.0], [330.87717, 113344.0], [331.87085, 152004.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "SXZSFWHOSHAKMN-UHFFFAOYSA-N", "smiles": "C1=CC(=CC=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01506": "Theoretical m/z 74.015103, Mass diff 0 (0.58 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "85.00724": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01505": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "99.02291": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98394": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "123.0228": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98389": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.0228": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.03848": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "182.99936": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "218.97614": "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2", "323.88257": "Theoretical m/z 323.882844, Mass diff 0 (0.85 ppm), SMILES ClC=1C=CC(=CC1)C2=CC(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "58", "compound_name": "2,3',4,4',5-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2262.5, "precursor_mz": 323.88257, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01506, 121761.0], [85.00724, 50108.0], [86.01505, 74621.0], [92.00343, 189857.0], [93.00198, 69927.0], [98.01509, 182582.0], [99.02291, 88572.0], [107.97611, 56733.0], [108.98394, 260170.0], [109.98245, 208258.0], [122.015, 124258.0], [123.0228, 88868.0], [126.97224, 372193.0], [127.47389, 58260.0], [127.97074, 327513.0], [128.96925, 78844.0], [132.98389, 52453.0], [143.95276, 68973.0], [144.9512, 101142.0], [146.01497, 87971.0], [147.0228, 119807.0], [148.03061, 117157.0], [149.03848, 150431.0], [162.93951, 64638.0], [181.99155, 57645.0], [182.99936, 127651.0], [184.00722, 833968.0], [185.01054, 166521.0], [186.00423, 268578.0], [203.92932, 79849.0], [205.92633, 77316.0], [217.96829, 343836.0], [218.97614, 174083.0], [219.96532, 244678.0], [220.97337, 115430.0], [221.96231, 54197.0], [236.98679, 89669.0], [246.98233, 69443.0], [253.94498, 2202976.0], [254.94827, 311280.0], [255.94197, 1979242.0], [256.94528, 280347.0], [257.93903, 611890.0], [258.94235, 83724.0], [259.93622, 52433.0], [287.90594, 47028.0], [289.90302, 131453.0], [290.91144, 53359.0], [291.91907, 91471.0], [323.88257, 2916298.0], [324.88596, 383362.0], [325.87955, 4664260.0], [326.88287, 585781.0], [327.87649, 2744785.0], [328.87982, 371195.0], [329.87357, 928666.0], [330.8768, 124664.0], [331.87054, 133304.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "RPUMZMSNLZHIGZ-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C(=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00729": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01507": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "108.98397": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "120.98383": "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl", "121.00719": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "123.02286": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98392": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "137.03859": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "144.98379": "Theoretical m/z 144.984503, Mass diff 0 (0 ppm), Formula C9H2Cl", "147.02281": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98378": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "170.99942": "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl", "180.96053": "Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2", "182.9994": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "204.91838": "Theoretical m/z 204.914536, Mass diff -0.004 (0 ppm), Formula C5H5Cl4", "216.96054": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "322.87479": "Theoretical m/z 322.875019, Mass diff 0 (0.71 ppm), SMILES *C=1C=C(Cl)C(=CC1Cl)C=2C=CC(Cl)=C(Cl)C2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84372": "Theoretical m/z 357.843873, Mass diff 0 (0.43 ppm), SMILES ClC=1C=CC(=C(Cl)C1Cl)C2=CC(Cl)=C(Cl)C=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "94", "compound_name": "2,2',3,4,4',5'-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2356.3, "precursor_mz": 357.84372, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.04677, 37322.0], [74.01508, 72012.0], [83.97615, 65446.0], [85.00729, 78595.0], [86.01507, 66445.0], [90.49171, 37211.0], [91.05424, 37488.0], [91.49025, 34765.0], [98.01511, 172025.0], [107.97614, 49246.0], [108.48, 59586.0], [108.98397, 318358.0], [109.47859, 71962.0], [109.98247, 259236.0], [119.97612, 55278.0], [120.98383, 37309.0], [121.00719, 64004.0], [122.01503, 147119.0], [123.02286, 50120.0], [125.96446, 166625.0], [126.96297, 137117.0], [127.96152, 53454.0], [131.97612, 90947.0], [132.98392, 99028.0], [137.03859, 34213.0], [143.95274, 477648.0], [144.45442, 39984.0], [144.95125, 623040.0], [144.98379, 36440.0], [145.45291, 63006.0], [145.94977, 266997.0], [146.015, 149023.0], [146.45143, 35546.0], [146.94829, 47659.0], [147.02281, 93557.0], [148.03059, 101898.0], [149.04475, 43584.0], [156.98378, 37056.0], [157.99165, 61243.0], [161.43738, 36083.0], [161.93176, 63881.0], [162.43587, 58508.0], [170.99942, 34702.0], [179.92001, 102524.0], [180.91856, 121919.0], [180.96053, 40100.0], [181.91713, 37788.0], [181.99161, 246728.0], [182.9994, 191896.0], [183.98871, 96091.0], [184.99641, 39095.0], [203.92938, 41978.0], [204.91838, 34124.0], [215.95274, 40255.0], [216.96054, 91272.0], [217.96837, 1054255.0], [218.97166, 204929.0], [219.96539, 671639.0], [220.96874, 80982.0], [221.96242, 111605.0], [225.0428, 37277.0], [227.92924, 48760.0], [229.92635, 43381.0], [237.89034, 38952.0], [239.8875, 62659.0], [251.92935, 229459.0], [252.93759, 212847.0], [253.92645, 220901.0], [254.93457, 204139.0], [256.93176, 63527.0], [287.9061, 2293216.0], [288.90939, 308496.0], [289.90311, 2906178.0], [290.90637, 378323.0], [291.90015, 1211029.0], [292.90338, 182757.0], [293.89722, 304835.0], [294.90036, 38263.0], [322.87479, 486244.0], [323.87903, 84400.0], [324.87183, 781733.0], [325.87616, 58304.0], [326.86887, 491506.0], [327.87302, 57032.0], [328.86588, 149591.0], [357.84372, 1755078.0], [358.84705, 227966.0], [359.84067, 3308778.0], [360.84402, 427879.0], [361.83768, 2589457.0], [362.8411, 338154.0], [363.83466, 1091533.0], [364.83798, 147240.0], [365.8316, 254076.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "MVWHGTYKUMDIHL-UHFFFAOYSA-N", "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.00729": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01509": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00727": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.0151": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "96.98402": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02289": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98398": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "120.98393": "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl", "121.00719": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "123.02285": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98392": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "137.03854": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "144.98401": "Theoretical m/z 144.984503, Mass diff 0 (0 ppm), Formula C9H2Cl", "147.02286": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98386": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "168.98369": "Theoretical m/z 168.984503, Mass diff 0 (0 ppm), Formula C11H2Cl", "170.99942": "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl", "178.92154": "Theoretical m/z 178.921665, Mass diff 0 (0.7 ppm), SMILES *C=1C=C(Cl)C(Cl)=CC1Cl, Annotation [C6H3Cl3-H]+, Rule of HR True", "180.96054": "Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2", "182.99937": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "216.96065": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "322.87488": "Theoretical m/z 322.875019, Mass diff 0 (0.43 ppm), SMILES *C=1C=C(C(Cl)=CC1Cl)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84375": "Theoretical m/z 357.843873, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(=CC1Cl)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "118", "compound_name": "2,2',4,4',5,5'-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2293.5, "precursor_mz": 367.8283, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.00729, 49024.0], [73.04681, 57476.0], [73.5112, 29476.0], [74.01509, 67967.0], [83.97617, 56218.0], [85.00727, 64327.0], [86.0151, 55344.0], [90.49173, 44002.0], [90.99567, 32472.0], [91.05427, 27277.0], [91.49959, 30919.0], [96.98402, 30930.0], [98.01512, 133004.0], [99.02289, 39595.0], [107.97611, 84343.0], [108.48003, 50116.0], [108.98398, 298489.0], [109.48566, 54479.0], [109.9825, 215494.0], [110.98105, 61171.0], [119.97614, 49388.0], [120.98393, 29741.0], [121.00719, 51469.0], [122.01508, 119989.0], [123.02285, 49211.0], [125.96448, 145901.0], [126.96298, 139985.0], [127.96149, 45906.0], [131.97614, 77638.0], [132.98392, 81237.0], [133.97311, 43869.0], [134.98088, 36438.0], [137.03854, 32557.0], [143.95279, 426571.0], [144.45441, 46231.0], [144.95128, 518072.0], [144.98401, 28770.0], [145.45294, 59909.0], [145.9498, 375499.0], [146.01502, 146001.0], [146.4514, 27963.0], [146.94827, 51493.0], [147.02286, 155576.0], [148.03067, 82838.0], [149.04477, 38976.0], [155.97597, 38072.0], [156.98386, 37017.0], [157.99165, 46142.0], [160.93318, 31362.0], [161.43715, 39863.0], [161.9317, 55568.0], [162.43587, 60388.0], [162.93028, 40911.0], [163.43442, 39603.0], [168.98369, 38898.0], [170.99942, 33348.0], [178.92154, 37180.0], [179.9201, 61517.0], [180.91866, 105500.0], [180.96054, 47535.0], [181.91719, 31389.0], [181.99167, 171559.0], [182.99937, 165339.0], [183.98871, 80929.0], [184.99661, 45156.0], [191.95267, 32998.0], [193.94952, 25740.0], [201.01007, 28268.0], [203.92946, 46036.0], [204.91864, 27706.0], [205.92651, 44218.0], [215.9528, 32365.0], [216.96065, 79414.0], [217.96841, 914005.0], [218.97163, 174850.0], [219.96542, 573949.0], [220.96875, 82699.0], [221.96249, 94643.0], [225.04279, 34534.0], [227.9294, 34191.0], [229.92654, 34162.0], [234.97116, 27562.0], [237.8904, 26616.0], [239.88756, 32340.0], [251.92949, 188559.0], [252.93764, 185949.0], [253.9265, 225013.0], [254.93463, 178664.0], [255.92358, 91846.0], [256.93185, 63653.0], [270.94806, 36967.0], [272.94516, 26749.0], [280.94339, 29758.0], [287.90616, 1931071.0], [288.90942, 262630.0], [289.90314, 2492554.0], [290.90637, 318058.0], [291.90021, 1180105.0], [292.90341, 148383.0], [293.89728, 267800.0], [294.90008, 29057.0], [322.87488, 566478.0], [323.87881, 99462.0], [324.87186, 932705.0], [325.87595, 121902.0], [326.8689, 579577.0], [327.87176, 72427.0], [328.86597, 185670.0], [330.86307, 28803.0], [357.84375, 1294426.0], [358.84711, 162895.0], [359.84073, 2498988.0], [360.84415, 310415.0], [361.83774, 1928409.0], [362.8411, 245951.0], [363.83472, 820674.0], [364.83807, 103641.0], [365.8316, 195654.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H3Cl7", "inchikey": "WBHQEUPUMONIKF-UHFFFAOYSA-N", "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.00728": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01507": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00726": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01507": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "97.00721": "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H", "106.94494": "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2", "108.98386": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "109.00729": "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H", "119.99937": "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10", "121.00717": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "130.94495": "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2", "132.98379": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "142.94493": "Theoretical m/z 142.944986, Mass diff 0 (0.39 ppm), SMILES *C=1C=C(*)C(Cl)=CC1Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True", "147.02278": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98387": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "166.94495": "Theoretical m/z 166.94553, Mass diff 0 (0 ppm), Formula C8HCl2", "180.98386": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "204.96051": "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2", "214.92139": "Theoretical m/z 214.922208, Mass diff 0 (0 ppm), Formula C9H2Cl3", "216.96066": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "286.89841": "Theoretical m/z 286.898886, Mass diff 0 (0 ppm), Formula C12H3Cl4", "356.83578": "Theoretical m/z 356.836048, Mass diff 0 (0.75 ppm), SMILES *C=1C=C(C(Cl)=CC1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True", "391.80481": "Theoretical m/z 391.804902, Mass diff 0 (0.23 ppm), SMILES ClC=1C=C(Cl)C(=CC1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H3Cl7]+, Rule of HR False"}, "num_peaks": "122", "compound_name": "2,2',3,4,4',5,5'-Heptachlorobiphenyl", "retention_time": null, "retention_index": 2504.8, "precursor_mz": 391.80481, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.00728, 35826.0], [73.0468, 39971.0], [74.01507, 30362.0], [83.97613, 42210.0], [85.00726, 39218.0], [86.01507, 36870.0], [89.98776, 40502.0], [90.49173, 45364.0], [90.99559, 27944.0], [91.05424, 30969.0], [95.9761, 22043.0], [97.00721, 20897.0], [98.01511, 61238.0], [106.94494, 23188.0], [107.47217, 27740.0], [107.97608, 102915.0], [108.47995, 57727.0], [108.98386, 33828.0], [109.00729, 67820.0], [110.0151, 58007.0], [117.9371, 21693.0], [119.9761, 44531.0], [119.99937, 54729.0], [121.00717, 34394.0], [122.01507, 72476.0], [125.46052, 34042.0], [125.96443, 203426.0], [126.45897, 55841.0], [126.96295, 200972.0], [127.46461, 34183.0], [127.96147, 56168.0], [130.94495, 26910.0], [131.9761, 86933.0], [132.98379, 60059.0], [133.97319, 34141.0], [141.9371, 26207.0], [142.94493, 112323.0], [143.94345, 129582.0], [143.976, 29648.0], [144.94194, 57527.0], [146.01498, 170141.0], [147.02278, 73125.0], [155.97597, 41708.0], [156.98387, 30091.0], [157.97296, 26358.0], [160.93321, 275102.0], [161.43491, 39307.0], [161.93175, 455646.0], [162.43341, 49854.0], [162.93027, 222075.0], [163.43188, 35040.0], [163.92874, 87935.0], [166.94495, 27256.0], [167.9761, 40242.0], [168.94196, 23075.0], [178.41779, 25465.0], [178.91216, 42363.0], [179.41618, 34941.0], [179.91072, 44525.0], [179.97597, 100996.0], [180.41473, 45014.0], [180.98386, 75325.0], [181.99155, 179822.0], [182.99496, 33027.0], [191.95273, 42602.0], [193.94974, 25912.0], [195.9019, 31066.0], [196.90054, 74280.0], [197.89903, 56754.0], [198.89754, 38073.0], [203.92952, 26883.0], [204.96051, 26554.0], [206.9763, 20614.0], [214.92139, 24094.0], [215.95273, 137657.0], [216.96066, 114687.0], [217.94974, 119056.0], [218.95775, 78085.0], [219.94693, 30079.0], [237.8904, 20626.0], [251.92937, 726661.0], [252.93256, 139554.0], [253.92639, 717337.0], [254.92966, 96889.0], [255.92346, 195870.0], [256.92676, 31453.0], [261.89026, 21240.0], [263.88751, 32346.0], [285.89047, 103154.0], [286.89841, 153754.0], [287.88745, 151855.0], [288.89545, 191413.0], [289.88464, 85894.0], [290.89255, 94385.0], [291.90131, 37011.0], [321.86694, 1209727.0], [322.87012, 160656.0], [323.86392, 1933824.0], [324.8671, 247500.0], [325.86096, 1138098.0], [326.8641, 153575.0], [327.85797, 360189.0], [328.86121, 50951.0], [329.85492, 25574.0], [356.83578, 309802.0], [357.84088, 47489.0], [358.83282, 517099.0], [359.83777, 90974.0], [360.82986, 440087.0], [361.83398, 69329.0], [362.82694, 180250.0], [363.83026, 22548.0], [364.82376, 28817.0], [391.80481, 803866.0], [392.80817, 104528.0], [393.80167, 1690056.0], [394.80502, 232676.0], [395.79871, 1517478.0], [396.80212, 216255.0], [397.79572, 817244.0], [398.79916, 119227.0], [399.79269, 220494.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H6Cl4", "inchikey": "HCWZEPKLWVAEOV-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C=C1Cl)C2=C(C=CC(=C2)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"72.98392": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01507": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "85.00728": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01507": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.0229": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "96.98392": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02289": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98396": "Theoretical m/z 108.983957, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(Cl)C(*)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "123.02286": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "135.02289": "Theoretical m/z 135.023475, Mass diff 0 (0 ppm), Formula C11H3", "144.96051": "Theoretical m/z 144.960636, Mass diff 0 (0.87 ppm), SMILES *C1=CC(Cl)=CC=C1Cl, Annotation [C6H4Cl2-H]+, Rule of HR True", "146.99942": "Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl", "147.02281": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.03848": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "158.99947": "Theoretical m/z 159.000153, Mass diff 0 (0 ppm), Formula C10H4Cl", "185.01506": "Theoretical m/z 185.015803, Mass diff 0 (0 ppm), Formula C12H6Cl", "254.95282": "Theoretical m/z 254.952961, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(Cl)C(=C1)C=2C=C(Cl)C=CC2Cl, Annotation [C12H7Cl3-H]+, Rule of HR True", "289.92169": "Theoretical m/z 289.921815, Mass diff 0 (0.43 ppm), SMILES ClC1=CC=C(Cl)C(=C1)C=2C=C(Cl)C=CC2Cl, Annotation [C12H6Cl4]+, Rule of HR False"}, "num_peaks": "70", "compound_name": "2,2',5,5'-Tetrachlorobiphenyl", "retention_time": null, "retention_index": 1967.4, "precursor_mz": 289.92169, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[72.98392, 71693.0], [73.0468, 80242.0], [74.01507, 336544.0], [75.02293, 367713.0], [85.00728, 138714.0], [86.01507, 161851.0], [87.0229, 93097.0], [92.00343, 567988.0], [92.50509, 85530.0], [93.00199, 198648.0], [96.98392, 115879.0], [98.01507, 404479.0], [99.02289, 308638.0], [106.51041, 78043.0], [108.98396, 201972.0], [109.99176, 853173.0], [110.49343, 97244.0], [110.99026, 579734.0], [111.98881, 85321.0], [122.01504, 252879.0], [123.02286, 360572.0], [124.0307, 133618.0], [126.97225, 267640.0], [127.47623, 73300.0], [127.97077, 254758.0], [128.4747, 72290.0], [128.96934, 80746.0], [135.02289, 83372.0], [144.96051, 112378.0], [145.95906, 116038.0], [146.01498, 100325.0], [146.99942, 129562.0], [147.02281, 222398.0], [148.03059, 135381.0], [149.03848, 557144.0], [150.04626, 1694279.0], [151.04958, 235049.0], [158.99947, 82437.0], [160.00728, 74173.0], [169.96825, 89886.0], [184.00725, 795416.0], [185.01506, 544444.0], [186.00429, 337156.0], [187.01213, 154308.0], [193.96826, 82187.0], [203.02562, 305147.0], [205.02272, 95630.0], [213.02127, 202593.0], [219.98395, 7135788.0], [220.98724, 927331.0], [221.98093, 4612360.0], [222.98428, 591045.0], [223.97798, 763507.0], [224.98137, 92759.0], [253.94502, 129445.0], [254.95282, 3046484.0], [255.95593, 477836.0], [256.94983, 2943332.0], [257.95288, 384284.0], [258.94696, 913976.0], [259.94989, 106619.0], [260.94409, 100056.0], [289.92169, 4850866.0], [290.92505, 625450.0], [291.91867, 6226534.0], [292.92203, 807667.0], [293.91571, 2993889.0], [294.91898, 378662.0], [295.91266, 648459.0], [296.91586, 79360.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H6Cl4", "inchikey": "CKUBKYSLNCKBOI-UHFFFAOYSA-N", "smiles": "C1=CC(=CC(=C1)Cl)C2=C(C=C(C=C2Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01507": "Theoretical m/z 74.015103, Mass diff 0 (0.44 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02292": "Theoretical m/z 75.022928, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-3H]+, Rule of HR True", "85.00725": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01504": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.02292": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "96.98399": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02291": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98396": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "111.02286": "Theoretical m/z 111.023475, Mass diff 0 (0 ppm), Formula C9H3", "123.02286": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "147.0228": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "182.99928": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "185.01514": "Theoretical m/z 185.015803, Mass diff 0 (0 ppm), Formula C12H6Cl", "218.97629": "Theoretical m/z 218.976281, Mass diff 0 (0.04 ppm), SMILES *C=1C=CC=C(C1)C2=C(*)C=C(Cl)C=C2Cl, Annotation [C12H8Cl2-3H]+, Rule of HR True", "254.95299": "Theoretical m/z 254.952961, Mass diff 0 (0.12 ppm), SMILES *C=1C=CC=C(C1)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H7Cl3-H]+, Rule of HR True", "289.92172": "Theoretical m/z 289.921815, Mass diff 0 (0.33 ppm), SMILES ClC=1C=CC=C(C1)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H6Cl4]+, Rule of HR False"}, "num_peaks": "61", "compound_name": "2,3',4,6-Tetrachlorobiphenyl", "retention_time": null, "retention_index": 1958.0, "precursor_mz": 289.92172, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01507, 168854.0], [75.02292, 192552.0], [85.00725, 77142.0], [86.01504, 81705.0], [87.02292, 61389.0], [92.00343, 345697.0], [93.00201, 111447.0], [96.98399, 67706.0], [98.01508, 239063.0], [99.02291, 155481.0], [108.98396, 127841.0], [109.99177, 414078.0], [110.99027, 278224.0], [111.02286, 62866.0], [121.02834, 84986.0], [122.01504, 148529.0], [123.02286, 210108.0], [124.03072, 54174.0], [126.97225, 181145.0], [127.47397, 57521.0], [127.97076, 165187.0], [128.9693, 58802.0], [146.015, 98418.0], [147.0228, 89928.0], [147.06548, 86753.0], [148.03066, 69753.0], [149.02322, 1010868.0], [150.04628, 971692.0], [151.04956, 137323.0], [160.0072, 56012.0], [177.09088, 57300.0], [182.99928, 55799.0], [184.00726, 527912.0], [185.01514, 327636.0], [186.00426, 222024.0], [187.01215, 91797.0], [193.9682, 60086.0], [203.02564, 159382.0], [205.02277, 57946.0], [205.08565, 57595.0], [213.02129, 110882.0], [218.97629, 61407.0], [219.98398, 3719134.0], [220.98724, 579427.0], [221.98097, 2286110.0], [222.98425, 322337.0], [223.97798, 390997.0], [253.94499, 148375.0], [254.95299, 329668.0], [255.94209, 187557.0], [256.94998, 349915.0], [257.9393, 94393.0], [258.94702, 103314.0], [289.92172, 4329966.0], [290.92511, 612410.0], [291.9187, 5407150.0], [292.92203, 783945.0], [293.91571, 2553950.0], [294.91888, 377218.0], [295.91263, 535235.0], [296.91598, 73875.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H6Cl4", "inchikey": "HDULUCZRGGWTMZ-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C(=C1)Cl)C2=CC(=CC(=C2)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01507": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "85.00727": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01507": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "99.02289": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98393": "Theoretical m/z 108.983957, Mass diff 0 (0.24 ppm), SMILES *C1=CC=CC(Cl)=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True", "123.02285": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "144.9839": "Theoretical m/z 144.984503, Mass diff 0 (0 ppm), Formula C9H2Cl", "146.99951": "Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl", "147.0228": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.03845": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "185.01498": "Theoretical m/z 185.015803, Mass diff 0 (0 ppm), Formula C12H6Cl", "254.9529": "Theoretical m/z 254.952961, Mass diff 0 (0.24 ppm), SMILES *C1=CC=CC(Cl)=C1C=2C=C(Cl)C=C(Cl)C2, Annotation [C12H7Cl3-H]+, Rule of HR True", "289.92172": "Theoretical m/z 289.921815, Mass diff 0 (0.33 ppm), SMILES ClC=1C=C(Cl)C=C(C1)C=2C(Cl)=CC=CC2Cl, Annotation [C12H6Cl4]+, Rule of HR False"}, "num_peaks": "51", "compound_name": "2,3',5',6-Tetrachlorobiphenyl", "retention_time": null, "retention_index": 1964.7, "precursor_mz": 289.92172, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01507, 4419034.0], [75.02293, 6029389.0], [85.00727, 2330167.0], [86.01507, 2539083.0], [92.00343, 10022139.0], [93.00198, 3206603.0], [98.01509, 7002333.0], [99.02289, 5541008.0], [108.98393, 1858136.0], [109.99176, 9472445.0], [110.99026, 7249389.0], [122.01502, 2568782.0], [123.02285, 6152980.0], [126.97224, 4695100.0], [127.47616, 1590950.0], [127.97076, 4936486.0], [128.47467, 1699812.0], [144.9839, 1557854.0], [146.01492, 1600908.0], [146.99951, 1744582.0], [147.0228, 3618044.0], [148.03066, 2657064.0], [149.03845, 9980351.0], [150.04626, 28800946.0], [151.04962, 2782250.0], [169.96837, 1575990.0], [184.00726, 15267581.0], [185.01498, 10438484.0], [186.0043, 6247950.0], [187.01201, 3361732.0], [203.02566, 2998792.0], [219.98396, 114490120.0], [220.98727, 15845796.0], [221.98094, 75084184.0], [222.98424, 10050279.0], [223.97798, 12443963.0], [224.98134, 1557077.0], [253.94496, 3163522.0], [254.9529, 17607464.0], [255.94205, 5443356.0], [256.94998, 17173664.0], [257.95276, 3018352.0], [258.94696, 5393340.0], [289.92172, 122066280.0], [290.92508, 15353658.0], [291.9187, 154295952.0], [292.92203, 20451212.0], [293.91568, 61936836.0], [294.91894, 9001801.0], [295.91263, 11631765.0], [296.91598, 1904012.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "SUOAMBOBSWRMNQ-UHFFFAOYSA-N", "smiles": "ClC1=CC(Cl)=C(C=C1)C1=C(Cl)C(Cl)=CC(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.00729": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.0151": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "85.00729": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "96.98399": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02293": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98399": "Theoretical m/z 108.983957, Mass diff 0 (0.31 ppm), SMILES *C1=CC=C(*)C(Cl)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "120.98395": "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl", "123.02289": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98396": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "137.03859": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "147.02284": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.0385": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "158.9995": "Theoretical m/z 159.000153, Mass diff 0 (0 ppm), Formula C10H4Cl", "182.99951": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "218.9764": "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2", "288.914": "Theoretical m/z 288.91399, Mass diff 0 (0.04 ppm), SMILES *C1=C(Cl)C=C(Cl)C=C1C=2C=CC(Cl)=CC2Cl, Annotation [C12H6Cl4-H]+, Rule of HR True", "323.88272": "Theoretical m/z 323.882844, Mass diff 0 (0.38 ppm), SMILES ClC=1C=CC(=C(Cl)C1)C2=CC(Cl)=CC(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "89", "compound_name": "2,2',3,4',5-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2134.2, "precursor_mz": 323.88272, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.00729, 1413012.0], [73.5112, 828937.0], [74.0151, 2308691.0], [75.02293, 862082.0], [83.97614, 948542.0], [85.00729, 1343116.0], [86.01511, 1285818.0], [91.49956, 828504.0], [92.00346, 4153861.0], [92.50514, 619015.0], [93.00204, 1172871.0], [96.98399, 1005127.0], [98.01511, 3613357.0], [99.02293, 1828363.0], [107.97612, 1159370.0], [108.98399, 5734263.0], [109.48568, 742034.0], [109.98249, 4221164.0], [110.981, 1390199.0], [119.97619, 789206.0], [120.98395, 882507.0], [122.01507, 3084588.0], [123.02289, 2629704.0], [124.03074, 616613.0], [126.97229, 8263970.0], [127.47397, 1095289.0], [127.9708, 8049811.0], [128.47246, 890525.0], [128.96932, 2529931.0], [131.97607, 880075.0], [132.98396, 1166189.0], [134.01502, 785739.0], [134.981, 694237.0], [137.03859, 789862.0], [143.95277, 1944843.0], [144.45679, 667913.0], [144.95129, 2619597.0], [145.45532, 834756.0], [145.94984, 1074221.0], [146.01508, 3121011.0], [147.02284, 2908670.0], [148.03067, 2710110.0], [149.0385, 3709466.0], [157.99167, 883768.0], [158.9995, 623553.0], [162.93959, 939836.0], [163.93811, 645968.0], [181.99165, 1207834.0], [182.99951, 3261786.0], [184.00729, 18871096.0], [185.01062, 3407926.0], [186.00435, 6227024.0], [187.00768, 727016.0], [193.96832, 875071.0], [205.92641, 584848.0], [217.96838, 6022010.0], [218.9764, 5208298.0], [219.96542, 4627166.0], [220.97346, 3082795.0], [221.96242, 1099147.0], [222.97046, 618837.0], [236.98692, 1136109.0], [238.98372, 682602.0], [246.98245, 1204291.0], [248.97952, 815047.0], [253.94508, 57280164.0], [254.94836, 7761293.0], [255.94206, 55440044.0], [256.9454, 7009622.0], [257.93912, 17478932.0], [258.94244, 2150148.0], [259.93622, 2007112.0], [287.90591, 785468.0], [288.914, 23386100.0], [289.9169, 3832980.0], [290.91101, 29685224.0], [291.91394, 4005193.0], [292.90805, 14183492.0], [293.9111, 1775306.0], [294.90497, 2984590.0], [323.88272, 35021692.0], [324.88605, 4293714.0], [325.87967, 55625832.0], [326.883, 7154100.0], [327.87665, 34696428.0], [328.87997, 4499654.0], [329.87372, 11441034.0], [330.87711, 1418243.0], [331.87076, 1811195.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "BQENMISTWGTJIJ-UHFFFAOYSA-N", "smiles": "ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01507": "Theoretical m/z 74.015103, Mass diff 0 (0.44 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02294": "Theoretical m/z 75.022928, Mass diff 0 (0.17 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-3H]+, Rule of HR True", "85.00728": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01508": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "99.0229": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98396": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "123.02287": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.9839": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.0228": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.0385": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "182.99945": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "218.97638": "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2", "323.88266": "Theoretical m/z 323.882844, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=C(C1)C2=CC(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "58", "compound_name": "2,3,3',4,5-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2258.7, "precursor_mz": 323.88266, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01507, 1480924.0], [75.02294, 969196.0], [85.00728, 921775.0], [86.01508, 788128.0], [92.00344, 3230023.0], [93.00199, 968051.0], [98.01511, 2377935.0], [99.0229, 1229602.0], [107.97609, 1234356.0], [108.98396, 4200307.0], [109.98248, 3404975.0], [122.01504, 2039627.0], [123.02287, 1803384.0], [126.97226, 5951016.0], [127.97076, 5522212.0], [128.47243, 704096.0], [128.96927, 1830038.0], [131.97609, 1113315.0], [132.9839, 900849.0], [143.95276, 2042551.0], [144.95128, 2883706.0], [145.94977, 1107744.0], [146.01503, 2175366.0], [147.0228, 1674502.0], [148.03064, 1605556.0], [149.0385, 3296970.0], [182.99945, 2475054.0], [184.00726, 15100134.0], [184.99654, 711499.0], [185.0106, 2250271.0], [186.00429, 4730404.0], [193.9682, 768854.0], [217.96837, 5214658.0], [218.97638, 3481540.0], [219.96535, 4231638.0], [220.9735, 2006493.0], [236.98671, 956661.0], [246.98244, 932084.0], [253.94501, 38403068.0], [254.9483, 5545256.0], [255.94203, 36823152.0], [256.94534, 3474397.0], [257.93909, 11322146.0], [258.94244, 1595360.0], [259.93619, 1010009.0], [287.9061, 1353893.0], [288.91422, 1334546.0], [289.90314, 1845523.0], [290.91119, 1870134.0], [323.88266, 43504888.0], [324.88602, 3190552.0], [325.87961, 69130656.0], [326.88296, 5999174.0], [327.87656, 43809764.0], [328.87994, 5217890.0], [329.87363, 13903349.0], [330.87698, 1536312.0], [331.87064, 2172725.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "MXVAYAXIPRGORY-UHFFFAOYSA-N", "smiles": "ClC1=CC(=CC(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.00732": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01511": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00729": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.0151": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "99.02295": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98399": "Theoretical m/z 108.983957, Mass diff 0 (0.31 ppm), SMILES *C=1C=C(*)C=C(Cl)C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "123.02293": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98396": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.02287": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.03856": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "182.99953": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "218.97649": "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2", "323.88278": "Theoretical m/z 323.882844, Mass diff 0 (0.2 ppm), SMILES ClC=1C=C(Cl)C=C(C1)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "59", "compound_name": "3,3',4,5,5'-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2316.2, "precursor_mz": 323.88278, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.00732, 876875.0], [74.01511, 2011304.0], [83.97617, 860068.0], [85.00729, 1040532.0], [86.0151, 1022134.0], [92.00346, 3116206.0], [93.00201, 1008347.0], [98.01513, 2732094.0], [99.02295, 1703694.0], [107.97613, 934995.0], [108.98399, 4744768.0], [109.9825, 3377600.0], [110.98101, 1075884.0], [122.0151, 1821010.0], [123.02293, 1686068.0], [126.9723, 6111749.0], [127.47396, 862206.0], [127.97081, 5795984.0], [128.96933, 1829834.0], [132.98396, 949485.0], [143.95281, 1700985.0], [144.95132, 2217990.0], [145.94981, 882647.0], [146.01504, 1415864.0], [147.02287, 1890160.0], [148.03068, 1831282.0], [149.03856, 2685573.0], [162.93965, 883833.0], [181.99164, 899784.0], [182.99953, 2628383.0], [184.00734, 13264301.0], [185.01067, 2448793.0], [186.00436, 4226800.0], [217.96843, 5755302.0], [218.97649, 3884486.0], [219.96545, 4241614.0], [220.97359, 2342590.0], [221.96252, 1004010.0], [236.98683, 1022114.0], [246.98244, 1003759.0], [253.9451, 34761116.0], [254.94846, 4932495.0], [255.94211, 33294622.0], [256.94546, 4374900.0], [257.93915, 10524256.0], [258.9426, 1364412.0], [259.93628, 1144513.0], [287.90622, 1272897.0], [289.9032, 1959947.0], [291.90027, 1307598.0], [323.88278, 47302104.0], [324.88611, 6032019.0], [325.87973, 75422216.0], [326.88306, 9608936.0], [327.87665, 47349400.0], [328.88004, 6017132.0], [329.87369, 15151001.0], [330.87704, 1884597.0], [331.87082, 2327663.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "PITHIPNORFGJPI-UHFFFAOYSA-N", "smiles": "ClC1=CC(Cl)=C(C(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.0073": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01509": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.0073": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "96.98392": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.0229": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98399": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "119.99947": "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10", "121.0073": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "123.02284": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98396": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.02284": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "168.96046": "Theoretical m/z 168.96118, Mass diff 0 (0 ppm), Formula C8H3Cl2", "180.98376": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "182.9994": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "216.96071": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "252.93759": "Theoretical m/z 252.937858, Mass diff 0 (0 ppm), Formula C12H4Cl3", "322.87485": "Theoretical m/z 322.875019, Mass diff 0 (0.52 ppm), SMILES *C1=CC(=CC(Cl)=C1Cl)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84381": "Theoretical m/z 357.843873, Mass diff 0 (0.18 ppm), SMILES ClC1=CC(Cl)=C(C(Cl)=C1)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "92", "compound_name": "2,3',4,4',5',6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2305.4, "precursor_mz": 357.84381, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.0073, 1335048.0], [73.51123, 663367.0], [74.01509, 1204484.0], [83.97615, 998969.0], [85.0073, 968546.0], [86.01511, 936857.0], [90.49174, 938040.0], [90.99562, 645830.0], [96.98392, 624273.0], [98.01512, 2406776.0], [99.0229, 635152.0], [107.97614, 1442993.0], [108.48004, 1052114.0], [108.98399, 4852882.0], [109.48563, 1050958.0], [109.9825, 3702698.0], [110.98102, 955794.0], [119.99947, 774392.0], [121.0073, 840742.0], [122.01508, 2094049.0], [123.02284, 876160.0], [125.96446, 2576642.0], [126.96302, 2626334.0], [127.96146, 787590.0], [131.97607, 1444228.0], [132.98396, 1355399.0], [133.97305, 811757.0], [134.98096, 660191.0], [143.95281, 6949772.0], [144.45444, 783555.0], [144.95129, 8602262.0], [145.45294, 1003153.0], [145.94981, 6544343.0], [146.015, 2706630.0], [146.94833, 1072226.0], [147.02284, 3247631.0], [148.03064, 1428140.0], [157.99167, 880584.0], [161.43727, 1004084.0], [161.93185, 812571.0], [162.43571, 1630895.0], [162.93036, 647704.0], [163.43433, 1031423.0], [168.96046, 708801.0], [179.9201, 936038.0], [180.91864, 1703436.0], [180.98376, 924600.0], [181.99162, 3164480.0], [182.9994, 3298858.0], [183.98872, 1449937.0], [184.99651, 991955.0], [203.92941, 801798.0], [205.92648, 847739.0], [215.9528, 576653.0], [216.96071, 1801653.0], [217.96841, 15290175.0], [218.95776, 1132590.0], [218.97171, 3016501.0], [219.96544, 9521972.0], [220.96875, 1373041.0], [221.96251, 1576848.0], [227.92937, 662560.0], [229.92647, 597331.0], [251.92946, 3722046.0], [252.93759, 3722838.0], [253.92647, 4167814.0], [254.9346, 3586176.0], [255.92349, 1614014.0], [256.9317, 1169147.0], [287.90616, 31820882.0], [288.90948, 4399560.0], [289.90314, 40485136.0], [290.90652, 5437886.0], [291.90018, 19605134.0], [292.9035, 2509861.0], [293.89728, 4191456.0], [322.87485, 2923034.0], [323.86426, 1060358.0], [324.87192, 4496002.0], [325.88031, 1103428.0], [326.86893, 2946534.0], [328.86588, 924025.0], [357.84381, 29869508.0], [358.84717, 3866049.0], [359.84076, 57028544.0], [360.84412, 7236262.0], [361.83771, 44783812.0], [362.84116, 5676280.0], [363.83475, 18634246.0], [364.83789, 2427742.0], [365.8316, 4302496.0], [366.83496, 572278.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "JHJMZCXLJXRCHK-UHFFFAOYSA-N", "smiles": "ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.00728": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01508": "Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02293": "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-3H]+, Rule of HR True", "85.00725": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "97.00732": "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H", "99.0229": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98394": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "121.00717": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "130.94495": "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2", "132.98392": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "137.03851": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "140.90581": "Theoretical m/z 140.906558, Mass diff 0 (0 ppm), Formula C3Cl3", "142.94496": "Theoretical m/z 142.94553, Mass diff 0 (0 ppm), Formula C6HCl2", "147.02278": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98384": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "166.94475": "Theoretical m/z 166.94553, Mass diff 0 (0 ppm), Formula C8HCl2", "178.92156": "Theoretical m/z 178.922208, Mass diff 0 (0 ppm), Formula C6H2Cl3", "182.9994": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "216.96062": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "238.87964": "Theoretical m/z 238.875564, Mass diff -0.005 (0 ppm), Formula C5H4Cl5", "250.87978": "Theoretical m/z 250.875564, Mass diff -0.005 (0 ppm), Formula C6H4Cl5", "286.89822": "Theoretical m/z 286.89834, Mass diff 0 (0.42 ppm), SMILES *C=1C(*)=C(C(Cl)=C(Cl)C1Cl)C2=CC=CC(Cl)=C2, Annotation [C12H6Cl4-3H]+, Rule of HR True", "322.87491": "Theoretical m/z 322.875019, Mass diff 0 (0.34 ppm), SMILES *C=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1C2=CC=CC(Cl)=C2, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84369": "Theoretical m/z 357.843873, Mass diff 0 (0.51 ppm), SMILES ClC=1C=CC=C(C1)C2=C(Cl)C(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "104", "compound_name": "2,3,3',4,5,6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2357.8, "precursor_mz": 357.84369, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.00728, 251454.0], [74.01508, 366070.0], [75.02293, 367961.0], [83.97616, 294491.0], [85.00725, 418892.0], [91.49953, 283128.0], [97.00732, 392521.0], [98.01509, 281507.0], [99.0229, 311640.0], [107.97608, 369111.0], [108.98394, 2181578.0], [109.48558, 387763.0], [109.98245, 1440639.0], [117.93705, 337337.0], [119.9761, 662423.0], [121.00717, 360073.0], [122.01502, 771255.0], [125.96442, 1266073.0], [126.4661, 469269.0], [126.96294, 1219177.0], [127.46696, 284794.0], [127.96144, 370956.0], [130.94495, 291081.0], [131.97609, 1442170.0], [132.98392, 280461.0], [133.97316, 427863.0], [137.03851, 291538.0], [140.90581, 244690.0], [141.93709, 752446.0], [142.94496, 411002.0], [143.95274, 3565736.0], [144.45436, 410113.0], [144.95126, 3051477.0], [145.4529, 489107.0], [145.94975, 2040617.0], [146.01498, 660408.0], [146.94827, 302051.0], [147.02278, 1216762.0], [148.03061, 1193733.0], [155.976, 686115.0], [156.98384, 241009.0], [160.9332, 479063.0], [161.43729, 318829.0], [161.93172, 885015.0], [162.43593, 434564.0], [162.93028, 514086.0], [163.43434, 281251.0], [165.937, 240996.0], [166.94475, 296857.0], [178.92156, 572332.0], [179.92006, 424405.0], [180.91855, 279969.0], [181.99159, 636678.0], [182.9994, 1461336.0], [183.98869, 498377.0], [184.99644, 448225.0], [193.96831, 312512.0], [201.91365, 313873.0], [216.96062, 658632.0], [217.96834, 8389829.0], [218.95766, 336845.0], [218.97162, 1529098.0], [219.96535, 5302854.0], [220.96874, 812624.0], [221.96239, 939484.0], [225.91354, 407466.0], [227.91072, 344461.0], [238.87964, 396996.0], [250.87978, 263145.0], [251.92937, 1710636.0], [252.93752, 1529643.0], [253.92641, 1861917.0], [254.93452, 1343625.0], [255.92345, 771049.0], [256.93155, 451566.0], [263.8877, 253133.0], [273.84851, 239282.0], [286.89822, 293085.0], [287.90607, 15321887.0], [288.90939, 2391700.0], [289.90305, 19137548.0], [290.9064, 2805571.0], [291.90012, 8967636.0], [292.90341, 1243676.0], [293.89719, 1968694.0], [294.90045, 260167.0], [321.86688, 456940.0], [322.87491, 830664.0], [323.86408, 1063280.0], [324.87186, 1337288.0], [325.87997, 909981.0], [326.8689, 909766.0], [327.87738, 399537.0], [328.86572, 300288.0], [357.84369, 12992713.0], [358.84708, 1856743.0], [359.84064, 23564186.0], [360.84399, 3399987.0], [361.83758, 18467184.0], [362.841, 2580178.0], [363.8346, 7369355.0], [364.83792, 1125528.0], [365.83151, 1612944.0], [366.83478, 258171.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "HAZQOLYHFUUJJN-UHFFFAOYSA-N", "smiles": "ClC1=CC=C(Cl)C(=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.00728": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.0151": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00728": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "97.00726": "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H", "99.02293": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.984": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "121.00717": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "123.0229": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98395": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.02284": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98384": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "178.92152": "Theoretical m/z 178.921665, Mass diff 0 (0.81 ppm), SMILES *C=1C(Cl)=CC=C(Cl)C1Cl, Annotation [C6H3Cl3-H]+, Rule of HR True", "180.96042": "Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2", "182.9994": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "204.96062": "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2", "216.96068": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "252.93761": "Theoretical m/z 252.937858, Mass diff 0 (0 ppm), Formula C12H4Cl3", "322.87488": "Theoretical m/z 322.875019, Mass diff 0 (0.43 ppm), SMILES *C1=CC=C(Cl)C(=C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84381": "Theoretical m/z 357.843873, Mass diff 0 (0.18 ppm), SMILES ClC1=CC=C(Cl)C(=C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "97", "compound_name": "2,3,3',4',5',6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2356.1, "precursor_mz": 357.84381, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.00728, 2001439.0], [73.5112, 888113.0], [74.0151, 1842665.0], [83.97616, 1526535.0], [85.00728, 1628015.0], [86.01511, 1366227.0], [90.49174, 1248544.0], [90.99564, 830658.0], [91.49023, 894521.0], [97.00726, 917867.0], [98.01511, 3617165.0], [99.02293, 870585.0], [107.9761, 2254180.0], [108.48005, 1358138.0], [108.984, 7655590.0], [109.4786, 1433628.0], [109.98252, 5312850.0], [110.981, 1364056.0], [119.97611, 1175901.0], [121.00717, 1206170.0], [122.01506, 3341147.0], [123.0229, 1207866.0], [125.96448, 4264626.0], [126.963, 3894158.0], [127.96148, 1312804.0], [131.97615, 2122677.0], [132.98395, 2094210.0], [133.97311, 1194141.0], [134.981, 1058660.0], [143.95281, 9675491.0], [144.45444, 1069360.0], [144.95131, 12390048.0], [145.45296, 1478164.0], [145.9498, 9017158.0], [146.01502, 3783948.0], [146.94832, 1226440.0], [147.02284, 4203972.0], [148.03068, 2326924.0], [155.97601, 847179.0], [156.98384, 888677.0], [157.99176, 1209532.0], [160.9332, 1034838.0], [161.43747, 884724.0], [161.93181, 1728172.0], [162.4357, 1288316.0], [162.93034, 1094655.0], [163.43446, 823267.0], [168.9418, 1008663.0], [178.92152, 917980.0], [179.92004, 2443621.0], [180.91858, 3005291.0], [180.96042, 1552710.0], [181.9171, 899890.0], [181.99164, 4571687.0], [182.9994, 5260609.0], [183.98871, 1973912.0], [184.99644, 1452372.0], [204.96062, 874804.0], [205.92647, 841973.0], [215.95279, 1051354.0], [216.96068, 2733484.0], [217.9684, 22377460.0], [218.95779, 1576934.0], [218.97174, 4294898.0], [219.96542, 14193202.0], [220.96875, 2031920.0], [221.96251, 2304943.0], [227.92946, 916763.0], [229.9265, 891234.0], [251.92946, 5269947.0], [252.93761, 5308805.0], [253.92647, 5806923.0], [254.93456, 5061928.0], [255.92364, 2290014.0], [256.93173, 1722982.0], [287.90616, 45088884.0], [288.90945, 6196442.0], [289.90314, 59052752.0], [290.90646, 7574166.0], [291.90018, 28169676.0], [292.90353, 3448884.0], [293.89725, 5903061.0], [322.87488, 3360516.0], [323.86414, 1393039.0], [324.87201, 5498215.0], [325.88, 1072410.0], [326.86902, 3467760.0], [328.86612, 1026676.0], [357.84381, 42607844.0], [358.84717, 5473458.0], [359.84076, 82236640.0], [360.84412, 9960571.0], [361.83771, 65406020.0], [362.8411, 8307757.0], [363.83472, 27444266.0], [364.83804, 3473612.0], [365.83157, 6450292.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "ZAGRQXMWMRUYRB-UHFFFAOYSA-N", "smiles": "ClC1=CC=C(C=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.00726": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01509": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00727": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "108.98396": "Theoretical m/z 108.983957, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C(Cl)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "132.98395": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.02278": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98393": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "180.98372": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "182.9994": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "216.96062": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "357.84372": "Theoretical m/z 357.843873, Mass diff 0 (0.43 ppm), SMILES ClC=1C=CC(=CC1Cl)C2=C(Cl)C(Cl)=CC(Cl)=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "64", "compound_name": "2,3,3',4',5,6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2360.8, "precursor_mz": 357.84372, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.00726, 154588.0], [73.51115, 91322.0], [74.01509, 134361.0], [83.97617, 98881.0], [85.00727, 170146.0], [86.01511, 102755.0], [90.49174, 89333.0], [98.01509, 225434.0], [107.9761, 167810.0], [108.98396, 759054.0], [109.47864, 122336.0], [109.98246, 518143.0], [110.98093, 103489.0], [122.01506, 144111.0], [125.96446, 384918.0], [126.96297, 218407.0], [127.9615, 97388.0], [132.98395, 173538.0], [133.97313, 114920.0], [134.98091, 80850.0], [143.95276, 815390.0], [144.95126, 946592.0], [145.45296, 135219.0], [145.94977, 711756.0], [146.01497, 302571.0], [146.94824, 145203.0], [147.02278, 427874.0], [148.03062, 155194.0], [155.976, 94804.0], [156.98393, 95909.0], [161.93175, 198254.0], [179.92004, 163013.0], [180.91862, 247130.0], [180.98372, 123165.0], [181.99158, 243818.0], [182.9994, 485271.0], [215.95264, 95630.0], [216.96062, 199742.0], [217.96837, 1874667.0], [219.96538, 1460507.0], [221.96242, 234049.0], [227.92929, 97301.0], [251.9294, 481983.0], [252.93759, 283269.0], [253.92644, 248543.0], [254.93457, 392285.0], [255.9236, 147868.0], [256.93167, 91341.0], [287.9061, 4360092.0], [289.90308, 5085083.0], [291.90015, 2231100.0], [292.90344, 100469.0], [293.89719, 614535.0], [324.87192, 131577.0], [326.86899, 86336.0], [357.84372, 3741015.0], [358.84705, 137305.0], [359.8407, 7998616.0], [360.84406, 219766.0], [361.83765, 6181728.0], [362.84106, 418871.0], [363.83469, 2647986.0], [364.83792, 132998.0], [365.8316, 613472.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H3Cl7", "inchikey": "SSTJUBQGYXNFFP-UHFFFAOYSA-N", "smiles": "ClC1=CC(=CC(Cl)=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.00729": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "85.00726": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01504": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "97.00728": "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H", "108.98396": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "109.00729": "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H", "121.0073": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "130.94495": "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2", "132.98389": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "142.94493": "Theoretical m/z 142.944986, Mass diff 0 (0.39 ppm), SMILES *C=1C=C(*)C(Cl)=C(Cl)C1, Annotation [C6H4Cl2-3H]+, Rule of HR True", "145.00717": "Theoretical m/z 145.007825, Mass diff 0 (0 ppm), Formula C12H", "147.02275": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98392": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "166.9449": "Theoretical m/z 166.94553, Mass diff 0 (0 ppm), Formula C8HCl2", "180.98372": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "216.96065": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "250.92168": "Theoretical m/z 250.922208, Mass diff 0 (0 ppm), Formula C12H2Cl3", "286.89853": "Theoretical m/z 286.898886, Mass diff 0 (0 ppm), Formula C12H3Cl4", "356.83582": "Theoretical m/z 356.836048, Mass diff 0 (0.64 ppm), SMILES *C1=CC(=CC(Cl)=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True", "391.8049": "Theoretical m/z 391.804902, Mass diff 0 (0 ppm), SMILES ClC=1C=C(Cl)C(Cl)=C(C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H3Cl7]+, Rule of HR False"}, "num_peaks": "111", "compound_name": "2,3,3',4',5,5',6-Heptachlorobiphenyl", "retention_time": null, "retention_index": 2504.6, "precursor_mz": 391.8049, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.00729, 686542.0], [83.97612, 850771.0], [85.00726, 799356.0], [86.01504, 566243.0], [89.98778, 744837.0], [90.49172, 869000.0], [90.99555, 556373.0], [95.9761, 396846.0], [97.00728, 396039.0], [98.01509, 1184580.0], [107.4722, 377646.0], [107.97611, 1843994.0], [108.48001, 947860.0], [108.98396, 967585.0], [109.00729, 1650626.0], [109.47855, 465996.0], [109.97317, 377732.0], [119.97607, 965078.0], [121.0073, 645557.0], [122.01503, 1032812.0], [125.4605, 481384.0], [125.96442, 2729466.0], [126.45908, 832848.0], [126.96295, 3234580.0], [127.46458, 577505.0], [127.96147, 1035292.0], [130.94495, 446993.0], [131.97609, 1901284.0], [132.98389, 810102.0], [133.9731, 832827.0], [142.94493, 2009310.0], [143.94344, 3052032.0], [143.97606, 912445.0], [144.94199, 1849272.0], [145.00717, 602062.0], [146.01498, 2816083.0], [147.02275, 992037.0], [155.97592, 643607.0], [156.98392, 515365.0], [160.93323, 4261446.0], [161.43488, 527440.0], [161.93172, 5616810.0], [162.93024, 4427104.0], [163.43192, 385800.0], [163.92874, 1136300.0], [166.9449, 477973.0], [167.97598, 532801.0], [168.94173, 491041.0], [177.9138, 520576.0], [178.91214, 776584.0], [179.41621, 717685.0], [179.91071, 748976.0], [179.97597, 1560750.0], [180.41482, 687004.0], [180.90932, 467136.0], [180.98372, 739782.0], [181.99158, 2960392.0], [182.99484, 582080.0], [183.98863, 664792.0], [191.95254, 463413.0], [195.90207, 515974.0], [196.90053, 1237884.0], [197.89908, 1155779.0], [198.89745, 626518.0], [215.9527, 2484207.0], [216.96065, 2488143.0], [217.94972, 1323736.0], [218.95773, 1026709.0], [219.94688, 524760.0], [227.9294, 381561.0], [250.92168, 860071.0], [251.92937, 11578834.0], [252.93257, 1989226.0], [253.92639, 11297232.0], [254.92964, 1216110.0], [255.92346, 3549350.0], [256.92673, 384236.0], [257.9205, 422028.0], [263.88754, 408944.0], [285.89041, 1803433.0], [286.89853, 2707007.0], [287.88751, 2580656.0], [288.89554, 3512341.0], [289.88452, 658130.0], [290.89258, 1751022.0], [291.88159, 554055.0], [292.8895, 424499.0], [321.86694, 17859912.0], [322.87021, 1279525.0], [323.86392, 30706872.0], [324.86725, 930191.0], [325.86093, 19753512.0], [326.8642, 1665235.0], [327.858, 6149699.0], [329.8551, 1037769.0], [356.83582, 1109290.0], [357.84363, 755315.0], [358.83286, 2486036.0], [360.83002, 2171418.0], [361.83694, 707133.0], [362.82703, 994409.0], [391.8049, 14021705.0], [392.80823, 2225136.0], [393.8017, 37165104.0], [395.79868, 35567436.0], [396.80209, 2538994.0], [397.79565, 18712486.0], [398.79907, 1073375.0], [399.79269, 5893396.0], [400.79611, 756458.0], [401.78964, 1083357.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H24O3", "inchikey": "SMKRKQBMYOFFMU-UHFFFAOYSA-N", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"76.03073": "Theoretical m/z 76.03075, Mass diff 0 (0.27 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-4H]+, Rule of HR False", "77.03854": "Theoretical m/z 77.038575, Mass diff 0 (0.46 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-3H]+, Rule of HR True", "78.0464": "Theoretical m/z 78.046401, Mass diff 0 (0.01 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-2H]+, Rule of HR False", "79.05421": "Theoretical m/z 79.054226, Mass diff 0 (0.2 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-H]+, Rule of HR True", "81.06987": "Theoretical m/z 81.069878, Mass diff 0 (-0.09 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05422": "Theoretical m/z 91.054223, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-3H]+, Rule of HR True", "92.06198": "Theoretical m/z 92.062048, Mass diff 0 (0.74 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-2H]+, Rule of HR False", "93.06988": "Theoretical m/z 93.069873, Mass diff 0 (0.07 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-H]+, Rule of HR True", "94.04131": "Theoretical m/z 94.041313, Mass diff 0 (-0.03 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08552": "Theoretical m/z 95.085524, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10+H]+, Rule of HR True", "102.04638": "Theoretical m/z 102.046404, Mass diff 0 (0.23 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-6H]+, Rule of HR False", "103.05421": "Theoretical m/z 103.054229, Mass diff 0 (0.18 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-5H]+, Rule of HR True", "104.06206": "Theoretical m/z 104.062054, Mass diff 0 (0.06 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-4H]+, Rule of HR False", "105.06987": "Theoretical m/z 105.069879, Mass diff 0 (0.08 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-3H]+, Rule of HR True", "106.07764": "Theoretical m/z 106.077704, Mass diff 0 (0.6 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-2H]+, Rule of HR False", "107.08547": "Theoretical m/z 107.085529, Mass diff 0 (0.55 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-H]+, Rule of HR True", "108.09332": "Theoretical m/z 108.09335, Mass diff 0 (0.27 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-4H]+, Rule of HR False", "109.1012": "Theoretical m/z 109.101175, Mass diff 0 (0.23 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05417": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.08539": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.10109": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11674": "Theoretical m/z 123.116825, Mass diff 0 (0.69 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "125.0961": "Theoretical m/z 125.09609, Mass diff 0 (0.08 ppm), SMILES *OC(C(=C(*)CC#C)C)C*, Annotation [C8H12O+H]+, Rule of HR True", "128.06197": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "131.08553": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "132.05704": "Theoretical m/z 132.056967, Mass diff 0 (0.55 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-2H]+, Rule of HR False", "133.06474": "Theoretical m/z 133.064792, Mass diff 0 (0.39 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-H]+, Rule of HR True", "134.07254": "Theoretical m/z 134.072617, Mass diff 0 (0.58 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O]+, Rule of HR False", "135.08041": "Theoretical m/z 135.080442, Mass diff 0 (0.24 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O+H]+, Rule of HR True", "141.06972": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.09091": "Theoretical m/z 153.091001, Mass diff 0 (0.6 ppm), SMILES *C(=O)OC(C(=C(*)CC#C)C)C*, Annotation [C9H12O2+H]+, Rule of HR True", "183.08006": "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O"}, "num_peaks": "55", "compound_name": "cis-Prallethrin", "retention_time": null, "retention_index": 2097.0, "precursor_mz": 286.00912, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.0468, 3485.0], [76.03073, 1644.0], [77.03854, 32650.0], [78.0464, 7447.0], [78.91778, 2961.0], [79.05421, 56670.0], [80.05754, 4737.0], [80.91573, 2058.0], [81.06987, 117038.0], [82.07319, 7959.0], [91.05422, 23102.0], [92.06198, 2986.0], [93.06988, 14246.0], [94.04131, 2323.0], [95.08552, 28791.0], [102.04638, 1524.0], [103.05421, 25609.0], [104.06206, 3414.0], [105.06987, 34198.0], [106.07764, 5773.0], [107.08547, 6811.0], [108.09332, 1405.0], [109.1012, 2065.0], [115.05417, 4875.0], [119.08539, 3852.0], [121.10109, 9429.0], [123.11674, 131100.0], [124.12013, 13878.0], [125.0961, 2212.0], [128.06197, 3102.0], [131.08553, 2737.0], [132.05704, 3447.0], [133.06474, 6882.0], [134.07254, 7743.0], [135.08041, 1973.0], [141.06972, 2602.0], [147.06545, 2056.0], [151.024, 3887.0], [152.06171, 2474.0], [153.0033, 2716.0], [153.09091, 9960.0], [155.08537, 1426.0], [168.11444, 4821.0], [183.08006, 1611.0], [192.98, 1683.0], [193.04964, 3039.0], [208.03142, 1634.0], [209.01143, 4096.0], [221.08415, 2379.0], [265.01968, 1850.0], [281.05096, 1431.0], [361.02612, 1588.0], [401.05399, 2560.0], [415.10605, 1637.0], [549.16034, 1658.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H24O3", "inchikey": "SMKRKQBMYOFFMU-UHFFFAOYSA-N", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03857": "Theoretical m/z 77.038575, Mass diff 0 (0.07 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-3H]+, Rule of HR True", "78.04642": "Theoretical m/z 78.046401, Mass diff 0 (0.25 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-2H]+, Rule of HR False", "79.05423": "Theoretical m/z 79.054226, Mass diff 0 (0.06 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-H]+, Rule of HR True", "81.06989": "Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08548": "Theoretical m/z 83.085529, Mass diff 0 (0.59 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True", "89.03858": "Theoretical m/z 89.038573, Mass diff 0 (0.08 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-5H]+, Rule of HR True", "91.05425": "Theoretical m/z 91.054223, Mass diff 0 (0.29 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-3H]+, Rule of HR True", "92.06204": "Theoretical m/z 92.062048, Mass diff 0 (0.09 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-2H]+, Rule of HR False", "93.06992": "Theoretical m/z 93.069873, Mass diff 0 (0.5 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-H]+, Rule of HR True", "95.08554": "Theoretical m/z 95.085524, Mass diff 0 (0.17 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10+H]+, Rule of HR True", "96.0933": "Theoretical m/z 96.093352, Mass diff 0 (0.54 ppm), SMILES *C(C=C(C)C)C(*)(*)C, Annotation [C7H14-2H]+, Rule of HR False", "103.05423": "Theoretical m/z 103.054229, Mass diff 0 (0.01 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-5H]+, Rule of HR True", "104.06204": "Theoretical m/z 104.062054, Mass diff 0 (0.13 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-4H]+, Rule of HR False", "105.0699": "Theoretical m/z 105.069879, Mass diff 0 (0.2 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-3H]+, Rule of HR True", "107.0855": "Theoretical m/z 107.085529, Mass diff 0 (0.27 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-H]+, Rule of HR True", "108.09332": "Theoretical m/z 108.09335, Mass diff 0 (0.27 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-4H]+, Rule of HR False", "109.10122": "Theoretical m/z 109.101175, Mass diff 0 (0.42 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.10115": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11678": "Theoretical m/z 123.116825, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "125.05972": "Theoretical m/z 125.059703, Mass diff 0 (0.13 ppm), SMILES *OC1C(=C(C(=O)C1)C*)C, Annotation [C7H10O2-H]+, Rule of HR True", "125.13243": "Theoretical m/z 125.132475, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16+H]+, Rule of HR True", "128.06198": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06984": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08556": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "132.05708": "Theoretical m/z 132.056967, Mass diff 0 (0.85 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-2H]+, Rule of HR False", "133.06479": "Theoretical m/z 133.064792, Mass diff 0 (0.02 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-H]+, Rule of HR True", "134.07256": "Theoretical m/z 134.072617, Mass diff 0 (0.43 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O]+, Rule of HR False", "135.1167": "Theoretical m/z 135.116821, Mass diff 0 (-0.9 ppm), SMILES C\\C=C\\C=C1\\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True", "145.06476": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "153.09096": "Theoretical m/z 153.091001, Mass diff 0 (0.27 ppm), SMILES *C(=O)OC(C(=C(*)CC#C)C)C*, Annotation [C9H12O2+H]+, Rule of HR True"}, "num_peaks": "64", "compound_name": "trans-Prallethrin", "retention_time": null, "retention_index": 2102.2, "precursor_mz": 299.06155, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03857, 29518.0], [78.04642, 7631.0], [78.91779, 1802.0], [79.05423, 56765.0], [81.06989, 100583.0], [82.07321, 7537.0], [83.08548, 2844.0], [89.03858, 1418.0], [91.05425, 21011.0], [92.06204, 1650.0], [93.06992, 10489.0], [93.94123, 1736.0], [95.08554, 30522.0], [96.0933, 1893.0], [103.05423, 21984.0], [104.06204, 3310.0], [105.0699, 26431.0], [106.07321, 5806.0], [107.0855, 5804.0], [108.09332, 1848.0], [109.10122, 5441.0], [115.05421, 1417.0], [118.07763, 1419.0], [119.08559, 2463.0], [121.10115, 10034.0], [123.11678, 115400.0], [124.12021, 14638.0], [125.05972, 2925.0], [125.13243, 1409.0], [128.06198, 1960.0], [129.06984, 1221.0], [131.08556, 1872.0], [132.05708, 3865.0], [133.01358, 1281.0], [133.06479, 7864.0], [134.07256, 7547.0], [135.1167, 1294.0], [138.98785, 1304.0], [145.06476, 1588.0], [149.04478, 2719.0], [150.04439, 1243.0], [151.02402, 1378.0], [151.04156, 1492.0], [153.09096, 6850.0], [154.09404, 1629.0], [155.08533, 1206.0], [167.05531, 1414.0], [168.11443, 4174.0], [173.94962, 1526.0], [194.99611, 1534.0], [211.06036, 3222.0], [221.08429, 2537.0], [227.02205, 2978.0], [229.00137, 1221.0], [239.09489, 2157.0], [281.05093, 2444.0], [283.0304, 7340.0], [295.10284, 1200.0], [299.06155, 2721.0], [327.03543, 2045.0], [341.0874, 3375.0], [360.02823, 1600.0], [387.00201, 1986.0], [490.1243, 1179.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H26O3", "inchikey": "VEMKTZHHVJILDY-WOJBJXKFSA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"70.07769": "Theoretical m/z 70.077698, Mass diff 0 (0.12 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10]+, Rule of HR False", "71.08552": "Theoretical m/z 71.085524, Mass diff 0 (0.05 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10+H]+, Rule of HR True", "77.03856": "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04642": "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05422": "Theoretical m/z 79.054228, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06203": "Theoretical m/z 80.062054, Mass diff 0 (0.3 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-4H]+, Rule of HR False", "81.06989": "Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.0855": "Theoretical m/z 83.085529, Mass diff 0 (0.35 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.09337": "Theoretical m/z 84.093354, Mass diff 0 (0.19 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12]+, Rule of HR False", "85.10119": "Theoretical m/z 85.101179, Mass diff 0 (0.13 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12+H]+, Rule of HR True", "89.03863": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05424": "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "92.06204": "Theoretical m/z 92.062051, Mass diff 0 (0.12 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8]+, Rule of HR False", "93.06994": "Theoretical m/z 93.069876, Mass diff 0 (0.69 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8+H]+, Rule of HR True", "95.08553": "Theoretical m/z 95.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "96.0934": "Theoretical m/z 96.093352, Mass diff 0 (0.5 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-2H]+, Rule of HR False", "97.10121": "Theoretical m/z 97.101177, Mass diff 0 (0.34 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True", "99.11684": "Theoretical m/z 99.116827, Mass diff 0 (0.13 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14+H]+, Rule of HR True", "102.0464": "Theoretical m/z 102.046398, Mass diff 0 (0.02 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-4H]+, Rule of HR False", "103.05421": "Theoretical m/z 103.054223, Mass diff 0 (0.13 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-3H]+, Rule of HR True", "105.06991": "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-H]+, Rule of HR True", "107.0855": "Theoretical m/z 107.085527, Mass diff 0 (0.25 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.10118": "Theoretical m/z 109.101175, Mass diff 0 (0.05 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "111.11683": "Theoretical m/z 111.116825, Mass diff 0 (0.05 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-H]+, Rule of HR True", "113.13242": "Theoretical m/z 113.132475, Mass diff 0 (0.48 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16+H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054223, Mass diff 0 (0.03 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-3H]+, Rule of HR True", "117.06983": "Theoretical m/z 117.069873, Mass diff 0 (0.37 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-H]+, Rule of HR True", "121.06471": "Theoretical m/z 121.064792, Mass diff 0 (0.68 ppm), SMILES *OC(*)(*)CC=1C=CC=CC1, Annotation [C8H10O-H]+, Rule of HR True", "123.11678": "Theoretical m/z 123.116825, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "125.13243": "Theoretical m/z 125.132475, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16+H]+, Rule of HR True", "127.05419": "Theoretical m/z 127.054229, Mass diff 0 (0.31 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-5H]+, Rule of HR True", "127.14809": "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19", "128.06203": "Theoretical m/z 128.062054, Mass diff 0 (0.19 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-4H]+, Rule of HR False", "129.06982": "Theoretical m/z 129.069879, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-3H]+, Rule of HR True", "139.05428": "Theoretical m/z 139.054229, Mass diff 0 (0.37 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-5H]+, Rule of HR True", "141.06978": "Theoretical m/z 141.069879, Mass diff 0 (0.7 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-3H]+, Rule of HR True", "143.08548": "Theoretical m/z 143.085529, Mass diff 0 (0.34 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-H]+, Rule of HR True", "145.0648": "Theoretical m/z 145.064798, Mass diff 0 (0.02 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True", "146.07256": "Theoretical m/z 146.072623, Mass diff 0 (0.43 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-2H]+, Rule of HR False", "153.06976": "Theoretical m/z 153.069869, Mass diff 0 (0.71 ppm), SMILES *C=C(C=C(*)CC=1C=CC=CC1)C*, Annotation [C12H14-5H]+, Rule of HR True", "157.06473": "Theoretical m/z 157.064792, Mass diff 0 (0.4 ppm), SMILES *C1=COC(=C1)CC=2C=CC=CC2, Annotation [C11H10O-H]+, Rule of HR True", "165.06975": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "171.08034": "Theoretical m/z 171.080448, Mass diff 0 (0.63 ppm), SMILES *CC1=COC(=C1)CC=2C=CC=CC2, Annotation [C12H12O-H]+, Rule of HR True", "279.17487": "Theoretical m/z 279.17489, Mass diff -0.001 (0 ppm), Formula C20H23O"}, "num_peaks": "74", "compound_name": "cis-Resmethrin", "retention_time": null, "retention_index": 2394.5, "precursor_mz": 338.18805, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[70.07769, 3510.0], [71.08552, 21197.0], [73.04678, 4767.0], [77.03856, 8628.0], [78.04642, 5465.0], [79.05422, 23285.0], [80.06203, 1944.0], [80.91578, 1887.0], [81.06989, 96153.0], [82.0732, 7502.0], [83.0855, 23717.0], [84.09337, 2735.0], [85.10119, 24189.0], [86.10468, 2479.0], [89.03863, 2639.0], [91.05424, 36454.0], [92.06204, 4145.0], [93.06994, 8173.0], [95.08553, 26969.0], [96.0934, 2220.0], [97.10121, 4761.0], [99.11684, 4921.0], [102.0464, 3306.0], [103.05421, 3584.0], [105.06991, 6015.0], [107.0855, 7005.0], [109.10118, 7318.0], [110.10897, 6989.0], [111.11683, 5002.0], [113.13242, 3659.0], [115.05422, 47963.0], [116.05765, 8746.0], [117.06983, 8991.0], [118.07777, 2249.0], [121.06471, 8312.0], [123.11678, 83964.0], [124.12018, 9484.0], [125.13243, 2098.0], [127.05419, 4706.0], [127.14809, 2727.0], [128.06203, 177502.0], [129.06982, 31044.0], [130.07781, 2865.0], [139.05428, 4981.0], [141.06978, 38413.0], [142.07774, 12383.0], [143.08548, 134305.0], [144.08881, 15731.0], [145.0648, 6924.0], [146.07256, 2016.0], [151.02396, 2692.0], [152.06186, 2647.0], [153.06976, 4249.0], [155.06021, 13523.0], [157.06473, 5177.0], [165.06975, 1897.0], [166.07332, 3661.0], [170.07254, 5459.0], [171.08034, 39488.0], [172.08814, 23004.0], [184.0881, 2283.0], [191.00064, 5279.0], [207.03218, 3478.0], [210.01092, 2131.0], [223.06355, 3839.0], [239.09477, 5068.0], [268.97839, 1807.0], [279.17487, 3177.0], [281.05112, 4049.0], [285.0094, 2923.0], [285.07959, 2107.0], [299.06152, 4915.0], [355.06982, 4485.0], [359.02862, 3360.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H26O3", "inchikey": "VEMKTZHHVJILDY-VQTJNVASSA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"76.03077": "Theoretical m/z 76.030753, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04644": "Theoretical m/z 78.046403, Mass diff 0 (0.48 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05426": "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.04916": "Theoretical m/z 83.049139, Mass diff 0 (0.25 ppm), SMILES *C1=COC(=C1)C*, Annotation [C5H6O+H]+, Rule of HR True", "89.03862": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05428": "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "92.06211": "Theoretical m/z 92.062051, Mass diff 0 (0.65 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8]+, Rule of HR False", "93.06996": "Theoretical m/z 93.069876, Mass diff 0 (0.91 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8+H]+, Rule of HR True", "94.04138": "Theoretical m/z 94.041313, Mass diff 0 (0.71 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08557": "Theoretical m/z 95.085527, Mass diff 0 (0.45 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "102.04643": "Theoretical m/z 102.046398, Mass diff 0 (0.31 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-4H]+, Rule of HR False", "103.05426": "Theoretical m/z 103.054223, Mass diff 0 (0.36 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-3H]+, Rule of HR True", "104.06209": "Theoretical m/z 104.062048, Mass diff 0 (0.4 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-2H]+, Rule of HR False", "105.06993": "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-H]+, Rule of HR True", "107.08557": "Theoretical m/z 107.085527, Mass diff 0 (0.4 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.10123": "Theoretical m/z 109.101175, Mass diff 0 (0.51 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05426": "Theoretical m/z 115.054223, Mass diff 0 (0.32 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-3H]+, Rule of HR True", "117.06988": "Theoretical m/z 117.069873, Mass diff 0 (0.06 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-H]+, Rule of HR True", "119.08554": "Theoretical m/z 119.085524, Mass diff 0 (0.14 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10+H]+, Rule of HR True", "121.06481": "Theoretical m/z 121.064792, Mass diff 0 (0.15 ppm), SMILES *OC(*)(*)CC=1C=CC=CC1, Annotation [C8H10O-H]+, Rule of HR True", "121.10121": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11682": "Theoretical m/z 123.116825, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "127.05415": "Theoretical m/z 127.054229, Mass diff 0 (0.62 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-5H]+, Rule of HR True", "128.06206": "Theoretical m/z 128.062054, Mass diff 0 (0.05 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-4H]+, Rule of HR False", "139.05429": "Theoretical m/z 139.054229, Mass diff 0 (0.44 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-5H]+, Rule of HR True", "141.06987": "Theoretical m/z 141.069879, Mass diff 0 (0.06 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-3H]+, Rule of HR True", "143.08553": "Theoretical m/z 143.085529, Mass diff 0 (0.01 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-H]+, Rule of HR True", "145.06479": "Theoretical m/z 145.064798, Mass diff 0 (0.05 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True", "146.07268": "Theoretical m/z 146.072623, Mass diff 0 (0.39 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-2H]+, Rule of HR False", "147.08026": "Theoretical m/z 147.080448, Mass diff 0 (1.28 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-H]+, Rule of HR True", "151.11166": "Theoretical m/z 151.111744, Mass diff 0 (0.55 ppm), SMILES *C(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O-H]+, Rule of HR True", "153.06979": "Theoretical m/z 153.069869, Mass diff 0 (0.52 ppm), SMILES *C=C(C=C(*)CC=1C=CC=CC1)C*, Annotation [C12H14-5H]+, Rule of HR True", "157.06483": "Theoretical m/z 157.064792, Mass diff 0 (0.24 ppm), SMILES *C1=COC(=C1)CC=2C=CC=CC2, Annotation [C11H10O-H]+, Rule of HR True", "161.05974": "Theoretical m/z 161.059712, Mass diff 0 (0.17 ppm), SMILES *C=C(*)COC(=O)C(*)C(*)C=C(C)C, Annotation [C10H16O2-7H]+, Rule of HR True", "166.09874": "Theoretical m/z 166.098837, Mass diff 0 (0.59 ppm), SMILES *OC(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O2-2H]+, Rule of HR False", "171.08035": "Theoretical m/z 171.080448, Mass diff 0 (0.57 ppm), SMILES *CC1=COC(=C1)CC=2C=CC=CC2, Annotation [C12H12O-H]+, Rule of HR True", "203.14313": "Theoretical m/z 203.14359, Mass diff 0 (0 ppm), Formula C14H19O", "279.17438": "Theoretical m/z 279.17489, Mass diff 0 (0 ppm), Formula C20H23O", "323.16406": "Theoretical m/z 323.164173, Mass diff 0 (0.35 ppm), SMILES *C(=CC1C(C(=O)OCC2=COC(=C2)CC=3C=CC=CC3)C1(C)C)C, Annotation [C21H24O3-H]+, Rule of HR True"}, "num_peaks": "59", "compound_name": "trans-Resmethrin", "retention_time": null, "retention_index": 2407.6, "precursor_mz": 326.96612, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[76.03077, 6235.0], [77.0386, 12240.0], [78.04644, 15050.0], [79.05426, 82590.0], [80.05761, 11321.0], [81.06992, 335579.0], [82.07323, 21731.0], [83.04916, 29385.0], [89.03862, 15634.0], [91.05428, 124019.0], [92.06211, 14026.0], [93.06996, 23327.0], [94.04138, 10329.0], [95.08557, 69865.0], [102.04643, 12473.0], [103.05426, 8861.0], [104.06209, 7170.0], [105.06993, 16792.0], [107.08557, 19992.0], [109.10123, 7041.0], [110.10907, 13938.0], [115.05426, 157655.0], [116.05762, 25247.0], [117.06988, 27691.0], [119.08554, 11783.0], [121.06481, 8628.0], [121.10121, 29752.0], [123.11682, 327467.0], [124.12019, 31329.0], [126.0463, 7522.0], [127.05415, 17997.0], [128.06206, 570465.0], [129.06545, 101824.0], [139.05429, 12926.0], [141.06987, 120877.0], [142.07777, 39941.0], [143.08553, 382121.0], [144.08888, 54648.0], [145.06479, 32280.0], [146.07268, 5936.0], [147.06563, 14518.0], [147.08026, 8246.0], [149.04482, 6220.0], [151.11166, 5992.0], [152.062, 14102.0], [153.06979, 5850.0], [155.06035, 34942.0], [157.06483, 17003.0], [161.05974, 5743.0], [166.09874, 14167.0], [170.07251, 10417.0], [171.08035, 112530.0], [172.08826, 62862.0], [203.14313, 10474.0], [207.03226, 8127.0], [239.09486, 13133.0], [279.17438, 14067.0], [285.00973, 6077.0], [323.16406, 7549.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H25NO4", "inchikey": "CXBMCYHAMVGWJQ-HUUCEWRRSA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"70.07772": "Theoretical m/z 70.077698, Mass diff 0 (0.31 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10]+, Rule of HR False", "77.03857": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05423": "Theoretical m/z 79.054223, Mass diff 0 (0.08 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-3H]+, Rule of HR True", "80.06206": "Theoretical m/z 80.062048, Mass diff 0 (0.14 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-2H]+, Rule of HR False", "82.07771": "Theoretical m/z 82.077698, Mass diff 0 (0.14 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10]+, Rule of HR False", "83.08552": "Theoretical m/z 83.085524, Mass diff 0 (0.04 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10+H]+, Rule of HR True", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06992": "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True", "95.08553": "Theoretical m/z 95.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "105.06993": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.04131": "Theoretical m/z 106.041317, Mass diff 0 (0.07 ppm), SMILES *C(=O)C1=C(*)CCCC1, Annotation [C7H10O-4H]+, Rule of HR False", "107.04915": "Theoretical m/z 107.049141, Mass diff 0 (0.08 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.05692": "Theoretical m/z 108.056967, Mass diff 0 (0.44 ppm), SMILES *C(=O)C1=C(*)CCCC1, Annotation [C7H10O-2H]+, Rule of HR False", "109.10126": "Theoretical m/z 109.101175, Mass diff 0 (0.78 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "121.06472": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.1168": "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "128.06204": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "135.04404": "Theoretical m/z 135.044061, Mass diff 0 (0.16 ppm), SMILES *C(=O)C1=C(C(*)=O)CCCC1, Annotation [C8H10O2-3H]+, Rule of HR True", "153.06984": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08527": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "164.07051": "Theoretical m/z 164.070606, Mass diff 0 (0.58 ppm), SMILES *CN1C(=O)C2=C(C1=O)CCCC2, Annotation [C9H11NO2-H]+, Rule of HR True", "183.08028": "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O", "225.11238": "Theoretical m/z 225.112684, Mass diff 0 (0 ppm), Formula C12H17O4", "282.05084": "Theoretical m/z 282.055503, Mass diff 0.004 (0 ppm), Formula C19H8NO2"}, "num_peaks": "41", "compound_name": "cis-Tetramethrin", "retention_time": null, "retention_index": 2448.8, "precursor_mz": 327.03519, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[70.07772, 3204.0], [77.03857, 16516.0], [78.91779, 3265.0], [79.05423, 3114.0], [80.06206, 11895.0], [80.91577, 6056.0], [82.07771, 7123.0], [83.08552, 6697.0], [91.05425, 15744.0], [93.06992, 14017.0], [93.94128, 3024.0], [95.08553, 9494.0], [105.06993, 12040.0], [106.04131, 2863.0], [107.04915, 18566.0], [108.05692, 11930.0], [109.10126, 5001.0], [121.06472, 7453.0], [123.1168, 10641.0], [128.06204, 3733.0], [135.04404, 32272.0], [153.06984, 2976.0], [155.08527, 4164.0], [164.07051, 278034.0], [165.07387, 29044.0], [167.05531, 3470.0], [183.08028, 15423.0], [211.00819, 4021.0], [211.06033, 5791.0], [225.04283, 13760.0], [225.11238, 4767.0], [226.04178, 4429.0], [227.0221, 5511.0], [229.00142, 4649.0], [239.09482, 2864.0], [265.01965, 3277.0], [266.99908, 6288.0], [281.05106, 3075.0], [282.05084, 3896.0], [359.02835, 3395.0], [360.02795, 3051.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H25NO4", "inchikey": "CXBMCYHAMVGWJQ-CABCVRRESA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.0386": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05426": "Theoretical m/z 79.054223, Mass diff 0 (0.46 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-3H]+, Rule of HR True", "80.06209": "Theoretical m/z 80.062048, Mass diff 0 (0.52 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-2H]+, Rule of HR False", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06995": "Theoretical m/z 93.069877, Mass diff 0 (0.79 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True", "94.04137": "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "105.06994": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04917": "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.05698": "Theoretical m/z 108.056967, Mass diff 0 (0.12 ppm), SMILES *C(=O)C1=C(*)CCCC1, Annotation [C7H10O-2H]+, Rule of HR False", "120.0808": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "121.10122": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11681": "Theoretical m/z 123.116825, Mass diff 0 (0.12 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "135.04407": "Theoretical m/z 135.044061, Mass diff 0 (0.07 ppm), SMILES *C(=O)C1=C(C(*)=O)CCCC1, Annotation [C8H10O2-3H]+, Rule of HR True", "136.0394": "Theoretical m/z 136.0393, Mass diff 0 (0.73 ppm), SMILES *C=1C(=O)N(*)C(=O)C1CCC*, Annotation [C7H9NO2-3H]+, Rule of HR True", "164.07054": "Theoretical m/z 164.070606, Mass diff 0 (0.4 ppm), SMILES *CN1C(=O)C2=C(C1=O)CCCC2, Annotation [C9H11NO2-H]+, Rule of HR True", "167.0855": "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"}, "num_peaks": "22", "compound_name": "trans-Tetramethrin", "retention_time": null, "retention_index": 2468.0, "precursor_mz": 327.03525, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.0386, 85960.0], [79.05426, 185780.0], [80.06209, 39322.0], [81.06992, 238572.0], [82.07327, 18511.0], [91.05428, 70720.0], [93.06995, 81922.0], [94.04137, 19517.0], [95.08556, 74522.0], [105.06994, 26822.0], [107.04917, 218032.0], [108.05698, 47704.0], [120.0808, 17837.0], [121.10122, 38092.0], [123.11681, 214163.0], [124.12022, 18323.0], [135.04407, 149140.0], [136.0394, 27262.0], [164.07054, 1199881.0], [165.07394, 163046.0], [167.0855, 14565.0], [182.10455, 14693.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H22ClF3O2", "inchikey": "OMFRMAHOUUJSGP-IRHGGOMRSA-N", "smiles": "CC1=C(C=CC=C1COC(=O)[C@@H]1[C@H](\\C=C(/Cl)C(F)(F)F)C1(C)C)C1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "91.05428": "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *C1=CC=CC(*)=C1C, Annotation [C7H8-H]+, Rule of HR True", "115.05423": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "127.03537": "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2", "139.05417": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.05103": "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2", "153.06981": "Theoretical m/z 153.069873, Mass diff 0 (0.41 ppm), SMILES *C1=CC=CC(C=2C=CC=CC2)=C1*, Annotation [C12H10-H]+, Rule of HR True", "165.06984": "Theoretical m/z 165.069879, Mass diff 0 (0.24 ppm), SMILES *C1=C(C=CC=C1C*)C=2C=CC=CC2, Annotation [C13H12-3H]+, Rule of HR True", "166.07752": "Theoretical m/z 166.077704, Mass diff 0 (1.11 ppm), SMILES *C1=CC=CC(C=2C=CC=CC2)=C1C, Annotation [C13H12-2H]+, Rule of HR False", "176.06198": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "178.07765": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.08542": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "181.10103": "Theoretical m/z 181.101169, Mass diff 0 (0.77 ppm), SMILES *CC1=CC=CC(C=2C=CC=CC2)=C1C, Annotation [C14H14-H]+, Rule of HR True"}, "num_peaks": "21", "compound_name": "Bifenthrin", "retention_time": null, "retention_index": 2464.2, "precursor_mz": 355.06982, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03857, 56682.0], [91.05428, 100368.0], [115.05423, 122107.0], [127.03537, 55190.0], [139.05417, 57087.0], [141.05103, 322726.0], [152.062, 292204.0], [153.06981, 394468.0], [154.07318, 73353.0], [164.062, 117682.0], [165.06984, 3238298.0], [166.07752, 3989494.0], [167.08099, 657728.0], [168.08434, 59478.0], [176.06198, 72465.0], [178.07765, 460872.0], [179.08542, 552822.0], [180.0932, 388519.0], [181.10103, 5209914.0], [182.10442, 725352.0], [183.10777, 59089.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H23NO3", "inchikey": "XQUXKZZNEFRCAW-UHFFFAOYSA-N", "smiles": "CC1(C)C(C(=O)OC(C#N)C2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"76.03074": "Theoretical m/z 76.030753, Mass diff 0 (0.17 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04642": "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.04913": "Theoretical m/z 83.049142, Mass diff 0 (0.15 ppm), SMILES *C(=O)C(*)C(*)(C)C, Annotation [C5H10O-3H]+, Rule of HR True", "84.09336": "Theoretical m/z 84.093352, Mass diff 0 (0.1 ppm), SMILES *C(C)(C)C(*)(C)C, Annotation [C6H14-2H]+, Rule of HR False", "88.03075": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06992": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04134": "Theoretical m/z 94.041313, Mass diff 0 (0.29 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08555": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "97.1012": "Theoretical m/z 97.101177, Mass diff 0 (0.24 ppm), SMILES *C1C(C)(C)C1(C)C, Annotation [C7H14-H]+, Rule of HR True", "103.04164": "Theoretical m/z 103.042199, Mass diff 0 (0 ppm), Formula C7H5N", "109.06481": "Theoretical m/z 109.06479, Mass diff 0 (0.18 ppm), SMILES *C(=O)C1C(*)(C)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True", "114.03384": "Theoretical m/z 114.033822, Mass diff 0 (0.15 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04945": "Theoretical m/z 116.049472, Mass diff 0 (0.19 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "123.0804": "Theoretical m/z 123.08099, Mass diff 0 (0 ppm), Formula C8H11O", "125.09609": "Theoretical m/z 125.096088, Mass diff 0 (0.02 ppm), SMILES *C(=O)C1C(C)(C)C1(C)C, Annotation [C8H14O-H]+, Rule of HR True", "127.05423": "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7", "139.0542": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "140.04935": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.06982": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06973": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "165.06982": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "169.06464": "Theoretical m/z 169.064792, Mass diff 0 (0.9 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "177.0573": "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3", "178.06494": "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3", "180.08066": "Theoretical m/z 180.08078, Mass diff 0 (-0.67 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06464": "Theoretical m/z 181.064798, Mass diff 0 (0.87 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08025": "Theoretical m/z 183.080448, Mass diff 0 (1.08 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "190.06497": "Theoretical m/z 190.062994, Mass diff -0.003 (0 ppm), Formula C11H10O3", "197.05971": "Theoretical m/z 197.059701, Mass diff 0 (0.04 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06734": "Theoretical m/z 198.067526, Mass diff 0 (0.94 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "206.05997": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "208.07568": "Theoretical m/z 208.075687, Mass diff 0 (0.03 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True", "210.06744": "Theoretical m/z 210.067532, Mass diff 0 (0.44 ppm), SMILES *OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C14H14O2-4H]+, Rule of HR False", "290.15393": "Theoretical m/z 290.154489, Mass diff 0 (0 ppm), Formula C20H20NO", "304.16953": "Theoretical m/z 304.170139, Mass diff 0 (0 ppm), Formula C21H22NO", "334.14356": "Theoretical m/z 334.143757, Mass diff 0 (0.59 ppm), SMILES *C1(C)C(C(=O)OC(C#N)C=2C=CC=C(OC=3C=CC=CC3)C2)C1(C)C, Annotation [C21H21NO3-H]+, Rule of HR True", "349.16678": "Theoretical m/z 349.167237, Mass diff 0 (1.31 ppm), SMILES N#CC(OC(=O)C1C(C)(C)C1(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C22H23NO3]+, Rule of HR False"}, "num_peaks": "69", "compound_name": "Fenpropathrin", "retention_time": null, "retention_index": 2481.2, "precursor_mz": 349.16678, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02606, 21733.0], [76.03074, 29588.0], [77.03857, 105064.0], [78.04642, 27807.0], [79.05424, 69907.0], [81.06988, 63172.0], [83.04913, 171589.0], [84.09336, 60414.0], [88.03075, 28879.0], [89.03857, 32140.0], [91.05426, 46676.0], [93.06992, 20062.0], [94.04134, 21484.0], [95.08555, 196618.0], [97.1012, 651080.0], [98.10455, 46424.0], [103.04164, 30056.0], [109.06481, 20103.0], [114.03384, 84286.0], [115.05422, 147127.0], [116.04945, 105405.0], [123.0804, 87746.0], [125.09609, 349595.0], [126.0994, 27717.0], [127.05423, 26839.0], [139.0542, 55523.0], [140.04935, 33649.0], [141.06982, 234500.0], [142.07312, 31073.0], [151.02402, 50197.0], [152.06195, 372541.0], [153.06973, 218476.0], [154.07329, 44228.0], [155.0603, 40137.0], [165.06982, 21401.0], [167.05533, 74360.0], [168.05702, 57491.0], [169.06464, 131102.0], [170.06793, 20079.0], [177.0573, 21624.0], [178.06494, 48570.0], [179.06027, 46954.0], [180.08066, 340758.0], [181.06464, 1984242.0], [182.06801, 282913.0], [183.08025, 39950.0], [190.06497, 31057.0], [197.05971, 37224.0], [198.06734, 23097.0], [206.05997, 122488.0], [207.03224, 40348.0], [207.06775, 61437.0], [208.07568, 119643.0], [209.08347, 322968.0], [210.06744, 257220.0], [211.06042, 41834.0], [219.0679, 42983.0], [225.04282, 93236.0], [227.02205, 36968.0], [239.09485, 76553.0], [247.09908, 23685.0], [265.0733, 507390.0], [266.07654, 85455.0], [290.15393, 29532.0], [299.06155, 100278.0], [304.16953, 40606.0], [334.14356, 86672.0], [349.16678, 32043.0], [359.02826, 32863.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H26O3", "inchikey": "SBNFWQZLDJGRLK-SFTDATJTSA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"71.08557": "Theoretical m/z 71.085524, Mass diff 0 (0.65 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10+H]+, Rule of HR True", "74.01511": "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04645": "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06201": "Theoretical m/z 80.062054, Mass diff 0 (0.55 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-4H]+, Rule of HR False", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08548": "Theoretical m/z 83.085529, Mass diff 0 (0.59 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True", "85.10121": "Theoretical m/z 85.101179, Mass diff 0 (0.36 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12+H]+, Rule of HR True", "89.03856": "Theoretical m/z 89.038575, Mass diff 0 (0.17 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True", "90.04649": "Theoretical m/z 90.046401, Mass diff 0 (0.99 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-2H]+, Rule of HR False", "91.05427": "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "93.06995": "Theoretical m/z 93.069876, Mass diff 0 (0.8 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8+H]+, Rule of HR True", "94.04136": "Theoretical m/z 94.041313, Mass diff 0 (0.5 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "97.10124": "Theoretical m/z 97.101177, Mass diff 0 (0.65 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True", "105.06994": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08556": "Theoretical m/z 107.085527, Mass diff 0 (0.31 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.10121": "Theoretical m/z 109.101175, Mass diff 0 (0.32 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.062": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06989": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "121.06476": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.1168": "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "127.05409": "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7", "128.06204": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06984": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08556": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "139.05412": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06985": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.06485": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "153.06979": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08546": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "165.06982": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "169.06473": "Theoretical m/z 169.064792, Mass diff 0 (0.37 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "181.06467": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "182.07252": "Theoretical m/z 182.072623, Mass diff 0 (0.56 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False", "183.08037": "Theoretical m/z 183.080448, Mass diff 0 (0.42 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.05969": "Theoretical m/z 197.060255, Mass diff 0 (0 ppm), Formula C13H9O2", "235.11165": "Theoretical m/z 235.11229, Mass diff 0 (0 ppm), Formula C17H15O"}, "num_peaks": "62", "compound_name": "cis-Phenothrin", "retention_time": null, "retention_index": 2517.1, "precursor_mz": 344.97644, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[71.08557, 2068.0], [73.04684, 3255.0], [74.01511, 2771.0], [77.03858, 17028.0], [78.04645, 6383.0], [79.05424, 34612.0], [80.06201, 2646.0], [81.06992, 139601.0], [82.07329, 10900.0], [83.08548, 4451.0], [85.10121, 3210.0], [89.03856, 20323.0], [90.04649, 3300.0], [91.05427, 21053.0], [93.06995, 12634.0], [94.04136, 2226.0], [95.08556, 28649.0], [97.10124, 3940.0], [105.06994, 10218.0], [107.08556, 8615.0], [109.10121, 5332.0], [115.05421, 24369.0], [116.062, 4087.0], [117.06989, 2007.0], [121.06476, 16522.0], [123.1168, 159763.0], [124.12017, 20311.0], [127.05409, 2537.0], [128.06204, 13877.0], [129.06984, 9809.0], [131.08556, 2872.0], [139.05412, 6769.0], [141.06985, 13690.0], [142.07776, 3222.0], [145.06485, 3199.0], [147.06561, 2715.0], [152.06195, 14319.0], [153.06979, 47488.0], [154.07768, 19145.0], [155.08546, 29344.0], [156.08885, 7023.0], [164.06192, 2460.0], [165.06982, 39600.0], [166.07314, 7208.0], [168.05693, 45313.0], [169.06473, 11368.0], [181.06467, 22646.0], [182.07252, 15465.0], [183.08037, 191193.0], [184.08824, 50440.0], [185.09148, 5285.0], [191.00078, 2084.0], [193.04996, 3269.0], [197.05969, 2005.0], [207.03229, 4256.0], [226.04187, 8326.0], [235.11165, 2640.0], [252.07819, 2175.0], [266.99912, 2135.0], [281.05112, 2430.0], [299.06162, 2428.0], [355.0697, 6142.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H26O3", "inchikey": "SBNFWQZLDJGRLK-UHFFFAOYSA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04643": "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "89.03859": "Theoretical m/z 89.038575, Mass diff 0 (0.16 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True", "90.04642": "Theoretical m/z 90.046401, Mass diff 0 (0.22 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-2H]+, Rule of HR False", "91.05425": "Theoretical m/z 91.054226, Mass diff 0 (0.27 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "92.06212": "Theoretical m/z 92.062051, Mass diff 0 (0.75 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8]+, Rule of HR False", "93.06994": "Theoretical m/z 93.069876, Mass diff 0 (0.69 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8+H]+, Rule of HR True", "95.08554": "Theoretical m/z 95.085527, Mass diff 0 (0.14 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "97.10126": "Theoretical m/z 97.101177, Mass diff 0 (0.86 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True", "103.05421": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06992": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08554": "Theoretical m/z 107.085527, Mass diff 0 (0.12 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.1012": "Theoretical m/z 109.101175, Mass diff 0 (0.23 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "121.10118": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.1168": "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "127.05424": "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7", "128.06203": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06982": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "139.05417": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06985": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.06483": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "153.06978": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08539": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "157.10109": "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13", "165.06981": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "169.06468": "Theoretical m/z 169.064792, Mass diff 0 (0.66 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "181.06467": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "182.0726": "Theoretical m/z 182.072623, Mass diff 0 (0.12 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False", "183.08034": "Theoretical m/z 183.080448, Mass diff 0 (0.59 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.05942": "Theoretical m/z 197.060255, Mass diff 0 (0 ppm), Formula C13H9O2", "198.06747": "Theoretical m/z 198.067526, Mass diff 0 (0.28 ppm), SMILES *OCC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False"}, "num_peaks": "55", "compound_name": "trans-Phenothrin", "retention_time": null, "retention_index": 2532.4, "precursor_mz": 344.97592, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.04681, 13420.0], [77.03858, 52518.0], [78.04643, 28011.0], [79.05424, 189951.0], [80.05762, 13406.0], [81.0699, 671296.0], [82.07324, 50495.0], [89.03859, 85456.0], [90.04642, 15755.0], [91.05425, 99517.0], [92.06212, 10222.0], [93.06994, 30829.0], [95.08554, 142619.0], [97.10126, 8682.0], [103.05421, 10791.0], [105.06992, 48131.0], [107.08554, 43491.0], [109.1012, 17047.0], [115.05424, 89082.0], [116.05759, 19074.0], [121.10118, 71248.0], [122.10449, 9420.0], [123.1168, 858460.0], [124.12022, 93773.0], [127.05424, 11767.0], [128.06203, 76050.0], [129.06982, 53668.0], [139.05417, 29552.0], [141.06985, 61809.0], [142.07764, 15454.0], [145.06483, 15527.0], [149.04478, 19722.0], [152.06195, 54945.0], [153.06978, 212194.0], [154.07761, 86475.0], [155.08539, 129738.0], [156.09328, 29425.0], [157.10109, 10623.0], [164.06201, 17449.0], [165.06981, 177375.0], [166.07312, 30136.0], [168.0569, 209911.0], [169.06468, 60402.0], [181.06467, 122415.0], [182.0726, 53973.0], [183.08034, 808940.0], [184.08366, 223484.0], [185.09157, 14542.0], [193.07591, 14464.0], [197.05942, 16694.0], [198.06747, 8806.0], [209.01154, 9507.0], [225.04285, 10057.0], [227.02208, 10678.0], [252.07805, 12081.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C24H25NO3", "inchikey": "FJDPATXIBIBRIM-UHFFFAOYSA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"76.0308": "Theoretical m/z 76.030753, Mass diff 0 (0.62 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04642": "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.04915": "Theoretical m/z 83.049142, Mass diff 0 (0.09 ppm), SMILES *C(=O)C(*)C(*)(C)C, Annotation [C5H10O-3H]+, Rule of HR True", "88.03082": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06207": "Theoretical m/z 92.062052, Mass diff 0 (0.2 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-6H]+, Rule of HR False", "93.06992": "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True", "94.04136": "Theoretical m/z 94.041313, Mass diff 0 (0.5 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "97.06485": "Theoretical m/z 97.064789, Mass diff 0 (0.63 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True", "97.10121": "Theoretical m/z 97.101177, Mass diff 0 (0.34 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True", "103.05417": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06989": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08554": "Theoretical m/z 107.085527, Mass diff 0 (0.12 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.10122": "Theoretical m/z 109.101175, Mass diff 0 (0.42 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "111.04412": "Theoretical m/z 111.044053, Mass diff 0 (0.6 ppm), SMILES *OC(=O)C1C(*)C1(C)C, Annotation [C6H10O2-3H]+, Rule of HR True", "114.03388": "Theoretical m/z 114.033822, Mass diff 0 (0.51 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04941": "Theoretical m/z 116.049472, Mass diff 0 (0.54 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.10117": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11679": "Theoretical m/z 123.116825, Mass diff 0 (0.28 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "139.05421": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "139.11174": "Theoretical m/z 139.111738, Mass diff 0 (0.01 ppm), SMILES *C(=CC1C(C(*)=O)C1(C)C)C, Annotation [C9H14O+H]+, Rule of HR True", "140.04938": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.06981": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "149.09592": "Theoretical m/z 149.09664, Mass diff 0 (0 ppm), Formula C10H13O", "153.06972": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.0854": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "165.06978": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.10655": "Theoretical m/z 167.106662, Mass diff 0 (0.67 ppm), SMILES *OC(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O2-H]+, Rule of HR True", "169.0647": "Theoretical m/z 169.064792, Mass diff 0 (0.55 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "177.05734": "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3", "178.07764": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "180.08072": "Theoretical m/z 180.08078, Mass diff 0 (-0.33 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "190.06493": "Theoretical m/z 190.062994, Mass diff -0.002 (0 ppm), Formula C11H10O3", "197.05975": "Theoretical m/z 197.059701, Mass diff 0 (0.25 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06735": "Theoretical m/z 198.067526, Mass diff 0 (0.89 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "206.06003": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "252.07782": "Theoretical m/z 252.078106, Mass diff 0 (1.14 ppm), SMILES *C(*)C(=O)OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C16H16O3-4H]+, Rule of HR False"}, "num_peaks": "69", "compound_name": "cis-Cyphenothrin", "retention_time": null, "retention_index": 2652.8, "precursor_mz": 375.18237, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[76.0308, 4979.0], [77.03858, 42402.0], [78.04642, 8623.0], [79.05424, 98211.0], [80.0576, 11842.0], [81.0699, 373502.0], [82.07323, 20638.0], [83.04915, 9802.0], [88.03082, 3963.0], [89.03857, 5668.0], [91.05426, 45265.0], [92.06207, 4737.0], [93.06992, 40490.0], [94.04136, 6308.0], [95.08556, 86727.0], [96.08891, 8937.0], [97.06485, 11502.0], [97.10121, 13769.0], [103.05417, 4774.0], [105.06989, 23485.0], [107.08554, 19232.0], [109.10122, 12700.0], [111.04412, 4320.0], [114.03388, 14935.0], [115.05422, 30482.0], [116.04941, 10578.0], [119.08559, 5121.0], [121.10117, 99111.0], [122.10449, 10491.0], [123.11679, 378371.0], [124.12021, 39539.0], [126.04621, 3840.0], [139.05421, 13615.0], [139.11174, 22582.0], [140.04938, 5227.0], [141.06981, 30149.0], [142.07314, 6038.0], [149.09592, 5489.0], [151.02406, 13523.0], [152.06197, 84833.0], [153.06972, 47916.0], [154.07307, 9579.0], [155.06023, 7438.0], [155.0854, 7302.0], [165.06978, 4995.0], [167.05531, 23188.0], [167.10655, 23884.0], [168.05695, 20042.0], [169.0647, 25870.0], [170.06805, 3908.0], [177.05734, 4641.0], [178.07764, 9313.0], [179.0603, 5629.0], [180.08072, 42508.0], [181.06468, 253709.0], [182.06807, 37325.0], [190.06493, 6970.0], [197.05975, 11441.0], [198.06735, 4936.0], [206.06003, 26244.0], [207.03218, 16884.0], [207.06807, 15919.0], [208.03154, 8365.0], [209.08353, 41255.0], [210.08673, 6747.0], [211.0605, 5062.0], [226.04187, 4267.0], [252.07782, 10732.0], [299.06155, 4258.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C24H25NO3", "inchikey": "FJDPATXIBIBRIM-QFMSAKRMSA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03859": "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04643": "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08556": "Theoretical m/z 83.085529, Mass diff 0 (0.37 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True", "87.04401": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "88.03074": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06995": "Theoretical m/z 93.069877, Mass diff 0 (0.79 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True", "94.04137": "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "97.1012": "Theoretical m/z 97.101177, Mass diff 0 (0.24 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True", "103.0542": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06992": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08553": "Theoretical m/z 107.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.10126": "Theoretical m/z 109.101175, Mass diff 0 (0.78 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "114.0338": "Theoretical m/z 114.033822, Mass diff 0 (0.2 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04938": "Theoretical m/z 116.049472, Mass diff 0 (0.8 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "119.0855": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.06481": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "121.10118": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11681": "Theoretical m/z 123.116825, Mass diff 0 (0.12 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "127.05429": "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7", "139.05426": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "139.11171": "Theoretical m/z 139.111738, Mass diff 0 (0.2 ppm), SMILES *C(=CC1C(C(*)=O)C1(C)C)C, Annotation [C9H14O+H]+, Rule of HR True", "140.04938": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.06984": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "149.09604": "Theoretical m/z 149.09664, Mass diff 0 (0 ppm), Formula C10H13O", "153.06979": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08548": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "167.10664": "Theoretical m/z 167.106662, Mass diff 0 (0.13 ppm), SMILES *OC(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O2-H]+, Rule of HR True", "169.06467": "Theoretical m/z 169.064792, Mass diff 0 (0.72 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "178.0649": "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3", "179.08545": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "180.08069": "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08026": "Theoretical m/z 183.080448, Mass diff 0 (1.03 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "190.06496": "Theoretical m/z 190.062994, Mass diff -0.003 (0 ppm), Formula C11H10O3", "197.05975": "Theoretical m/z 197.059701, Mass diff 0 (0.25 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06731": "Theoretical m/z 198.067526, Mass diff 0 (1.09 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "206.05997": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.10205": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "252.07788": "Theoretical m/z 252.078106, Mass diff 0 (0.9 ppm), SMILES *C(*)C(=O)OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C16H16O3-4H]+, Rule of HR False"}, "num_peaks": "64", "compound_name": "trans-Cyphenothrin", "retention_time": null, "retention_index": 2656.7, "precursor_mz": 365.31995, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02611, 4378.0], [77.03859, 35509.0], [78.04643, 4554.0], [79.05425, 78019.0], [80.05759, 7270.0], [81.06992, 305071.0], [82.07324, 21961.0], [83.08556, 8374.0], [87.04401, 3452.0], [88.03074, 5432.0], [91.05428, 38140.0], [93.06995, 32349.0], [94.04137, 4757.0], [95.08556, 70935.0], [96.08889, 3834.0], [97.1012, 10088.0], [103.0542, 5766.0], [105.06992, 18854.0], [107.08553, 14383.0], [109.10126, 8980.0], [114.0338, 14910.0], [115.05424, 25587.0], [116.04938, 10372.0], [119.0855, 5175.0], [121.06481, 4597.0], [121.10118, 81102.0], [122.10458, 8481.0], [123.11681, 320912.0], [124.12022, 32617.0], [127.05429, 3815.0], [139.05426, 10204.0], [139.11171, 20968.0], [140.04938, 5273.0], [141.06984, 25699.0], [149.04482, 6578.0], [149.09604, 4960.0], [151.02403, 9407.0], [152.06198, 71352.0], [153.06979, 33407.0], [154.07314, 6561.0], [155.08548, 6155.0], [167.05533, 20198.0], [167.10664, 16279.0], [168.05704, 14904.0], [169.06467, 21256.0], [178.0649, 6974.0], [179.08545, 8206.0], [180.08069, 34821.0], [181.06468, 207550.0], [182.06816, 29384.0], [183.08026, 5955.0], [190.06496, 5926.0], [197.05975, 7559.0], [198.06731, 3217.0], [206.05997, 20629.0], [207.0323, 12998.0], [207.10205, 11773.0], [208.03143, 7608.0], [209.08356, 33809.0], [210.08681, 4434.0], [223.06329, 3229.0], [228.02113, 3623.0], [252.07788, 8357.0], [355.06982, 6181.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C26H23F2NO4", "inchikey": "GBIHOLCMZGAKNG-UHFFFAOYSA-N", "smiles": "CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03861": "Theoretical m/z 77.038578, Mass diff 0 (0.42 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04647": "Theoretical m/z 78.046403, Mass diff 0 (0.86 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "79.05428": "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True", "89.03862": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04646": "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6", "91.05431": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "94.0414": "Theoretical m/z 94.041313, Mass diff 0 (0.92 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.04922": "Theoretical m/z 95.049141, Mass diff 0 (0.83 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "103.05429": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06999": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.04141": "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O", "107.0492": "Theoretical m/z 107.049141, Mass diff 0 (0.55 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "114.03388": "Theoretical m/z 114.033822, Mass diff 0 (0.51 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05429": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04954": "Theoretical m/z 116.049472, Mass diff 0 (0.58 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "117.06991": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08565": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.06486": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.04408": "Theoretical m/z 123.044604, Mass diff 0 (0 ppm), Formula C7H7O2", "128.06209": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06988": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08559": "Theoretical m/z 131.085519, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1)C(*)C(C)C, Annotation [C10H14-3H]+, Rule of HR True", "132.04445": "Theoretical m/z 132.044391, Mass diff 0 (0.44 ppm), SMILES *OC(C#N)C=1C=CC=C(*)C1, Annotation [C8H7NO-H]+, Rule of HR True", "133.06486": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "134.07266": "Theoretical m/z 134.073165, Mass diff 0 (0 ppm), Formula C9H10O", "139.0542": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06993": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.06477": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "153.06985": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "157.04596": "Theoretical m/z 157.045948, Mass diff 0 (0.08 ppm), SMILES *C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C8H8F2O-H]+, Rule of HR True", "169.06476": "Theoretical m/z 169.064792, Mass diff 0 (0.19 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "171.06155": "Theoretical m/z 171.062146, Mass diff 0 (0 ppm), Formula C9H9F2O", "173.04094": "Theoretical m/z 173.041411, Mass diff 0 (0 ppm), Formula C8H7F2O2", "178.06508": "Theoretical m/z 178.062994, Mass diff -0.003 (0 ppm), Formula C10H10O3", "180.08073": "Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06477": "Theoretical m/z 181.064798, Mass diff 0 (0.15 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08055": "Theoretical m/z 183.080448, Mass diff 0 (0.56 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.05983": "Theoretical m/z 197.059701, Mass diff 0 (0.65 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06772": "Theoretical m/z 198.067526, Mass diff 0 (0.98 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "199.0929": "Theoretical m/z 199.092899, Mass diff 0 (0.01 ppm), SMILES *C(C1=CC=C(OC(F)F)C=C1)C(C)C, Annotation [C11H14F2O-H]+, Rule of HR True", "201.03586": "Theoretical m/z 201.035785, Mass diff 0 (0.37 ppm), SMILES *OC(=O)C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C9H8F2O3-H]+, Rule of HR True", "206.06018": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.06795": "Theoretical m/z 207.067862, Mass diff 0 (0.42 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-2H]+, Rule of HR False", "208.07593": "Theoretical m/z 208.075687, Mass diff 0 (1.17 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True", "209.08366": "Theoretical m/z 209.083512, Mass diff 0 (0.71 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "451.1593": "Theoretical m/z 451.158967, Mass diff 0 (0.74 ppm), SMILES N#CC(OC(=O)C(C1=CC=C(OC(F)F)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C26H23F2NO4]+, Rule of HR False"}, "num_peaks": "73", "compound_name": "Flucythrinate_isomer1", "retention_time": null, "retention_index": 2833.7, "precursor_mz": 451.1593, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03861, 47578.0], [78.04647, 12606.0], [79.05428, 17752.0], [89.03862, 21908.0], [90.04646, 22093.0], [91.05431, 44702.0], [94.0414, 14884.0], [95.04922, 24032.0], [103.05429, 10637.0], [105.06999, 17936.0], [106.04141, 8249.0], [107.0492, 208568.0], [108.0525, 24633.0], [114.03388, 15984.0], [115.05429, 52515.0], [116.04954, 20987.0], [117.06991, 17562.0], [119.08565, 9800.0], [121.06486, 18386.0], [123.04408, 11835.0], [127.03095, 33413.0], [128.06209, 7807.0], [129.06988, 13217.0], [131.08559, 13625.0], [132.04445, 9814.0], [133.06486, 25170.0], [134.07266, 8643.0], [139.0542, 13285.0], [141.06993, 43487.0], [142.07774, 9875.0], [145.06477, 7872.0], [149.04489, 16185.0], [151.02416, 15217.0], [152.06204, 84996.0], [153.06985, 50974.0], [154.07765, 14273.0], [155.06035, 11997.0], [156.03812, 24124.0], [157.04596, 741528.0], [158.04932, 68372.0], [163.00771, 22953.0], [165.00484, 11601.0], [167.05547, 9069.0], [168.05705, 23979.0], [169.06476, 25196.0], [171.06155, 59081.0], [173.04094, 41608.0], [178.06508, 14396.0], [180.08073, 59033.0], [181.06477, 339918.0], [182.06821, 48509.0], [183.08055, 14893.0], [184.03307, 141135.0], [185.03645, 13253.0], [190.06508, 8658.0], [197.05983, 29711.0], [198.06772, 12695.0], [199.0929, 314386.0], [200.09628, 40481.0], [201.03586, 19271.0], [202.0388, 8323.0], [206.06018, 26498.0], [207.03235, 15731.0], [207.06795, 15243.0], [208.07593, 20273.0], [209.01166, 71986.0], [209.08366, 64899.0], [210.08688, 10189.0], [210.99083, 7675.0], [225.04298, 244372.0], [225.07846, 244219.0], [226.04186, 47316.0], [451.1593, 18375.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C26H23F2NO4", "inchikey": "GBIHOLCMZGAKNG-UHFFFAOYSA-N", "smiles": "CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"75.02608": "Theoretical m/z 75.024618, Mass diff -0.002 (0 ppm), Formula C3H4FO", "78.04642": "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "90.04644": "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6", "92.06208": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "95.04919": "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "95.08556": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "103.05427": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06992": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04916": "Theoretical m/z 107.049141, Mass diff 0 (0.18 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "114.03386": "Theoretical m/z 114.033822, Mass diff 0 (0.33 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06983": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.06478": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "128.06198": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "133.06477": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "134.03618": "Theoretical m/z 134.036779, Mass diff 0 (0 ppm), Formula C8H6O2", "141.06984": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.10106": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "153.06979": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08554": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "157.04588": "Theoretical m/z 157.045948, Mass diff 0 (0.43 ppm), SMILES *C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C8H8F2O-H]+, Rule of HR True", "169.03459": "Theoretical m/z 169.03124, Mass diff -0.004 (0 ppm), Formula C5H7F2O4", "169.06462": "Theoretical m/z 169.064792, Mass diff 0 (1.02 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "171.06145": "Theoretical m/z 171.062146, Mass diff 0 (0 ppm), Formula C9H9F2O", "173.04086": "Theoretical m/z 173.041411, Mass diff 0 (0 ppm), Formula C8H7F2O2", "180.08067": "Theoretical m/z 180.08078, Mass diff 0 (-0.61 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06467": "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08017": "Theoretical m/z 183.080448, Mass diff 0 (1.52 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.05974": "Theoretical m/z 197.059701, Mass diff 0 (0.2 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "199.0928": "Theoretical m/z 199.092899, Mass diff 0 (0.5 ppm), SMILES *C(C1=CC=C(OC(F)F)C=C1)C(C)C, Annotation [C11H14F2O-H]+, Rule of HR True", "201.03571": "Theoretical m/z 201.035785, Mass diff 0 (0.37 ppm), SMILES *OC(=O)C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C9H8F2O3-H]+, Rule of HR True", "206.06012": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.10191": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "209.08356": "Theoretical m/z 209.083512, Mass diff 0 (0.23 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "283.03043": "Theoretical m/z 283.035932, Mass diff 0.005 (0 ppm), Formula C20H5F2", "285.00973": "Theoretical m/z 285.014053, Mass diff 0.004 (0 ppm), Formula C22H2F", "299.06162": "Theoretical m/z 299.067232, Mass diff 0.005 (0 ppm), Formula C21H9F2"}, "num_peaks": "61", "compound_name": "Flucythrinate_isomer2", "retention_time": null, "retention_index": 2862.3, "precursor_mz": 451.15881, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02608, 9835.0], [78.04642, 11877.0], [90.04644, 11871.0], [92.06208, 7175.0], [95.04919, 16920.0], [95.08556, 19345.0], [103.05427, 8719.0], [105.06992, 6626.0], [107.04916, 145936.0], [108.05249, 18718.0], [114.03386, 12011.0], [115.05424, 36857.0], [117.06983, 10023.0], [119.08559, 7378.0], [121.06478, 13114.0], [128.06198, 6557.0], [133.06477, 21167.0], [134.03618, 6817.0], [141.06984, 26395.0], [145.10106, 8976.0], [151.02406, 7548.0], [152.06195, 11820.0], [153.06979, 34890.0], [154.07327, 8230.0], [155.08554, 9240.0], [156.0379, 21817.0], [157.04588, 548015.0], [158.04922, 48818.0], [168.05705, 12295.0], [169.03459, 8562.0], [169.06462, 22589.0], [171.06145, 38776.0], [173.04086, 17505.0], [178.07767, 7732.0], [180.08067, 27264.0], [181.06467, 183257.0], [182.06808, 17540.0], [183.08017, 12481.0], [184.03294, 90567.0], [184.08815, 8372.0], [185.03638, 6447.0], [197.05974, 8016.0], [199.0928, 214037.0], [200.09621, 18311.0], [201.03571, 30565.0], [206.06012, 15284.0], [207.03229, 15547.0], [207.10191, 11469.0], [209.08356, 37763.0], [210.08676, 6151.0], [210.99084, 6629.0], [211.06044, 7976.0], [225.04286, 126499.0], [225.07837, 142583.0], [226.04186, 36572.0], [227.02212, 21444.0], [266.99918, 6939.0], [281.05106, 7481.0], [283.03043, 6404.0], [285.00973, 9335.0], [299.06162, 5597.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C25H22ClNO3", "inchikey": "NYPJDWWKZLNGGM-RPWUZVMVSA-N", "smiles": "CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04643": "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "88.03068": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03858": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04639": "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "95.08555": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "103.05421": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.0699": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "113.01526": "Theoretical m/z 113.015257, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(Cl)C=C1, Annotation [C6H5Cl+H]+, Rule of HR True", "114.03378": "Theoretical m/z 114.033822, Mass diff 0 (0.37 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06203": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06986": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "125.01525": "Theoretical m/z 125.015255, Mass diff 0 (0.04 ppm), SMILES *C(*)C1=CC=C(Cl)C=C1, Annotation [C7H7Cl-H]+, Rule of HR True", "128.06203": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06982": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08546": "Theoretical m/z 131.085519, Mass diff 0 (0.45 ppm), SMILES *C1=CC=C(C=C1)C(*)C(C)C, Annotation [C10H14-3H]+, Rule of HR True", "139.03087": "Theoretical m/z 139.031453, Mass diff 0 (0 ppm), Formula C8H8Cl", "140.04958": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.01009": "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO", "141.06985": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06975": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "165.06978": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.06209": "Theoretical m/z 167.062198, Mass diff 0 (0.65 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C(C)C, Annotation [C10H13Cl-H]+, Rule of HR True", "168.0569": "Theoretical m/z 168.056967, Mass diff 0 (0.4 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "169.06471": "Theoretical m/z 169.064792, Mass diff 0 (0.49 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "170.07259": "Theoretical m/z 170.072617, Mass diff 0 (0.16 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O]+, Rule of HR False", "171.00203": "Theoretical m/z 171.000153, Mass diff -0.002 (0 ppm), Formula C11H4Cl", "178.0649": "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3", "180.08061": "Theoretical m/z 180.08078, Mass diff 0 (-0.94 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06465": "Theoretical m/z 181.064798, Mass diff 0 (0.82 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "190.06514": "Theoretical m/z 190.062994, Mass diff -0.003 (0 ppm), Formula C11H10O3", "197.05952": "Theoretical m/z 197.059701, Mass diff 0 (0.92 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06729": "Theoretical m/z 198.067526, Mass diff 0 (1.19 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "206.06001": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "225.04283": "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl", "226.04164": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "285.00961": "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO", "419.1279": "Theoretical m/z 419.128266, Mass diff 0 (0.87 ppm), SMILES N#CC(OC(=O)C(C1=CC=C(Cl)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C25H22ClNO3]+, Rule of HR False"}, "num_peaks": "65", "compound_name": "cis-Fenvalerate", "retention_time": null, "retention_index": 2945.0, "precursor_mz": 419.1279, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02608, 14592.0], [77.03857, 59264.0], [78.04643, 17589.0], [79.05424, 12359.0], [88.03068, 11536.0], [89.03858, 111874.0], [90.04639, 17455.0], [91.05426, 37782.0], [95.08555, 16786.0], [103.05421, 34196.0], [105.0699, 13386.0], [113.01526, 26712.0], [114.03378, 33206.0], [115.05422, 155035.0], [116.06203, 64961.0], [117.06986, 40815.0], [124.00746, 61833.0], [125.01525, 1120647.0], [126.01859, 112807.0], [127.01228, 363147.0], [128.06203, 41546.0], [129.06982, 15483.0], [131.08546, 12477.0], [139.03087, 90597.0], [140.04958, 12352.0], [141.01009, 65617.0], [141.06985, 132381.0], [143.00719, 13904.0], [147.03142, 35364.0], [151.02403, 31766.0], [152.00226, 300698.0], [152.06195, 132072.0], [153.06975, 77394.0], [153.99933, 56006.0], [154.07773, 15741.0], [155.0602, 16457.0], [165.06978, 15733.0], [167.06209, 205940.0], [168.0569, 58484.0], [169.03464, 41486.0], [169.06471, 162993.0], [170.0126, 11503.0], [170.07259, 35482.0], [171.00203, 11332.0], [178.0649, 17341.0], [179.06042, 13127.0], [180.08061, 85110.0], [181.06465, 479338.0], [182.06808, 69678.0], [190.06514, 11516.0], [197.05952, 60943.0], [198.06729, 29730.0], [206.06001, 44585.0], [207.03223, 29534.0], [207.06813, 23357.0], [208.03139, 26373.0], [209.01155, 16664.0], [209.08351, 115820.0], [210.08673, 22656.0], [223.06335, 12484.0], [225.04283, 602857.0], [225.07832, 590504.0], [226.04164, 90837.0], [285.00961, 12327.0], [419.1279, 30668.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C25H22ClNO3", "inchikey": "NYPJDWWKZLNGGM-UHFFFAOYSA-N", "smiles": "CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"71.08554": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06208": "Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08556": "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11", "87.04416": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "88.03076": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03856": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06995": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04134": "Theoretical m/z 94.041313, Mass diff 0 (0.29 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08552": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "96.0934": "Theoretical m/z 96.0939, Mass diff 0 (0 ppm), Formula C7H12", "102.04642": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05428": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06204": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06993": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "109.10121": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "114.03381": "Theoretical m/z 114.033822, Mass diff 0 (0.11 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06208": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06985": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "121.06476": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "125.01526": "Theoretical m/z 125.015255, Mass diff 0 (0.04 ppm), SMILES *C(*)C1=CC=C(Cl)C=C1, Annotation [C7H7Cl-H]+, Rule of HR True", "128.06198": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06985": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08563": "Theoretical m/z 131.085519, Mass diff 0 (0.85 ppm), SMILES *C1=CC=C(C=C1)C(*)C(C)C, Annotation [C10H14-3H]+, Rule of HR True", "139.03091": "Theoretical m/z 139.031453, Mass diff 0 (0 ppm), Formula C8H8Cl", "141.01016": "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO", "141.06985": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06982": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08548": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "165.06982": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.06207": "Theoretical m/z 167.062198, Mass diff 0 (0.77 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C(C)C, Annotation [C10H13Cl-H]+, Rule of HR True", "168.05696": "Theoretical m/z 168.056967, Mass diff 0 (0.04 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "179.08546": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "180.08073": "Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06467": "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.0804": "Theoretical m/z 183.080448, Mass diff 0 (0.26 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.05966": "Theoretical m/z 197.059701, Mass diff 0 (0.21 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06732": "Theoretical m/z 198.067526, Mass diff 0 (1.04 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "206.06024": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.10207": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "211.99058": "Theoretical m/z 211.990316, Mass diff -0.001 (0 ppm), Formula C12H3ClNO", "225.04283": "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl", "226.04158": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "227.0221": "Theoretical m/z 227.026368, Mass diff 0.004 (0 ppm), Formula C14H8ClO", "229.00133": "Theoretical m/z 229.005632, Mass diff 0.004 (0 ppm), Formula C13H6ClO2", "267.99817": "Theoretical m/z 267.995402, Mass diff -0.003 (0 ppm), Formula C18H3ClN", "283.03036": "Theoretical m/z 283.031453, Mass diff 0.001 (0 ppm), Formula C20H8Cl", "324.98624": "Theoretical m/z 324.984503, Mass diff -0.002 (0 ppm), Formula C24H2Cl", "341.01706": "Theoretical m/z 341.015803, Mass diff -0.002 (0 ppm), Formula C25H6Cl", "419.12869": "Theoretical m/z 419.128266, Mass diff 0 (1.01 ppm), SMILES N#CC(OC(=O)C(C1=CC=C(Cl)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C25H22ClNO3]+, Rule of HR False"}, "num_peaks": "82", "compound_name": "trans-Fenvalerate", "retention_time": null, "retention_index": 2965.3, "precursor_mz": 419.12869, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[71.08554, 7711.0], [73.04681, 10862.0], [77.03858, 16299.0], [79.05424, 8628.0], [80.06208, 3330.0], [80.91576, 3133.0], [81.06988, 3747.0], [83.08556, 3097.0], [87.04416, 3656.0], [88.03076, 3573.0], [89.03856, 28448.0], [91.05426, 16170.0], [93.06995, 3924.0], [94.04134, 13047.0], [95.08552, 3618.0], [96.0934, 3031.0], [102.04642, 3711.0], [103.05428, 5490.0], [104.06204, 3832.0], [105.06993, 7059.0], [109.10121, 3341.0], [114.03381, 7158.0], [115.05422, 19832.0], [116.06208, 20080.0], [117.06985, 12445.0], [121.06476, 6311.0], [124.00743, 14435.0], [125.01526, 302741.0], [126.01864, 26226.0], [127.01229, 74137.0], [128.06198, 12554.0], [129.06985, 6061.0], [131.08563, 7320.0], [139.03091, 26390.0], [141.01016, 18461.0], [141.06985, 36405.0], [147.06546, 8247.0], [149.04478, 6476.0], [151.024, 9991.0], [152.00227, 4231.0], [152.06195, 30126.0], [153.00325, 3032.0], [153.06982, 19135.0], [153.99933, 13681.0], [154.0777, 7049.0], [155.08548, 5171.0], [165.06982, 5298.0], [166.0733, 3468.0], [167.06207, 54223.0], [168.05696, 14804.0], [169.03462, 36311.0], [169.05924, 21108.0], [179.08546, 4064.0], [180.08073, 15938.0], [181.06467, 111029.0], [182.06819, 8898.0], [183.0804, 6012.0], [191.00081, 5435.0], [192.97998, 3358.0], [196.97513, 10079.0], [197.05966, 7276.0], [198.06732, 7332.0], [206.06024, 6273.0], [207.10207, 3838.0], [208.0313, 7578.0], [209.08366, 10678.0], [210.08675, 5559.0], [211.99058, 3792.0], [223.06364, 3465.0], [225.04283, 148599.0], [225.07834, 87530.0], [226.04158, 29587.0], [227.0221, 15595.0], [228.02106, 6429.0], [229.00133, 8917.0], [251.00397, 3618.0], [265.01971, 5738.0], [267.99817, 3123.0], [283.03036, 11754.0], [324.98624, 3642.0], [341.01706, 3741.0], [419.12869, 8535.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Br2NO3", "inchikey": "OWZREIFADZCYQD-NSHGMRRFSA-N", "smiles": "CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"76.03079": "Theoretical m/z 76.030753, Mass diff 0 (0.49 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03859": "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06211": "Theoretical m/z 80.062054, Mass diff 0 (0.7 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False", "85.1012": "Theoretical m/z 85.101179, Mass diff 0 (0.25 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12+H]+, Rule of HR True", "87.0441": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "89.0386": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04645": "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.0621": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06994": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04137": "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "97.1012": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "102.04642": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "104.06209": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06993": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.0414": "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O", "107.04924": "Theoretical m/z 107.049141, Mass diff 0 (0.93 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "109.1012": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "113.13238": "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17", "114.03397": "Theoretical m/z 114.033822, Mass diff 0 (1.29 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "116.062": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "120.05693": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "128.06209": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06984": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "133.10121": "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13", "134.10908": "Theoretical m/z 134.10955, Mass diff 0 (0 ppm), Formula C10H14", "135.11681": "Theoretical m/z 135.116821, Mass diff 0 (-0.08 ppm), SMILES C\\C=C\\C=C1\\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True", "139.05431": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "147.06555": "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO", "149.13249": "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17", "151.14793": "Theoretical m/z 151.148676, Mass diff 0 (0 ppm), Formula C11H19", "153.06976": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.0855": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "179.08551": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "179.96428": "Theoretical m/z 179.966016, Mass diff 0.001 (0 ppm), Formula C4H7BrNO2", "180.08067": "Theoretical m/z 180.08078, Mass diff 0 (-0.61 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.0647": "Theoretical m/z 181.064798, Mass diff 0 (0.54 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "192.00044": "Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16", "197.05959": "Theoretical m/z 197.059701, Mass diff 0 (0.56 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "197.13219": "Theoretical m/z 197.133026, Mass diff 0 (0 ppm), Formula C15H17", "197.97476": "Theoretical m/z 197.97658, Mass diff 0.001 (0 ppm), Formula C4H9BrNO3", "206.06027": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "208.03137": "Theoretical m/z 208.033701, Mass diff 0.002 (0 ppm), Formula C7H15BrNO", "213.05748": "Theoretical m/z 213.055169, Mass diff -0.003 (0 ppm), Formula C13H9O3", "215.08551": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "215.98541": "Theoretical m/z 215.984744, Mass diff -0.001 (0 ppm), Formula C14O3", "226.04184": "Theoretical m/z 226.044266, Mass diff 0.002 (0 ppm), Formula C7H17BrNO2", "230.98068": "Theoretical m/z 230.980937, Mass diff 0 (0 ppm), Formula C12H8Br", "234.9727": "Theoretical m/z 234.975852, Mass diff 0.003 (0 ppm), Formula C11H8BrO", "248.98883": "Theoretical m/z 248.991502, Mass diff 0.002 (0 ppm), Formula C12H10BrO", "250.90617": "Theoretical m/z 250.906543, Mass diff 0 (1.49 ppm), SMILES *C1C(C=C(Br)Br)C1(C)C, Annotation [C7H10Br2-H]+, Rule of HR True", "252.98344": "Theoretical m/z 252.986417, Mass diff 0.002 (0 ppm), Formula C11H10BrO2", "254.90257": "Theoretical m/z 254.902014, Mass diff -0.001 (0 ppm), Formula C6H9Br2O", "254.96288": "Theoretical m/z 254.965681, Mass diff 0.002 (0 ppm), Formula C10H8BrO3", "265.01978": "Theoretical m/z 265.022802, Mass diff 0.002 (0 ppm), Formula C13H14BrO", "266.99918": "Theoretical m/z 267.002067, Mass diff 0.002 (0 ppm), Formula C12H12BrO2", "268.97842": "Theoretical m/z 268.981331, Mass diff 0.002 (0 ppm), Formula C11H10BrO3", "270.97528": "Theoretical m/z 270.975852, Mass diff 0 (0 ppm), Formula C14H8BrO", "279.07202": "Theoretical m/z 279.074838, Mass diff 0.002 (0 ppm), Formula C15H20Br", "285.00973": "Theoretical m/z 285.012631, Mass diff 0.002 (0 ppm), Formula C12H14BrO3", "286.00916": "Theoretical m/z 286.00788, Mass diff -0.002 (0 ppm), Formula C11H13BrNO3", "287.00653": "Theoretical m/z 287.007152, Mass diff 0 (0 ppm), Formula C15H12BrO", "300.06073": "Theoretical m/z 300.059916, Mass diff -0.001 (0 ppm), Formula C13H19BrNO2", "323.00699": "Theoretical m/z 323.007152, Mass diff 0 (0 ppm), Formula C18H12BrO", "324.98645": "Theoretical m/z 324.986417, Mass diff -0.001 (0 ppm), Formula C17H10BrO2", "327.99686": "Theoretical m/z 327.997316, Mass diff 0 (0 ppm), Formula C16H11BrNO2", "339.03857": "Theoretical m/z 339.038452, Mass diff -0.001 (0 ppm), Formula C19H16BrO", "341.01767": "Theoretical m/z 341.017717, Mass diff -0.001 (0 ppm), Formula C18H14BrO2", "343.99786": "Theoretical m/z 343.99223, Mass diff -0.006 (0 ppm), Formula C16H11BrNO3", "344.97632": "Theoretical m/z 344.970094, Mass diff -0.007 (0 ppm), Formula C10H19Br2O3", "345.97668": "Theoretical m/z 345.980599, Mass diff 0.003 (0 ppm), Formula C13H18Br2N", "355.06986": "Theoretical m/z 355.069752, Mass diff -0.001 (0 ppm), Formula C20H20BrO", "387.00247": "Theoretical m/z 387.002067, Mass diff -0.001 (0 ppm), Formula C22H12BrO2", "400.98492": "Theoretical m/z 400.981331, Mass diff -0.004 (0 ppm), Formula C22H10BrO3"}, "num_peaks": "144", "compound_name": "Deltamethrin", "retention_time": null, "retention_index": 3045.5, "precursor_mz": 489.12466, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.04682, 6109.0], [74.04641, 4386.0], [74.97178, 1157.0], [76.03079, 4920.0], [77.03859, 15839.0], [79.05425, 3383.0], [79.92563, 1996.0], [80.06211, 2591.0], [80.91576, 2614.0], [81.92363, 3400.0], [85.1012, 4531.0], [87.0441, 1854.0], [88.95096, 1647.0], [89.0386, 5018.0], [89.95053, 1151.0], [90.04645, 893.0], [91.05428, 30144.0], [92.0621, 10288.0], [93.06994, 18118.0], [94.04137, 2501.0], [97.1012, 1073.0], [102.04642, 3174.0], [104.06209, 4116.0], [105.06993, 3640.0], [106.0414, 3391.0], [107.04924, 3037.0], [109.1012, 2807.0], [113.13238, 1370.0], [114.03397, 3197.0], [116.062, 3106.0], [117.01863, 3231.0], [120.05693, 1520.0], [128.06209, 3048.0], [129.06984, 2893.0], [133.01356, 2148.0], [133.10121, 2847.0], [134.10908, 971.0], [135.11681, 1928.0], [138.00792, 1124.0], [139.05431, 3624.0], [142.07771, 2077.0], [147.06555, 9190.0], [149.13249, 1731.0], [151.14793, 1058.0], [152.06206, 4040.0], [153.00334, 3192.0], [153.06976, 1741.0], [154.98259, 1623.0], [155.0855, 2016.0], [162.96991, 2227.0], [163.06074, 1642.0], [164.94897, 4087.0], [166.07318, 1655.0], [166.92834, 2539.0], [167.0554, 3177.0], [169.03461, 7625.0], [171.01392, 4434.0], [171.98817, 51678.0], [174.99394, 1043.0], [179.03442, 2660.0], [179.08551, 1281.0], [179.96428, 1900.0], [180.08067, 16942.0], [180.98013, 1804.0], [181.0647, 88628.0], [182.06799, 8941.0], [182.95955, 2271.0], [183.27495, 887.0], [184.0881, 943.0], [191.00095, 9064.0], [192.00044, 3494.0], [193.04985, 3576.0], [197.05959, 3886.0], [197.13219, 1585.0], [197.97476, 1910.0], [203.00092, 982.0], [206.06027, 4348.0], [207.03229, 40656.0], [208.03137, 5965.0], [209.0116, 5472.0], [209.08368, 2994.0], [212.06384, 4079.0], [213.00639, 2981.0], [213.05748, 1351.0], [215.08551, 1759.0], [215.98541, 2730.0], [221.08437, 4719.0], [222.08392, 2104.0], [223.02722, 1109.0], [224.02643, 1093.0], [226.04184, 8433.0], [229.00143, 10038.0], [230.98068, 1621.0], [234.9727, 1028.0], [240.0943, 1187.0], [248.98883, 1568.0], [250.90617, 6525.0], [252.90463, 24991.0], [252.98344, 2526.0], [254.90257, 8882.0], [254.96288, 1930.0], [265.01978, 5779.0], [266.01993, 3206.0], [266.99918, 13519.0], [267.0686, 2400.0], [267.99817, 4604.0], [268.97842, 5193.0], [270.97528, 2364.0], [271.02756, 1676.0], [279.07202, 2095.0], [285.00973, 1242.0], [285.07947, 5094.0], [286.00916, 2061.0], [287.00653, 2243.0], [295.10263, 1817.0], [300.06073, 4617.0], [302.05896, 985.0], [323.00699, 2381.0], [324.98645, 4040.0], [327.99686, 1275.0], [339.03857, 3477.0], [341.01767, 5920.0], [342.01788, 2554.0], [343.99786, 1644.0], [344.97632, 1961.0], [345.97668, 2638.0], [355.06986, 3949.0], [357.0657, 4465.0], [387.00247, 2777.0], [387.07144, 1639.0], [399.00595, 1401.0], [400.98492, 1093.0], [401.98511, 1228.0], [413.05759, 928.0], [415.10706, 2801.0], [416.10822, 2490.0], [429.08856, 3227.0], [430.08932, 2048.0], [431.08691, 2595.0], [432.08722, 1382.0], [447.34723, 2964.0], [475.07217, 3739.0], [475.14255, 2122.0], [504.10764, 1890.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11Cl3NO4P", "inchikey": "OTMOUPHCTWPNSL-UHFFFAOYSA-N", "smiles": "CCOP(=O)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03854": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05421": "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7", "80.97361": "Theoretical m/z 80.973606, Mass diff 0 (0.05 ppm), SMILES *OP(*)(=O)O*, Annotation [H3O3P-H]+, Rule of HR True", "87.99484": "Theoretical m/z 87.995402, Mass diff 0 (0 ppm), Formula C3H3ClN", "90.99433": "Theoretical m/z 90.99434, Mass diff 0 (0.11 ppm), SMILES *P(*)(=O)OCC, Annotation [C2H7O2P-3H]+, Rule of HR True", "91.05423": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "97.97922": "Theoretical m/z 97.979752, Mass diff 0 (0 ppm), Formula C4HClN", "98.98415": "Theoretical m/z 98.98472, Mass diff 0 (0 ppm), Formula H4O4P", "105.06988": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.94496": "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2", "109.0049": "Theoretical m/z 109.004909, Mass diff 0 (0.08 ppm), SMILES *OP(*)(=O)OCC, Annotation [C2H7O3P-H]+, Rule of HR True", "113.97414": "Theoretical m/z 113.974666, Mass diff 0 (0 ppm), Formula C4HClNO", "119.08546": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "132.94806": "Theoretical m/z 132.945924, Mass diff -0.003 (0 ppm), Formula CH3Cl2O3", "133.95584": "Theoretical m/z 133.956429, Mass diff 0 (0 ppm), Formula C4H2Cl2N", "149.95064": "Theoretical m/z 149.951168, Mass diff 0 (0 ppm), Formula C3H2ClNO2P", "151.94777": "Theoretical m/z 151.945688, Mass diff -0.003 (0 ppm), Formula C6ClNP", "160.9429": "Theoretical m/z 160.942969, Mass diff 0 (0.43 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1*, Annotation [C5H3Cl2NO-2H]+, Rule of HR False", "161.95078": "Theoretical m/z 161.950794, Mass diff 0 (0.09 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1*, Annotation [C5H3Cl2NO-H]+, Rule of HR True", "163.9478": "Theoretical m/z 163.945688, Mass diff -0.003 (0 ppm), Formula C7ClNP", "167.91679": "Theoretical m/z 167.917281, Mass diff 0 (0 ppm), Formula C3HCl2NOP", "168.92459": "Theoretical m/z 168.922426, Mass diff -0.003 (0 ppm), Formula H4Cl2O4P", "171.95169": "Theoretical m/z 171.948757, Mass diff -0.003 (0 ppm), Formula C4H5Cl3N", "177.9455": "Theoretical m/z 177.946082, Mass diff 0 (0 ppm), Formula C4H2ClNO3P", "179.91682": "Theoretical m/z 179.916904, Mass diff 0 (0.47 ppm), SMILES *C=1N=C(Cl)C(Cl)=CC1Cl, Annotation [C5H2Cl3N-H]+, Rule of HR True", "180.92459": "Theoretical m/z 180.924729, Mass diff 0 (0.77 ppm), SMILES *C=1N=C(Cl)C(Cl)=CC1Cl, Annotation [C5H2Cl3N]+, Rule of HR False", "182.92175": "Theoretical m/z 182.925189, Mass diff 0.003 (0 ppm), Formula C4HCl2O4", "189.98181": "Theoretical m/z 189.982468, Mass diff 0 (0 ppm), Formula C6H6ClNO2P", "191.97899": "Theoretical m/z 191.976988, Mass diff -0.003 (0 ppm), Formula C9H4ClNP", "196.91951": "Theoretical m/z 196.919648, Mass diff 0 (0.7 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H2Cl3NO]+, Rule of HR False", "199.92435": "Theoretical m/z 199.922366, Mass diff -0.003 (0 ppm), Formula C7HCl2NP", "201.92142": "Theoretical m/z 201.92276, Mass diff 0.001 (0 ppm), Formula C3H3Cl2NO3P", "205.93243": "Theoretical m/z 205.932931, Mass diff 0 (0 ppm), Formula C6H3Cl2NOP", "206.94031": "Theoretical m/z 206.940269, Mass diff -0.001 (0 ppm), Formula C9HClO2P", "207.92946": "Theoretical m/z 207.933325, Mass diff 0.003 (0 ppm), Formula C2H5Cl2NO4P", "208.93724": "Theoretical m/z 208.940839, Mass diff 0.003 (0 ppm), Formula C6H3Cl2O4", "209.92729": "Theoretical m/z 209.927295, Mass diff 0 (0.03 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(*)(*)=O, Annotation [C5H4Cl2NO2P-H]+, Rule of HR True", "210.99078": "Theoretical m/z 210.992698, Mass diff 0.001 (0 ppm), Formula C6H9ClO4P", "211.92448": "Theoretical m/z 211.922366, Mass diff -0.003 (0 ppm), Formula C8HCl2NP", "223.94295": "Theoretical m/z 223.943495, Mass diff 0 (0 ppm), Formula C6H5Cl2NO2P", "225.94009": "Theoretical m/z 225.938016, Mass diff -0.003 (0 ppm), Formula C9H3Cl2NP", "241.91696": "Theoretical m/z 241.917675, Mass diff 0 (0 ppm), Formula C5H3Cl2NO4P", "243.91408": "Theoretical m/z 243.912372, Mass diff -0.002 (0 ppm), Formula C9HCl3NO", "251.93748": "Theoretical m/z 251.93786, Mass diff 0 (1.51 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(*)(=O)OCC, Annotation [C7H8Cl2NO3P-3H]+, Rule of HR True", "259.88275": "Theoretical m/z 259.883228, Mass diff 0 (1.84 ppm), SMILES *OP(*)(=O)OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H3Cl3NO3P-H]+, Rule of HR True", "261.88052": "Theoretical m/z 261.878308, Mass diff -0.003 (0 ppm), Formula C8Cl3NOP", "269.94836": "Theoretical m/z 269.948413, Mass diff 0 (0.2 ppm), SMILES *OP(=O)(OC1=NC(Cl)=C(Cl)C=C1*)OCC, Annotation [C7H8Cl2NO4P-H]+, Rule of HR True", "271.94546": "Theoretical m/z 271.941302, Mass diff -0.005 (0 ppm), Formula C4H10Cl3NO4P", "277.89368": "Theoretical m/z 277.893812, Mass diff 0 (0.48 ppm), SMILES *OP(=O)(O*)OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H3Cl3NO4P+H]+, Rule of HR True", "279.89072": "Theoretical m/z 279.888873, Mass diff -0.002 (0 ppm), Formula C8H2Cl3NO2P", "287.91391": "Theoretical m/z 287.914539, Mass diff 0.001 (2.18 ppm), SMILES *P(=O)(OC1=NC(Cl)=C(Cl)C=C1Cl)OCC, Annotation [C7H7Cl3NO3P-H]+, Rule of HR True", "297.97955": "Theoretical m/z 297.979725, Mass diff 0 (0.59 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(=O)(OCC)OCC, Annotation [C9H12Cl2NO4P-H]+, Rule of HR True"}, "num_peaks": "93", "compound_name": "Chlorpyrifos oxon", "retention_time": null, "retention_index": 1968.1, "precursor_mz": 307.92197, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02606, 5795.0], [77.03854, 8689.0], [79.05421, 10229.0], [80.91576, 6251.0], [80.97361, 34554.0], [87.99484, 7710.0], [90.99433, 15903.0], [91.05423, 7956.0], [97.10118, 13163.0], [97.97922, 75207.0], [98.98415, 134531.0], [99.97622, 21345.0], [105.06988, 7870.0], [106.94496, 82884.0], [108.94201, 59882.0], [109.0049, 233500.0], [110.93906, 9710.0], [113.97414, 12154.0], [119.08546, 6909.0], [120.94204, 5589.0], [131.0855, 6320.0], [132.94806, 14900.0], [133.95584, 27539.0], [134.94505, 5844.0], [135.11684, 7455.0], [135.9529, 17775.0], [145.10114, 7791.0], [149.95064, 17171.0], [151.94777, 10507.0], [159.11674, 7871.0], [160.9429, 12961.0], [161.95078, 7424.0], [163.9478, 10746.0], [167.91679, 37317.0], [168.92459, 131890.0], [169.91383, 44483.0], [170.9216, 134959.0], [171.95169, 16125.0], [172.91875, 37535.0], [177.9455, 15520.0], [179.91682, 20829.0], [180.92459, 13340.0], [181.91373, 8671.0], [182.92175, 6792.0], [187.14789, 7921.0], [189.16356, 6040.0], [189.98181, 32077.0], [191.97899, 10723.0], [196.91951, 281194.0], [197.92316, 30739.0], [198.91653, 253516.0], [199.92435, 24542.0], [200.91356, 81410.0], [201.92142, 8257.0], [202.91087, 7596.0], [205.93243, 9174.0], [206.94031, 29286.0], [207.92946, 13213.0], [208.93724, 30536.0], [209.92729, 15647.0], [210.99078, 7417.0], [211.92448, 8101.0], [223.94295, 19304.0], [225.04277, 8244.0], [225.94009, 15950.0], [229.19476, 6663.0], [240.90929, 6439.0], [241.91696, 541866.0], [242.92032, 32488.0], [243.91408, 347865.0], [244.21399, 13134.0], [244.91745, 20500.0], [245.9111, 54352.0], [251.93748, 6728.0], [257.22623, 11696.0], [259.88275, 13548.0], [261.88052, 17356.0], [268.97821, 12675.0], [269.94836, 381008.0], [270.9516, 33395.0], [271.94546, 246556.0], [272.94907, 16751.0], [273.94244, 31812.0], [277.89368, 73737.0], [279.89072, 73106.0], [281.88782, 18790.0], [287.91391, 8471.0], [297.97955, 174921.0], [298.98257, 14997.0], [299.97653, 108395.0], [300.06042, 20068.0], [300.97998, 10650.0], [301.97369, 11266.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H19ClF3NO3", "inchikey": "ZXQYGBMAQZUVMI-GCMPRSNUSA-N", "smiles": "CC1(C)[C@@H](\\C=C(/Cl)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"75.02607": "Theoretical m/z 75.024618, Mass diff -0.002 (0 ppm), Formula C3H4FO", "77.03859": "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05426": "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "89.0386": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05427": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06997": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04917": "Theoretical m/z 95.049141, Mass diff 0 (0.31 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "109.04479": "Theoretical m/z 109.045353, Mass diff 0 (0 ppm), Formula C7H6F", "114.03384": "Theoretical m/z 114.033822, Mass diff 0 (0.15 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04951": "Theoretical m/z 116.049472, Mass diff 0 (0.32 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "127.03536": "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2", "139.05426": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.05103": "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2", "145.0258": "Theoretical m/z 145.02651, Mass diff 0 (0 ppm), Formula C7H4F3", "152.062": "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN", "153.06979": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.06026": "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl", "159.0416": "Theoretical m/z 159.044604, Mass diff 0.002 (0 ppm), Formula C10H7O2", "161.05722": "Theoretical m/z 161.05726, Mass diff 0 (0.25 ppm), SMILES *C(=CC1C(*)C1(C)C)C(F)(F)F, Annotation [C8H11F3-3H]+, Rule of HR True", "168.05693": "Theoretical m/z 168.056967, Mass diff 0 (0.22 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "169.0647": "Theoretical m/z 169.064792, Mass diff 0 (0.55 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "177.02759": "Theoretical m/z 177.027719, Mass diff 0 (0.73 ppm), SMILES *C1C(C=C(Cl)C(*)(F)F)C1(C)C, Annotation [C8H11ClF2-3H]+, Rule of HR True", "178.06508": "Theoretical m/z 178.062994, Mass diff -0.003 (0 ppm), Formula C10H10O3", "179.06032": "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl", "180.08073": "Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.0647": "Theoretical m/z 181.064798, Mass diff 0 (0.54 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08037": "Theoretical m/z 183.080448, Mass diff 0 (0.42 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.03386": "Theoretical m/z 197.033939, Mass diff 0 (0.4 ppm), SMILES *C1C(C=C(Cl)C(F)(F)F)C1(C)C, Annotation [C8H10ClF3-H]+, Rule of HR True", "206.06004": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "208.07571": "Theoretical m/z 208.075687, Mass diff 0 (0.11 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True", "225.04288": "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl", "314.07883": "Theoretical m/z 314.079274, Mass diff 0 (0 ppm), Formula C18H11F3NO"}, "num_peaks": "41", "compound_name": "lambda-Cyhalothrin", "retention_time": null, "retention_index": 2585.3, "precursor_mz": 449.1003, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02607, 21074.0], [77.03859, 83914.0], [79.05426, 26414.0], [89.0386, 23474.0], [91.05427, 104355.0], [93.06997, 21923.0], [95.04917, 29882.0], [109.04479, 23297.0], [114.03384, 26572.0], [115.05424, 106324.0], [116.04951, 47140.0], [127.03536, 34574.0], [139.05426, 41828.0], [141.05103, 964333.0], [145.0258, 25674.0], [151.02406, 30861.0], [152.062, 254284.0], [153.06979, 169294.0], [154.07324, 23030.0], [155.06026, 22386.0], [159.0416, 34850.0], [161.05722, 300326.0], [168.05693, 68358.0], [169.0647, 105447.0], [177.02759, 26019.0], [178.06508, 33451.0], [179.06032, 35785.0], [180.08073, 329106.0], [181.0647, 2081925.0], [182.06804, 271768.0], [183.08037, 39087.0], [197.03386, 577028.0], [198.03719, 75738.0], [199.03093, 162571.0], [206.06004, 49001.0], [207.06796, 63048.0], [208.07571, 122351.0], [209.08357, 274066.0], [210.08684, 63100.0], [225.04288, 61505.0], [314.07883, 29814.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H14ClF7O2", "inchikey": "ZFHGXWPMULPQSE-WTKPLQERSA-N", "smiles": "CC1=C(F)C(F)=C(COC(=O)C2C(\\C=C(/Cl)C(F)(F)F)C2(C)C)C(F)=C1F", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03858": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "87.02296": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "91.05427": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06993": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "101.01977": "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2", "107.02916": "Theoretical m/z 107.029703, Mass diff 0 (0 ppm), Formula C7H4F", "125.01978": "Theoretical m/z 125.020282, Mass diff 0 (0 ppm), Formula C7H3F2", "127.03537": "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2", "137.01971": "Theoretical m/z 137.020282, Mass diff 0 (0 ppm), Formula C8H3F2", "141.051": "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2", "143.01024": "Theoretical m/z 143.010309, Mass diff 0 (0.48 ppm), SMILES *C=1C(F)=C(*)C(=C(F)C1F)C, Annotation [C7H5F3-3H]+, Rule of HR True", "145.02589": "Theoretical m/z 145.025959, Mass diff 0 (0.47 ppm), SMILES *C=1C(F)=C(*)C(=C(F)C1F)C, Annotation [C7H5F3-H]+, Rule of HR True", "157.02585": "Theoretical m/z 157.025964, Mass diff 0 (0.73 ppm), SMILES *C=1C(F)=C(C(F)=C(F)C1C)C*, Annotation [C8H7F3-3H]+, Rule of HR True", "159.04155": "Theoretical m/z 159.041614, Mass diff 0 (0.4 ppm), SMILES *C=1C(F)=C(C(F)=C(F)C1C)C*, Annotation [C8H7F3-H]+, Rule of HR True", "161.05719": "Theoretical m/z 161.05726, Mass diff 0 (0.43 ppm), SMILES *C(=CC1C(*)C1(C)C)C(F)(F)F, Annotation [C8H11F3-3H]+, Rule of HR True", "163.01645": "Theoretical m/z 163.016544, Mass diff 0 (0.58 ppm), SMILES *C=1C(F)=C(F)C(=C(F)C1F)C, Annotation [C7H4F4-H]+, Rule of HR True", "177.03206": "Theoretical m/z 177.032184, Mass diff 0 (0.7 ppm), SMILES *CC1=C(F)C(F)=C(C(F)=C1F)C, Annotation [C8H6F4-H]+, Rule of HR True", "191.01131": "Theoretical m/z 191.012003, Mass diff 0 (0 ppm), Formula C8H3F4O", "197.03381": "Theoretical m/z 197.033939, Mass diff 0 (0.65 ppm), SMILES *C1C(C=C(Cl)C(F)(F)F)C1(C)C, Annotation [C8H10ClF3-H]+, Rule of HR True", "199.03088": "Theoretical m/z 199.031453, Mass diff 0 (0 ppm), Formula C13H8Cl"}, "num_peaks": "26", "compound_name": "Tefluthrin", "retention_time": null, "retention_index": 1811.8, "precursor_mz": 383.08758, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03858, 280385.0], [87.02296, 197477.0], [91.05427, 592372.0], [93.06993, 244846.0], [101.01977, 347618.0], [107.02916, 336119.0], [125.01978, 262532.0], [127.03537, 2989056.0], [128.03871, 229570.0], [137.01971, 578238.0], [141.051, 5219536.0], [142.05437, 476028.0], [143.01024, 233560.0], [145.02589, 279103.0], [157.02585, 445659.0], [159.04155, 316456.0], [161.05719, 1793897.0], [163.01645, 236417.0], [165.02583, 359237.0], [176.02438, 404157.0], [177.03206, 17756670.0], [178.03536, 1512541.0], [191.01131, 191421.0], [197.03381, 3212558.0], [198.03716, 273577.0], [199.03088, 1031588.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H12Cl2F4O2", "inchikey": "DDVNRFNDOPPVQJ-HQJQHLMTSA-N", "smiles": "CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=C(F)C(F)=CC(F)=C1F", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"72.984": "Theoretical m/z 72.983957, Mass diff 0 (0.59 ppm), SMILES *C(Cl)=CC(*)*, Annotation [C3H5Cl-3H]+, Rule of HR True", "75.00414": "Theoretical m/z 75.004631, Mass diff 0 (0 ppm), Formula C3HF2", "77.03861": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05428": "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7", "81.01356": "Theoretical m/z 81.014053, Mass diff 0 (0 ppm), Formula C5H2F", "81.06994": "Theoretical m/z 81.069878, Mass diff 0 (0.77 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "84.984": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.99969": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "89.03863": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.99474": "Theoretical m/z 92.99521, Mass diff 0 (0 ppm), Formula C3F3", "93.06996": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04919": "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "99.00413": "Theoretical m/z 99.004631, Mass diff 0 (0 ppm), Formula C5HF2", "101.01979": "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2", "108.96071": "Theoretical m/z 108.960636, Mass diff 0 (0.68 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.06489": "Theoretical m/z 109.06479, Mass diff 0 (0.92 ppm), SMILES *C(=O)C1C(C(*)*)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True", "113.00092": "Theoretical m/z 113.001438, Mass diff 0 (0 ppm), Formula C3HF4", "113.01527": "Theoretical m/z 113.015258, Mass diff 0 (0.11 ppm), SMILES *C(Cl)=CC(*)C(*)(C)C, Annotation [C6H11Cl-5H]+, Rule of HR True", "115.03094": "Theoretical m/z 115.030908, Mass diff 0 (0.28 ppm), SMILES *C(Cl)=CC(*)C(*)(C)C, Annotation [C6H11Cl-3H]+, Rule of HR True", "120.96069": "Theoretical m/z 120.960634, Mass diff 0 (0.47 ppm), SMILES *C(*)C(*)C=C(Cl)Cl, Annotation [C4H6Cl2-3H]+, Rule of HR True", "124.9556": "Theoretical m/z 124.956095, Mass diff 0 (0 ppm), Formula C3H3Cl2O", "125.01534": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03094": "Theoretical m/z 127.030908, Mass diff 0 (0.25 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "129.02795": "Theoretical m/z 129.028259, Mass diff 0 (0 ppm), Formula C4H8ClF2", "137.00095": "Theoretical m/z 137.001438, Mass diff 0 (0 ppm), Formula C5HF4", "137.05975": "Theoretical m/z 137.060255, Mass diff 0 (0 ppm), Formula C8H9O2", "141.02591": "Theoretical m/z 141.028259, Mass diff 0.002 (0 ppm), Formula C5H8ClF2", "143.01034": "Theoretical m/z 143.010309, Mass diff 0 (0.22 ppm), SMILES *C1=C(F)C=C(F)C(F)=C1C*, Annotation [C7H5F3-3H]+, Rule of HR True", "153.01015": "Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO", "155.00717": "Theoretical m/z 155.007524, Mass diff 0 (0 ppm), Formula C5H6ClF2O", "160.99196": "Theoretical m/z 160.992481, Mass diff 0 (0 ppm), Formula C7H7Cl2", "163.01645": "Theoretical m/z 163.016544, Mass diff 0 (0.58 ppm), SMILES *CC=1C(F)=C(F)C=C(F)C1F, Annotation [C7H4F4-H]+, Rule of HR True", "176.99576": "Theoretical m/z 176.996353, Mass diff 0 (0 ppm), Formula C7HF4O", "189.03212": "Theoretical m/z 189.032738, Mass diff 0 (0 ppm), Formula C9H5F4", "191.00232": "Theoretical m/z 191.002491, Mass diff 0 (0.89 ppm), SMILES *C(=O)C1C(C=C(Cl)Cl)C1(C)C, Annotation [C8H10Cl2O-H]+, Rule of HR True", "243.07919": "Theoretical m/z 243.079688, Mass diff 0 (0 ppm), Formula C13H11F4", "292.99878": "Theoretical m/z 292.998712, Mass diff 0 (0.23 ppm), SMILES *C(Cl)=CC(*)C(*)C(=O)OCC=1C(F)=C(F)C=C(F)C1F, Annotation [C12H9ClF4O2-3H]+, Rule of HR True", "307.05072": "Theoretical m/z 307.051281, Mass diff 0 (0 ppm), Formula C14H12ClF4O", "335.04565": "Theoretical m/z 335.045642, Mass diff 0 (0.02 ppm), SMILES *C(Cl)=CC1C(C(=O)OCC=2C(F)=C(F)C=C(F)C2F)C1(C)C, Annotation [C15H13ClF4O2-H]+, Rule of HR True"}, "num_peaks": "55", "compound_name": "Transfluthrin", "retention_time": null, "retention_index": 1902.5, "precursor_mz": 338.04614, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[72.984, 135721.0], [75.00414, 219782.0], [77.03861, 315433.0], [79.05428, 257644.0], [81.01356, 97454.0], [81.06994, 152393.0], [84.984, 229683.0], [86.99969, 168153.0], [89.03863, 137478.0], [91.05428, 3563412.0], [92.05762, 315817.0], [92.99474, 83785.0], [93.06996, 335026.0], [95.04919, 129490.0], [99.00413, 221285.0], [101.01979, 117413.0], [108.96071, 248360.0], [109.06489, 358466.0], [110.95774, 222972.0], [112.00748, 80571.0], [113.00092, 81353.0], [113.01527, 193389.0], [115.03094, 103570.0], [119.06043, 291199.0], [120.96069, 114854.0], [122.95774, 176220.0], [124.9556, 85831.0], [125.01534, 365426.0], [127.03094, 3306818.0], [128.03433, 382819.0], [129.02795, 1121039.0], [130.03139, 119634.0], [137.00095, 144372.0], [137.05975, 161977.0], [141.02591, 120028.0], [143.01034, 1309310.0], [144.01375, 84344.0], [149.04486, 111851.0], [153.01015, 198105.0], [155.00717, 75117.0], [160.99196, 75411.0], [163.01645, 7489238.0], [164.01984, 577055.0], [165.00458, 1073062.0], [166.00792, 77233.0], [167.00162, 169406.0], [176.99576, 159450.0], [189.03212, 188907.0], [191.00232, 80325.0], [243.07919, 162500.0], [292.99878, 141189.0], [307.05072, 95586.0], [335.04565, 602262.0], [336.04907, 95435.0], [337.04263, 191767.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H20Cl2O3", "inchikey": "RLLPVAHGXHCWKJ-HKUYNNGSSA-N", "smiles": "CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=CC=CC(OC2=CC=CC=C2)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04646": "Theoretical m/z 78.046403, Mass diff 0 (0.73 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05428": "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "89.03862": "Theoretical m/z 89.038575, Mass diff 0 (0.5 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True", "90.04647": "Theoretical m/z 90.046401, Mass diff 0 (0.77 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-2H]+, Rule of HR False", "91.05429": "Theoretical m/z 91.054226, Mass diff 0 (0.71 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "115.05429": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "127.03095": "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.06209": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "139.05423": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06988": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06985": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.06033": "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl", "155.08548": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "163.00758": "Theoretical m/z 163.007587, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06987": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "181.06476": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "182.07265": "Theoretical m/z 182.072623, Mass diff 0 (0.15 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False", "183.08038": "Theoretical m/z 183.080448, Mass diff 0 (0.37 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "193.07593": "Theoretical m/z 193.078403, Mass diff 0.002 (0 ppm), Formula C12H14Cl", "219.08066": "Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O", "225.04292": "Theoretical m/z 225.04491, Mass diff 0.001 (0 ppm), Formula C9H15Cl2O2", "255.05728": "Theoretical m/z 255.057668, Mass diff 0 (0 ppm), Formula C16H12ClO"}, "num_peaks": "35", "compound_name": "cis-Permethrin", "retention_time": null, "retention_index": 2686.3, "precursor_mz": 375.05478, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.0386, 122044.0], [78.04646, 35948.0], [79.05428, 34425.0], [89.03862, 174542.0], [90.04647, 31073.0], [91.05429, 436047.0], [115.05429, 138131.0], [127.03095, 550642.0], [128.06209, 175988.0], [129.02797, 251794.0], [130.03139, 31150.0], [139.05423, 29418.0], [141.06988, 37237.0], [152.06201, 128686.0], [153.06985, 427458.0], [154.07765, 168769.0], [155.06033, 40228.0], [155.08548, 351746.0], [156.08885, 39178.0], [163.00758, 308163.0], [165.00464, 205199.0], [165.06987, 430868.0], [166.07327, 64548.0], [167.00165, 29505.0], [168.05693, 454171.0], [169.06032, 80604.0], [181.06476, 223111.0], [182.07265, 136206.0], [183.08038, 2873350.0], [184.08372, 449815.0], [193.07593, 32400.0], [218.04939, 30618.0], [219.08066, 36934.0], [225.04292, 31963.0], [255.05728, 70393.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H20Cl2O3", "inchikey": "RLLPVAHGXHCWKJ-MJGOQNOKSA-N", "smiles": "CC1([C@@H]([C@H]1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05428": "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "89.03861": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04646": "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6", "91.05429": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06997": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04922": "Theoretical m/z 95.049141, Mass diff 0 (0.83 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "108.96074": "Theoretical m/z 108.960636, Mass diff 0 (0.96 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.06482": "Theoretical m/z 109.06479, Mass diff 0 (0.27 ppm), SMILES *C(=O)C1C(C(*)*)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True", "115.05427": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "127.03095": "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.06209": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "139.05424": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06988": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06985": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08548": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "163.00758": "Theoretical m/z 163.007587, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06987": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "181.06477": "Theoretical m/z 181.064798, Mass diff 0 (0.15 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "182.07266": "Theoretical m/z 182.072623, Mass diff 0 (0.2 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False", "183.0804": "Theoretical m/z 183.080448, Mass diff 0 (0.26 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "193.07596": "Theoretical m/z 193.078403, Mass diff 0.002 (0 ppm), Formula C12H14Cl", "219.08066": "Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O", "255.0573": "Theoretical m/z 255.057668, Mass diff 0 (0 ppm), Formula C16H12ClO"}, "num_peaks": "39", "compound_name": "trans-Permethrin", "retention_time": null, "retention_index": 2701.9, "precursor_mz": 375.05478, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.0386, 89998.0], [79.05428, 24399.0], [89.03861, 144267.0], [90.04646, 28973.0], [91.05429, 419906.0], [92.05766, 39375.0], [93.06997, 44665.0], [95.04922, 32163.0], [108.96074, 24573.0], [109.06482, 34539.0], [115.05427, 152096.0], [116.0576, 22450.0], [119.06042, 31463.0], [127.03095, 532000.0], [128.06209, 151615.0], [129.02797, 244909.0], [130.0314, 21956.0], [139.05424, 44160.0], [141.06988, 69483.0], [152.06203, 105191.0], [153.06985, 358315.0], [154.07767, 143242.0], [155.08548, 264732.0], [156.08887, 42405.0], [163.00758, 318749.0], [165.00462, 200413.0], [165.06987, 357098.0], [166.07333, 54206.0], [167.00165, 36417.0], [168.05696, 389725.0], [169.06036, 90372.0], [181.06477, 171677.0], [182.07266, 120269.0], [183.0804, 2148120.0], [184.08377, 342251.0], [185.08702, 25043.0], [193.07596, 31093.0], [219.08066, 22534.0], [255.0573, 44634.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H26O3", "inchikey": "ZCVAOQKBXKSDMS-UHFFFAOYSA-N", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03857": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04641": "Theoretical m/z 78.046398, Mass diff 0 (0.15 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-4H]+, Rule of HR False", "79.05422": "Theoretical m/z 79.054223, Mass diff 0 (0.04 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-3H]+, Rule of HR True", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.0855": "Theoretical m/z 83.085524, Mass diff 0 (0.28 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10+H]+, Rule of HR True", "91.05424": "Theoretical m/z 91.054229, Mass diff 0 (0.12 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-5H]+, Rule of HR True", "92.06205": "Theoretical m/z 92.062054, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-4H]+, Rule of HR False", "93.0699": "Theoretical m/z 93.069879, Mass diff 0 (0.23 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-3H]+, Rule of HR True", "94.04133": "Theoretical m/z 94.041313, Mass diff 0 (0.18 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08552": "Theoretical m/z 95.085529, Mass diff 0 (0.09 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-H]+, Rule of HR True", "97.1012": "Theoretical m/z 97.101179, Mass diff 0 (0.22 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12+H]+, Rule of HR True", "104.06192": "Theoretical m/z 104.062052, Mass diff 0 (1.27 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-6H]+, Rule of HR False", "105.06988": "Theoretical m/z 105.069877, Mass diff 0 (0.03 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-5H]+, Rule of HR True", "106.07774": "Theoretical m/z 106.077702, Mass diff 0 (0.36 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-4H]+, Rule of HR False", "107.08551": "Theoretical m/z 107.085527, Mass diff 0 (0.16 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-3H]+, Rule of HR True", "108.05694": "Theoretical m/z 108.056967, Mass diff 0 (0.25 ppm), SMILES *C(=O)C(=C(*)C)CC=C, Annotation [C7H10O-2H]+, Rule of HR False", "109.10114": "Theoretical m/z 109.101175, Mass diff 0 (0.32 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "111.04401": "Theoretical m/z 111.044056, Mass diff 0 (0.41 ppm), SMILES *OC1C(=C(*)C(=O)C1)C, Annotation [C6H8O2-H]+, Rule of HR True", "111.11678": "Theoretical m/z 111.116825, Mass diff 0 (0.4 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-H]+, Rule of HR True", "116.06206": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "119.08556": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.06475": "Theoretical m/z 121.06479, Mass diff 0 (0.33 ppm), SMILES *C(=C(C(=O)C*)CC=C)C, Annotation [C8H12O-3H]+, Rule of HR True", "123.11676": "Theoretical m/z 123.116825, Mass diff 0 (0.53 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "125.0596": "Theoretical m/z 125.059703, Mass diff 0 (0.83 ppm), SMILES *OC1C(=C(C(=O)C1)C*)C, Annotation [C7H10O2-H]+, Rule of HR True", "128.06195": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "133.06482": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "134.07256": "Theoretical m/z 134.072623, Mass diff 0 (0.47 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O-2H]+, Rule of HR False", "135.08032": "Theoretical m/z 135.080448, Mass diff 0 (0.95 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O-H]+, Rule of HR True", "136.08823": "Theoretical m/z 136.088273, Mass diff 0 (0.31 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O]+, Rule of HR False", "149.13231": "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17", "153.09084": "Theoretical m/z 153.091001, Mass diff 0 (1.05 ppm), SMILES *OC1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O2+H]+, Rule of HR True"}, "num_peaks": "51", "compound_name": "cis-Allethrin", "retention_time": null, "retention_index": 2071.8, "precursor_mz": 285.00964, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03857, 28189.0], [78.04641, 3627.0], [79.05422, 114084.0], [80.05756, 7447.0], [80.91576, 5079.0], [81.06988, 167646.0], [82.07324, 15296.0], [83.0855, 5395.0], [91.05424, 44509.0], [92.06205, 7027.0], [93.0699, 41981.0], [94.04133, 7185.0], [95.08552, 41118.0], [96.08888, 4779.0], [97.1012, 8812.0], [104.06192, 2446.0], [105.06988, 26241.0], [106.07774, 3017.0], [107.08551, 15735.0], [108.05694, 20025.0], [109.10114, 7918.0], [111.04401, 2981.0], [111.11678, 5504.0], [116.06206, 2359.0], [119.08556, 7810.0], [121.06475, 17662.0], [122.06799, 2713.0], [123.11676, 161507.0], [124.12018, 16329.0], [125.0596, 5034.0], [128.06195, 4120.0], [130.07761, 2114.0], [133.06482, 5107.0], [134.07256, 3275.0], [135.08032, 5794.0], [136.08823, 33292.0], [137.09152, 6315.0], [149.13231, 2844.0], [150.04417, 5103.0], [153.09084, 12718.0], [168.11429, 5728.0], [193.04967, 3075.0], [210.01076, 3623.0], [221.08417, 4618.0], [223.06361, 4912.0], [240.09386, 3075.0], [252.98322, 1767.0], [285.00964, 7726.0], [326.96594, 1685.0], [356.06967, 6731.0], [417.03497, 1843.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H26O3", "inchikey": "ZCVAOQKBXKSDMS-UHFFFAOYSA-N", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03854": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04639": "Theoretical m/z 78.046398, Mass diff 0 (0.11 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-4H]+, Rule of HR False", "79.05421": "Theoretical m/z 79.054223, Mass diff 0 (0.17 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-3H]+, Rule of HR True", "81.06986": "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08545": "Theoretical m/z 83.085524, Mass diff 0 (0.88 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10+H]+, Rule of HR True", "91.05421": "Theoretical m/z 91.054229, Mass diff 0 (0.21 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-5H]+, Rule of HR True", "93.06988": "Theoretical m/z 93.069879, Mass diff 0 (0.01 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-3H]+, Rule of HR True", "94.04131": "Theoretical m/z 94.041313, Mass diff 0 (-0.03 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.0855": "Theoretical m/z 95.085529, Mass diff 0 (0.3 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-H]+, Rule of HR True", "103.05421": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06985": "Theoretical m/z 105.069877, Mass diff 0 (0.25 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-5H]+, Rule of HR True", "107.08549": "Theoretical m/z 107.085527, Mass diff 0 (0.34 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-3H]+, Rule of HR True", "108.05691": "Theoretical m/z 108.056967, Mass diff 0 (0.53 ppm), SMILES *C(=O)C(=C(*)C)CC=C, Annotation [C7H10O-2H]+, Rule of HR False", "109.10116": "Theoretical m/z 109.101175, Mass diff 0 (0.13 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "111.04398": "Theoretical m/z 111.044056, Mass diff 0 (0.68 ppm), SMILES *OC1C(=C(*)C(=O)C1)C, Annotation [C6H8O2-H]+, Rule of HR True", "111.11684": "Theoretical m/z 111.116825, Mass diff 0 (0.14 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-H]+, Rule of HR True", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.04904": "Theoretical m/z 119.049142, Mass diff 0 (0.86 ppm), SMILES *C1=C(C(=O)CC1*)CC=C, Annotation [C8H10O-3H]+, Rule of HR True", "121.06473": "Theoretical m/z 121.06479, Mass diff 0 (0.5 ppm), SMILES *C(=C(C(=O)C*)CC=C)C, Annotation [C8H12O-3H]+, Rule of HR True", "123.11674": "Theoretical m/z 123.116825, Mass diff 0 (0.69 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "125.05964": "Theoretical m/z 125.059703, Mass diff 0 (0.51 ppm), SMILES *OC1C(=C(C(=O)C1)C*)C, Annotation [C7H10O2-H]+, Rule of HR True", "133.06473": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "135.08037": "Theoretical m/z 135.080448, Mass diff 0 (0.58 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O-H]+, Rule of HR True", "136.08816": "Theoretical m/z 136.088273, Mass diff 0 (0.83 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O]+, Rule of HR False", "139.11165": "Theoretical m/z 139.111738, Mass diff 0 (0.63 ppm), SMILES *C(=O)C1C(C=C(C)C)C1(*)C, Annotation [C9H14O+H]+, Rule of HR True", "153.09082": "Theoretical m/z 153.091001, Mass diff 0 (1.19 ppm), SMILES *OC1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O2+H]+, Rule of HR True", "165.06969": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "237.16348": "Theoretical m/z 237.164326, Mass diff 0 (0 ppm), Formula C18H21"}, "num_peaks": "47", "compound_name": "trans-Allethrin", "retention_time": null, "retention_index": 2075.1, "precursor_mz": 301.05789, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03854, 47154.0], [78.04639, 11001.0], [79.05421, 185043.0], [80.05749, 14070.0], [80.91573, 3163.0], [81.06986, 245694.0], [82.0732, 16380.0], [83.08545, 3569.0], [91.05421, 117345.0], [92.05756, 10904.0], [93.06988, 65191.0], [94.04131, 10420.0], [95.0855, 63316.0], [96.08887, 6089.0], [103.05421, 4124.0], [105.06985, 33523.0], [106.07327, 6329.0], [107.08549, 34703.0], [108.05691, 31851.0], [109.10116, 10746.0], [111.04398, 3585.0], [111.11684, 3119.0], [115.05418, 3425.0], [119.04904, 8690.0], [121.06473, 30147.0], [122.10892, 4851.0], [123.11674, 260756.0], [124.12011, 26556.0], [125.05964, 7241.0], [133.06473, 5951.0], [135.08037, 3383.0], [136.08816, 55709.0], [137.09142, 7685.0], [139.11165, 3724.0], [153.09082, 21039.0], [154.0775, 3701.0], [165.06969, 2825.0], [167.05522, 4493.0], [168.11432, 8785.0], [209.01143, 3741.0], [221.08417, 3143.0], [227.02193, 3590.0], [237.16348, 3050.0], [281.05087, 4505.0], [285.00961, 6199.0], [355.06961, 4563.0], [359.02817, 5503.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-NSHGMRRFSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"71.08553": "Theoretical m/z 71.085524, Mass diff 0 (0.09 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10+H]+, Rule of HR True", "77.03856": "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04641": "Theoretical m/z 78.046403, Mass diff 0 (0.09 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05423": "Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06203": "Theoretical m/z 80.062054, Mass diff 0 (0.3 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "82.0777": "Theoretical m/z 82.077704, Mass diff 0 (0.05 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-2H]+, Rule of HR False", "83.08553": "Theoretical m/z 83.085529, Mass diff 0 (0.01 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.98397": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06205": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06992": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.07774": "Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10", "95.08554": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "97.10124": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "99.11686": "Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15", "103.05421": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06992": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08553": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04942": "Theoretical m/z 116.049472, Mass diff 0 (0.45 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "119.0855": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "123.11676": "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15", "125.01533": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03088": "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "135.1167": "Theoretical m/z 135.116821, Mass diff 0 (-0.9 ppm), SMILES C\\C=C\\C=C1\\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True", "140.04935": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.06984": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.10089": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "153.06972": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.06033": "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl", "163.00751": "Theoretical m/z 163.007587, Mass diff 0 (0.47 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06975": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.00156": "Theoretical m/z 167.003045, Mass diff 0.001 (0 ppm), Formula C6H9Cl2O", "169.06454": "Theoretical m/z 169.064792, Mass diff 0 (1.49 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "173.94968": "Theoretical m/z 173.951344, Mass diff 0.001 (0 ppm), Formula C6H2Cl2NO", "174.99385": "Theoretical m/z 174.995067, Mass diff 0.001 (0 ppm), Formula C10H4ClO", "178.0649": "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3", "179.06033": "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl", "180.08066": "Theoretical m/z 180.08078, Mass diff 0 (-0.67 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06467": "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "197.05963": "Theoretical m/z 197.059701, Mass diff 0 (0.36 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "206.05998": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.03224": "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O", "207.10181": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "208.07565": "Theoretical m/z 208.075687, Mass diff 0 (0.18 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True", "209.08348": "Theoretical m/z 209.083512, Mass diff 0 (0.15 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "221.0843": "Theoretical m/z 221.086381, Mass diff 0.002 (0 ppm), Formula C11H19Cl2", "223.06351": "Theoretical m/z 223.062781, Mass diff 0.001 (3.27 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2-2H]+, Rule of HR False", "225.04283": "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2", "226.04163": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "265.01968": "Theoretical m/z 265.018695, Mass diff -0.002 (0 ppm), Formula C14H11Cl2O", "281.05102": "Theoretical m/z 281.049995, Mass diff -0.002 (0 ppm), Formula C15H15Cl2O", "285.00958": "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO", "301.05817": "Theoretical m/z 301.055081, Mass diff -0.004 (0 ppm), Formula C18H15Cl2", "355.06967": "Theoretical m/z 355.065646, Mass diff -0.005 (0 ppm), Formula C21H17Cl2O"}, "num_peaks": "80", "compound_name": "cis-Cypermethrin_isomer1", "retention_time": null, "retention_index": 2809.3, "precursor_mz": 415.03662, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[71.08553, 9519.0], [73.0468, 6543.0], [75.02607, 13304.0], [76.03078, 5603.0], [77.03856, 50472.0], [78.04641, 10999.0], [79.05423, 85538.0], [80.06203, 4496.0], [81.0699, 16871.0], [82.0777, 6905.0], [83.08553, 8188.0], [84.98397, 4436.0], [89.03857, 6375.0], [91.05425, 23828.0], [92.06205, 17591.0], [93.06992, 48544.0], [94.07774, 72686.0], [95.08554, 20713.0], [96.08881, 5993.0], [97.10124, 5001.0], [99.11686, 4058.0], [103.05421, 5792.0], [105.06992, 15398.0], [107.08553, 13278.0], [115.05421, 32285.0], [116.04942, 19272.0], [119.0855, 4808.0], [123.11676, 7641.0], [125.01533, 5886.0], [127.03088, 102233.0], [128.062, 22950.0], [129.02791, 11900.0], [135.1167, 7001.0], [140.04935, 5764.0], [141.06984, 35669.0], [142.07774, 5538.0], [145.10089, 7786.0], [147.06545, 12140.0], [151.02405, 6605.0], [152.06197, 36771.0], [153.00331, 6812.0], [153.06972, 33055.0], [155.06033, 4182.0], [163.00751, 51893.0], [164.01082, 5093.0], [165.00455, 23021.0], [165.06975, 6434.0], [167.00156, 7461.0], [169.06454, 26034.0], [170.06796, 4715.0], [172.99597, 39000.0], [173.94968, 5611.0], [174.99385, 20628.0], [178.0649, 12688.0], [179.06033, 5617.0], [180.08066, 33155.0], [181.06467, 392954.0], [182.06804, 43407.0], [192.98001, 5461.0], [194.99583, 4050.0], [197.05963, 14743.0], [198.95419, 3943.0], [206.05998, 27828.0], [207.03224, 23960.0], [207.10181, 17154.0], [208.07565, 23728.0], [209.01155, 12704.0], [209.08348, 70404.0], [210.08675, 12542.0], [214.98561, 4107.0], [221.0843, 5177.0], [223.06351, 6795.0], [225.04283, 4609.0], [226.04163, 5544.0], [265.01968, 5158.0], [266.01938, 4396.0], [281.05102, 7803.0], [285.00958, 40974.0], [301.05817, 4633.0], [355.06967, 4065.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-UHFFFAOYSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01511": "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "76.03075": "Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06206": "Theoretical m/z 80.062054, Mass diff 0 (0.08 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08549": "Theoretical m/z 83.085529, Mass diff 0 (0.47 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.9839": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "88.03084": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03854": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06207": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06989": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.08554": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "97.10115": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "103.05426": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.0699": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "108.96059": "Theoretical m/z 108.960636, Mass diff 0 (0.42 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.1012": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "111.11688": "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15", "114.03378": "Theoretical m/z 114.033822, Mass diff 0 (0.37 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04945": "Theoretical m/z 116.049472, Mass diff 0 (0.19 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "125.01535": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03088": "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "127.14812": "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19", "128.06206": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "139.05418": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06978": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06969": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08546": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "163.00752": "Theoretical m/z 163.007587, Mass diff 0 (0.41 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "168.05722": "Theoretical m/z 168.056967, Mass diff 0 (1.5 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "178.07736": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.05977": "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl", "180.08063": "Theoretical m/z 180.08078, Mass diff 0 (-0.83 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06464": "Theoretical m/z 181.064798, Mass diff 0 (0.87 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08025": "Theoretical m/z 183.080448, Mass diff 0 (1.08 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "184.0881": "Theoretical m/z 184.088273, Mass diff 0 (0.94 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O]+, Rule of HR False", "190.06461": "Theoretical m/z 190.062994, Mass diff -0.002 (0 ppm), Formula C11H10O3", "197.05956": "Theoretical m/z 197.059701, Mass diff 0 (0.72 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "206.06014": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.03224": "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O", "207.10194": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "208.03134": "Theoretical m/z 208.029594, Mass diff -0.002 (0 ppm), Formula C8H12Cl2NO", "227.02203": "Theoretical m/z 227.024175, Mass diff 0.002 (0 ppm), Formula C8H13Cl2O3", "265.0199": "Theoretical m/z 265.018695, Mass diff -0.002 (0 ppm), Formula C14H11Cl2O", "355.06976": "Theoretical m/z 355.065646, Mass diff -0.005 (0 ppm), Formula C21H17Cl2O"}, "num_peaks": "72", "compound_name": "trans-Cypermethrin_isomer1", "retention_time": null, "retention_index": 2817.3, "precursor_mz": 402.05316, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.04679, 3509.0], [74.01511, 2261.0], [75.02609, 2869.0], [76.03075, 3016.0], [77.03857, 16047.0], [79.05424, 7453.0], [80.06206, 2388.0], [81.06988, 2519.0], [83.08549, 7231.0], [84.9839, 1955.0], [88.03084, 2517.0], [89.03854, 3574.0], [91.05425, 101230.0], [92.06207, 9216.0], [93.06989, 9131.0], [95.08554, 4709.0], [97.10115, 2066.0], [103.05426, 2120.0], [105.0699, 3128.0], [108.96059, 5691.0], [109.1012, 12494.0], [110.95766, 3904.0], [111.11688, 4360.0], [114.03378, 8329.0], [115.05421, 10458.0], [116.04945, 10456.0], [119.08559, 8639.0], [125.01535, 4442.0], [127.03088, 134997.0], [127.14812, 1974.0], [128.06206, 14550.0], [129.02791, 44678.0], [139.05418, 5345.0], [141.06978, 13197.0], [142.07317, 2650.0], [151.024, 6578.0], [152.06195, 34139.0], [153.00328, 2060.0], [153.06969, 19302.0], [154.07759, 3718.0], [155.08546, 1757.0], [163.00752, 74164.0], [164.01102, 4619.0], [165.00453, 45763.0], [167.00159, 8144.0], [167.05534, 8536.0], [168.05722, 8969.0], [169.03461, 12391.0], [171.01372, 3002.0], [178.07736, 1802.0], [179.05977, 1728.0], [180.08063, 25663.0], [181.06464, 155107.0], [182.06812, 22920.0], [183.08025, 2917.0], [184.0881, 1895.0], [190.06461, 1757.0], [197.05956, 5178.0], [206.06014, 12266.0], [207.03224, 2283.0], [207.10194, 5075.0], [208.03134, 6571.0], [209.01152, 2267.0], [209.08368, 31139.0], [210.08688, 4182.0], [227.02203, 19844.0], [241.09155, 2702.0], [251.85982, 2059.0], [265.0199, 4373.0], [266.01984, 2284.0], [299.06152, 3833.0], [355.06976, 2155.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-NSHGMRRFSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"76.03075": "Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "82.07768": "Theoretical m/z 82.077704, Mass diff 0 (0.29 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-2H]+, Rule of HR False", "88.03082": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03859": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06996": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "97.10124": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "108.96067": "Theoretical m/z 108.960636, Mass diff 0 (0.31 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.10117": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "111.11683": "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15", "113.03851": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "114.03384": "Theoretical m/z 114.033822, Mass diff 0 (0.15 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.03095": "Theoretical m/z 115.030908, Mass diff 0 (0.37 ppm), SMILES *C(Cl)=CC(*)C(*)(C)C, Annotation [C6H11Cl-3H]+, Rule of HR True", "116.04947": "Theoretical m/z 116.049472, Mass diff 0 (0.02 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "119.08545": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "123.11667": "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15", "127.03088": "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.06203": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "131.04927": "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O", "131.08554": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "139.05424": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "153.06978": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.0855": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "163.00751": "Theoretical m/z 163.007587, Mass diff 0 (0.47 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "168.05701": "Theoretical m/z 168.056967, Mass diff 0 (0.25 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "178.06509": "Theoretical m/z 178.062994, Mass diff -0.003 (0 ppm), Formula C10H10O3", "178.96446": "Theoretical m/z 178.96666, Mass diff 0.002 (0 ppm), Formula C6H5Cl2O2", "179.06035": "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl", "180.08069": "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "180.98021": "Theoretical m/z 180.98231, Mass diff 0.002 (0 ppm), Formula C6H7Cl2O2", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "192.00035": "Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16", "196.97522": "Theoretical m/z 196.977224, Mass diff 0.001 (0 ppm), Formula C6H7Cl2O3", "197.05966": "Theoretical m/z 197.059701, Mass diff 0 (0.21 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "197.97456": "Theoretical m/z 197.974666, Mass diff 0 (0 ppm), Formula C11HClNO", "198.06744": "Theoretical m/z 198.067526, Mass diff 0 (0.44 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "207.03229": "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O", "207.1019": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "209.08345": "Theoretical m/z 209.083512, Mass diff 0 (0.3 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "222.08366": "Theoretical m/z 222.08163, Mass diff -0.003 (0 ppm), Formula C10H18Cl2N", "223.0634": "Theoretical m/z 223.062781, Mass diff 0.001 (2.78 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2-2H]+, Rule of HR False", "228.02101": "Theoretical m/z 228.021617, Mass diff 0 (0 ppm), Formula C13H7ClNO", "248.98839": "Theoretical m/z 248.987395, Mass diff -0.002 (0 ppm), Formula C13H7Cl2O", "250.96756": "Theoretical m/z 250.968853, Mass diff 0.001 (0 ppm), Formula C18Cl", "265.01987": "Theoretical m/z 265.018695, Mass diff -0.002 (0 ppm), Formula C14H11Cl2O", "281.05106": "Theoretical m/z 281.049995, Mass diff -0.002 (0 ppm), Formula C15H15Cl2O", "301.05823": "Theoretical m/z 301.055081, Mass diff -0.004 (0 ppm), Formula C18H15Cl2", "302.05862": "Theoretical m/z 302.057855, Mass diff 0.001 (2.53 ppm), SMILES *OC1=CC=CC(=C1)C(C#N)OC(=O)C2C(C=C(*)Cl)C2(C)C, Annotation [C16H16ClNO3-3H]+, Rule of HR True", "341.01758": "Theoretical m/z 341.01361, Mass diff -0.005 (0 ppm), Formula C19H11Cl2O2", "355.06979": "Theoretical m/z 355.065646, Mass diff -0.005 (0 ppm), Formula C21H17Cl2O", "361.02551": "Theoretical m/z 361.018695, Mass diff -0.007 (0 ppm), Formula C22H11Cl2O"}, "num_peaks": "95", "compound_name": "cis-Cypermethrin_isomer2", "retention_time": null, "retention_index": 2831.8, "precursor_mz": 415.03766, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02606, 2479.0], [76.03075, 5060.0], [77.03857, 30262.0], [79.05425, 9764.0], [79.92562, 2559.0], [80.91579, 3733.0], [81.0699, 2274.0], [82.07768, 2193.0], [88.03082, 4924.0], [89.03859, 7018.0], [91.05426, 40841.0], [92.05766, 8519.0], [93.06996, 7515.0], [97.10124, 3178.0], [98.03635, 2416.0], [108.96067, 5015.0], [109.10117, 10180.0], [110.10908, 2219.0], [110.95767, 3711.0], [111.11683, 3690.0], [113.03851, 2012.0], [114.03384, 7723.0], [115.03095, 4045.0], [116.04947, 10707.0], [118.99786, 1934.0], [119.08545, 10171.0], [120.97701, 5015.0], [123.11667, 2746.0], [127.03088, 116149.0], [128.06203, 15531.0], [129.02792, 39836.0], [130.07767, 2397.0], [131.04927, 5666.0], [131.08554, 6570.0], [133.01347, 3152.0], [135.06244, 1804.0], [139.05424, 5494.0], [142.07771, 3623.0], [146.93837, 1912.0], [149.04478, 6348.0], [153.00304, 2845.0], [153.06978, 29359.0], [155.0855, 7731.0], [156.03806, 2969.0], [163.00751, 67781.0], [164.01086, 4341.0], [165.00459, 47240.0], [166.00784, 2732.0], [167.00146, 5586.0], [168.05701, 9867.0], [171.95164, 3433.0], [178.06509, 5988.0], [178.96446, 2215.0], [179.06035, 4485.0], [180.08069, 22605.0], [180.98021, 2986.0], [181.06468, 170043.0], [182.06808, 3574.0], [191.00093, 6119.0], [192.00035, 3319.0], [193.04985, 2668.0], [194.99602, 3895.0], [196.97522, 2164.0], [197.05966, 14805.0], [197.97456, 2704.0], [198.06744, 4705.0], [207.03229, 40969.0], [207.1019, 12659.0], [208.03154, 12792.0], [209.01154, 9948.0], [209.08345, 26375.0], [210.08666, 2158.0], [211.06046, 6684.0], [222.08366, 2552.0], [223.0634, 4123.0], [228.02101, 3223.0], [248.98839, 2886.0], [250.96756, 3242.0], [265.01987, 2606.0], [266.01932, 2399.0], [281.05106, 13683.0], [282.04999, 6076.0], [295.10315, 2243.0], [301.05823, 1745.0], [302.05862, 3225.0], [341.01758, 4932.0], [355.06979, 3015.0], [356.06943, 2705.0], [361.02551, 1956.0], [415.03766, 2093.0], [415.10611, 2925.0], [416.03723, 1940.0], [418.99466, 1995.0], [429.08844, 5174.0], [489.12549, 1773.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-UHFFFAOYSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"70.07774": "Theoretical m/z 70.077698, Mass diff 0 (0.59 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10]+, Rule of HR False", "73.0284": "Theoretical m/z 73.028954, Mass diff 0 (0 ppm), Formula C3H5O2", "74.01511": "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04643": "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05423": "Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06201": "Theoretical m/z 80.062054, Mass diff 0 (0.55 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False", "81.06991": "Theoretical m/z 81.069878, Mass diff 0 (0.4 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "84.09341": "Theoretical m/z 84.093354, Mass diff 0 (0.67 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12]+, Rule of HR False", "87.04411": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "89.03859": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06204": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06991": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04135": "Theoretical m/z 94.041313, Mass diff 0 (0.39 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08554": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "100.05191": "Theoretical m/z 100.051878, Mass diff 0 (0.32 ppm), SMILES *OC(=O)C(*)C(*)(C)C, Annotation [C5H10O2-2H]+, Rule of HR False", "102.04644": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "104.062": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06989": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.07782": "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10", "107.04913": "Theoretical m/z 107.049141, Mass diff 0 (-0.1 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.96064": "Theoretical m/z 108.960636, Mass diff 0 (0.04 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.10128": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "114.03393": "Theoretical m/z 114.033822, Mass diff 0 (0.94 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04948": "Theoretical m/z 116.049472, Mass diff 0 (0.06 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "117.06986": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.05701": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "121.06468": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "127.03089": "Theoretical m/z 127.030908, Mass diff 0 (0.14 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "131.08556": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "133.06482": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "135.11687": "Theoretical m/z 135.116821, Mass diff 0 (0.36 ppm), SMILES C\\C=C\\C=C1\\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True", "137.13235": "Theoretical m/z 137.133026, Mass diff 0 (0 ppm), Formula C10H17", "139.05421": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06982": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "143.08553": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "145.10126": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "147.06552": "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO", "147.11678": "Theoretical m/z 147.117375, Mass diff 0 (0 ppm), Formula C11H15", "149.13258": "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17", "153.06984": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.0603": "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl", "155.08553": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "161.13261": "Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17", "163.00749": "Theoretical m/z 163.007587, Mass diff 0 (0.6 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "163.05417": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "163.14807": "Theoretical m/z 163.148676, Mass diff 0 (0 ppm), Formula C12H19", "165.06973": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "168.0571": "Theoretical m/z 168.056967, Mass diff 0 (0.79 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "169.06461": "Theoretical m/z 169.064792, Mass diff 0 (1.08 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "173.1324": "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17", "175.14815": "Theoretical m/z 175.148676, Mass diff 0 (0 ppm), Formula C13H19", "179.08539": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "180.08069": "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "184.0332": "Theoretical m/z 184.029594, Mass diff -0.004 (0 ppm), Formula C6H12Cl2NO", "184.08801": "Theoretical m/z 184.088273, Mass diff 0 (1.43 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O]+, Rule of HR False", "193.97964": "Theoretical m/z 193.979752, Mass diff 0 (0 ppm), Formula C12HClN", "195.99545": "Theoretical m/z 195.995402, Mass diff -0.001 (0 ppm), Formula C12H3ClN", "196.9751": "Theoretical m/z 196.977224, Mass diff 0.002 (0 ppm), Formula C6H7Cl2O3", "197.05962": "Theoretical m/z 197.059701, Mass diff 0 (0.41 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "199.0928": "Theoretical m/z 199.088968, Mass diff -0.004 (0 ppm), Formula C11H16ClO", "201.03603": "Theoretical m/z 201.03404, Mass diff -0.003 (0 ppm), Formula C15H5O", "206.05988": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.10191": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "208.03139": "Theoretical m/z 208.029594, Mass diff -0.002 (0 ppm), Formula C8H12Cl2NO", "209.08369": "Theoretical m/z 209.083512, Mass diff 0 (0.85 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "212.98785": "Theoretical m/z 212.987395, Mass diff -0.001 (0 ppm), Formula C10H7Cl2O", "214.98572": "Theoretical m/z 214.989982, Mass diff 0.004 (0 ppm), Formula C12H4ClO2", "225.04286": "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2", "225.07803": "Theoretical m/z 225.078431, Mass diff 0 (1.78 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2]+, Rule of HR False", "228.021": "Theoretical m/z 228.021617, Mass diff 0 (0 ppm), Formula C13H7ClNO", "248.98802": "Theoretical m/z 248.987395, Mass diff -0.001 (0 ppm), Formula C13H7Cl2O", "266.01968": "Theoretical m/z 266.024203, Mass diff 0.004 (0 ppm), Formula C18H4NO2", "266.99912": "Theoretical m/z 267.000153, Mass diff 0 (0 ppm), Formula C19H4Cl", "268.97855": "Theoretical m/z 268.979417, Mass diff 0 (0 ppm), Formula C18H2ClO", "271.02768": "Theoretical m/z 271.02926, Mass diff 0.001 (0 ppm), Formula C13H13Cl2O2", "279.07223": "Theoretical m/z 279.070731, Mass diff -0.002 (0 ppm), Formula C16H17Cl2", "281.05112": "Theoretical m/z 281.049995, Mass diff -0.002 (0 ppm), Formula C15H15Cl2O", "283.03046": "Theoretical m/z 283.031453, Mass diff 0 (0 ppm), Formula C20H8Cl", "285.00964": "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO", "285.07953": "Theoretical m/z 285.081296, Mass diff 0.001 (0 ppm), Formula C15H19Cl2O", "324.98648": "Theoretical m/z 324.98231, Mass diff -0.005 (0 ppm), Formula C18H7Cl2O2", "326.96594": "Theoretical m/z 326.961574, Mass diff -0.005 (0 ppm), Formula C17H5Cl2O3", "327.03546": "Theoretical m/z 327.034345, Mass diff -0.002 (0 ppm), Formula C19H13Cl2O", "342.99686": "Theoretical m/z 342.992875, Mass diff -0.005 (0 ppm), Formula C18H9Cl2O3", "361.02506": "Theoretical m/z 361.018695, Mass diff -0.007 (0 ppm), Formula C22H11Cl2O"}, "num_peaks": "141", "compound_name": "trans-Cypermethrin_isomer2", "retention_time": null, "retention_index": 2841.7, "precursor_mz": 415.03699, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[70.07774, 387.0], [73.0284, 1680.0], [74.01511, 790.0], [75.02606, 2066.0], [76.03075, 830.0], [77.03857, 6113.0], [78.04643, 2696.0], [79.05423, 4449.0], [80.06201, 907.0], [80.91578, 1713.0], [81.06991, 3076.0], [81.92355, 1232.0], [84.09341, 644.0], [87.04411, 2008.0], [89.03859, 1487.0], [91.05426, 28205.0], [92.06204, 2611.0], [93.06991, 3649.0], [94.04135, 3047.0], [95.08554, 4562.0], [96.08891, 1586.0], [100.05191, 378.0], [102.04644, 789.0], [104.062, 1408.0], [105.06989, 4722.0], [106.07782, 885.0], [107.04913, 12008.0], [108.96064, 1208.0], [109.10128, 5701.0], [114.03393, 2279.0], [115.05424, 7598.0], [116.04948, 6013.0], [117.01867, 700.0], [117.06986, 3548.0], [118.07323, 2268.0], [119.08559, 3319.0], [120.05701, 1622.0], [121.06468, 985.0], [126.04633, 954.0], [127.03089, 37317.0], [128.062, 4431.0], [129.02788, 13118.0], [130.07761, 978.0], [131.08556, 1414.0], [133.01355, 810.0], [133.06482, 3957.0], [135.11687, 864.0], [137.0085, 715.0], [137.13235, 1233.0], [138.98779, 429.0], [139.05421, 2414.0], [140.06206, 821.0], [141.06982, 12231.0], [142.07777, 2574.0], [143.08553, 2508.0], [145.10126, 1539.0], [147.06552, 1339.0], [147.11678, 701.0], [149.13258, 730.0], [150.0444, 755.0], [151.02403, 1825.0], [152.06195, 8863.0], [153.06984, 7239.0], [154.07762, 1360.0], [154.98247, 1118.0], [155.0603, 2595.0], [155.08553, 3869.0], [156.09312, 594.0], [157.04588, 15151.0], [161.13261, 771.0], [163.00749, 21020.0], [163.05417, 1652.0], [163.14807, 1346.0], [164.01065, 799.0], [164.94879, 3281.0], [165.00453, 11706.0], [165.06973, 2089.0], [165.16365, 416.0], [167.00172, 2043.0], [168.0571, 4927.0], [169.03462, 9278.0], [169.06461, 9382.0], [171.95175, 1742.0], [173.1324, 479.0], [175.14815, 531.0], [179.08539, 789.0], [180.08069, 6679.0], [181.06468, 35788.0], [182.06798, 5706.0], [184.0332, 3314.0], [184.08801, 3326.0], [191.00099, 1197.0], [192.00058, 453.0], [193.97964, 420.0], [195.99545, 829.0], [196.9751, 3226.0], [197.05962, 5945.0], [198.95433, 3122.0], [199.0928, 6009.0], [201.03603, 450.0], [201.16351, 589.0], [202.07754, 644.0], [206.05988, 6096.0], [207.10191, 1505.0], [208.03139, 1951.0], [209.01154, 747.0], [209.08369, 18868.0], [210.08688, 3123.0], [212.98785, 2222.0], [213.04038, 1102.0], [214.98572, 1209.0], [225.04286, 13505.0], [225.07803, 4373.0], [226.04179, 2950.0], [228.021, 1588.0], [248.98802, 2700.0], [266.01968, 462.0], [266.99912, 1961.0], [267.99829, 1626.0], [268.97855, 2959.0], [271.02768, 687.0], [279.07223, 434.0], [281.05112, 1462.0], [283.03046, 2330.0], [284.02988, 1692.0], [285.00964, 587.0], [285.07953, 1070.0], [286.00906, 475.0], [295.10303, 2431.0], [324.98648, 1980.0], [326.96594, 1368.0], [327.03546, 724.0], [339.03839, 687.0], [342.99686, 985.0], [357.0661, 2511.0], [359.02835, 3686.0], [361.02506, 1599.0], [400.98431, 928.0], [415.03699, 1393.0], [416.10632, 913.0], [491.12134, 551.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-QSFXBCCZSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01516": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "77.03863": "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04647": "Theoretical m/z 78.046403, Mass diff 0 (0.86 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "83.08559": "Theoretical m/z 83.085529, Mass diff 0 (0.73 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.98397": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "89.03864": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05431": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06998": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.0414": "Theoretical m/z 94.041313, Mass diff 0 (0.92 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "104.06209": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "107.04917": "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "107.08559": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "108.09358": "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12", "108.96073": "Theoretical m/z 108.960636, Mass diff 0 (0.86 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "115.05425": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.08551": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.05713": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "125.01531": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03095": "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "135.0625": "Theoretical m/z 135.061003, Mass diff -0.002 (0 ppm), Formula C9H8F", "139.05424": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "152.06206": "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN", "159.06033": "Theoretical m/z 159.061003, Mass diff 0 (0 ppm), Formula C11H8F", "161.13252": "Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17", "163.00761": "Theoretical m/z 163.007587, Mass diff 0 (0.14 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "166.07758": "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10", "169.06454": "Theoretical m/z 169.064792, Mass diff 0 (1.49 ppm), SMILES *C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "170.05272": "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N", "171.06052": "Theoretical m/z 171.061003, Mass diff 0 (0 ppm), Formula C12H8F", "178.07768": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "183.08054": "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O", "184.0881": "Theoretical m/z 184.089302, Mass diff 0.001 (0 ppm), Formula C10H15ClN", "198.07159": "Theoretical m/z 198.071903, Mass diff 0 (0 ppm), Formula C13H9FN", "199.05534": "Theoretical m/z 199.055368, Mass diff 0 (0.14 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True", "205.05299": "Theoretical m/z 205.052212, Mass diff 0.001 (3.79 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-4H]+, Rule of HR False", "206.06009": "Theoretical m/z 206.060037, Mass diff 0 (0.26 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.03238": "Theoretical m/z 207.032629, Mass diff 0 (1.2 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "210.99104": "Theoretical m/z 210.995067, Mass diff 0.003 (0 ppm), Formula C13H4ClO", "215.05035": "Theoretical m/z 215.050287, Mass diff 0 (0.29 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-3H]+, Rule of HR True", "216.05824": "Theoretical m/z 216.058112, Mass diff 0 (0.59 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False", "223.06384": "Theoretical m/z 223.062781, Mass diff 0.001 (4.75 ppm), SMILES *OC(C#N)C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C14H11NO2-2H]+, Rule of HR False", "224.05051": "Theoretical m/z 224.051167, Mass diff 0 (0 ppm), Formula C14H7FNO", "226.04163": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "227.0222": "Theoretical m/z 227.026368, Mass diff 0.004 (0 ppm), Formula C14H8ClO", "227.0398": "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO", "285.07965": "Theoretical m/z 285.07956, Mass diff 0 (0.32 ppm), SMILES *C(*)C(=O)OC(C#N)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C16H12FNO3]+, Rule of HR False", "300.06085": "Theoretical m/z 300.059145, Mass diff -0.002 (0 ppm), Formula C17H12ClFNO"}, "num_peaks": "66", "compound_name": "cis-Cyfluthrin_isomer1", "retention_time": null, "retention_index": 2764.2, "precursor_mz": 401.0545, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01516, 3085.0], [75.02612, 5837.0], [77.03863, 3309.0], [78.04647, 7019.0], [78.91786, 2764.0], [83.08559, 5681.0], [84.98397, 3372.0], [87.04411, 2496.0], [89.03864, 2790.0], [91.05431, 104071.0], [92.05766, 13388.0], [93.06998, 6598.0], [93.9414, 2724.0], [94.0414, 10717.0], [104.06209, 2446.0], [107.04917, 5222.0], [107.08559, 5580.0], [108.09358, 2718.0], [108.96073, 2148.0], [115.05425, 3744.0], [119.08551, 7665.0], [120.05713, 2961.0], [125.01531, 2376.0], [127.03095, 113874.0], [129.02802, 38935.0], [135.0625, 2059.0], [139.05424, 6908.0], [149.04491, 4342.0], [151.02414, 13757.0], [152.06206, 4237.0], [159.06033, 2846.0], [161.13252, 2200.0], [163.00761, 69958.0], [164.01088, 3431.0], [165.00465, 35079.0], [166.07758, 1999.0], [169.03467, 11647.0], [169.06454, 10267.0], [170.05272, 13845.0], [171.06052, 6825.0], [177.05727, 3428.0], [178.07768, 5743.0], [183.08054, 2972.0], [184.0881, 9243.0], [198.07159, 13404.0], [199.05534, 85192.0], [200.05859, 18126.0], [205.05299, 2987.0], [206.06009, 190039.0], [207.03238, 32947.0], [207.06338, 10910.0], [210.99104, 2988.0], [211.06055, 3391.0], [215.05035, 6742.0], [216.05824, 3291.0], [223.06384, 13436.0], [224.05051, 4861.0], [226.04163, 2447.0], [227.0222, 37560.0], [227.0398, 23460.0], [228.07744, 3209.0], [285.07965, 2812.0], [300.06085, 2408.0], [313.11368, 2626.0], [342.99674, 3076.0], [344.97629, 2326.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-ZAAXVRCTSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"71.08553": "Theoretical m/z 71.085524, Mass diff 0 (0.09 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10+H]+, Rule of HR True", "75.02609": "Theoretical m/z 75.024618, Mass diff -0.002 (0 ppm), Formula C3H4FO", "77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06991": "Theoretical m/z 81.069878, Mass diff 0 (0.4 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "82.07772": "Theoretical m/z 82.077704, Mass diff 0 (0.2 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-2H]+, Rule of HR False", "83.08553": "Theoretical m/z 83.085529, Mass diff 0 (0.01 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.98392": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "85.1012": "Theoretical m/z 85.101179, Mass diff 0 (0.25 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12+H]+, Rule of HR True", "89.03859": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06206": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06994": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04137": "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08559": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "98.99971": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "105.06991": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04919": "Theoretical m/z 107.049141, Mass diff 0 (0.46 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.96065": "Theoretical m/z 108.960636, Mass diff 0 (0.13 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.0649": "Theoretical m/z 109.06479, Mass diff 0 (1.01 ppm), SMILES *C(=O)C1C(C(*)*)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "121.06478": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "125.01537": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03091": "Theoretical m/z 127.030908, Mass diff 0 (0.02 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.06203": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "130.06529": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "132.02443": "Theoretical m/z 132.024408, Mass diff 0 (0.17 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-3H]+, Rule of HR True", "133.04472": "Theoretical m/z 133.045353, Mass diff 0 (0 ppm), Formula C9H6F", "134.04019": "Theoretical m/z 134.040058, Mass diff 0 (0.99 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-H]+, Rule of HR True", "135.06249": "Theoretical m/z 135.061003, Mass diff -0.002 (0 ppm), Formula C9H8F", "139.05418": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "159.06036": "Theoretical m/z 159.061003, Mass diff 0 (0 ppm), Formula C11H8F", "163.00754": "Theoretical m/z 163.007587, Mass diff 0 (0.29 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "169.06453": "Theoretical m/z 169.064792, Mass diff 0 (1.55 ppm), SMILES *C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "170.05249": "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N", "171.06046": "Theoretical m/z 171.061003, Mass diff 0 (0 ppm), Formula C12H8F", "177.05739": "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3", "178.07767": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.04915": "Theoretical m/z 179.04969, Mass diff 0 (0 ppm), Formula C13H7O", "181.06474": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "186.04733": "Theoretical m/z 186.047553, Mass diff 0 (1.2 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-2H]+, Rule of HR False", "187.05502": "Theoretical m/z 187.055378, Mass diff 0 (1.91 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-H]+, Rule of HR True", "198.07117": "Theoretical m/z 198.06808, Mass diff -0.004 (0 ppm), Formula C13H10O2", "199.05527": "Theoretical m/z 199.055368, Mass diff 0 (0.49 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True", "206.06003": "Theoretical m/z 206.060037, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.03232": "Theoretical m/z 207.032629, Mass diff 0 (1.49 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "210.99075": "Theoretical m/z 210.992875, Mass diff 0.002 (0 ppm), Formula C7H9Cl2O3", "215.05022": "Theoretical m/z 215.050287, Mass diff 0 (0.31 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-3H]+, Rule of HR True", "216.05827": "Theoretical m/z 216.058112, Mass diff 0 (0.73 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False", "224.05057": "Theoretical m/z 224.047344, Mass diff -0.004 (0 ppm), Formula C14H8O3", "225.04286": "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2", "226.04178": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "227.02212": "Theoretical m/z 227.024175, Mass diff 0.002 (0 ppm), Formula C8H13Cl2O3", "227.03966": "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO", "267.99799": "Theoretical m/z 267.996545, Mass diff -0.002 (0 ppm), Formula C15H4ClFNO", "268.97839": "Theoretical m/z 268.979417, Mass diff 0 (0 ppm), Formula C18H2ClO", "283.03049": "Theoretical m/z 283.031453, Mass diff 0 (0 ppm), Formula C20H8Cl"}, "num_peaks": "77", "compound_name": "trans-Cyfluthrin_isomer1", "retention_time": null, "retention_index": 2779.2, "precursor_mz": 401.05386, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[71.08553, 5654.0], [75.02609, 9982.0], [77.03858, 23059.0], [79.05425, 13334.0], [81.06991, 6305.0], [82.07772, 2814.0], [83.08553, 4858.0], [84.98392, 3303.0], [85.1012, 8366.0], [89.03859, 2585.0], [91.05428, 148204.0], [92.06206, 12517.0], [93.06994, 12385.0], [94.04137, 3441.0], [95.08559, 9405.0], [98.99971, 2559.0], [105.06991, 5326.0], [107.04919, 4750.0], [108.96065, 8612.0], [109.0649, 18323.0], [110.95779, 7642.0], [115.05418, 2484.0], [119.06031, 13834.0], [120.97719, 3115.0], [121.06478, 8601.0], [125.01537, 7569.0], [127.03091, 192499.0], [128.06203, 24238.0], [129.02795, 61862.0], [130.06529, 3159.0], [132.02443, 10838.0], [133.04472, 14805.0], [134.04019, 4536.0], [135.06249, 2560.0], [139.05418, 9493.0], [151.02405, 19048.0], [153.0034, 5664.0], [159.06036, 14681.0], [163.00754, 103177.0], [164.01076, 6876.0], [165.00456, 64242.0], [166.00794, 3034.0], [167.0016, 11619.0], [167.0553, 7972.0], [169.03462, 11413.0], [169.06453, 11784.0], [170.05249, 25181.0], [171.06046, 10416.0], [172.06799, 2355.0], [177.05739, 9944.0], [178.07767, 2926.0], [179.04915, 16319.0], [181.06474, 3814.0], [186.04733, 4016.0], [187.05502, 6255.0], [198.07117, 17756.0], [199.05527, 155880.0], [200.0585, 19907.0], [206.06003, 234217.0], [207.03232, 29200.0], [207.06331, 36186.0], [209.01152, 2624.0], [210.99075, 4236.0], [211.06047, 4170.0], [215.05022, 16705.0], [216.05827, 4818.0], [224.05057, 6614.0], [225.04286, 2917.0], [226.04178, 39322.0], [227.02212, 35676.0], [227.03966, 30702.0], [228.02115, 7105.0], [228.03928, 6125.0], [229.0015, 2603.0], [267.99799, 3124.0], [268.97839, 5515.0], [283.03049, 5800.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-CVAIRZPRSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"71.08554": "Theoretical m/z 71.085524, Mass diff 0 (0.23 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10+H]+, Rule of HR True", "74.01513": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "76.03078": "Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03859": "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "83.08554": "Theoretical m/z 83.085529, Mass diff 0 (0.13 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.0934": "Theoretical m/z 84.093354, Mass diff 0 (0.55 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12]+, Rule of HR False", "85.10123": "Theoretical m/z 85.101179, Mass diff 0 (0.6 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12+H]+, Rule of HR True", "87.04417": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "89.03864": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05429": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06206": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "103.05426": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06214": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "108.96072": "Theoretical m/z 108.960636, Mass diff 0 (0.77 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "111.11694": "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15", "116.0621": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06992": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "121.06479": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.11684": "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15", "127.03093": "Theoretical m/z 127.030908, Mass diff 0 (0.17 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "127.14804": "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19", "130.03131": "Theoretical m/z 130.029289, Mass diff -0.003 (0 ppm), Formula C8H4NO", "131.08556": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "132.02457": "Theoretical m/z 132.024408, Mass diff 0 (1.23 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-3H]+, Rule of HR True", "134.03998": "Theoretical m/z 134.040058, Mass diff 0 (0.58 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-H]+, Rule of HR True", "139.05426": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "147.06558": "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO", "147.11685": "Theoretical m/z 147.117375, Mass diff 0 (0 ppm), Formula C11H15", "152.06223": "Theoretical m/z 152.06423, Mass diff 0.001 (0 ppm), Formula C6H12ClFN", "154.0777": "Theoretical m/z 154.07988, Mass diff 0.002 (0 ppm), Formula C6H14ClFN", "163.00755": "Theoretical m/z 163.007587, Mass diff 0 (0.23 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06984": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "170.05261": "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N", "177.05737": "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3", "178.0778": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.08537": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "181.06454": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "183.08037": "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O", "186.04735": "Theoretical m/z 186.047553, Mass diff 0 (1.09 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-2H]+, Rule of HR False", "196.97519": "Theoretical m/z 196.977224, Mass diff 0.001 (0 ppm), Formula C6H7Cl2O3", "197.97458": "Theoretical m/z 197.974666, Mass diff 0 (0 ppm), Formula C11HClNO", "206.06004": "Theoretical m/z 206.060037, Mass diff 0 (0.01 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.03236": "Theoretical m/z 207.032629, Mass diff 0 (1.3 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "208.03149": "Theoretical m/z 208.03293, Mass diff 0.001 (0 ppm), Formula C11H8ClFN", "210.99095": "Theoretical m/z 210.992875, Mass diff 0.001 (0 ppm), Formula C7H9Cl2O3", "216.05847": "Theoretical m/z 216.058112, Mass diff 0 (1.66 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False", "223.06377": "Theoretical m/z 223.062781, Mass diff 0.001 (4.43 ppm), SMILES *OC(C#N)C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C14H11NO2-2H]+, Rule of HR False", "226.04187": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "227.03975": "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO", "228.02124": "Theoretical m/z 228.021617, Mass diff 0 (0 ppm), Formula C13H7ClNO", "265.02002": "Theoretical m/z 265.019838, Mass diff -0.001 (0 ppm), Formula C11H12Cl2FO2", "285.00973": "Theoretical m/z 285.010717, Mass diff 0 (0 ppm), Formula C19H6ClO", "300.06073": "Theoretical m/z 300.059145, Mass diff -0.002 (0 ppm), Formula C17H12ClFNO", "301.05826": "Theoretical m/z 301.056224, Mass diff -0.003 (0 ppm), Formula C15H16Cl2FO", "327.03558": "Theoretical m/z 327.034936, Mass diff 0.001 (1.97 ppm), SMILES *C1=CC(=CC=C1F)C(OC(=O)C2C(C=C(Cl)Cl)C2(C)C)C(*)(*)*, Annotation [C16H17Cl2FO2-3H]+, Rule of HR True", "341.01788": "Theoretical m/z 341.016946, Mass diff -0.001 (0 ppm), Formula C22H7ClFO", "344.97607": "Theoretical m/z 344.975475, Mass diff -0.001 (0 ppm), Formula C20H3ClFO3", "357.06616": "Theoretical m/z 357.069375, Mass diff 0.003 (0 ppm), Formula C20H15ClFO3", "360.02817": "Theoretical m/z 360.022759, Mass diff -0.006 (0 ppm), Formula C21H8ClFNO2", "399.00568": "Theoretical m/z 398.999103, Mass diff -0.007 (0 ppm), Formula C21H10Cl2FO3"}, "num_peaks": "89", "compound_name": "cis-Cyfluthrin_isomer2", "retention_time": null, "retention_index": 2787.2, "precursor_mz": 431.08688, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[71.08554, 5063.0], [74.01513, 2124.0], [76.03078, 3487.0], [77.03859, 18424.0], [80.91579, 1602.0], [81.92351, 1652.0], [83.08554, 3725.0], [84.0934, 2952.0], [85.10123, 7668.0], [86.9859, 2126.0], [87.04417, 1379.0], [89.03864, 3124.0], [91.05429, 45029.0], [92.06206, 9763.0], [103.05426, 3072.0], [104.06214, 2947.0], [108.96072, 4580.0], [110.95758, 2118.0], [111.11694, 2527.0], [116.0621, 1543.0], [117.01865, 2833.0], [117.06992, 6488.0], [121.06479, 5745.0], [123.11684, 3375.0], [127.03093, 2731.0], [127.14804, 1357.0], [130.03131, 2195.0], [131.08556, 3803.0], [132.02457, 7497.0], [133.01355, 6658.0], [134.03998, 2315.0], [137.00851, 1382.0], [139.05426, 5191.0], [147.06558, 2892.0], [147.11685, 1742.0], [150.04443, 1386.0], [152.06223, 3001.0], [154.0777, 3245.0], [159.06029, 9955.0], [163.00755, 53522.0], [165.00459, 5013.0], [165.06984, 1787.0], [166.07327, 2836.0], [170.05261, 6118.0], [171.95178, 1675.0], [172.06805, 1854.0], [177.05737, 6502.0], [178.0778, 1583.0], [179.08537, 3084.0], [181.06454, 3396.0], [183.08037, 2770.0], [186.04735, 4300.0], [191.00098, 3315.0], [192.98027, 2439.0], [194.99582, 2261.0], [196.97519, 4601.0], [197.97458, 1456.0], [206.06004, 135483.0], [207.03236, 33009.0], [207.06332, 12799.0], [208.03149, 2114.0], [209.01161, 8003.0], [209.08153, 1624.0], [210.99095, 1813.0], [216.05847, 2887.0], [223.06377, 2988.0], [226.04187, 19959.0], [227.03975, 18340.0], [228.02124, 6616.0], [228.03891, 3488.0], [229.00153, 3673.0], [230.98062, 4905.0], [239.09496, 3860.0], [265.02002, 2442.0], [281.05118, 5993.0], [282.05121, 1573.0], [285.00973, 4035.0], [300.06073, 3752.0], [301.05826, 4161.0], [327.03558, 2535.0], [341.01788, 4116.0], [344.97607, 4369.0], [357.06616, 1962.0], [360.02817, 2440.0], [399.00568, 1941.0], [400.98483, 2213.0], [429.08865, 2862.0], [431.08688, 3223.0], [549.16266, 1672.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-UHFFFAOYSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.04681": "Theoretical m/z 73.045353, Mass diff -0.002 (0 ppm), Formula C4H6F", "74.01512": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.0136": "Theoretical m/z 81.014053, Mass diff 0 (0 ppm), Formula C5H2F", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08554": "Theoretical m/z 83.085529, Mass diff 0 (0.13 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.09336": "Theoretical m/z 84.093354, Mass diff 0 (0.07 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12]+, Rule of HR False", "95.08555": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "101.0598": "Theoretical m/z 101.059708, Mass diff 0 (0.91 ppm), SMILES COC(=O)CC[CH2+], Annotation [C5H9O2]+, Rule of HR True", "103.05432": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.0621": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06994": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.07779": "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10", "107.04917": "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.09348": "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12", "108.96075": "Theoretical m/z 108.960636, Mass diff 0 (1.05 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "115.05428": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "121.06486": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.11674": "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15", "125.0153": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03092": "Theoretical m/z 127.030908, Mass diff 0 (0.09 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "127.14815": "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19", "128.06201": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "132.02441": "Theoretical m/z 132.024408, Mass diff 0 (0.02 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-3H]+, Rule of HR True", "134.04018": "Theoretical m/z 134.040058, Mass diff 0 (0.91 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-H]+, Rule of HR True", "146.07256": "Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O", "149.13246": "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17", "152.06183": "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN", "153.0697": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "154.07764": "Theoretical m/z 154.07988, Mass diff 0.002 (0 ppm), Formula C6H14ClFN", "159.11673": "Theoretical m/z 159.117375, Mass diff 0 (0 ppm), Formula C12H15", "163.00755": "Theoretical m/z 163.007587, Mass diff 0 (0.23 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06981": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "170.05254": "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N", "171.01373": "Theoretical m/z 171.014359, Mass diff 0 (0 ppm), Formula C6H10Cl2F", "171.11664": "Theoretical m/z 171.117375, Mass diff 0 (0 ppm), Formula C13H15", "178.07754": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.04921": "Theoretical m/z 179.04969, Mass diff 0 (0 ppm), Formula C13H7O", "179.96388": "Theoretical m/z 179.965245, Mass diff 0.001 (0 ppm), Formula C8ClFNO", "187.05524": "Theoretical m/z 187.055378, Mass diff 0 (0.74 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-H]+, Rule of HR True", "192.00015": "Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16", "194.09624": "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N", "196.97527": "Theoretical m/z 196.977224, Mass diff 0.001 (0 ppm), Formula C6H7Cl2O3", "198.07138": "Theoretical m/z 198.06808, Mass diff -0.004 (0 ppm), Formula C13H10O2", "199.05522": "Theoretical m/z 199.055368, Mass diff 0 (0.74 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True", "202.07812": "Theoretical m/z 202.078843, Mass diff 0.001 (3.58 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO]+, Rule of HR False", "206.06003": "Theoretical m/z 206.060037, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.0323": "Theoretical m/z 207.032629, Mass diff 0 (1.59 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "210.01073": "Theoretical m/z 210.011052, Mass diff 0 (0 ppm), Formula C13H5ClN", "210.99097": "Theoretical m/z 210.992875, Mass diff 0.001 (0 ppm), Formula C7H9Cl2O3", "215.05012": "Theoretical m/z 215.050287, Mass diff 0 (0.77 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-3H]+, Rule of HR True", "216.05846": "Theoretical m/z 216.058112, Mass diff 0 (1.61 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False", "223.06366": "Theoretical m/z 223.062781, Mass diff 0.001 (3.94 ppm), SMILES *OC(C#N)C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C14H11NO2-2H]+, Rule of HR False", "226.04182": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "237.07901": "Theoretical m/z 237.081296, Mass diff 0.002 (0 ppm), Formula C11H19Cl2O", "254.96245": "Theoretical m/z 254.963767, Mass diff 0.001 (0 ppm), Formula C17ClO", "265.0199": "Theoretical m/z 265.019838, Mass diff -0.001 (0 ppm), Formula C11H12Cl2FO2", "266.99908": "Theoretical m/z 267.000153, Mass diff 0.001 (0 ppm), Formula C19H4Cl", "267.06885": "Theoretical m/z 267.069012, Mass diff 0 (0.61 ppm), SMILES *C(*)C(*)(*)OC(C#N)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C16H14FNO2-4H]+, Rule of HR False", "283.0304": "Theoretical m/z 283.031453, Mass diff 0.001 (0 ppm), Formula C20H8Cl", "285.00964": "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO", "300.06079": "Theoretical m/z 300.059145, Mass diff -0.002 (0 ppm), Formula C17H12ClFNO", "301.05817": "Theoretical m/z 301.056224, Mass diff -0.002 (0 ppm), Formula C15H16Cl2FO", "325.9866": "Theoretical m/z 325.987818, Mass diff 0.001 (0 ppm), Formula C22NO3", "341.01749": "Theoretical m/z 341.016946, Mass diff -0.001 (0 ppm), Formula C22H7ClFO", "345.97592": "Theoretical m/z 345.970724, Mass diff -0.006 (0 ppm), Formula C19H2ClFNO3", "355.06976": "Theoretical m/z 355.066788, Mass diff -0.004 (0 ppm), Formula C18H18Cl2FO2", "361.02591": "Theoretical m/z 361.019838, Mass diff -0.007 (0 ppm), Formula C19H12Cl2FO2", "387.00247": "Theoretical m/z 386.999103, Mass diff -0.004 (0 ppm), Formula C20H10Cl2FO3", "415.03635": "Theoretical m/z 415.030403, Mass diff -0.006 (0 ppm), Formula C22H14Cl2FO3"}, "num_peaks": "104", "compound_name": "trans-Cyfluthrin_Isomer2", "retention_time": null, "retention_index": 2793.6, "precursor_mz": 429.08887, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.04681, 4230.0], [74.01512, 2702.0], [77.0386, 9757.0], [79.05425, 4635.0], [79.92564, 2475.0], [81.0136, 1427.0], [81.0699, 3656.0], [81.92364, 2914.0], [83.08554, 4804.0], [84.09336, 1250.0], [88.95087, 1897.0], [95.08555, 4577.0], [101.0598, 1166.0], [103.05432, 2216.0], [104.0621, 3046.0], [105.06994, 3258.0], [106.07779, 3674.0], [107.04917, 2407.0], [108.09348, 1135.0], [108.96075, 2983.0], [115.05428, 3333.0], [118.07777, 4231.0], [121.06486, 1193.0], [123.11674, 1263.0], [125.0153, 2381.0], [127.03092, 51873.0], [127.14815, 1571.0], [128.06201, 10304.0], [129.02791, 28291.0], [132.02441, 2842.0], [133.01335, 7614.0], [134.04018, 1644.0], [138.98791, 1538.0], [141.16376, 1115.0], [146.07256, 1334.0], [149.04483, 6455.0], [149.13246, 1564.0], [151.02409, 10695.0], [152.06183, 2463.0], [153.00333, 4110.0], [153.0697, 3536.0], [154.07764, 1095.0], [159.11673, 2863.0], [163.00755, 28547.0], [164.01092, 2317.0], [165.00456, 21174.0], [165.06981, 3165.0], [166.07317, 1825.0], [167.00177, 4485.0], [169.03462, 7641.0], [170.05254, 11559.0], [171.01373, 1288.0], [171.11664, 1269.0], [178.07754, 2074.0], [179.04921, 4811.0], [179.96388, 1240.0], [187.05524, 4136.0], [191.00102, 3073.0], [192.00015, 1085.0], [192.98019, 3817.0], [193.04991, 4191.0], [194.09624, 2201.0], [196.97527, 1658.0], [198.07138, 9306.0], [199.05522, 40328.0], [200.05827, 10267.0], [202.07812, 1159.0], [206.06003, 107486.0], [207.0323, 22767.0], [207.06334, 11800.0], [209.01161, 6119.0], [210.01073, 1101.0], [210.99097, 3578.0], [212.05951, 3131.0], [213.05737, 1864.0], [215.05012, 8532.0], [216.05846, 2685.0], [223.06366, 4015.0], [226.04182, 17924.0], [228.03877, 2990.0], [230.98067, 1226.0], [237.07901, 1501.0], [254.96245, 1080.0], [265.0199, 3829.0], [266.99908, 2739.0], [267.06885, 1627.0], [283.0304, 4748.0], [284.02933, 3279.0], [285.00964, 2307.0], [295.10342, 2742.0], [300.06079, 2839.0], [301.05817, 5982.0], [325.9866, 2206.0], [341.01749, 2464.0], [345.97592, 2995.0], [355.06976, 1468.0], [358.06632, 2074.0], [361.02591, 3136.0], [369.12228, 1597.0], [387.00247, 1557.0], [415.03635, 1417.0], [415.10678, 2093.0], [429.08887, 2799.0], [475.07336, 1286.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H2Cl6O2", "inchikey": "WCYYQNSQJHPVMG-UHFFFAOYSA-N", "smiles": "C1=C2C(=CC(=C1Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01478": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.0069": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.9629": "Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO", "87.02263": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "94.96787": "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl", "96.98356": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "108.98353": "Theoretical m/z 108.983957, Mass diff 0 (3.91 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True", "110.96266": "Theoretical m/z 110.963767, Mass diff 0.001 (0 ppm), Formula C5ClO", "112.97836": "Theoretical m/z 112.979417, Mass diff 0.001 (0 ppm), Formula C5H2ClO", "130.94437": "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2", "152.90523": "Theoretical m/z 152.906558, Mass diff 0.001 (0 ppm), Formula C4Cl3", "158.93932": "Theoretical m/z 158.939905, Mass diff 0.001 (3.68 ppm), SMILES OC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H4Cl2O-3H]+, Rule of HR True", "164.90524": "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3", "176.90517": "Theoretical m/z 176.906015, Mass diff 0.001 (4.78 ppm), SMILES C1=CC(=C(C(=C1)Cl)Cl)Cl, Annotation [C6H3Cl3-3H]+, Rule of HR True", "178.90213": "Theoretical m/z 178.898886, Mass diff -0.004 (0 ppm), Formula C3H3Cl4", "180.8997": "Theoretical m/z 180.901473, Mass diff 0.001 (0 ppm), Formula C5Cl3O", "182.897": "Theoretical m/z 182.8938, Mass diff -0.004 (0 ppm), Formula C2H3Cl4O", "226.92047": "Theoretical m/z 226.922208, Mass diff 0.001 (0 ppm), Formula C10H2Cl3", "254.91538": "Theoretical m/z 254.917123, Mass diff 0.001 (0 ppm), Formula C11H2Cl3O", "296.85803": "Theoretical m/z 296.859913, Mass diff 0.001 (0 ppm), Formula C10H2Cl5", "300.85217": "Theoretical m/z 300.854828, Mass diff 0.002 (0 ppm), Formula C9H2Cl5O", "324.8526": "Theoretical m/z 324.854828, Mass diff 0.002 (0 ppm), Formula C11H2Cl5O", "328.84668": "Theoretical m/z 328.849743, Mass diff 0.003 (0 ppm), Formula C10H2Cl5O2", "356.84149": "Theoretical m/z 356.836591, Mass diff -0.005 (0 ppm), Formula C12H3Cl6", "387.81625": "Theoretical m/z 387.818055, Mass diff 0.002 (4.65 ppm), SMILES O1C3=CC(=C(C=C3(OC2=C1C(=C(C(=C2Cl)Cl)Cl)Cl))Cl)Cl, Annotation [C12H2Cl6O2]+, Rule of HR False"}, "num_peaks": "90", "compound_name": "1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin", "retention_time": null, "retention_index": 2796.5, "precursor_mz": 389.813293457031, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01478, 89668.0], [83.97583, 57215.0], [84.04407, 61287.0], [85.0069, 79148.0], [85.10082, 81874.0], [86.9629, 93002.0], [87.02263, 90924.0], [94.96787, 72117.0], [95.97564, 50491.0], [96.98356, 189841.0], [98.98054, 57441.0], [107.97566, 67217.0], [108.98353, 103672.0], [110.96266, 102282.0], [112.97836, 130142.0], [117.93658, 138533.0], [119.93368, 118942.0], [129.93658, 105192.0], [130.94437, 230812.0], [131.94292, 369573.0], [132.94136, 141949.0], [141.93649, 252542.0], [143.93344, 192080.0], [152.90523, 78503.0], [154.90216, 90233.0], [158.93932, 91899.0], [159.93765, 106213.0], [162.42618, 93510.0], [163.42454, 158684.0], [164.4232, 100238.0], [164.90524, 118019.0], [166.90224, 130731.0], [176.90517, 54183.0], [178.90213, 59835.0], [180.8997, 64014.0], [182.897, 58406.0], [191.95181, 212255.0], [193.90781, 366167.0], [193.94888, 148605.0], [194.90631, 426773.0], [195.40808, 55591.0], [195.90485, 368299.0], [196.90337, 143223.0], [207.03134, 98706.0], [226.92047, 142530.0], [227.90945, 72832.0], [228.91762, 133160.0], [254.91538, 134552.0], [256.91248, 145751.0], [261.88931, 927194.0], [262.8923, 100961.0], [263.88635, 1183622.0], [264.88962, 127304.0], [265.88342, 555330.0], [266.88648, 64829.0], [267.88052, 119257.0], [289.88437, 80500.0], [291.8812, 99904.0], [296.85803, 159636.0], [298.85492, 257882.0], [300.85217, 154769.0], [317.87851, 104957.0], [319.87567, 133844.0], [321.8912, 72690.0], [324.8526, 1262208.0], [325.85599, 153923.0], [326.84967, 2054361.0], [327.85297, 237626.0], [328.84668, 1287025.0], [329.85025, 155594.0], [330.84366, 418624.0], [332.84097, 62282.0], [352.84738, 398300.0], [353.85516, 72636.0], [354.84448, 631215.0], [355.85208, 124021.0], [356.84149, 422482.0], [357.84967, 84097.0], [358.83838, 136644.0], [387.81625, 2650596.0], [388.81967, 342415.0], [389.81326, 5015280.0], [390.81659, 636734.0], [391.81024, 4034112.0], [392.81351, 528415.0], [393.80704, 1693016.0], [394.81049, 227318.0], [395.80405, 390456.0], [396.80746, 50570.0], [397.80087, 52807.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12HCl7O2", "inchikey": "WCLNVRQZUKYVAI-UHFFFAOYSA-N", "smiles": "C1=C2C(=C(C(=C1Cl)Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"86.96284": "Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO", "94.96786": "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl", "110.96266": "Theoretical m/z 110.963767, Mass diff 0.001 (0 ppm), Formula C5ClO", "118.9445": "Theoretical m/z 118.94553, Mass diff 0 (0 ppm), Formula C4HCl2", "130.94429": "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2", "142.94429": "Theoretical m/z 142.944986, Mass diff 0.001 (4.87 ppm), SMILES C1=CC=C(C(=C1)Cl)Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True", "146.93893": "Theoretical m/z 146.940445, Mass diff 0.001 (0 ppm), Formula C5HCl2O", "152.90524": "Theoretical m/z 152.906558, Mass diff 0.001 (0 ppm), Formula C4Cl3", "164.90527": "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3", "180.89972": "Theoretical m/z 180.901473, Mass diff 0.001 (0 ppm), Formula C5Cl3O", "260.88162": "Theoretical m/z 260.883236, Mass diff 0.001 (0 ppm), Formula C10HCl4", "264.87558": "Theoretical m/z 264.87815, Mass diff 0.002 (0 ppm), Formula C9HCl4O", "288.87625": "Theoretical m/z 288.87815, Mass diff 0.001 (0 ppm), Formula C11HCl4O", "292.8703": "Theoretical m/z 292.873065, Mass diff 0.002 (0 ppm), Formula C10HCl4O2", "330.81897": "Theoretical m/z 330.820941, Mass diff 0.001 (0 ppm), Formula C10HCl6", "334.81317": "Theoretical m/z 334.815856, Mass diff 0.002 (0 ppm), Formula C9HCl6O", "358.81348": "Theoretical m/z 358.815856, Mass diff 0.002 (0 ppm), Formula C11HCl6O", "362.80759": "Theoretical m/z 362.81077, Mass diff 0.003 (0 ppm), Formula C10HCl6O2", "390.80246": "Theoretical m/z 390.797619, Mass diff -0.005 (0 ppm), Formula C12H2Cl7", "421.77728": "Theoretical m/z 421.779084, Mass diff 0.002 (4.28 ppm), SMILES O1C3=CC(=C(C(=C3(OC2=C1C(=C(C(=C2Cl)Cl)Cl)Cl))Cl)Cl)Cl, Annotation [C12HCl7O2]+, Rule of HR False"}, "num_peaks": "112", "compound_name": "1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin", "retention_time": null, "retention_index": 2956.7, "precursor_mz": 425.771240234375, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[70.07742, 55811.0], [83.97584, 124375.0], [84.09301, 63580.0], [85.1008, 44180.0], [86.96284, 89725.0], [94.96786, 112366.0], [95.97572, 124441.0], [96.99341, 54076.0], [107.97562, 255652.0], [109.97269, 74748.0], [110.96266, 76834.0], [112.95611, 46242.0], [117.93664, 177057.0], [118.9445, 93770.0], [119.9336, 120800.0], [120.94147, 64975.0], [129.9366, 113390.0], [130.94429, 136394.0], [131.43893, 45910.0], [131.93356, 81863.0], [132.94145, 98595.0], [141.93649, 326110.0], [142.94429, 121606.0], [143.93353, 207083.0], [144.94148, 68912.0], [146.93893, 50308.0], [147.92473, 178266.0], [148.92325, 361165.0], [149.92183, 178166.0], [150.92041, 57772.0], [152.90524, 99486.0], [154.90221, 105846.0], [155.97501, 73447.0], [164.90527, 102741.0], [166.90224, 99132.0], [175.91954, 62617.0], [176.91806, 187085.0], [177.91649, 78704.0], [178.90205, 89972.0], [178.96372, 100207.0], [179.40636, 83250.0], [180.40497, 172769.0], [180.89972, 91042.0], [181.4035, 141674.0], [182.40202, 65541.0], [182.89693, 55144.0], [189.87094, 43454.0], [192.97932, 44894.0], [207.03137, 179836.0], [210.88806, 211692.0], [211.88673, 511796.0], [212.38829, 61729.0], [212.88522, 451317.0], [213.38704, 59068.0], [213.88376, 292831.0], [214.8824, 81431.0], [225.91263, 283898.0], [227.90978, 255517.0], [229.90692, 83931.0], [260.88162, 139351.0], [261.87067, 47021.0], [262.87857, 158807.0], [264.87558, 90913.0], [288.87625, 138480.0], [290.87338, 178437.0], [292.8703, 87079.0], [295.85001, 696813.0], [296.85355, 75529.0], [297.84705, 1126608.0], [298.85007, 133044.0], [299.84409, 755166.0], [300.84735, 68388.0], [301.84116, 234051.0], [323.84454, 63969.0], [325.84186, 123180.0], [326.8501, 77797.0], [327.8392, 77567.0], [330.81897, 134742.0], [332.81604, 222983.0], [334.81317, 195193.0], [336.80984, 78154.0], [351.84003, 90448.0], [353.83649, 162852.0], [355.8342, 106276.0], [358.81348, 924261.0], [359.8169, 111888.0], [360.81058, 1761950.0], [361.81375, 198494.0], [362.80759, 1409802.0], [363.81067, 159081.0], [364.80456, 630755.0], [365.80817, 68402.0], [366.80151, 139753.0], [386.80829, 208596.0], [387.81595, 107118.0], [388.80539, 412518.0], [389.81335, 180327.0], [390.80246, 338341.0], [391.80994, 151320.0], [392.79974, 152128.0], [393.80707, 67545.0], [421.77728, 1936122.0], [422.78058, 252312.0], [423.77426, 4311631.0], [424.77759, 568034.0], [425.77124, 4126381.0], [426.77435, 534219.0], [427.76782, 2193466.0], [428.77124, 284870.0], [429.7648, 701857.0], [430.76816, 99014.0], [431.76166, 130159.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H12O", "inchikey": "ZFMSMUAANRJZFM-UHFFFAOYSA-N", "smiles": "COC1=CC=C(C=C1)CC=C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01513": "Theoretical m/z 74.015103, Mass diff 0 (0.37 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "76.03078": "Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-2H]+, Rule of HR False", "77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04646": "Theoretical m/z 78.046403, Mass diff 0 (0.73 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "89.03861": "Theoretical m/z 89.038575, Mass diff 0 (0.39 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-3H]+, Rule of HR True", "90.04645": "Theoretical m/z 90.046401, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-2H]+, Rule of HR False", "91.05427": "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "102.04646": "Theoretical m/z 102.046398, Mass diff 0 (0.6 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-4H]+, Rule of HR False", "103.05427": "Theoretical m/z 103.054223, Mass diff 0 (0.45 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-3H]+, Rule of HR True", "104.06206": "Theoretical m/z 104.062048, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-2H]+, Rule of HR False", "105.06993": "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-H]+, Rule of HR True", "107.04917": "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "115.05426": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06207": "Theoretical m/z 116.062048, Mass diff 0 (0.19 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10-2H]+, Rule of HR False", "117.06987": "Theoretical m/z 117.069873, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10-H]+, Rule of HR True", "119.08556": "Theoretical m/z 119.085524, Mass diff 0 (0.31 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10+H]+, Rule of HR True", "121.06479": "Theoretical m/z 121.064792, Mass diff 0 (0.02 ppm), SMILES *CC1=CC=C(OC)C=C1, Annotation [C8H10O-H]+, Rule of HR True", "131.04919": "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O", "132.05699": "Theoretical m/z 132.056967, Mass diff 0 (0.17 ppm), SMILES *OC1=CC=C(C=C1)CC=C, Annotation [C9H10O-2H]+, Rule of HR False", "133.06482": "Theoretical m/z 133.064792, Mass diff 0 (0.21 ppm), SMILES *OC1=CC=C(C=C1)CC=C, Annotation [C9H10O-H]+, Rule of HR True", "147.08041": "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O", "148.08815": "Theoretical m/z 148.088273, Mass diff 0 (0.83 ppm), SMILES O(C1=CC=C(C=C1)CC=C)C, Annotation [C10H12O]+, Rule of HR False"}, "num_peaks": "29", "compound_name": "Estragole", "retention_time": null, "retention_index": 1202.2, "precursor_mz": 148.08815, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01513, 433532.0], [76.03078, 483924.0], [77.0386, 8365457.0], [78.04646, 4692553.0], [79.04168, 3352284.0], [89.03861, 2459164.0], [90.04645, 560604.0], [91.05427, 18015294.0], [92.05762, 1599755.0], [102.04646, 1172900.0], [103.05427, 6749555.0], [104.06206, 1355521.0], [105.06993, 9782420.0], [106.07327, 970145.0], [107.04917, 615623.0], [115.05426, 16783564.0], [116.06207, 5539473.0], [117.06987, 19592694.0], [118.07322, 2317303.0], [119.08556, 2206892.0], [121.06479, 12931898.0], [122.06815, 995290.0], [131.04919, 2400102.0], [132.05699, 1659959.0], [133.06482, 5294918.0], [134.06818, 536167.0], [147.08041, 34163156.0], [148.08815, 30406186.0], [149.09154, 3059958.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H12O2", "inchikey": "SESFRYSPDFLNCH-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03856": "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04644": "Theoretical m/z 90.046401, Mass diff 0 (0.44 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-2H]+, Rule of HR False", "91.05422": "Theoretical m/z 91.054226, Mass diff 0 (0.06 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "95.04915": "Theoretical m/z 95.049141, Mass diff 0 (0.1 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "105.03348": "Theoretical m/z 105.033489, Mass diff 0 (0.08 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True", "107.04908": "Theoretical m/z 107.049141, Mass diff 0 (-0.57 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "165.06976": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "166.07762": "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10", "167.08539": "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11", "193.06464": "Theoretical m/z 193.06534, Mass diff 0 (0 ppm), Formula C14H9O", "194.07245": "Theoretical m/z 194.073165, Mass diff 0 (0 ppm), Formula C14H10O", "212.08305": "Theoretical m/z 212.083176, Mass diff 0 (0.6 ppm), SMILES O=C(OCC=1C=CC=CC1)C=2C=CC=CC2, Annotation [C14H12O2]+, Rule of HR False"}, "num_peaks": "20", "compound_name": "Benzyl benzoate", "retention_time": null, "retention_index": 1776.6, "precursor_mz": 212.08305, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03856, 10000285.0], [78.04195, 938126.0], [79.04164, 2090052.0], [89.03857, 2938165.0], [90.04644, 1635453.0], [91.05422, 16525084.0], [92.05756, 922203.0], [95.04915, 419370.0], [105.03348, 32539244.0], [106.0368, 2441540.0], [107.04908, 758367.0], [152.06194, 609541.0], [165.06976, 1762550.0], [166.07762, 724468.0], [167.08539, 6933510.0], [168.08878, 1500957.0], [193.06464, 407508.0], [194.07245, 13609259.0], [195.07578, 1930031.0], [212.08305, 2081700.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H14O2", "inchikey": "NGHOLYJTSCBCGC-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)COC(=O)C=CC2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.0151": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02296": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03078": "Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04642": "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "89.03859": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04647": "Theoretical m/z 90.046401, Mass diff 0 (0.77 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-2H]+, Rule of HR False", "91.05424": "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "95.04915": "Theoretical m/z 95.049141, Mass diff 0 (0.1 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "102.04642": "Theoretical m/z 102.046401, Mass diff 0 (0.19 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-2H]+, Rule of HR False", "103.05421": "Theoretical m/z 103.054226, Mass diff 0 (0.15 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-H]+, Rule of HR True", "104.06203": "Theoretical m/z 104.062051, Mass diff 0 (0.2 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8]+, Rule of HR False", "105.0335": "Theoretical m/z 105.03404, Mass diff 0 (0 ppm), Formula C7H5O", "107.04915": "Theoretical m/z 107.049141, Mass diff 0 (0.08 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06204": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "131.04913": "Theoretical m/z 131.049137, Mass diff 0 (0.05 ppm), SMILES *C(=O)C=CC=1C=CC=CC1, Annotation [C9H8O-H]+, Rule of HR True", "147.04399": "Theoretical m/z 147.044056, Mass diff 0 (0.45 ppm), SMILES *OC(=O)C=CC=1C=CC=CC1, Annotation [C9H8O2-H]+, Rule of HR True", "160.05183": "Theoretical m/z 160.051886, Mass diff 0 (0.35 ppm), SMILES *COC(=O)C=CC=1C=CC=CC1, Annotation [C10H10O2-2H]+, Rule of HR False", "165.06979": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "178.07758": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.08543": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "191.0854": "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11", "193.10103": "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13", "203.08542": "Theoretical m/z 203.086075, Mass diff 0 (0 ppm), Formula C16H11", "219.08034": "Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O", "238.0988": "Theoretical m/z 238.098832, Mass diff 0 (0.13 ppm), SMILES O=C(OCC=1C=CC=CC1)C=CC=2C=CC=CC2, Annotation [C16H14O2]+, Rule of HR False"}, "num_peaks": "36", "compound_name": "Benzyl cinnamate", "retention_time": null, "retention_index": 2110.2, "precursor_mz": 238.0988, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.0151, 147036.0], [75.02296, 167708.0], [76.03078, 297841.0], [77.03857, 2943062.0], [78.04642, 562842.0], [79.04166, 827043.0], [89.03859, 983624.0], [90.04647, 350018.0], [91.05424, 10131678.0], [92.05758, 839010.0], [95.04915, 431995.0], [102.04642, 1041195.0], [103.05421, 6881438.0], [104.06203, 1560308.0], [105.0335, 515675.0], [107.04915, 170712.0], [115.05421, 4029798.0], [116.06204, 904284.0], [131.04913, 9143830.0], [132.05247, 997663.0], [147.04399, 743450.0], [160.05183, 169554.0], [165.06979, 356040.0], [178.07758, 2609704.0], [179.08543, 931411.0], [180.08878, 119307.0], [191.0854, 1697811.0], [192.09318, 11527729.0], [193.09659, 1621159.0], [193.10103, 6871272.0], [194.10431, 950942.0], [203.08542, 140059.0], [219.08034, 688993.0], [220.08832, 759191.0], [221.09137, 139322.0], [238.0988, 312402.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H12O3", "inchikey": "ZCTQGTTXIYCGGC-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2O", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "89.03862": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05424": "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "121.02838": "Theoretical m/z 121.028408, Mass diff 0 (0.23 ppm), SMILES *C(=O)C=1C=CC=CC1O, Annotation [C7H6O2-H]+, Rule of HR True", "210.06744": "Theoretical m/z 210.067526, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1C(=O)OCC=2C=CC=CC2, Annotation [C14H12O2-2H]+, Rule of HR False", "228.07799": "Theoretical m/z 228.078095, Mass diff 0 (0.46 ppm), SMILES O=C(OCC=1C=CC=CC1)C=2C=CC=CC2O, Annotation [C14H12O3]+, Rule of HR False"}, "num_peaks": "8", "compound_name": "Benzyl salicylate", "retention_time": null, "retention_index": 1882.4, "precursor_mz": 228.07799, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03857, 431016.0], [79.04166, 501621.0], [89.03862, 913237.0], [91.05424, 42685428.0], [92.0575, 3918150.0], [121.02838, 991416.0], [210.06744, 947880.0], [228.07799, 1116280.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H16O", "inchikey": "DSSYKIVIOFKYAU-UHFFFAOYSA-N", "smiles": "CC1(C2CCC1(C(=O)C2)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.0386": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "80.06204": "Theoretical m/z 80.062052, Mass diff 0 (0.15 ppm), SMILES *C(*)C(C)(C)C(*)(*)C, Annotation [C6H14-6H]+, Rule of HR False", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08552": "Theoretical m/z 83.085527, Mass diff 0 (0.08 ppm), SMILES *C(*)C(C)(C)C(*)(*)C, Annotation [C6H14-3H]+, Rule of HR True", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06992": "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-5H]+, Rule of HR True", "95.08552": "Theoretical m/z 95.085527, Mass diff 0 (0.07 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-3H]+, Rule of HR True", "105.06988": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08556": "Theoretical m/z 107.085525, Mass diff 0 (0.33 ppm), SMILES *CC1CCC(*)(*)C1(C)C, Annotation [C8H16-5H]+, Rule of HR True", "108.09333": "Theoretical m/z 108.09335, Mass diff 0 (0.18 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-4H]+, Rule of HR False", "109.10117": "Theoretical m/z 109.101175, Mass diff 0 (0.04 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-3H]+, Rule of HR True", "137.09607": "Theoretical m/z 137.096088, Mass diff 0 (0.13 ppm), SMILES *C12C(=O)CC(CC1)C2(C)C, Annotation [C9H14O-H]+, Rule of HR True", "152.11949": "Theoretical m/z 152.119569, Mass diff 0 (0.52 ppm), SMILES O=C1CC2CCC1(C)C2(C)C, Annotation [C10H16O]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "Camphor", "retention_time": null, "retention_index": 1156.5, "precursor_mz": 152.11949, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.0386, 1926555.0], [78.03387, 466982.0], [79.04166, 5408103.0], [80.06204, 3028398.0], [81.06988, 15651765.0], [82.07323, 1458468.0], [83.08552, 1332498.0], [91.05426, 3096632.0], [92.05765, 318273.0], [93.06992, 9042472.0], [94.07329, 766166.0], [95.08552, 31268822.0], [96.08886, 2387253.0], [105.06988, 323777.0], [107.08556, 350302.0], [108.09333, 14261850.0], [109.10117, 6993814.0], [110.10899, 1180636.0], [137.09607, 1382040.0], [152.11949, 2934847.0], [153.12285, 328381.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H18O", "inchikey": "WEEGYLXZBRQIMU-UHFFFAOYSA-N", "smiles": "CC1(C2CCC(O1)(CC2)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"71.04917": "Theoretical m/z 71.04969, Mass diff 0 (0 ppm), Formula C4H7O", "77.03862": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08554": "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11", "84.09339": "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06207": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06993": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C1CCC(*)(C)CC1, Annotation [C7H14-3H]+, Rule of HR True", "96.09336": "Theoretical m/z 96.093352, Mass diff 0 (0.09 ppm), SMILES *C1CCC(*)(C)CC1, Annotation [C7H14-2H]+, Rule of HR False", "97.06484": "Theoretical m/z 97.064789, Mass diff 0 (0.53 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True", "105.06992": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.07774": "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10", "107.08556": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "108.09336": "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12", "110.07263": "Theoretical m/z 110.072613, Mass diff 0 (0.15 ppm), SMILES *C1CCC(*)(OC1(*)C)C, Annotation [C7H14O-4H]+, Rule of HR False", "111.08046": "Theoretical m/z 111.080438, Mass diff 0 (0.2 ppm), SMILES *C1CCC(*)(OC1(*)C)C, Annotation [C7H14O-3H]+, Rule of HR True", "121.10119": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "125.09611": "Theoretical m/z 125.096094, Mass diff 0 (0.13 ppm), SMILES *C1CCC(*)(OC1(C)C)C, Annotation [C8H16O-3H]+, Rule of HR True", "139.11172": "Theoretical m/z 139.111744, Mass diff 0 (0.17 ppm), SMILES *C1(OC2(C)CCC1CC2)C, Annotation [C9H16O-H]+, Rule of HR True", "154.13515": "Theoretical m/z 154.135212, Mass diff 0 (0.4 ppm), SMILES *C(OC1(C)CC[CH]CC1)(C)C, Annotation [C10H19O-H]+, Rule of HR True"}, "num_peaks": "33", "compound_name": "Eucalyptol", "retention_time": null, "retention_index": 1037.8, "precursor_mz": 154.13515, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[70.07324, 365567.0], [71.04917, 1280764.0], [77.03862, 1679679.0], [79.04168, 5654658.0], [80.04501, 735426.0], [81.0699, 8028437.0], [82.07326, 383786.0], [83.08554, 1555164.0], [84.09339, 3649017.0], [91.05428, 2422047.0], [92.06207, 452486.0], [93.06993, 14282294.0], [94.07328, 1776853.0], [95.08556, 2588909.0], [96.09336, 2115295.0], [97.06484, 181761.0], [105.06992, 293375.0], [106.07774, 213256.0], [107.08556, 1504362.0], [108.09336, 4438212.0], [109.09676, 621510.0], [110.07263, 259139.0], [111.08046, 5753359.0], [112.08381, 354631.0], [121.10119, 1493782.0], [125.09611, 4671456.0], [126.09946, 437970.0], [136.1247, 1488295.0], [137.12805, 154333.0], [139.11172, 11739227.0], [140.11508, 1226432.0], [154.13515, 1779026.0], [155.13838, 186376.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H6O2", "inchikey": "ZYGHJZDHTFUPRJ-UHFFFAOYSA-N", "smiles": "C1=CC=C2C(=C1)C=CC(=O)O2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01514": "Theoretical m/z 74.015103, Mass diff 0 (0.51 ppm), SMILES *C=1C=CC=CC1*, Annotation [C6H6-4H]+, Rule of HR False", "86.01514": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "89.0386": "Theoretical m/z 89.038575, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1C(*)*, Annotation [C7H8-3H]+, Rule of HR True", "90.04643": "Theoretical m/z 90.046401, Mass diff 0 (0.33 ppm), SMILES *C=1C=CC=CC1C(*)*, Annotation [C7H8-2H]+, Rule of HR False", "92.0257": "Theoretical m/z 92.025664, Mass diff 0 (0.39 ppm), SMILES *OC=1C=CC=CC1*, Annotation [C6H6O-2H]+, Rule of HR False", "118.04131": "Theoretical m/z 118.041319, Mass diff 0 (0.08 ppm), SMILES *OC=1C=CC=CC1C=C*, Annotation [C8H8O-2H]+, Rule of HR False", "146.03621": "Theoretical m/z 146.036225, Mass diff 0 (0.1 ppm), SMILES O=C1OC=2C=CC=CC2C=C1, Annotation [C9H6O2]+, Rule of HR False"}, "num_peaks": "10", "compound_name": "Coumarin", "retention_time": null, "retention_index": 1446.8, "precursor_mz": 146.03621, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01514, 418610.0], [86.01514, 465083.0], [89.0386, 15246661.0], [90.04643, 10795154.0], [91.0498, 770538.0], [92.0257, 437894.0], [118.04131, 31307230.0], [119.04467, 2651082.0], [146.03621, 18322200.0], [147.03954, 1831139.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H16", "inchikey": "XMGQYMWWDOXHJM-UHFFFAOYSA-N", "smiles": "CC1=CCC(CC1)C(=C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03864": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "89.03862": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.0543": "Theoretical m/z 91.054229, Mass diff 0 (0.78 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-5H]+, Rule of HR True", "92.06211": "Theoretical m/z 92.062054, Mass diff 0 (0.61 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-4H]+, Rule of HR False", "93.06995": "Theoretical m/z 93.069879, Mass diff 0 (0.76 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-3H]+, Rule of HR True", "94.07774": "Theoretical m/z 94.077704, Mass diff 0 (0.38 ppm), SMILES *C1CC=C(C)CC1, Annotation [C7H12-2H]+, Rule of HR False", "95.08557": "Theoretical m/z 95.085529, Mass diff 0 (0.43 ppm), SMILES *C1CC=C(C)CC1, Annotation [C7H12-H]+, Rule of HR True", "103.0543": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06997": "Theoretical m/z 105.069879, Mass diff 0 (0.87 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-3H]+, Rule of HR True", "106.07778": "Theoretical m/z 106.077704, Mass diff 0 (0.72 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-2H]+, Rule of HR False", "107.08558": "Theoretical m/z 107.085529, Mass diff 0 (0.48 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-H]+, Rule of HR True", "108.09338": "Theoretical m/z 108.093354, Mass diff 0 (0.24 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12]+, Rule of HR False", "115.05427": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.10121": "Theoretical m/z 121.101177, Mass diff 0 (0.27 ppm), SMILES *C1=CCC(C(=C)C)CC1, Annotation [C9H14-H]+, Rule of HR True", "136.1247": "Theoretical m/z 136.12465, Mass diff 0 (0.37 ppm), SMILES C=C(C)C1CC=C(C)CC1, Annotation [C10H16]+, Rule of HR False"}, "num_peaks": "24", "compound_name": "Limonene", "retention_time": null, "retention_index": 1032.9, "precursor_mz": 136.1247, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03864, 8246790.0], [78.03393, 1764476.0], [79.0417, 18816324.0], [80.04501, 3673388.0], [81.06992, 2135769.0], [83.04918, 311014.0], [89.03862, 295801.0], [91.0543, 17995308.0], [92.06211, 10077935.0], [93.06995, 25567012.0], [94.07774, 13565374.0], [95.08557, 3666852.0], [97.06487, 2255899.0], [103.0543, 713222.0], [105.06997, 3084284.0], [106.07778, 541803.0], [107.08558, 5924092.0], [108.09338, 1115256.0], [111.0805, 678866.0], [115.05427, 507842.0], [119.08559, 537875.0], [121.10121, 6260196.0], [122.10454, 589702.0], [136.1247, 710005.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H22O", "inchikey": "JRJBVWJSTHECJK-LUAWRHEFSA-N", "smiles": "CC1=CCCC(C1/C=C(/C)\\C(=O)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03857": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05421": "Theoretical m/z 79.054229, Mass diff 0 (0.24 ppm), SMILES *CCC=C(C)C(*)*, Annotation [C6H12-5H]+, Rule of HR True", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05421": "Theoretical m/z 91.054229, Mass diff 0 (0.21 ppm), SMILES *C=C(C)C(*)C=C(*)C, Annotation [C7H12-5H]+, Rule of HR True", "93.06989": "Theoretical m/z 93.069879, Mass diff 0 (0.12 ppm), SMILES *C=C(C)C(*)C=C(*)C, Annotation [C7H12-3H]+, Rule of HR True", "95.04913": "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "103.0542": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06989": "Theoretical m/z 105.069877, Mass diff 0 (0.13 ppm), SMILES *C(=CC(*)C(=CC*)C)C, Annotation [C8H14-5H]+, Rule of HR True", "106.0777": "Theoretical m/z 106.077702, Mass diff 0 (0.02 ppm), SMILES *C1=CCCC(C)(C)C1*, Annotation [C8H14-4H]+, Rule of HR False", "107.08549": "Theoretical m/z 107.085527, Mass diff 0 (0.34 ppm), SMILES *C1=CCCC(C)(C)C1*, Annotation [C8H14-3H]+, Rule of HR True", "109.06477": "Theoretical m/z 109.06479, Mass diff 0 (0.18 ppm), SMILES *C(=CC(*)C(*)(*)C)C(=O)C, Annotation [C7H12O-3H]+, Rule of HR True", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06982": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.0855": "Theoretical m/z 119.085525, Mass diff 0 (0.21 ppm), SMILES *C(=CC(*)C(=CCC*)C)C, Annotation [C9H16-5H]+, Rule of HR True", "121.10114": "Theoretical m/z 121.101175, Mass diff 0 (0.29 ppm), SMILES *C1=CCCC(C)(C)C1C(*)*, Annotation [C9H16-3H]+, Rule of HR True", "122.07256": "Theoretical m/z 122.072613, Mass diff 0 (0.43 ppm), SMILES *C(C=C(C(=O)C)C)C(*)(*)C, Annotation [C8H14O-4H]+, Rule of HR False", "123.08036": "Theoretical m/z 123.080438, Mass diff 0 (0.63 ppm), SMILES *C(C=C(C(=O)C)C)C(*)(*)C, Annotation [C8H14O-3H]+, Rule of HR True", "131.08553": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "133.10115": "Theoretical m/z 133.10118, Mass diff 0 (0.23 ppm), SMILES *C=C(C)C(C=C(*)C)C(*)(C)C, Annotation [C10H18-5H]+, Rule of HR True", "134.10899": "Theoretical m/z 134.109005, Mass diff 0 (0.11 ppm), SMILES *C=C(C)C(C=C(*)C)C(*)(C)C, Annotation [C10H18-4H]+, Rule of HR False", "135.08035": "Theoretical m/z 135.080438, Mass diff 0 (0.65 ppm), SMILES *C=C(C)C(*)C=C(C(=O)C)C, Annotation [C9H14O-3H]+, Rule of HR True", "145.10101": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "149.09598": "Theoretical m/z 149.096094, Mass diff 0 (0.76 ppm), SMILES *CC=C(C)C(*)C=C(C(=O)C)C, Annotation [C10H16O-3H]+, Rule of HR True", "163.14796": "Theoretical m/z 163.148121, Mass diff 0 (0.98 ppm), SMILES *C(=CC1C(=CCCC1(C)C)C)C, Annotation [C12H20-H]+, Rule of HR True", "191.14285": "Theoretical m/z 191.143039, Mass diff 0 (0.99 ppm), SMILES *C(=CC1C(=CCCC1(C)C)C)C(=O)C, Annotation [C13H20O-H]+, Rule of HR True", "206.1664": "Theoretical m/z 206.16652, Mass diff 0 (0.58 ppm), SMILES O=C(C(=CC1C(=CCCC1(C)C)C)C)C, Annotation [C14H22O]+, Rule of HR False"}, "num_peaks": "32", "compound_name": "Isomethyl-alpha-ionone", "retention_time": null, "retention_index": 1479.9, "precursor_mz": 206.1664, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03857, 3850046.0], [78.03384, 729946.0], [79.05421, 8470674.0], [81.06988, 868735.0], [91.05421, 19043572.0], [92.05756, 1536483.0], [93.06989, 3205402.0], [95.04913, 1839285.0], [103.0542, 810065.0], [105.06989, 8443182.0], [106.0777, 2014082.0], [107.08549, 30161004.0], [108.08884, 2350779.0], [109.06477, 2749734.0], [115.05418, 1704676.0], [117.06982, 1817285.0], [119.0855, 1911833.0], [121.10114, 1447780.0], [122.07256, 721029.0], [123.08036, 8940262.0], [131.08553, 618276.0], [133.10115, 785071.0], [134.10899, 906243.0], [135.08035, 59527064.0], [136.08371, 4431570.0], [145.10101, 598275.0], [149.09598, 2037649.0], [150.10378, 11015068.0], [151.10713, 1217273.0], [163.14796, 1078953.0], [191.14285, 5548008.0], [206.1664, 989715.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H22O", "inchikey": "NSSHGPBKKVJJMM-PKNBQFBNSA-N", "smiles": "CC1=C(C(CCC1)(C)C)/C=C(\\C)/C(=O)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03864": "Theoretical m/z 77.038573, Mass diff 0 (0.87 ppm), SMILES *C(C=C(*)C)=C(*)C, Annotation [C6H10-5H]+, Rule of HR True", "91.0543": "Theoretical m/z 91.054229, Mass diff 0 (0.78 ppm), SMILES *C(C=C(*)C)=C(C)C*, Annotation [C7H12-5H]+, Rule of HR True", "93.06995": "Theoretical m/z 93.069879, Mass diff 0 (0.76 ppm), SMILES *C(C=C(*)C)=C(C)C*, Annotation [C7H12-3H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085529, Mass diff 0 (0.33 ppm), SMILES *C(C=C(*)C)=C(C)C*, Annotation [C7H12-H]+, Rule of HR True", "105.06995": "Theoretical m/z 105.069877, Mass diff 0 (0.7 ppm), SMILES *C(C=C(*)C)=C(C)CC*, Annotation [C8H14-5H]+, Rule of HR True", "107.08557": "Theoretical m/z 107.085527, Mass diff 0 (0.4 ppm), SMILES *C1=C(*)C(C)(C)CCC1, Annotation [C8H14-3H]+, Rule of HR True", "109.06485": "Theoretical m/z 109.064792, Mass diff 0 (0.53 ppm), SMILES *C(C=C(*)C(=O)C)=C(*)C, Annotation [C7H10O-H]+, Rule of HR True", "115.05428": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06991": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08557": "Theoretical m/z 119.085525, Mass diff 0 (0.38 ppm), SMILES *C(C=C(*)C)=C(C)CCC*, Annotation [C9H16-5H]+, Rule of HR True", "121.06481": "Theoretical m/z 121.06479, Mass diff 0 (0.16 ppm), SMILES *C(C=C(C(=O)C)C)=C(*)C, Annotation [C8H12O-3H]+, Rule of HR True", "123.08044": "Theoretical m/z 123.08044, Mass diff 0 (0 ppm), SMILES *C(C=C(C(=O)C)C)=C(*)C, Annotation [C8H12O-H]+, Rule of HR True", "131.0856": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "133.10123": "Theoretical m/z 133.10118, Mass diff 0 (0.37 ppm), SMILES *C(=CC(=C(C)C*)C(*)(C)C)C, Annotation [C10H18-5H]+, Rule of HR True", "135.08048": "Theoretical m/z 135.080438, Mass diff 0 (0.31 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)C*, Annotation [C9H14O-3H]+, Rule of HR True", "136.08829": "Theoretical m/z 136.088263, Mass diff 0 (0.2 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)C*, Annotation [C9H14O-2H]+, Rule of HR False", "137.09613": "Theoretical m/z 137.096088, Mass diff 0 (0.31 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)C*, Annotation [C9H14O-H]+, Rule of HR True", "145.10117": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "147.11678": "Theoretical m/z 147.11683, Mass diff 0 (0.34 ppm), SMILES *C(*)=CC1=C(C)CCCC1(C)C, Annotation [C11H18-3H]+, Rule of HR True", "149.09608": "Theoretical m/z 149.096094, Mass diff 0 (0.09 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)CC*, Annotation [C10H16O-3H]+, Rule of HR True", "161.0961": "Theoretical m/z 161.096099, Mass diff 0 (0.01 ppm), SMILES *C(=CC(=C(C)C*)C(*)(C)C)C(=O)C, Annotation [C11H18O-5H]+, Rule of HR True", "163.11172": "Theoretical m/z 163.111749, Mass diff 0 (0.18 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)CCC*, Annotation [C11H18O-3H]+, Rule of HR True", "173.1324": "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17", "175.11171": "Theoretical m/z 175.111749, Mass diff 0 (0.22 ppm), SMILES *C(=O)C(*)=CC1=C(C)CCCC1(C)C, Annotation [C12H18O-3H]+, Rule of HR True", "176.11955": "Theoretical m/z 176.119574, Mass diff 0 (0.14 ppm), SMILES *C(=O)C(*)=CC1=C(C)CCCC1(C)C, Annotation [C12H18O-2H]+, Rule of HR False", "191.14296": "Theoretical m/z 191.143039, Mass diff 0 (0.42 ppm), SMILES *C(=CC1=C(C)CCCC1(C)C)C(=O)C, Annotation [C13H20O-H]+, Rule of HR True"}, "num_peaks": "31", "compound_name": "delta-Iraldeine", "retention_time": null, "retention_index": 1500.3, "precursor_mz": 205.15871, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03864, 123835.0], [79.04169, 106416.0], [91.0543, 364610.0], [93.06995, 126107.0], [95.08556, 143747.0], [105.06995, 286002.0], [107.08557, 148811.0], [109.06485, 99709.0], [115.05428, 93536.0], [117.06991, 80321.0], [119.08557, 115312.0], [121.06481, 173327.0], [123.08044, 176860.0], [128.0495, 42038.0], [131.0856, 89075.0], [133.10123, 77309.0], [135.08048, 193165.0], [136.08829, 172110.0], [137.09613, 46582.0], [145.10117, 50225.0], [147.11678, 44906.0], [149.09608, 272842.0], [150.10384, 53626.0], [161.0961, 207088.0], [163.11172, 109517.0], [173.1324, 66078.0], [175.11171, 119212.0], [176.11955, 472533.0], [177.12292, 67456.0], [191.14296, 4151788.0], [192.14627, 540478.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H10O2", "inchikey": "ZMQAAUBTXCXRIC-UHFFFAOYSA-N", "smiles": "C=CCC1=CC2=C(C=C1)OCO2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01514": "Theoretical m/z 74.015103, Mass diff 0 (0.51 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02299": "Theoretical m/z 75.022928, Mass diff 0 (0.83 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-3H]+, Rule of HR True", "76.0308": "Theoretical m/z 76.030753, Mass diff 0 (0.62 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-2H]+, Rule of HR False", "77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04645": "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False", "89.0386": "Theoretical m/z 89.038575, Mass diff 0 (0.28 ppm), SMILES *C1=CC=C(C=C1*)C*, Annotation [C7H8-3H]+, Rule of HR True", "91.05428": "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *C1=CC=C(C=C1*)C*, Annotation [C7H8-H]+, Rule of HR True", "95.04919": "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "102.04645": "Theoretical m/z 102.046398, Mass diff 0 (0.51 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-4H]+, Rule of HR False", "103.05426": "Theoretical m/z 103.054223, Mass diff 0 (0.36 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-3H]+, Rule of HR True", "104.06206": "Theoretical m/z 104.062048, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-2H]+, Rule of HR False", "105.06993": "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-H]+, Rule of HR True", "106.04137": "Theoretical m/z 106.041319, Mass diff 0 (0.48 ppm), SMILES *OC1=CC(=CC=C1*)C*, Annotation [C7H8O-2H]+, Rule of HR False", "115.05426": "Theoretical m/z 115.054223, Mass diff 0 (0.32 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-3H]+, Rule of HR True", "116.06204": "Theoretical m/z 116.062048, Mass diff 0 (0.07 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-2H]+, Rule of HR False", "117.06986": "Theoretical m/z 117.069873, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-H]+, Rule of HR True", "119.04919": "Theoretical m/z 119.049142, Mass diff 0 (0.4 ppm), SMILES *C1=CC=C(C=C1OC*)C*, Annotation [C8H10O-3H]+, Rule of HR True", "131.04918": "Theoretical m/z 131.049142, Mass diff 0 (0.29 ppm), SMILES *OC1=CC(=CC=C1*)CC=C, Annotation [C9H10O-3H]+, Rule of HR True", "132.05696": "Theoretical m/z 132.056967, Mass diff 0 (0.05 ppm), SMILES *OC1=CC(=CC=C1*)CC=C, Annotation [C9H10O-2H]+, Rule of HR False", "134.03615": "Theoretical m/z 134.036231, Mass diff 0 (0.6 ppm), SMILES *CC1=CC=C2OCOC2=C1, Annotation [C8H8O2-2H]+, Rule of HR False", "135.04404": "Theoretical m/z 135.044056, Mass diff 0 (0.12 ppm), SMILES *CC1=CC=C2OCOC2=C1, Annotation [C8H8O2-H]+, Rule of HR True", "161.05968": "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2", "162.06741": "Theoretical m/z 162.067536, Mass diff 0 (0.78 ppm), SMILES O1C2=CC=C(C=C2OC1)CC=C, Annotation [C10H10O2]+, Rule of HR False"}, "num_peaks": "28", "compound_name": "Safrole", "retention_time": null, "retention_index": 1296.0, "precursor_mz": 162.06741, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01514, 526102.0], [75.02299, 308879.0], [76.0308, 989723.0], [77.0386, 9158841.0], [78.04645, 8154514.0], [89.0386, 903145.0], [91.05428, 2724468.0], [92.05759, 409742.0], [95.04919, 934322.0], [102.04645, 2343094.0], [103.05426, 14206886.0], [104.06206, 14034967.0], [105.06993, 3057557.0], [106.04137, 358306.0], [115.05426, 1486698.0], [116.06204, 295222.0], [117.06986, 283841.0], [119.04919, 735005.0], [122.06817, 322976.0], [131.04918, 20943296.0], [132.05696, 11329593.0], [133.06035, 1845920.0], [134.03615, 433967.0], [135.04404, 9596707.0], [136.04739, 664289.0], [161.05968, 9970785.0], [162.06741, 28190808.0], [163.07077, 3067274.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H22O", "inchikey": "MIZGSAALSYARKU-UHFFFAOYSA-N", "smiles": "CC1C(C2=C(C1(C)C)C(=O)CCC2)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"70.07769": "Theoretical m/z 70.077704, Mass diff 0 (0.2 ppm), SMILES CCC(C)C, Annotation [C5H12-2H]+, Rule of HR False", "77.03856": "Theoretical m/z 77.038579, Mass diff 0 (0.24 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-7H]+, Rule of HR True", "78.04641": "Theoretical m/z 78.046404, Mass diff 0 (0.08 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-6H]+, Rule of HR False", "79.05422": "Theoretical m/z 79.054229, Mass diff 0 (0.11 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-5H]+, Rule of HR True", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08551": "Theoretical m/z 83.085529, Mass diff 0 (0.23 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.09337": "Theoretical m/z 84.093354, Mass diff 0 (0.19 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12]+, Rule of HR False", "85.10115": "Theoretical m/z 85.101179, Mass diff 0 (0.34 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12+H]+, Rule of HR True", "91.05421": "Theoretical m/z 91.054227, Mass diff 0 (0.18 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-7H]+, Rule of HR True", "92.06203": "Theoretical m/z 92.062052, Mass diff 0 (0.24 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-6H]+, Rule of HR False", "93.06989": "Theoretical m/z 93.069877, Mass diff 0 (0.14 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-5H]+, Rule of HR True", "94.04132": "Theoretical m/z 94.041313, Mass diff 0 (0.07 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.04913": "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "95.08551": "Theoretical m/z 95.085525, Mass diff 0 (0.15 ppm), SMILES CC(C)CC(C)C, Annotation [C7H16-5H]+, Rule of HR True", "103.05418": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06202": "Theoretical m/z 104.06205, Mass diff 0 (0.28 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-8H]+, Rule of HR False", "105.06986": "Theoretical m/z 105.069875, Mass diff 0 (0.14 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-7H]+, Rule of HR True", "107.08548": "Theoretical m/z 107.085525, Mass diff 0 (0.42 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-5H]+, Rule of HR True", "109.10114": "Theoretical m/z 109.101175, Mass diff 0 (0.32 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06197": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06979": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08548": "Theoretical m/z 119.085525, Mass diff 0 (0.37 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-5H]+, Rule of HR True", "121.06472": "Theoretical m/z 121.06479, Mass diff 0 (0.58 ppm), SMILES O=C1C=C(CC)CCC1, Annotation [C8H12O-3H]+, Rule of HR True", "121.10109": "Theoretical m/z 121.101175, Mass diff 0 (0.7 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-3H]+, Rule of HR True", "123.11676": "Theoretical m/z 123.116825, Mass diff 0 (0.53 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-H]+, Rule of HR True", "128.06195": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06979": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08548": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "133.1011": "Theoretical m/z 133.10118, Mass diff 0 (0.6 ppm), SMILES C1=C(C)C(C)(C)CC1(C)C, Annotation [C10H18-5H]+, Rule of HR True", "135.08037": "Theoretical m/z 135.080438, Mass diff 0 (0.5 ppm), SMILES O=C1C=C(CCC1)C(C)C, Annotation [C9H14O-3H]+, Rule of HR True", "136.0881": "Theoretical m/z 136.088263, Mass diff 0 (1.2 ppm), SMILES O=C1C=C(CCC1)C(C)C, Annotation [C9H14O-2H]+, Rule of HR False", "143.08545": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "145.10106": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "147.08032": "Theoretical m/z 147.080443, Mass diff 0 (0.84 ppm), SMILES O=C1C=C(CCC1)C(C)(C)C, Annotation [C10H16O-5H]+, Rule of HR True", "147.11671": "Theoretical m/z 147.11682, Mass diff 0 (0.75 ppm), SMILES C1=C(CC)C(C)(C)CC1(C)C, Annotation [C11H20-5H]+, Rule of HR True", "149.09595": "Theoretical m/z 149.096094, Mass diff 0 (0.96 ppm), SMILES O=C1C=C(CCC1)C(C)(C)C, Annotation [C10H16O-3H]+, Rule of HR True", "158.10886": "Theoretical m/z 158.10955, Mass diff 0 (0 ppm), Formula C12H14", "159.11668": "Theoretical m/z 159.117375, Mass diff 0 (0 ppm), Formula C12H15", "161.09596": "Theoretical m/z 161.096099, Mass diff 0 (0.86 ppm), SMILES O=CC1=C(C)C(C)(C)CC1(C)C, Annotation [C11H18O-5H]+, Rule of HR True", "163.11159": "Theoretical m/z 163.111749, Mass diff 0 (0.97 ppm), SMILES O=C1C=C(CCC1)C(C)(C)CC, Annotation [C11H18O-3H]+, Rule of HR True", "165.06966": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "173.13232": "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17", "175.11157": "Theoretical m/z 175.111749, Mass diff 0 (1.02 ppm), SMILES O=C1C2=C(CCC1)C(C)(C)CC2C, Annotation [C12H18O-3H]+, Rule of HR True", "176.11932": "Theoretical m/z 176.119564, Mass diff 0 (1.39 ppm), SMILES O=CC1=C(C)C(C)(C)C(C)C1(C)C, Annotation [C12H20O-4H]+, Rule of HR False", "177.12717": "Theoretical m/z 177.127389, Mass diff 0 (1.24 ppm), SMILES O=CC1=C(C)C(C)(C)C(C)C1(C)C, Annotation [C12H20O-3H]+, Rule of HR True", "188.15579": "Theoretical m/z 188.156501, Mass diff 0 (0 ppm), Formula C14H20", "191.14282": "Theoretical m/z 191.143045, Mass diff 0 (1.18 ppm), SMILES O=CC1=C(CC)C(C)(C)C(C)C1(C)C, Annotation [C13H22O-3H]+, Rule of HR True", "206.16634": "Theoretical m/z 206.16652, Mass diff 0 (0.87 ppm), SMILES O=C1C2=C(CCC1)C(C)(C)C(C)C2(C)C, Annotation [C14H22O]+, Rule of HR False"}, "num_peaks": "65", "compound_name": "Cashmeran", "retention_time": null, "retention_index": 1493.7, "precursor_mz": 206.16634, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[70.07769, 170150.0], [77.03856, 1814540.0], [78.04641, 413217.0], [79.05422, 2463108.0], [80.05756, 249871.0], [81.06988, 663347.0], [83.08551, 238097.0], [84.09337, 225824.0], [85.10115, 161900.0], [91.05421, 7705850.0], [92.06203, 1968605.0], [93.06989, 2507284.0], [94.04132, 326314.0], [95.04913, 199492.0], [95.08551, 937654.0], [103.05418, 669563.0], [104.06202, 179308.0], [105.06986, 3613553.0], [106.0732, 378333.0], [107.08548, 6483648.0], [108.08884, 651942.0], [109.10114, 393313.0], [115.05418, 1158181.0], [116.06197, 294714.0], [117.06979, 1187358.0], [118.07759, 164341.0], [119.08548, 3174180.0], [120.08889, 528152.0], [121.06472, 409900.0], [121.10109, 6190964.0], [122.10445, 722073.0], [123.11676, 721114.0], [128.06195, 428537.0], [129.06979, 475669.0], [131.08548, 1541663.0], [132.08893, 221793.0], [133.1011, 2382331.0], [134.1044, 390642.0], [135.08037, 4377674.0], [136.0881, 605487.0], [143.08545, 340766.0], [145.10106, 1379968.0], [146.10443, 204896.0], [147.08032, 610711.0], [147.11671, 1546571.0], [148.12001, 258105.0], [149.09595, 2865356.0], [150.09921, 564037.0], [158.10886, 369370.0], [159.11668, 452141.0], [161.09596, 778786.0], [163.11159, 11112222.0], [164.11935, 2366166.0], [165.06966, 168622.0], [173.13232, 3378604.0], [174.13567, 474777.0], [175.11157, 288224.0], [176.11932, 621004.0], [177.12717, 1444692.0], [178.13046, 248007.0], [188.15579, 251143.0], [191.14282, 15899966.0], [192.14613, 2258648.0], [206.16634, 8855552.0], [207.16969, 1397502.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H24O", "inchikey": "IKTHMQYJOWTSJO-UHFFFAOYSA-N", "smiles": "CC(=O)C1=C2CCC(C2=CC(=C1)C(C)(C)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03825": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "89.0382": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "105.06944": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.0537": "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7", "116.06147": "Theoretical m/z 116.0626, Mass diff 0.001 (0 ppm), Formula C9H8", "117.06932": "Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9", "127.05358": "Theoretical m/z 127.054775, Mass diff 0.001 (0 ppm), Formula C10H7", "128.06143": "Theoretical m/z 128.062044, Mass diff 0.001 (4.8 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-6H]+, Rule of HR False", "129.06923": "Theoretical m/z 129.069869, Mass diff 0.001 (4.95 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-5H]+, Rule of HR True", "131.08493": "Theoretical m/z 131.085519, Mass diff 0.001 (4.49 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-3H]+, Rule of HR True", "139.05356": "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7", "141.06921": "Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9", "143.08485": "Theoretical m/z 143.085519, Mass diff 0.001 (4.68 ppm), SMILES C1=CC=C2C(=C1)CCC2(C)C, Annotation [C11H14-3H]+, Rule of HR True", "145.10048": "Theoretical m/z 145.101169, Mass diff 0.001 (4.75 ppm), SMILES C1=CC=C2C(=C1)CCC2(C)C, Annotation [C11H14-H]+, Rule of HR True", "153.06911": "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9", "155.08473": "Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11", "165.06906": "Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9", "169.10028": "Theoretical m/z 169.101725, Mass diff 0.001 (0 ppm), Formula C13H13", "171.11597": "Theoretical m/z 171.11682, Mass diff 0.001 (4.97 ppm), SMILES C1=CC(=CC(=C1)C(C)(C)C)C(C)C, Annotation [C13H20-5H]+, Rule of HR True", "183.07951": "Theoretical m/z 183.08099, Mass diff 0.001 (0 ppm), Formula C13H11O", "229.15759": "Theoretical m/z 229.158695, Mass diff 0.001 (4.82 ppm), SMILES O=CC=1C=C(C=C2C=1CCC2(C)C)C(C)(C)C, Annotation [C16H22O-H]+, Rule of HR True", "244.181": "Theoretical m/z 244.18216, Mass diff 0.001 (4.75 ppm), SMILES O=C(C=1C=C(C=C2C=1CCC2(C)C)C(C)(C)C)C, Annotation [C17H24O]+, Rule of HR False"}, "num_peaks": "42", "compound_name": "Celestolide", "retention_time": null, "retention_index": 1696.1, "precursor_mz": 244.181, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03825, 487857.0], [89.0382, 408829.0], [92.04346, 2593039.0], [93.05132, 721312.0], [105.06944, 463424.0], [115.0537, 2575111.0], [116.06147, 573321.0], [117.06932, 422612.0], [127.05358, 424168.0], [128.06143, 4033858.0], [129.06923, 2929392.0], [130.0771, 715921.0], [131.08493, 4207516.0], [132.08827, 369849.0], [139.05356, 404717.0], [141.06921, 2785824.0], [142.07701, 941978.0], [143.08485, 1608290.0], [145.10048, 1209648.0], [152.06128, 963460.0], [153.06911, 1078484.0], [154.07686, 546139.0], [155.08473, 1824512.0], [156.09254, 1000989.0], [157.10036, 733773.0], [159.11603, 558837.0], [165.06906, 672748.0], [169.10028, 444928.0], [171.11597, 1266821.0], [173.09522, 14969032.0], [174.09854, 1937450.0], [183.07951, 456970.0], [185.09515, 1292289.0], [186.09839, 403025.0], [187.14717, 1664976.0], [188.1185, 500689.0], [201.12636, 703110.0], [229.15759, 32605792.0], [230.16087, 5736290.0], [231.16425, 465113.0], [244.181, 14749756.0], [245.1843, 2726308.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H24O", "inchikey": "VDBHOHJWUDKDRW-UHFFFAOYSA-N", "smiles": "CC1C(C2=C(C1(C)C)C=C(C(=C2)C)C(=O)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03824": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "85.1008": "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13", "105.06943": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05372": "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7", "117.06934": "Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9", "128.06145": "Theoretical m/z 128.062044, Mass diff 0.001 (4.64 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-6H]+, Rule of HR False", "129.06924": "Theoretical m/z 129.069869, Mass diff 0.001 (4.87 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-5H]+, Rule of HR True", "131.08496": "Theoretical m/z 131.085519, Mass diff 0.001 (4.27 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-3H]+, Rule of HR True", "141.0692": "Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9", "143.08487": "Theoretical m/z 143.086075, Mass diff 0.001 (0 ppm), Formula C11H11", "145.10046": "Theoretical m/z 145.101725, Mass diff 0.001 (0 ppm), Formula C11H13", "153.06911": "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9", "155.08473": "Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11", "165.06908": "Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9", "169.10034": "Theoretical m/z 169.101725, Mass diff 0.001 (0 ppm), Formula C13H13", "173.09523": "Theoretical m/z 173.096094, Mass diff 0.001 (4.99 ppm), SMILES O=C(C1=CC=C(C=C1C)C(C)C)C, Annotation [C12H16O-3H]+, Rule of HR True", "183.07959": "Theoretical m/z 183.08099, Mass diff 0.001 (0 ppm), Formula C13H11O", "185.13156": "Theoretical m/z 185.13247, Mass diff 0.001 (4.92 ppm), SMILES C1=CC2=C(C=C1C)C(C)(C)CC2(C)C, Annotation [C14H20-3H]+, Rule of HR True", "213.12642": "Theoretical m/z 213.127389, Mass diff 0.001 (4.55 ppm), SMILES O=CC1=CC2=C(C=C1C)C(C)(C)CC2(C)C, Annotation [C15H20O-3H]+, Rule of HR True", "229.15759": "Theoretical m/z 229.158695, Mass diff 0.001 (4.82 ppm), SMILES O=CC1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C, Annotation [C16H22O-H]+, Rule of HR True", "244.18102": "Theoretical m/z 244.18216, Mass diff 0.001 (4.67 ppm), SMILES O=C(C1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C)C, Annotation [C17H24O]+, Rule of HR False"}, "num_peaks": "40", "compound_name": "Phantolide", "retention_time": null, "retention_index": 1737.4, "precursor_mz": 244.18102, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03824, 493780.0], [85.1008, 485174.0], [105.06943, 427565.0], [115.05372, 2553329.0], [116.05708, 461186.0], [117.06934, 467016.0], [128.06145, 3449773.0], [129.06924, 2017716.0], [130.07712, 442873.0], [131.08496, 2028725.0], [141.0692, 4002902.0], [142.07703, 2241288.0], [143.08487, 1778939.0], [145.10046, 4907542.0], [146.10382, 537103.0], [152.06128, 1044922.0], [153.06911, 1659380.0], [154.0769, 746722.0], [155.08473, 2249678.0], [156.09254, 2443185.0], [157.10037, 1574717.0], [159.11601, 942428.0], [165.06908, 507713.0], [169.10034, 646589.0], [170.10811, 1173260.0], [171.11592, 2856790.0], [172.11928, 467540.0], [173.09523, 2638499.0], [183.07959, 466453.0], [185.13156, 2708116.0], [186.13939, 1443984.0], [187.14716, 7484051.0], [188.1505, 1086975.0], [199.1107, 577317.0], [213.12642, 599437.0], [229.15759, 41551280.0], [230.16087, 7240607.0], [231.16425, 575325.0], [244.18102, 5408562.0], [245.18433, 1000284.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H28N2O3", "inchikey": "NWUWYYSKZYIQAE-WMCAAGNKSA-N", "smiles": "CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"72.08071": "Theoretical m/z 72.080772, Mass diff 0 (-0.87 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True", "77.03853": "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04637": "Theoretical m/z 78.046403, Mass diff 0 (0.42 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "91.0542": "Theoretical m/z 91.054226, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "93.06988": "Theoretical m/z 93.069876, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True", "98.05999": "Theoretical m/z 98.060037, Mass diff 0 (0.48 ppm), SMILES O=C(N)CC(C)C, Annotation [C5H11NO-3H]+, Rule of HR True", "102.04639": "Theoretical m/z 102.046398, Mass diff 0 (0.08 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-4H]+, Rule of HR False", "103.05418": "Theoretical m/z 103.054223, Mass diff 0 (0.42 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-3H]+, Rule of HR True", "104.062": "Theoretical m/z 104.062048, Mass diff 0 (0.47 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-2H]+, Rule of HR False", "105.06986": "Theoretical m/z 105.069873, Mass diff 0 (0.13 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-H]+, Rule of HR True", "114.12772": "Theoretical m/z 114.128275, Mass diff 0 (0 ppm), Formula C7H16N", "115.05423": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "115.08656": "Theoretical m/z 115.086589, Mass diff 0 (0.26 ppm), SMILES O=C(N)C(N)C(C)C, Annotation [C5H12N2O-H]+, Rule of HR True", "116.07054": "Theoretical m/z 116.070606, Mass diff 0 (0.57 ppm), SMILES O=C(OC(C)C)NC, Annotation [C5H11NO2-H]+, Rule of HR True", "117.06978": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08544": "Theoretical m/z 119.085529, Mass diff 0 (0.75 ppm), SMILES C=1C=C(C=CC=1C)CC, Annotation [C9H12-H]+, Rule of HR True", "120.08067": "Theoretical m/z 120.080776, Mass diff 0 (0.88 ppm), SMILES NCC1=CC=C(C=C1)C, Annotation [C8H11N-H]+, Rule of HR True", "133.0885": "Theoretical m/z 133.088599, Mass diff 0 (0.74 ppm), SMILES NC(C1=CC=C(C=C1)C)C, Annotation [C9H13N-2H]+, Rule of HR False", "134.09628": "Theoretical m/z 134.096424, Mass diff 0 (1.07 ppm), SMILES NC(C1=CC=C(C=C1)C)C, Annotation [C9H13N-H]+, Rule of HR True", "143.08145": "Theoretical m/z 143.081501, Mass diff 0 (0.35 ppm), SMILES O=CNC(C(=O)N)C(C)C, Annotation [C6H12N2O2-H]+, Rule of HR True", "144.06541": "Theoretical m/z 144.065525, Mass diff 0 (0.8 ppm), SMILES O=CCNC(=O)OC(C)C, Annotation [C6H11NO3-H]+, Rule of HR True", "146.05992": "Theoretical m/z 146.060037, Mass diff 0 (0.8 ppm), SMILES O=CNCC1=CC=C(C=C1)C, Annotation [C9H11NO-3H]+, Rule of HR True", "158.11748": "Theoretical m/z 158.117557, Mass diff 0 (0.49 ppm), SMILES O=C(OC(C)C)NCC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True", "160.07556": "Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO", "174.09129": "Theoretical m/z 174.091333, Mass diff 0 (0.25 ppm), SMILES O=C(NC(C1=CC=C(C=C1)C)C)C, Annotation [C11H15NO-3H]+, Rule of HR True", "202.12248": "Theoretical m/z 202.122644, Mass diff 0 (0.81 ppm), SMILES O=C(NCC1=CC=C(C=C1)C)CC(C)C, Annotation [C13H19NO-3H]+, Rule of HR True"}, "num_peaks": "32", "compound_name": "Iprovalicarb isomer 2", "retention_time": null, "retention_index": 2205.1, "precursor_mz": 320.98029, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[72.08071, 11868869.0], [77.03853, 1384129.0], [78.04637, 624744.0], [91.0542, 11784661.0], [92.05756, 1162426.0], [93.06988, 2126123.0], [98.05999, 22769174.0], [99.06335, 1399915.0], [102.04639, 635115.0], [103.05418, 957635.0], [104.062, 932450.0], [105.06986, 634005.0], [114.12772, 1442795.0], [115.05423, 4802169.0], [115.08656, 682317.0], [116.07054, 51045976.0], [117.06978, 12261972.0], [118.065, 4640996.0], [119.08544, 27047296.0], [120.08067, 7064958.0], [133.0885, 693784.0], [134.09628, 52546120.0], [135.09959, 5411112.0], [143.08145, 1350994.0], [144.06541, 815234.0], [146.05992, 2377373.0], [158.11748, 5129462.0], [159.12079, 704241.0], [160.07556, 715896.0], [174.09129, 1568845.0], [202.12248, 1563146.0], [217.14607, 609247.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H13NO2", "inchikey": "VXPLXMJHHKHSOA-UHFFFAOYSA-N", "smiles": "CC(C)OC(=O)NC1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03853": "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "91.04164": "Theoretical m/z 91.041647, Mass diff 0 (0.08 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False", "92.04947": "Theoretical m/z 92.049472, Mass diff 0 (0.03 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True", "93.05727": "Theoretical m/z 93.057297, Mass diff 0 (0.3 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False", "103.05417": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "118.06502": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "120.08067": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "179.09396": "Theoretical m/z 179.094086, Mass diff 0 (0.71 ppm), SMILES O=C(OC(C)C)NC1=CC=CC=C1, Annotation [C10H13NO2]+, Rule of HR False"}, "num_peaks": "14", "compound_name": "Propham", "retention_time": null, "retention_index": 1428.8, "precursor_mz": 179.09396, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03853, 3191042.0], [91.04164, 3699709.0], [92.04947, 7294446.0], [93.05727, 74019688.0], [94.06057, 5254457.0], [103.05417, 871798.0], [118.06502, 1548241.0], [119.03653, 2632696.0], [120.08067, 20807214.0], [121.08402, 1775723.0], [137.04703, 45162664.0], [138.05034, 3788916.0], [179.09396, 20385250.0], [180.09726, 2280362.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO3", "inchikey": "ISRUGXGCCGIOQO-UHFFFAOYSA-N", "smiles": "CC(C)OC1=CC=CC=C1OC(=O)NC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"81.03347": "Theoretical m/z 81.03404, Mass diff 0 (0 ppm), Formula C5H5O", "109.0285": "Theoretical m/z 109.028408, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=C1(O), Annotation [C6H6O2-H]+, Rule of HR True", "110.03617": "Theoretical m/z 110.036233, Mass diff 0 (0.57 ppm), SMILES OC1=CC=CC=C1(O), Annotation [C6H6O2]+, Rule of HR False", "137.02325": "Theoretical m/z 137.023319, Mass diff 0 (0.5 ppm), SMILES O=COC1=CC=CC=C1(O), Annotation [C7H6O3-H]+, Rule of HR True", "152.08307": "Theoretical m/z 152.083176, Mass diff 0 (0.7 ppm), SMILES OC1=CC=CC=C1(OC(C)C), Annotation [C9H12O2]+, Rule of HR False"}, "num_peaks": "7", "compound_name": "Propoxur", "retention_time": null, "retention_index": 1588.6, "precursor_mz": 166.07762, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[81.03347, 8632450.0], [82.04128, 6604554.0], [109.0285, 3433710.0], [110.03617, 159188736.0], [111.03939, 10433191.0], [137.02325, 2063426.0], [152.08307, 18518418.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H18ClN3O4", "inchikey": "HZRSNVGNWUDEFX-UHFFFAOYSA-N", "smiles": "COC(=O)N(C1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"75.02292": "Theoretical m/z 75.022928, Mass diff 0 (0.1 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "77.03854": "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04639": "Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "104.04942": "Theoretical m/z 104.049478, Mass diff 0 (0.56 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-3H]+, Rule of HR True", "110.99956": "Theoretical m/z 110.999607, Mass diff 0 (0.42 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True", "132.0443": "Theoretical m/z 132.044397, Mass diff 0 (0.73 ppm), SMILES N=COCC=1C=CC=CC=1, Annotation [C8H9NO-3H]+, Rule of HR True", "139.00566": "Theoretical m/z 139.005746, Mass diff 0 (0.62 ppm), SMILES NNC1=CC=C(C=C1)Cl, Annotation [C6H7ClN2-3H]+, Rule of HR True", "164.0705": "Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES O=C(OC)NC1=CC=CC=C1C, Annotation [C9H11NO2-H]+, Rule of HR True", "179.01315": "Theoretical m/z 179.013241, Mass diff 0 (0.51 ppm), SMILES OCC=CNC1=CC=C(C=C1)Cl, Annotation [C9H10ClNO-4H]+, Rule of HR False", "193.01633": "Theoretical m/z 193.016315, Mass diff 0 (0.08 ppm), SMILES OC1=NN(C=C1)C2=CC=C(C=C2)Cl, Annotation [C9H7ClN2O-H]+, Rule of HR True", "194.02409": "Theoretical m/z 194.02414, Mass diff 0 (0.26 ppm), SMILES OC1=NN(C=C1)C2=CC=C(C=C2)Cl, Annotation [C9H7ClN2O]+, Rule of HR False", "283.06314": "Theoretical m/z 283.063282, Mass diff 0 (0.5 ppm), SMILES N2=C(OCC=1C=CC=CC=1)C=CN2C3=CC=C(C=C3)Cl, Annotation [C16H13ClN2O-H]+, Rule of HR True", "325.06119": "Theoretical m/z 325.061255, Mass diff 0 (0.2 ppm), SMILES O=CNC1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl, Annotation [C17H14ClN3O2-2H]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Pyraclostrobin", "retention_time": null, "retention_index": 2964.2, "precursor_mz": 387.39896, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02292, 1941698.0], [77.03854, 4987618.0], [78.04639, 2294508.0], [104.04942, 8688712.0], [110.99956, 2409817.0], [132.0443, 121840808.0], [133.04761, 10962368.0], [139.00566, 4016833.0], [141.0027, 1310691.0], [164.0705, 29023748.0], [165.07382, 2566806.0], [179.01315, 2678780.0], [193.01633, 1553056.0], [194.02409, 2333844.0], [283.06314, 3281990.0], [325.06119, 2427058.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H16ClNOS", "inchikey": "QHTQREMOGMZHJV-UHFFFAOYSA-N", "smiles": "CCN(CC)C(=O)SCC1=CC=C(C=C1)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"72.04432": "Theoretical m/z 72.044388, Mass diff 0 (-0.94 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True", "75.0229": "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "77.03851": "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "89.03851": "Theoretical m/z 89.038575, Mass diff 0 (0.74 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True", "90.04636": "Theoretical m/z 90.046401, Mass diff 0 (0.45 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False", "98.9996": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "100.0756": "Theoretical m/z 100.075687, Mass diff 0 (0.87 ppm), SMILES O=CN(CC)CC, Annotation [C5H11NO-H]+, Rule of HR True", "118.03201": "Theoretical m/z 118.032108, Mass diff 0 (0.83 ppm), SMILES O=C(N(C)CC)S, Annotation [C4H9NOS-H]+, Rule of HR True", "121.01055": "Theoretical m/z 121.010644, Mass diff 0 (0.78 ppm), SMILES C1=CC=C(C=C1)CS, Annotation [C7H8S-3H]+, Rule of HR True", "125.01517": "Theoretical m/z 125.015255, Mass diff 0 (0.68 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True", "128.10683": "Theoretical m/z 128.107539, Mass diff 0 (0 ppm), Formula C7H14NO", "132.04765": "Theoretical m/z 132.047763, Mass diff 0 (0.86 ppm), SMILES O=C(N(CC)CC)S, Annotation [C5H11NOS-H]+, Rule of HR True", "154.97153": "Theoretical m/z 154.972224, Mass diff 0 (0 ppm), Formula C7H4ClS", "156.98723": "Theoretical m/z 156.987323, Mass diff 0 (0.6 ppm), SMILES C=1C=C(C=CC=1CS)Cl, Annotation [C7H7ClS-H]+, Rule of HR True", "224.08353": "Theoretical m/z 224.084217, Mass diff 0 (0 ppm), Formula C12H15ClNO", "257.06329": "Theoretical m/z 257.063569, Mass diff 0 (1.08 ppm), SMILES O=C(N(CC)CC)SCC1=CC=C(C=C1)Cl, Annotation [C12H16ClNOS]+, Rule of HR False"}, "num_peaks": "27", "compound_name": "Thiobencarb", "retention_time": null, "retention_index": 1957.0, "precursor_mz": 257.06329, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[72.04432, 73205752.0], [73.04769, 3413076.0], [75.0229, 1266409.0], [77.03851, 1672189.0], [89.03851, 19931046.0], [90.04636, 3807648.0], [98.9996, 5474148.0], [100.0756, 123469712.0], [100.99657, 1714767.0], [101.07893, 6874236.0], [118.03201, 6661496.0], [119.03987, 3721500.0], [121.01055, 2928270.0], [125.01517, 52294492.0], [126.01849, 3946427.0], [127.01216, 16472240.0], [128.01553, 1312243.0], [128.10683, 1240688.0], [132.04765, 10170105.0], [154.97153, 2821956.0], [156.98723, 2067905.0], [224.08353, 10110482.0], [225.08673, 1490780.0], [226.08052, 3106454.0], [257.06329, 16551845.0], [258.0669, 2108335.0], [259.06039, 5927956.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO2", "inchikey": "QBSJMKIUCUGGNG-UHFFFAOYSA-N", "smiles": "CC(C)C1=CC=CC=C1OC(=O)NC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03852": "Theoretical m/z 77.038578, Mass diff 0 (0.75 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "91.05419": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.062": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06985": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "103.05416": "Theoretical m/z 103.054223, Mass diff 0 (0.62 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True", "105.06984": "Theoretical m/z 105.069873, Mass diff 0 (0.32 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True", "107.04909": "Theoretical m/z 107.049141, Mass diff 0 (-0.48 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "115.05416": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.04918": "Theoretical m/z 119.049142, Mass diff 0 (0.32 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-3H]+, Rule of HR True", "121.06469": "Theoretical m/z 121.064792, Mass diff 0 (0.84 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-H]+, Rule of HR True", "136.08818": "Theoretical m/z 136.088273, Mass diff 0 (0.68 ppm), SMILES OC1=CC=CC=C1C(C)C, Annotation [C9H12O]+, Rule of HR False"}, "num_peaks": "14", "compound_name": "Isoprocarb", "retention_time": null, "retention_index": 1511.8, "precursor_mz": 162.06744, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03852, 9143531.0], [91.05419, 24827492.0], [92.062, 4600860.0], [93.06985, 17958384.0], [94.0732, 1529453.0], [103.05416, 8619170.0], [105.06984, 1514840.0], [107.04909, 3656625.0], [115.05416, 2657342.0], [119.04918, 1839874.0], [121.06469, 151073376.0], [122.06792, 12611880.0], [136.08818, 39089756.0], [137.09149, 3776690.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H10Cl2N2O2", "inchikey": "XKJMBINCVNINCA-UHFFFAOYSA-N", "smiles": "CN(C(=O)NC1=CC(=C(C=C1)Cl)Cl)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"67.05417": "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7", "69.06981": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "70.07766": "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10", "71.08546": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "72.98389": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "73.02837": "Theoretical m/z 73.028954, Mass diff 0 (0 ppm), Formula C3H5O2", "74.01502": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02289": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.0385": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04636": "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6", "79.05416": "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7", "81.06984": "Theoretical m/z 81.069878, Mass diff 0 (-0.46 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "82.07763": "Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10", "82.94488": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "83.08545": "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11", "85.02834": "Theoretical m/z 85.028954, Mass diff 0 (0 ppm), Formula C4H5O2", "85.97913": "Theoretical m/z 85.979752, Mass diff 0 (0 ppm), Formula C3HClN", "86.03617": "Theoretical m/z 86.036779, Mass diff 0 (0 ppm), Formula C4H6O2", "87.04398": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "88.0181": "Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N", "89.03851": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.03379": "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N", "92.06197": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06986": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04907": "Theoretical m/z 95.049141, Mass diff 0 (-0.75 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "95.08546": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "96.98391": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "97.97918": "Theoretical m/z 97.979752, Mass diff 0 (0 ppm), Formula C4HClN", "99.04396": "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2", "104.06193": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06981": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.94486": "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2", "108.05691": "Theoretical m/z 108.057515, Mass diff 0 (0 ppm), Formula C7H8O", "108.98388": "Theoretical m/z 108.983957, Mass diff 0 (0.7 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True", "109.97909": "Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN", "111.04388": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "121.06468": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.99477": "Theoretical m/z 123.994851, Mass diff 0 (0.66 ppm), SMILES NC=1C=CC=C(C=1)Cl, Annotation [C6H6ClN-3H]+, Rule of HR True", "125.00257": "Theoretical m/z 125.002676, Mass diff 0 (0.85 ppm), SMILES NC=1C=CC=C(C=1)Cl, Annotation [C6H6ClN-2H]+, Rule of HR False", "125.05957": "Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2", "126.06738": "Theoretical m/z 126.06808, Mass diff 0 (0 ppm), Formula C7H10O2", "128.04922": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", "132.9605": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "133.06468": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "135.08025": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "138.99435": "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO", "139.07532": "Theoretical m/z 139.075905, Mass diff 0 (0 ppm), Formula C8H11O2", "144.96045": "Theoretical m/z 144.960636, Mass diff 0 (1.28 ppm), SMILES C=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H4Cl2-H]+, Rule of HR True", "151.07526": "Theoretical m/z 151.075905, Mass diff 0 (0 ppm), Formula C9H11O2", "152.99748": "Theoretical m/z 152.997595, Mass diff 0 (0.75 ppm), SMILES O=CNC=1C=CC=C(C=1)Cl, Annotation [C7H6ClNO-2H]+, Rule of HR False", "158.96364": "Theoretical m/z 158.963706, Mass diff 0 (0.41 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N-2H]+, Rule of HR False", "159.97142": "Theoretical m/z 159.971531, Mass diff 0 (0.69 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True", "160.9792": "Theoretical m/z 160.979356, Mass diff 0 (0.97 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N]+, Rule of HR False", "172.96663": "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2", "173.95067": "Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO", "187.96631": "Theoretical m/z 187.966449, Mass diff 0 (0.74 ppm), SMILES O=CNC=1C=CC(=C(C=1)Cl)Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True", "201.94553": "Theoretical m/z 201.946259, Mass diff 0 (0 ppm), Formula C7H2Cl2NO2", "248.0112": "Theoretical m/z 248.011384, Mass diff 0 (0.74 ppm), SMILES O=C(NC=1C=CC(=C(C=1)Cl)Cl)N(OC)C, Annotation [C9H10Cl2N2O2]+, Rule of HR False"}, "num_peaks": "138", "compound_name": "Linuron", "retention_time": null, "retention_index": 1954.1, "precursor_mz": 248.0112, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[67.05417, 189052.0], [69.06981, 1240120.0], [70.07766, 472556.0], [71.08546, 867766.0], [71.97602, 54988.0], [72.98389, 290716.0], [73.02837, 56834.0], [74.01502, 207832.0], [75.02289, 209830.0], [77.0385, 66458.0], [78.04636, 66653.0], [79.05416, 71431.0], [81.06984, 147216.0], [82.07763, 224874.0], [82.94488, 105125.0], [83.08545, 1032009.0], [83.97602, 78155.0], [84.09332, 495011.0], [84.94197, 156830.0], [85.02834, 156884.0], [85.1011, 1634558.0], [85.97913, 61350.0], [86.03617, 62897.0], [86.10443, 188860.0], [86.98087, 39777.0], [87.01026, 102690.0], [87.04398, 112733.0], [88.0181, 218420.0], [89.03851, 431111.0], [90.03379, 463111.0], [92.06197, 30446.0], [93.06986, 83654.0], [95.04907, 33709.0], [95.08546, 276620.0], [95.97601, 35391.0], [96.98391, 518511.0], [97.10112, 505605.0], [97.97918, 64038.0], [98.03616, 172516.0], [98.10895, 87779.0], [98.98093, 337883.0], [99.04396, 342515.0], [99.11674, 167453.0], [99.97617, 44418.0], [100.99657, 51879.0], [101.07896, 221400.0], [104.06193, 63731.0], [105.06981, 36720.0], [106.94486, 142348.0], [108.05691, 78288.0], [108.98388, 528696.0], [109.10111, 97604.0], [109.97909, 109826.0], [110.10892, 120370.0], [110.98087, 181604.0], [111.04388, 40591.0], [111.11673, 567806.0], [111.97617, 36877.0], [112.12454, 133143.0], [113.13232, 189833.0], [114.13578, 35052.0], [121.06468, 62875.0], [123.11668, 48574.0], [123.99477, 1637774.0], [124.12463, 100262.0], [125.00257, 2042900.0], [125.05957, 46273.0], [125.13237, 220033.0], [125.99178, 708136.0], [126.06738, 163630.0], [127.01214, 665113.0], [127.14799, 228601.0], [128.04922, 34146.0], [128.06187, 72299.0], [129.0697, 91141.0], [132.9605, 1732847.0], [133.01334, 765757.0], [133.06468, 34283.0], [133.96379, 91411.0], [134.9575, 1076363.0], [135.08025, 48109.0], [135.96094, 42345.0], [136.95456, 132100.0], [137.02319, 45013.0], [138.99435, 31935.0], [139.07532, 39313.0], [139.148, 30899.0], [141.01446, 56617.0], [141.06972, 42165.0], [144.96045, 81236.0], [145.06467, 72377.0], [146.95749, 45674.0], [147.08028, 40447.0], [151.07526, 78408.0], [152.99748, 82484.0], [153.06972, 81551.0], [158.96364, 510054.0], [159.97142, 2886702.0], [160.9792, 930459.0], [161.96841, 1782710.0], [162.97624, 397446.0], [163.07523, 48965.0], [163.1481, 49726.0], [163.96542, 353824.0], [172.96663, 364088.0], [173.95067, 69137.0], [174.96368, 176685.0], [182.02394, 219299.0], [183.01305, 29099.0], [186.95848, 1299606.0], [187.96631, 313718.0], [188.95548, 857536.0], [189.96332, 186926.0], [190.95245, 137352.0], [191.9604, 47830.0], [195.08029, 44992.0], [197.09592, 34790.0], [198.95735, 92614.0], [199.99004, 68767.0], [200.10416, 41752.0], [201.94553, 67186.0], [202.95348, 33251.0], [209.08081, 61783.0], [221.08427, 44558.0], [223.03563, 36818.0], [239.00398, 30737.0], [248.0112, 2075778.0], [249.01437, 81828.0], [250.00818, 1307328.0], [251.0116, 74515.0], [252.00517, 181091.0], [252.98311, 32483.0], [258.0669, 57263.0], [282.05035, 44010.0], [283.048, 46646.0], [301.01404, 30635.0], [305.02228, 45764.0], [447.34622, 81413.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11BrN2O2", "inchikey": "WLFDQEVORAMCIM-UHFFFAOYSA-N", "smiles": "CN(C(=O)NC1=CC=C(C=C1)Br)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"69.06982": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "70.07767": "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10", "71.08547": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "74.01505": "Theoretical m/z 74.015103, Mass diff 0 (0.71 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.0229": "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "76.03071": "Theoretical m/z 76.030753, Mass diff 0 (0.56 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False", "81.06985": "Theoretical m/z 81.069878, Mass diff 0 (-0.34 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "88.01812": "Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N", "90.03382": "Theoretical m/z 90.033822, Mass diff 0 (0.03 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True", "91.04161": "Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False", "92.06197": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06985": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04128": "Theoretical m/z 94.041313, Mass diff 0 (-0.35 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "104.06197": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "115.05416": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.93333": "Theoretical m/z 116.933987, Mass diff 0 (0 ppm), Formula C3H2Br", "120.05692": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "142.949": "Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br", "154.94893": "Theoretical m/z 154.949085, Mass diff 0 (1 ppm), SMILES C1=CC=C(C=C1)Br, Annotation [C6H5Br-H]+, Rule of HR True", "169.95987": "Theoretical m/z 169.95998, Mass diff 0 (0.65 ppm), SMILES NC1=CC=C(C=C1)Br, Annotation [C6H6BrN-H]+, Rule of HR True", "182.95514": "Theoretical m/z 182.955785, Mass diff 0 (0 ppm), Formula C6H4BrN2", "183.97568": "Theoretical m/z 183.976186, Mass diff 0 (0 ppm), Formula C7H7BrN", "197.95477": "Theoretical m/z 197.954898, Mass diff 0 (0.65 ppm), SMILES O=CNC1=CC=C(C=C1)Br, Annotation [C7H6BrNO-H]+, Rule of HR True", "208.97055": "Theoretical m/z 208.971435, Mass diff 0 (0 ppm), Formula C8H6BrN2", "257.99976": "Theoretical m/z 257.999848, Mass diff 0 (0.34 ppm), SMILES O=C(NC1=CC=C(C=C1)Br)N(OC)C, Annotation [C9H11BrN2O2]+, Rule of HR False"}, "num_peaks": "57", "compound_name": "Metobromuron", "retention_time": null, "retention_index": 1843.9, "precursor_mz": 257.99976, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[69.06982, 79294.0], [70.07767, 70474.0], [71.08547, 67846.0], [74.01505, 127625.0], [75.0229, 397199.0], [76.03071, 324682.0], [81.06985, 62803.0], [85.10112, 274891.0], [88.01812, 73402.0], [90.03382, 1740254.0], [91.04161, 4286118.0], [92.06197, 486809.0], [93.06985, 63603.0], [94.04128, 80858.0], [97.10116, 81181.0], [104.06197, 69168.0], [115.05416, 62621.0], [116.93333, 568369.0], [118.07758, 54780.0], [118.9313, 597649.0], [119.03649, 267143.0], [120.05692, 55021.0], [141.01453, 54888.0], [142.949, 1321804.0], [143.95229, 77689.0], [144.94694, 1331059.0], [145.95021, 64352.0], [147.08029, 182728.0], [148.06293, 247504.0], [154.94893, 381076.0], [156.94696, 395936.0], [168.95209, 1030472.0], [169.95987, 5315114.0], [170.95, 1887914.0], [171.95775, 5272697.0], [172.96568, 835619.0], [182.95514, 466989.0], [183.97568, 89754.0], [184.95309, 459024.0], [185.09596, 63130.0], [185.97357, 66438.0], [196.94698, 2048888.0], [197.04176, 67757.0], [197.95477, 626413.0], [198.0499, 67957.0], [198.94492, 2122378.0], [199.95273, 628910.0], [205.12239, 53628.0], [208.97055, 62176.0], [209.97867, 148722.0], [210.96874, 63647.0], [211.97658, 172472.0], [227.97127, 58107.0], [257.99976, 4258880.0], [259.00308, 400973.0], [259.99765, 4177426.0], [261.00098, 416740.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11ClN2O2", "inchikey": "LKJPSUCKSLORMF-UHFFFAOYSA-N", "smiles": "CN(C(=O)NC1=CC=C(C=C1)Cl)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"72.98392": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01505": "Theoretical m/z 74.015103, Mass diff 0 (0.71 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02291": "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "77.03853": "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04639": "Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "85.02834": "Theoretical m/z 85.028954, Mass diff 0 (0 ppm), Formula C4H5O2", "88.01814": "Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N", "89.03851": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.03381": "Theoretical m/z 90.033822, Mass diff 0 (0.14 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True", "91.05419": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "98.99955": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "105.06986": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.04129": "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O", "110.99953": "Theoretical m/z 110.999607, Mass diff 0 (0.69 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True", "117.06979": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08548": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.05692": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "121.0647": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.9948": "Theoretical m/z 123.995402, Mass diff 0 (0 ppm), Formula C6H3ClN", "125.00259": "Theoretical m/z 125.002676, Mass diff 0 (0.69 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-2H]+, Rule of HR False", "126.01041": "Theoretical m/z 126.010502, Mass diff 0 (0.73 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-H]+, Rule of HR True", "127.01817": "Theoretical m/z 127.018327, Mass diff 0 (1.23 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN]+, Rule of HR False", "131.04906": "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O", "139.0056": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "154.00523": "Theoretical m/z 154.00542, Mass diff 0 (1.24 ppm), SMILES O=CNC1=CC=C(C=C1)Cl, Annotation [C7H6ClNO-H]+, Rule of HR True", "166.08978": "Theoretical m/z 166.086804, Mass diff -0.004 (0 ppm), Formula C9H12NO2", "214.05022": "Theoretical m/z 214.050355, Mass diff 0 (0.63 ppm), SMILES O=C(NC1=CC=C(C=C1)Cl)N(OC)C, Annotation [C9H11ClN2O2]+, Rule of HR False"}, "num_peaks": "56", "compound_name": "Monolinuron", "retention_time": null, "retention_index": 1705.3, "precursor_mz": 214.05022, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[72.98392, 1035007.0], [74.01505, 319609.0], [75.02291, 1404798.0], [77.03853, 210505.0], [78.04639, 238004.0], [84.09333, 236042.0], [85.02834, 211390.0], [85.10113, 185716.0], [86.10447, 117583.0], [88.01814, 125884.0], [89.03851, 216801.0], [90.03381, 3218316.0], [91.05419, 882804.0], [92.05753, 333877.0], [98.03618, 128731.0], [98.99955, 5853586.0], [99.11677, 275919.0], [100.00285, 437425.0], [100.99663, 1904012.0], [105.06986, 525917.0], [106.04129, 307629.0], [110.99953, 579574.0], [112.99657, 293482.0], [117.06979, 236643.0], [118.07758, 192884.0], [119.08548, 622656.0], [120.05692, 214442.0], [121.0647, 522914.0], [123.9948, 113051.0], [125.00259, 2180260.0], [126.01041, 9824004.0], [127.01817, 2145518.0], [128.00742, 3227433.0], [128.06189, 130867.0], [129.01514, 530830.0], [131.04906, 328051.0], [139.0056, 513746.0], [141.01454, 149823.0], [146.07253, 306212.0], [148.08371, 477787.0], [152.99745, 2812478.0], [154.00523, 986662.0], [154.99452, 877413.0], [156.00223, 293103.0], [161.09598, 216120.0], [166.02911, 175700.0], [166.08978, 210617.0], [175.07523, 149037.0], [191.10644, 357922.0], [214.05022, 6243574.0], [215.05338, 622235.0], [216.04733, 1995569.0], [217.05081, 186795.0], [219.13779, 556278.0], [232.21826, 191915.0], [234.16132, 103293.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H18N4O2", "inchikey": "YFGYUFNIOHWBOB-UHFFFAOYSA-N", "smiles": "CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"69.05725": "Theoretical m/z 69.057303, Mass diff 0 (0.77 ppm), SMILES NC(=CC)C, Annotation [C4H9N-2H]+, Rule of HR False", "69.06982": "Theoretical m/z 69.069873, Mass diff 0 (0.77 ppm), SMILES C(=C(C)C)C, Annotation [C5H10-H]+, Rule of HR True", "72.04431": "Theoretical m/z 72.044388, Mass diff 0 (-1.08 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True", "83.02392": "Theoretical m/z 83.024538, Mass diff 0 (0 ppm), Formula C3H3N2O", "96.04431": "Theoretical m/z 96.044389, Mass diff 0 (0.82 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-3H]+, Rule of HR True", "109.07597": "Theoretical m/z 109.076025, Mass diff 0 (0.5 ppm), SMILES N=1C=NC(=C(C=1)C)C, Annotation [C6H8N2+H]+, Rule of HR True", "110.05997": "Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO", "123.05514": "Theoretical m/z 123.055286, Mass diff 0 (1.19 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O-H]+, Rule of HR True", "124.0756": "Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO", "125.07084": "Theoretical m/z 125.070936, Mass diff 0 (0.77 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O+H]+, Rule of HR True", "137.07085": "Theoretical m/z 137.071488, Mass diff 0 (0 ppm), Formula C7H9N2O", "150.10249": "Theoretical m/z 150.102573, Mass diff 0 (0.55 ppm), SMILES N1=CC(=C(N=C1N(C)C)C)C, Annotation [C8H13N3-H]+, Rule of HR True", "152.08171": "Theoretical m/z 152.081836, Mass diff 0 (0.83 ppm), SMILES OC1=NC(=NC(=C1C)C)NC, Annotation [C7H11N3O-H]+, Rule of HR True", "165.08975": "Theoretical m/z 165.089667, Mass diff 0 (0.5 ppm), SMILES OC1=NC(=NC(=C1C)C)N(C)C, Annotation [C8H13N3O-2H]+, Rule of HR False", "166.09738": "Theoretical m/z 166.097492, Mass diff 0 (0.67 ppm), SMILES OC1=NC(=NC(=C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True", "238.1422": "Theoretical m/z 238.142426, Mass diff 0 (0.95 ppm), SMILES O=C(OC1=NC(=NC(=C1C)C)N(C)C)N(C)C, Annotation [C11H18N4O2]+, Rule of HR False"}, "num_peaks": "20", "compound_name": "Pirimicarb", "retention_time": null, "retention_index": 1829.6, "precursor_mz": 238.1422, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[69.05725, 3213044.0], [69.06982, 3115614.0], [72.04431, 21660028.0], [83.02392, 2352151.0], [96.04431, 6457074.0], [109.07597, 6503936.0], [110.05997, 8320439.0], [123.05514, 7939756.0], [124.0756, 2217595.0], [125.07084, 2386296.0], [137.07085, 11306251.0], [138.07864, 9143825.0], [150.10249, 2854735.0], [152.08171, 4916438.0], [165.08975, 2687388.0], [166.09738, 194250800.0], [167.10057, 19252846.0], [193.0845, 5387972.0], [238.1422, 29782884.0], [239.14543, 3816677.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H23NO3", "inchikey": "CJPQIRJHIZUAQP-UHFFFAOYSA-N", "smiles": "CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "79.05426": "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True", "91.05426": "Theoretical m/z 91.054226, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "103.05426": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06994": "Theoretical m/z 105.069873, Mass diff 0 (0.63 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True", "117.05731": "Theoretical m/z 117.057301, Mass diff 0 (0.08 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-4H]+, Rule of HR False", "118.0651": "Theoretical m/z 118.065126, Mass diff 0 (0.22 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True", "120.08077": "Theoretical m/z 120.080776, Mass diff 0 (0.05 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-H]+, Rule of HR True", "121.10119": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "132.08078": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "133.08859": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "146.09651": "Theoretical m/z 146.096429, Mass diff 0 (0.55 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True", "147.10436": "Theoretical m/z 147.104254, Mass diff 0 (0.72 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-2H]+, Rule of HR False", "148.11203": "Theoretical m/z 148.112079, Mass diff 0 (0.33 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-H]+, Rule of HR True", "162.12775": "Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N", "174.09148": "Theoretical m/z 174.091333, Mass diff 0 (0.85 ppm), SMILES O=CC(NC1=C(C=CC=C1C)C)C, Annotation [C11H15NO-3H]+, Rule of HR True", "176.10707": "Theoretical m/z 176.106983, Mass diff 0 (0.5 ppm), SMILES O=CC(NC1=C(C=CC=C1C)C)C, Annotation [C11H15NO-H]+, Rule of HR True", "202.08633": "Theoretical m/z 202.086252, Mass diff 0 (0.39 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C=O)C, Annotation [C12H15NO2-3H]+, Rule of HR True", "204.10211": "Theoretical m/z 204.101902, Mass diff 0 (1.02 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C=O)C, Annotation [C12H15NO2-H]+, Rule of HR True", "206.11768": "Theoretical m/z 206.117557, Mass diff 0 (0.6 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2-H]+, Rule of HR True", "207.12549": "Theoretical m/z 207.125382, Mass diff 0 (0.52 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2]+, Rule of HR False", "234.11256": "Theoretical m/z 234.112476, Mass diff 0 (0.36 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C(=O)OC)C, Annotation [C13H17NO3-H]+, Rule of HR True", "266.15402": "Theoretical m/z 266.153949, Mass diff 0 (0.27 ppm), SMILES O=C(N(C1=C(C=CC=C1C)C)CC)CC2=CC=CC=C2, Annotation [C18H21NO-H]+, Rule of HR True", "325.16748": "Theoretical m/z 325.167237, Mass diff 0 (0.75 ppm), SMILES O=C(OC)C(N(C(=O)CC1=CC=CC=C1)C=2C(=CC=CC=2C)C)C, Annotation [C20H23NO3]+, Rule of HR False"}, "num_peaks": "33", "compound_name": "Benalaxyl", "retention_time": null, "retention_index": 2388.6, "precursor_mz": 325.16748, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.0386, 4873046.0], [79.05426, 6871117.0], [91.05426, 53594916.0], [92.05759, 4553482.0], [103.05426, 2745110.0], [105.06994, 7109329.0], [117.05731, 13558197.0], [118.0651, 8048281.0], [120.08077, 2906964.0], [121.10119, 7816492.0], [132.08078, 14732305.0], [133.08859, 6282428.0], [146.09651, 11727684.0], [147.10436, 8219070.0], [148.11203, 242091696.0], [149.11537, 26461248.0], [162.12775, 5650417.0], [174.09148, 12331762.0], [176.10707, 61905332.0], [177.11034, 7250766.0], [202.08633, 12635361.0], [204.10211, 29720764.0], [205.10539, 3782631.0], [206.11768, 51674160.0], [207.12549, 27718816.0], [208.12889, 3976375.0], [234.11256, 24516968.0], [235.11583, 3156373.0], [239.13057, 2606493.0], [266.15402, 25079834.0], [267.15729, 5023788.0], [293.14099, 8124682.0], [325.16748, 2926786.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H18ClNO5", "inchikey": "BZMIHNKNQJJVRO-UHFFFAOYSA-N", "smiles": "CCON=C(C1=C(C=CC(=C1OC)Cl)OC)OC(=O)C2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"75.0229": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03854": "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "112.97878": "Theoretical m/z 112.979417, Mass diff 0 (0 ppm), Formula C5H2ClO", "115.03894": "Theoretical m/z 115.039519, Mass diff 0 (0 ppm), Formula C5H7O3", "126.06742": "Theoretical m/z 126.06808, Mass diff 0 (0 ppm), Formula C7H10O2", "126.98189": "Theoretical m/z 126.979811, Mass diff -0.003 (0 ppm), Formula C2H4ClO4", "140.97365": "Theoretical m/z 140.974332, Mass diff 0 (0 ppm), Formula C6H2ClO2", "142.00543": "Theoretical m/z 142.005966, Mass diff 0 (0 ppm), Formula C6H5ClNO", "142.97075": "Theoretical m/z 142.968853, Mass diff -0.002 (0 ppm), Formula C9Cl", "143.08543": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "149.02327": "Theoretical m/z 149.023869, Mass diff 0 (0 ppm), Formula C8H5O3", "154.00532": "Theoretical m/z 154.005966, Mass diff 0 (0 ppm), Formula C7H5ClNO", "154.98924": "Theoretical m/z 154.989435, Mass diff 0 (1.26 ppm), SMILES OC=1C=C(OC)C=CC=1Cl, Annotation [C7H7ClO2-3H]+, Rule of HR True", "155.06024": "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl", "155.99707": "Theoretical m/z 155.99726, Mass diff 0 (1.22 ppm), SMILES OC=1C=C(OC)C=CC=1Cl, Annotation [C7H7ClO2-2H]+, Rule of HR False", "156.98637": "Theoretical m/z 156.984503, Mass diff -0.002 (0 ppm), Formula C10H2Cl", "169.00502": "Theoretical m/z 169.005632, Mass diff 0 (0 ppm), Formula C8H6ClO2", "170.00023": "Theoretical m/z 170.000881, Mass diff 0 (0 ppm), Formula C7H5ClNO2", "179.00096": "Theoretical m/z 178.998048, Mass diff -0.003 (0 ppm), Formula C8H3O5", "183.99214": "Theoretical m/z 183.994915, Mass diff 0.002 (0 ppm), Formula C14O", "196.98486": "Theoretical m/z 196.987484, Mass diff 0.002 (0 ppm), Formula C11HO4", "197.02367": "Theoretical m/z 197.02381, Mass diff 0 (0.71 ppm), SMILES N=CC1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H10ClNO2-2H]+, Rule of HR False", "197.99528": "Theoretical m/z 197.995796, Mass diff 0 (0 ppm), Formula C8H5ClNO3", "199.01553": "Theoretical m/z 199.015649, Mass diff 0 (0.6 ppm), SMILES OCC1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H11ClO3-3H]+, Rule of HR True", "201.01256": "Theoretical m/z 201.010717, Mass diff -0.002 (0 ppm), Formula C12H6ClO", "213.01862": "Theoretical m/z 213.018729, Mass diff 0 (0.51 ppm), SMILES N=C(O)C1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H10ClNO3-2H]+, Rule of HR False", "291.12601": "Theoretical m/z 291.123249, Mass diff -0.003 (0 ppm), Formula C16H19O5"}, "num_peaks": "35", "compound_name": "Benzoximate", "retention_time": null, "retention_index": 1925.6, "precursor_mz": 344.98682, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.0229, 105276.0], [77.03854, 115672.0], [112.97878, 243911.0], [115.03894, 86385.0], [125.98657, 190933.0], [126.06742, 185089.0], [126.98189, 107607.0], [127.98357, 108224.0], [140.97365, 843914.0], [142.00543, 145901.0], [142.97075, 359197.0], [143.00711, 114246.0], [143.08543, 133841.0], [149.02327, 106995.0], [154.00532, 92075.0], [154.98924, 199219.0], [155.06024, 224072.0], [155.99707, 227109.0], [156.98637, 84265.0], [169.00502, 198272.0], [170.00023, 296423.0], [179.00096, 473982.0], [183.99214, 2800772.0], [184.99551, 323424.0], [185.98914, 841734.0], [194.99594, 192031.0], [196.98486, 184802.0], [197.02367, 117201.0], [197.99528, 174846.0], [199.01553, 8251376.0], [200.01884, 840337.0], [201.01256, 2591049.0], [202.01592, 292766.0], [213.01862, 160831.0], [291.12601, 97188.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H12Cl2N2O", "inchikey": "WYEMLYFITZORAB-UHFFFAOYSA-N", "smiles": "C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"76.01814": "Theoretical m/z 76.018174, Mass diff 0 (0.45 ppm), SMILES N=1C=CC=CC=1, Annotation [C5H5N-3H]+, Rule of HR True", "84.98389": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "87.02291": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "94.02873": "Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO", "95.08548": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "111.99476": "Theoretical m/z 111.994854, Mass diff 0 (0.84 ppm), SMILES N1=CC=CC=C1Cl, Annotation [C5H4ClN-H]+, Rule of HR True", "115.05416": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "130.00532": "Theoretical m/z 130.005966, Mass diff 0 (0 ppm), Formula C5H5ClNO", "139.05418": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "139.98964": "Theoretical m/z 139.989765, Mass diff 0 (0.89 ppm), SMILES O=CC=1C=CC=NC=1Cl, Annotation [C6H4ClNO-H]+, Rule of HR True", "140.04935": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "164.04933": "Theoretical m/z 164.050024, Mass diff 0 (0 ppm), Formula C12H6N", "166.06508": "Theoretical m/z 166.065118, Mass diff 0 (0.23 ppm), SMILES NC1=CC=CC=C1C2=CC=CC=C2, Annotation [C12H11N-3H]+, Rule of HR True", "201.03388": "Theoretical m/z 201.033972, Mass diff 0 (0.46 ppm), SMILES NC1=CC=CC=C1C2=CC=C(C=C2)Cl, Annotation [C12H10ClN-2H]+, Rule of HR False", "202.0417": "Theoretical m/z 202.041797, Mass diff 0 (0.48 ppm), SMILES NC1=CC=CC=C1C2=CC=C(C=C2)Cl, Annotation [C12H10ClN-H]+, Rule of HR True", "204.03365": "Theoretical m/z 204.03468, Mass diff 0 (0 ppm), Formula C9H12Cl2N", "230.03665": "Theoretical m/z 230.036716, Mass diff 0 (0.29 ppm), SMILES O=CNC2=CC=CC=C2(C1=CC=C(C=C1)Cl), Annotation [C13H10ClNO-H]+, Rule of HR True", "271.08636": "Theoretical m/z 271.086603, Mass diff 0 (0.89 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=CC=C1))C3=CN=CC=C3, Annotation [C18H14N2O-3H]+, Rule of HR True", "305.04742": "Theoretical m/z 305.048166, Mass diff 0 (0 ppm), Formula C18H10ClN2O", "307.06305": "Theoretical m/z 307.063282, Mass diff 0 (0.75 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=C(C=C1)Cl))C3=CN=CC=C3, Annotation [C18H13ClN2O-H]+, Rule of HR True", "325.02911": "Theoretical m/z 325.029929, Mass diff 0 (0 ppm), Formula C18H11Cl2N2", "342.03207": "Theoretical m/z 342.032105, Mass diff 0 (0.1 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=C(C=C1)Cl))C=3C=CC=NC=3Cl, Annotation [C18H12Cl2N2O]+, Rule of HR False"}, "num_peaks": "46", "compound_name": "Boscalid", "retention_time": null, "retention_index": 2830.2, "precursor_mz": 342.03207, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[76.01814, 10582415.0], [84.98389, 1935522.0], [87.02291, 1737018.0], [94.02873, 7383369.0], [95.08548, 1824911.0], [111.11678, 1579215.0], [111.99476, 41749140.0], [112.99812, 5925957.0], [113.99184, 16379348.0], [114.04636, 1426646.0], [115.05416, 1645781.0], [130.00532, 1967671.0], [138.04636, 2105353.0], [139.05418, 12504047.0], [139.98964, 132083136.0], [140.04935, 7393068.0], [140.99293, 8896231.0], [141.98671, 40299688.0], [142.99008, 1800805.0], [150.04628, 1338520.0], [152.06192, 1795807.0], [164.04933, 1773901.0], [166.06508, 15334133.0], [167.07283, 19326010.0], [168.07613, 2184450.0], [201.03388, 4933660.0], [202.0417, 3153368.0], [203.03085, 2278382.0], [204.03365, 14039655.0], [205.0369, 1603450.0], [206.03064, 4100392.0], [230.03665, 10106663.0], [231.03989, 1716098.0], [232.03372, 2693833.0], [271.08636, 2378171.0], [305.04742, 1524045.0], [307.06305, 18464352.0], [308.06641, 3455549.0], [309.06009, 5247268.0], [325.02911, 5033886.0], [327.02606, 2646276.0], [342.03207, 60513996.0], [343.03546, 12110831.0], [344.02899, 39416760.0], [345.03244, 6461329.0], [346.02585, 4806558.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H18ClF3N2O6", "inchikey": "JEDYYFXHPAIBGR-UHFFFAOYSA-N", "smiles": "CC(C)(C(=O)OCC=C)OC(=O)C1=C(C=CC(=C1)N2C(=O)C=C(N(C2=O)C)C(F)(F)F)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"82.02869": "Theoretical m/z 82.028741, Mass diff 0 (0.62 ppm), SMILES O=CC=CNC, Annotation [C4H7NO-3H]+, Rule of HR True", "123.99475": "Theoretical m/z 123.994851, Mass diff 0 (0.82 ppm), SMILES NC=1C=CC(=CC=1)Cl, Annotation [C6H6ClN-3H]+, Rule of HR True", "125.99178": "Theoretical m/z 125.992208, Mass diff 0 (0 ppm), Formula C3H3ClF2N", "179.98451": "Theoretical m/z 179.984689, Mass diff 0 (1 ppm), SMILES O=CNC=1C=CC(=C(C=O)C=1)Cl, Annotation [C8H6ClNO2-3H]+, Rule of HR True", "181.98148": "Theoretical m/z 181.982037, Mass diff 0 (0 ppm), Formula C5H3ClF2NO2", "196.98735": "Theoretical m/z 196.987418, Mass diff 0 (0.34 ppm), SMILES O=CNC=1C=CC(=C(C=1)C(=O)O)Cl, Annotation [C8H6ClNO3-2H]+, Rule of HR False", "331.00891": "Theoretical m/z 331.009174, Mass diff 0 (0.8 ppm), SMILES O=CC=1C=C(C=CC=1Cl)N2C(=O)C=C(N(C2(=O))C)C(F)(F)F, Annotation [C13H8ClF3N2O3-H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Butafenacil", "retention_time": null, "retention_index": 2741.7, "precursor_mz": 474.08041, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[82.02869, 5575546.0], [123.99475, 22355568.0], [125.99178, 7112878.0], [179.98451, 107604368.0], [180.98781, 9480369.0], [181.98148, 34751428.0], [182.98496, 3204502.0], [196.98735, 4067410.0], [331.00891, 290431168.0], [332.0123, 40438952.0], [333.00571, 93260048.0], [334.00922, 12213344.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H17ClN4", "inchikey": "HZJKXKUJVSEEFU-UHFFFAOYSA-N", "smiles": "CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"67.05419": "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7", "75.02291": "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "77.03853": "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "82.03995": "Theoretical m/z 82.039974, Mass diff 0 (0.29 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True", "89.03854": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "99.02285": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03854": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "102.04636": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05416": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "113.03848": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "114.03379": "Theoretical m/z 114.034374, Mass diff 0 (0 ppm), Formula C8H4N", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06197": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06979": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "122.99952": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "125.0152": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "128.04938": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", "129.06972": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "137.0152": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "140.04936": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.05716": "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N", "141.06975": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "143.08548": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "144.09331": "Theoretical m/z 144.0939, Mass diff 0 (0 ppm), Formula C11H12", "149.01529": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "150.01045": "Theoretical m/z 150.010502, Mass diff 0 (0.34 ppm), SMILES N#CCC1=CC=C(C=C1)Cl, Annotation [C8H6ClN-H]+, Rule of HR True", "151.03084": "Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl", "155.06024": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "164.026": "Theoretical m/z 164.026157, Mass diff 0 (0.96 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)C, Annotation [C9H8ClN-H]+, Rule of HR True", "170.09631": "Theoretical m/z 170.096429, Mass diff 0 (0.7 ppm), SMILES N#CC(C1=CC=CC=C1)CCCC, Annotation [C12H15N-3H]+, Rule of HR True", "178.04178": "Theoretical m/z 178.041797, Mass diff 0 (0.1 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(C)C, Annotation [C10H10ClN-H]+, Rule of HR True", "179.06207": "Theoretical m/z 179.062204, Mass diff 0 (0.75 ppm), SMILES C=1C=C(C=CC=1CCCCC)Cl, Annotation [C11H15Cl-3H]+, Rule of HR True", "184.11198": "Theoretical m/z 184.112069, Mass diff 0 (0.49 ppm), SMILES N#CC(C1=CC=CC=C1)(C)CCCC, Annotation [C13H17N-3H]+, Rule of HR True", "192.03215": "Theoretical m/z 192.032297, Mass diff 0 (0.76 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)CNN, Annotation [C9H10ClN3-3H]+, Rule of HR True", "206.07307": "Theoretical m/z 206.073108, Mass diff 0 (0.19 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)CCCC, Annotation [C12H14ClN-H]+, Rule of HR True", "218.04797": "Theoretical m/z 218.047952, Mass diff 0 (0.08 ppm), SMILES N=1C=NN(C=1)CC(C2=CC=C(C=C2)Cl)C, Annotation [C11H12ClN3-3H]+, Rule of HR True", "245.05876": "Theoretical m/z 245.058857, Mass diff 0 (0.39 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(C)CN2N=CN=C2, Annotation [C12H11ClN4-H]+, Rule of HR True", "288.11359": "Theoretical m/z 288.113618, Mass diff 0 (0.1 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(CN2N=CN=C2)CCCC, Annotation [C15H17ClN4]+, Rule of HR False"}, "num_peaks": "70", "compound_name": "Myclobutanil", "retention_time": null, "retention_index": 2197.7, "precursor_mz": 288.11359, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[67.05419, 896719.0], [75.02291, 1496786.0], [77.03853, 1199480.0], [82.03995, 7425222.0], [83.04775, 2551516.0], [89.03854, 1458188.0], [99.02285, 666513.0], [101.03854, 1466477.0], [102.04636, 3579008.0], [103.05416, 706009.0], [113.03848, 679938.0], [114.03379, 2628585.0], [115.05418, 4653828.0], [116.06197, 1639095.0], [117.06979, 896293.0], [122.99952, 2473776.0], [125.0152, 17011812.0], [126.01853, 1658755.0], [127.01221, 6991392.0], [128.04938, 10842621.0], [129.06972, 4488846.0], [130.07759, 670450.0], [136.00742, 1260442.0], [137.0152, 10490652.0], [138.01851, 1556720.0], [139.01221, 3999783.0], [140.04936, 2353825.0], [141.05716, 1052932.0], [141.06975, 1604814.0], [142.07767, 1093221.0], [143.08548, 4351266.0], [144.09331, 3838116.0], [149.01529, 1210166.0], [150.01045, 32701960.0], [151.03084, 5259864.0], [152.03859, 30460868.0], [153.04193, 3772260.0], [154.03566, 6962086.0], [155.06024, 1359284.0], [163.01825, 8436625.0], [164.026, 9636127.0], [165.01537, 3981659.0], [165.02953, 1337405.0], [166.02313, 3174668.0], [167.07288, 728301.0], [170.09631, 1366988.0], [171.10411, 3145556.0], [176.03871, 3654913.0], [177.03401, 1250622.0], [178.04178, 3141150.0], [179.02441, 64768152.0], [179.06207, 19659202.0], [180.0277, 7309216.0], [181.02135, 21176028.0], [181.05907, 6404916.0], [182.02467, 2366087.0], [182.06247, 814643.0], [184.11198, 2804486.0], [191.04959, 689840.0], [192.03215, 852731.0], [206.07307, 7049906.0], [207.07628, 809241.0], [208.06995, 2040189.0], [218.04797, 708456.0], [219.08092, 2120840.0], [220.08389, 665818.0], [245.05876, 13485711.0], [246.06206, 1734494.0], [247.05577, 4295750.0], [288.11359, 1245660.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H18N2O4", "inchikey": "UWVQIROCRJWDKL-UHFFFAOYSA-N", "smiles": "CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"69.06982": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "77.03852": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04638": "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6", "79.05419": "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7", "89.03854": "Theoretical m/z 89.038575, Mass diff 0 (0.4 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True", "90.04642": "Theoretical m/z 90.046401, Mass diff 0 (0.22 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False", "91.05418": "Theoretical m/z 91.054226, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True", "93.06982": "Theoretical m/z 93.069876, Mass diff 0 (0.6 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8+H]+, Rule of HR True", "102.04633": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05415": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.062": "Theoretical m/z 104.062048, Mass diff 0 (0.47 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-2H]+, Rule of HR False", "105.06986": "Theoretical m/z 105.069873, Mass diff 0 (0.13 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True", "111.04408": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "115.05416": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06985": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.0651": "Theoretical m/z 118.065126, Mass diff 0 (0.22 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True", "128.06192": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.0697": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "130.06508": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "131.07288": "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N", "132.08066": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "134.09628": "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N", "135.08022": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "145.07588": "Theoretical m/z 145.076018, Mass diff 0 (0.95 ppm), SMILES C1=CC(=C(NNC)C(=C1)C)C, Annotation [C9H14N2-5H]+, Rule of HR True", "146.05986": "Theoretical m/z 146.060037, Mass diff 0 (1.21 ppm), SMILES O=CNC1=C(C=CC=C1C)C, Annotation [C9H11NO-3H]+, Rule of HR True", "147.06786": "Theoretical m/z 147.067862, Mass diff 0 (0.01 ppm), SMILES O=CNC1=C(C=CC=C1C)C, Annotation [C9H11NO-2H]+, Rule of HR False", "148.07556": "Theoretical m/z 148.075687, Mass diff 0 (0.86 ppm), SMILES O=CNC1=C(C=CC=C1C)C, Annotation [C9H11NO-H]+, Rule of HR True", "159.09158": "Theoretical m/z 159.091674, Mass diff 0 (0.59 ppm), SMILES C1=CC(=C(NNCC)C(=C1)C)C, Annotation [C10H16N2-5H]+, Rule of HR True", "160.07562": "Theoretical m/z 160.075693, Mass diff 0 (0.45 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)C, Annotation [C10H13NO-3H]+, Rule of HR True", "161.10715": "Theoretical m/z 161.107324, Mass diff 0 (1.08 ppm), SMILES C1=CC(=C(NNCC)C(=C1)C)C, Annotation [C10H16N2-3H]+, Rule of HR True", "162.05467": "Theoretical m/z 162.055503, Mass diff 0 (0 ppm), Formula C9H8NO2", "163.09906": "Theoretical m/z 163.099168, Mass diff 0 (0.66 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)C, Annotation [C10H13NO]+, Rule of HR False", "165.06981": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "166.06506": "Theoretical m/z 166.062994, Mass diff -0.003 (0 ppm), Formula C9H10O3", "167.07286": "Theoretical m/z 167.070819, Mass diff -0.003 (0 ppm), Formula C9H11O3", "168.08078": "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N", "180.08075": "Theoretical m/z 180.08078, Mass diff 0 (-0.17 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.08859": "Theoretical m/z 181.086469, Mass diff -0.003 (0 ppm), Formula C10H13O3", "182.07265": "Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O", "184.07555": "Theoretical m/z 184.076239, Mass diff 0 (0 ppm), Formula C12H10NO", "192.10182": "Theoretical m/z 192.101902, Mass diff 0 (0.43 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)COC, Annotation [C11H15NO2-H]+, Rule of HR True", "210.06743": "Theoretical m/z 210.06808, Mass diff 0 (0 ppm), Formula C14H10O2", "211.07071": "Theoretical m/z 211.071882, Mass diff 0.001 (0 ppm), Formula C9H11N2O4", "233.09195": "Theoretical m/z 233.092075, Mass diff 0 (0.54 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)N2C(=O)OCC2, Annotation [C12H14N2O3-H]+, Rule of HR True", "278.12595": "Theoretical m/z 278.126099, Mass diff 0 (0.54 ppm), SMILES O=C1OCCN1N(C(=O)COC)C=2C(=CC=CC=2C)C, Annotation [C14H18N2O4]+, Rule of HR False"}, "num_peaks": "53", "compound_name": "Oxadixyl", "retention_time": null, "retention_index": 2295.7, "precursor_mz": 278.12595, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[69.06982, 351653.0], [77.03852, 4395674.0], [78.04638, 1645440.0], [79.05419, 2422068.0], [89.03854, 1823832.0], [90.04642, 1289737.0], [91.05418, 14251144.0], [92.0575, 2244859.0], [93.06982, 1761888.0], [102.04633, 1016028.0], [103.05415, 4273132.0], [104.062, 1304268.0], [105.06986, 10250152.0], [106.07317, 2086755.0], [111.04408, 445252.0], [115.05416, 1310980.0], [117.06985, 3663466.0], [118.0651, 7673890.0], [120.05232, 11488664.0], [128.06192, 483083.0], [129.0697, 681267.0], [130.06508, 2327286.0], [131.07288, 4059158.0], [132.08066, 32581854.0], [133.08403, 5657732.0], [134.09628, 2352150.0], [135.08022, 392767.0], [145.07588, 2189940.0], [146.05986, 1978777.0], [147.06786, 936646.0], [148.07556, 600683.0], [159.09158, 750467.0], [160.07562, 474930.0], [161.10715, 505403.0], [162.05467, 443254.0], [163.09906, 9484442.0], [164.10254, 2538291.0], [165.06981, 371812.0], [166.06506, 332760.0], [167.07286, 821481.0], [168.08078, 660283.0], [180.08075, 414341.0], [181.08859, 1479163.0], [182.07265, 1471012.0], [184.07555, 357407.0], [192.10182, 375980.0], [206.10471, 492709.0], [209.01163, 349743.0], [210.06743, 354992.0], [211.07071, 2587974.0], [228.09721, 797010.0], [233.09195, 6278266.0], [278.12595, 393616.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H16F3NO4", "inchikey": "IBSNKSODLGJUMQ-SDNWHVSQSA-N", "smiles": "COC=C(C1=CC=CC=C1COC2=CC=CC(=N2)C(F)(F)F)C(=O)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"75.02293": "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "76.03074": "Theoretical m/z 76.030753, Mass diff 0 (0.17 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False", "77.03854": "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04638": "Theoretical m/z 78.046403, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "89.03854": "Theoretical m/z 89.038575, Mass diff 0 (0.4 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True", "90.04641": "Theoretical m/z 90.046401, Mass diff 0 (0.11 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False", "91.05421": "Theoretical m/z 91.054226, Mass diff 0 (0.17 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True", "102.04636": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05417": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06986": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06979": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.0412": "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O", "119.0491": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "126.0149": "Theoretical m/z 126.014978, Mass diff 0 (0.62 ppm), SMILES FC(F)C1=NC=CC=C1, Annotation [C6H5F2N-3H]+, Rule of HR True", "127.02271": "Theoretical m/z 127.022803, Mass diff 0 (0.73 ppm), SMILES FC(F)C1=NC=CC=C1, Annotation [C6H5F2N-2H]+, Rule of HR False", "128.06195": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.03339": "Theoretical m/z 129.03404, Mass diff 0 (0 ppm), Formula C9H5O", "130.04129": "Theoretical m/z 130.041317, Mass diff 0 (0.21 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-4H]+, Rule of HR False", "131.04907": "Theoretical m/z 131.049142, Mass diff 0 (0.55 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-3H]+, Rule of HR True", "133.06468": "Theoretical m/z 133.064792, Mass diff 0 (0.84 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-H]+, Rule of HR True", "143.04915": "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O", "144.02556": "Theoretical m/z 144.025547, Mass diff 0 (0.09 ppm), SMILES FC(F)C1=NC(O)=CC=C1, Annotation [C6H5F2NO-H]+, Rule of HR True", "145.06473": "Theoretical m/z 145.064798, Mass diff 0 (0.47 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True", "146.07242": "Theoretical m/z 146.072623, Mass diff 0 (1.39 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-2H]+, Rule of HR False", "147.02885": "Theoretical m/z 147.029038, Mass diff 0 (1.28 ppm), SMILES FC(F)(F)C1=NC=CC=C1, Annotation [C6H4F3N]+, Rule of HR False", "147.08023": "Theoretical m/z 147.080448, Mass diff 0 (1.48 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-H]+, Rule of HR True", "157.02832": "Theoretical m/z 157.028954, Mass diff 0 (0 ppm), Formula C10H5O2", "158.03619": "Theoretical m/z 158.036236, Mass diff 0 (0.29 ppm), SMILES O=CC(=COC)C=1C=CC=CC=1, Annotation [C10H10O2-4H]+, Rule of HR False", "161.05965": "Theoretical m/z 161.059711, Mass diff 0 (0.38 ppm), SMILES O=CC(=COC)C=1C=CC=CC=1, Annotation [C10H10O2-H]+, Rule of HR True", "173.05965": "Theoretical m/z 173.059701, Mass diff 0 (0.3 ppm), SMILES O=CC(=COC)C1=CC=CC=C1C, Annotation [C11H12O2-3H]+, Rule of HR True", "177.09091": "Theoretical m/z 177.091001, Mass diff 0 (0.52 ppm), SMILES O=CC(=COC)C1=CC=CC=C1C, Annotation [C11H12O2+H]+, Rule of HR True", "189.05454": "Theoretical m/z 189.05462, Mass diff 0 (0.42 ppm), SMILES O=C(O)C(=COC)C1=CC=CC=C1C, Annotation [C11H12O3-3H]+, Rule of HR True", "204.07812": "Theoretical m/z 204.078101, Mass diff 0 (0.09 ppm), SMILES O=C(OC)C(=COC)C1=CC=CC=C1C, Annotation [C12H14O3-2H]+, Rule of HR False", "205.08597": "Theoretical m/z 205.085926, Mass diff 0 (0.22 ppm), SMILES O=C(OC)C(=COC)C1=CC=CC=C1C, Annotation [C12H14O3-H]+, Rule of HR True", "234.05487": "Theoretical m/z 234.055503, Mass diff 0 (0 ppm), Formula C15H8NO2", "247.06032": "Theoretical m/z 247.058204, Mass diff -0.003 (0 ppm), Formula C11H10F3O3", "256.05676": "Theoretical m/z 256.057395, Mass diff 0 (0 ppm), Formula C15H8F2NO", "266.08096": "Theoretical m/z 266.08117, Mass diff 0 (0.79 ppm), SMILES O=CC(=COC)C1=CC=CC=C1COC=2N=CC=CC=2, Annotation [C16H15NO3-3H]+, Rule of HR True", "275.05502": "Theoretical m/z 275.055248, Mass diff 0 (0.83 ppm), SMILES FC(F)(F)C2=NC(OCC1=CC=CC=C1(C=C))=CC=C2, Annotation [C15H12F3NO-4H]+, Rule of HR False", "292.05771": "Theoretical m/z 292.057977, Mass diff 0 (0.91 ppm), SMILES FC(F)(F)C2=NC(OCC1=CC=CC=C1(C=CO))=CC=C2, Annotation [C15H12F3NO2-3H]+, Rule of HR True", "303.05005": "Theoretical m/z 303.050152, Mass diff 0 (0.34 ppm), SMILES O=CC(=C)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO2-4H]+, Rule of HR False", "306.07373": "Theoretical m/z 306.073627, Mass diff 0 (0.34 ppm), SMILES O=CC(=C)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO2-H]+, Rule of HR True", "316.07794": "Theoretical m/z 316.077966, Mass diff 0 (0.08 ppm), SMILES O=CC(=COC)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)F, Annotation [C17H15F2NO3-3H]+, Rule of HR True", "320.0527": "Theoretical m/z 320.052911, Mass diff 0 (0.66 ppm), SMILES O=CC(=CO)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO3-3H]+, Rule of HR True"}, "num_peaks": "61", "compound_name": "Picoxystrobin", "retention_time": null, "retention_index": 2105.4, "precursor_mz": 367.1023, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02293, 2328129.0], [76.03074, 1954791.0], [77.03854, 8824547.0], [78.04638, 1738751.0], [89.03854, 6480594.0], [90.04641, 3818367.0], [91.05421, 10647436.0], [93.02094, 1731268.0], [102.04636, 15287196.0], [103.05417, 35887928.0], [104.05753, 4204220.0], [105.06986, 1991948.0], [114.04632, 2434117.0], [115.05418, 42630112.0], [116.05752, 7919551.0], [117.06979, 30539000.0], [118.0412, 9786528.0], [119.0491, 3110811.0], [126.0149, 2903567.0], [127.02271, 3746808.0], [128.06195, 5983250.0], [129.03339, 18719600.0], [130.04129, 8340270.0], [131.04907, 26983126.0], [132.05238, 3784774.0], [133.06468, 2632403.0], [135.02893, 2636268.0], [143.04915, 2207225.0], [144.02556, 2735227.0], [145.06473, 159753008.0], [146.06805, 21593294.0], [146.07242, 40491364.0], [147.02885, 3221252.0], [147.07585, 5120249.0], [147.08023, 8429315.0], [157.02832, 9271239.0], [158.03619, 2903189.0], [161.05965, 10743549.0], [172.0518, 20046408.0], [173.05965, 37334512.0], [174.063, 5367039.0], [177.09091, 3116538.0], [189.05454, 24535516.0], [190.05778, 3239694.0], [204.07812, 28421564.0], [205.08597, 7240550.0], [234.05487, 5081226.0], [247.06032, 2987748.0], [248.06845, 2100836.0], [256.05676, 4694080.0], [266.08096, 2706251.0], [275.05502, 8534991.0], [276.06357, 5683552.0], [292.05771, 3766784.0], [303.05005, 65795372.0], [304.05344, 10952092.0], [306.07373, 1680585.0], [316.07794, 1735931.0], [320.0527, 3215687.0], [335.07614, 78578832.0], [336.07941, 13873252.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H30O5", "inchikey": "FIPWRIJSWJWJAI-UHFFFAOYSA-N", "smiles": "CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.0385": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05417": "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7", "89.05964": "Theoretical m/z 89.059703, Mass diff 0 (0.71 ppm), SMILES O(C)CCOC, Annotation [C4H10O2-H]+, Rule of HR True", "91.05417": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06982": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "103.05413": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06981": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04906": "Theoretical m/z 107.049141, Mass diff 0 (-0.76 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "115.05411": "Theoretical m/z 115.054229, Mass diff 0 (1.03 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-5H]+, Rule of HR True", "117.06977": "Theoretical m/z 117.069879, Mass diff 0 (0.93 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-3H]+, Rule of HR True", "119.08542": "Theoretical m/z 119.085529, Mass diff 0 (0.92 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-H]+, Rule of HR True", "129.06972": "Theoretical m/z 129.069869, Mass diff 0 (1.16 ppm), SMILES C1=CC=C(C(=C1)C)CCC, Annotation [C10H14-5H]+, Rule of HR True", "131.04904": "Theoretical m/z 131.049148, Mass diff 0 (0.82 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-5H]+, Rule of HR True", "133.06465": "Theoretical m/z 133.064798, Mass diff 0 (1.11 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-3H]+, Rule of HR True", "135.04388": "Theoretical m/z 135.044056, Mass diff 0 (1.3 ppm), SMILES O1C=2C=CC(=CC=2(OC1))C, Annotation [C8H8O2-H]+, Rule of HR True", "135.08026": "Theoretical m/z 135.080448, Mass diff 0 (1.39 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-H]+, Rule of HR True", "136.05176": "Theoretical m/z 136.051881, Mass diff 0 (0.89 ppm), SMILES O1C=2C=CC(=CC=2(OC1))C, Annotation [C8H8O2]+, Rule of HR False", "145.0647": "Theoretical m/z 145.064788, Mass diff 0 (0.61 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-5H]+, Rule of HR True", "146.07248": "Theoretical m/z 146.072613, Mass diff 0 (0.91 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-4H]+, Rule of HR False", "147.08028": "Theoretical m/z 147.080438, Mass diff 0 (1.07 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-3H]+, Rule of HR True", "148.05167": "Theoretical m/z 148.051876, Mass diff 0 (1.39 ppm), SMILES OC=1C=CC(=CC=1(O))CCC, Annotation [C9H12O2-4H]+, Rule of HR False", "149.05957": "Theoretical m/z 149.059701, Mass diff 0 (0.88 ppm), SMILES OC=1C=CC(=CC=1(O))CCC, Annotation [C9H12O2-3H]+, Rule of HR True", "161.05957": "Theoretical m/z 161.059707, Mass diff 0 (0.85 ppm), SMILES OC1=CC=C(C(=C1)CO)CCC, Annotation [C10H14O2-5H]+, Rule of HR True", "162.06734": "Theoretical m/z 162.067526, Mass diff 0 (1.15 ppm), SMILES O1C=2C=CC(=CC=2(OC1))CCC, Annotation [C10H12O2-2H]+, Rule of HR False", "163.03882": "Theoretical m/z 163.038965, Mass diff 0 (0.89 ppm), SMILES OCC1=CC=2OCOC=2(C=C1C), Annotation [C9H10O3-3H]+, Rule of HR True", "164.08301": "Theoretical m/z 164.083176, Mass diff 0 (1.01 ppm), SMILES O1C=2C=CC(=CC=2(OC1))CCC, Annotation [C10H12O2]+, Rule of HR False", "165.09085": "Theoretical m/z 165.091001, Mass diff 0 (0.92 ppm), SMILES O1C=2C=CC(=CC=2(OC1))CCC, Annotation [C10H12O2+H]+, Rule of HR True", "175.07539": "Theoretical m/z 175.075362, Mass diff 0 (0.16 ppm), SMILES OCC1=CC(OC)=CC=C1CCC, Annotation [C11H16O2-5H]+, Rule of HR True", "176.08305": "Theoretical m/z 176.083182, Mass diff 0 (0.75 ppm), SMILES O1C=2C=C(C(=CC=2(OC1))CCC)C, Annotation [C11H14O2-2H]+, Rule of HR False", "177.09068": "Theoretical m/z 177.091007, Mass diff 0 (1.85 ppm), SMILES O1C=2C=C(C(=CC=2(OC1))CCC)C, Annotation [C11H14O2-H]+, Rule of HR True", "191.07005": "Theoretical m/z 191.070266, Mass diff 0 (1.13 ppm), SMILES OC=1C=C(C(=CC=1(O))CCC)COC, Annotation [C11H16O3-5H]+, Rule of HR True", "193.0858": "Theoretical m/z 193.085926, Mass diff 0 (0.65 ppm), SMILES OCC1=CC=2OCOC=2(C=C1CCC), Annotation [C11H14O3-H]+, Rule of HR True"}, "num_peaks": "37", "compound_name": "Piperonyl butoxide", "retention_time": null, "retention_index": 2431.9, "precursor_mz": 338.20828, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.0385, 8634896.0], [79.05417, 4426060.0], [89.05964, 11234726.0], [91.05417, 25703498.0], [93.06982, 3703829.0], [103.05413, 8160772.0], [105.06981, 4193728.0], [107.04906, 6274033.0], [115.05411, 6119153.0], [117.06977, 20361802.0], [118.07756, 34006672.0], [119.08542, 42684624.0], [120.08876, 4007436.0], [129.06972, 5998646.0], [131.04904, 38356528.0], [132.05238, 4272917.0], [133.06465, 4619666.0], [135.04388, 18947700.0], [135.08026, 4536418.0], [136.05176, 4704696.0], [145.0647, 29094114.0], [146.07248, 32331390.0], [147.08028, 37996860.0], [148.05167, 8523160.0], [149.05957, 69723600.0], [150.0629, 6700390.0], [161.05957, 43727944.0], [162.06734, 8726489.0], [163.03882, 10274819.0], [164.08301, 3430856.0], [165.09085, 3876032.0], [175.07539, 27978174.0], [176.08305, 328996704.0], [177.09068, 92861648.0], [178.09392, 10456736.0], [191.07005, 7864348.0], [193.0858, 17605496.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "BCQMBFHBDZVHKU-UHFFFAOYSA-N", "smiles": "CCNC1=NC(=NC(=N1)OC)NC(C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"68.02425": "Theoretical m/z 68.024322, Mass diff 0 (1.05 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True", "69.00823": "Theoretical m/z 69.008888, Mass diff 0 (0 ppm), Formula C2HN2O", "69.06978": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "70.07763": "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10", "71.06027": "Theoretical m/z 71.060375, Mass diff 0 (1.48 ppm), SMILES N=CNCC, Annotation [C3H8N2-H]+, Rule of HR True", "71.08543": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "82.03989": "Theoretical m/z 82.040522, Mass diff 0 (0 ppm), Formula C3H4N3", "83.06025": "Theoretical m/z 83.060373, Mass diff 0 (1.48 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True", "84.04431": "Theoretical m/z 84.044939, Mass diff 0 (0 ppm), Formula C4H6NO", "85.07592": "Theoretical m/z 85.076023, Mass diff 0 (1.21 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-H]+, Rule of HR True", "85.10107": "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13", "86.03476": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "94.00348": "Theoretical m/z 94.004137, Mass diff 0 (0 ppm), Formula C3N3O", "96.05549": "Theoretical m/z 96.05562, Mass diff 0 (1.35 ppm), SMILES N=CN=CNCC, Annotation [C4H9N3-3H]+, Rule of HR True", "97.07593": "Theoretical m/z 97.076021, Mass diff 0 (0.93 ppm), SMILES N=CNC(C)(C)C, Annotation [C5H12N2-3H]+, Rule of HR True", "97.1011": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "98.03468": "Theoretical m/z 98.03489, Mass diff 0 (2.15 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-3H]+, Rule of HR True", "100.05038": "Theoretical m/z 100.050541, Mass diff 0 (1.6 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True", "111.05381": "Theoretical m/z 111.055838, Mass diff 0.001 (0 ppm), Formula C5H7N2O", "112.05038": "Theoretical m/z 112.050535, Mass diff 0 (1.38 ppm), SMILES N=1C=NC(=NC=1)OC, Annotation [C4H5N3O+H]+, Rule of HR True", "115.08643": "Theoretical m/z 115.086589, Mass diff 0 (1.39 ppm), SMILES N(=COC)CNCC, Annotation [C5H12N2O-H]+, Rule of HR True", "125.04565": "Theoretical m/z 125.045787, Mass diff 0 (1.1 ppm), SMILES N1=CN=C(N=C1OC)N, Annotation [C4H6N4O-H]+, Rule of HR True", "126.06599": "Theoretical m/z 126.066186, Mass diff 0 (1.56 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-3H]+, Rule of HR True", "128.08162": "Theoretical m/z 128.081836, Mass diff 0 (1.69 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-H]+, Rule of HR True", "136.08676": "Theoretical m/z 136.088815, Mass diff 0.002 (0 ppm), Formula C9H12O", "138.07719": "Theoretical m/z 138.077427, Mass diff 0 (1.71 ppm), SMILES N=1C=NC(=NC=1N)NCC, Annotation [C5H9N5-H]+, Rule of HR True", "139.08504": "Theoretical m/z 139.085252, Mass diff 0 (1.52 ppm), SMILES N=1C=NC(=NC=1N)NCC, Annotation [C5H9N5]+, Rule of HR False", "140.05649": "Theoretical m/z 140.05669, Mass diff 0 (1.43 ppm), SMILES N=1C(=NC(=NC=1N)N)OC, Annotation [C4H7N5O-H]+, Rule of HR True", "142.07219": "Theoretical m/z 142.07234, Mass diff 0 (1.06 ppm), SMILES N=1C(=NC(=NC=1N)N)OC, Annotation [C4H7N5O+H]+, Rule of HR True", "153.07689": "Theoretical m/z 153.077091, Mass diff 0 (1.31 ppm), SMILES N1=CN=C(N=C1OC)NCC, Annotation [C6H10N4O-H]+, Rule of HR True", "154.07208": "Theoretical m/z 154.07233, Mass diff 0 (1.62 ppm), SMILES N=1C(=NC(=NC=1N)NC)OC, Annotation [C5H9N5O-H]+, Rule of HR True", "167.09265": "Theoretical m/z 167.092731, Mass diff 0 (0.49 ppm), SMILES N=1C=NC(=NC=1OC)NC(C)C, Annotation [C7H12N4O-H]+, Rule of HR True", "168.08786": "Theoretical m/z 168.087986, Mass diff 0 (0.75 ppm), SMILES N=1C(=NC(=NC=1N)NCC)OC, Annotation [C6H11N5O-H]+, Rule of HR True", "178.10844": "Theoretical m/z 178.108713, Mass diff 0 (1.53 ppm), SMILES N1=CN=C(N=C1NC)NC(C)(C)C, Annotation [C8H15N5-3H]+, Rule of HR True", "182.1035": "Theoretical m/z 182.103641, Mass diff 0 (0.78 ppm), SMILES N1=C(N=C(N=C1N)NC(C)C)OC, Annotation [C7H13N5O-H]+, Rule of HR True", "193.1082": "Theoretical m/z 193.108936, Mass diff 0 (0 ppm), Formula C9H13N4O", "194.1035": "Theoretical m/z 194.103631, Mass diff 0 (0.68 ppm), SMILES N1=C(N=C(N=C1NC)NC(C)C)OC, Annotation [C8H15N5O-3H]+, Rule of HR True", "208.1191": "Theoretical m/z 208.119835, Mass diff 0 (0 ppm), Formula C9H14N5O", "210.13466": "Theoretical m/z 210.134937, Mass diff 0 (1.32 ppm), SMILES N1=C(N=C(N=C1NC)NC(C)(C)C)OC, Annotation [C9H17N5O-H]+, Rule of HR True", "225.15813": "Theoretical m/z 225.158417, Mass diff 0 (1.28 ppm), SMILES N1=C(N=C(N=C1NCC)NC(C)(C)C)OC, Annotation [C10H19N5O]+, Rule of HR False"}, "num_peaks": "49", "compound_name": "Terbumeton", "retention_time": null, "retention_index": 1721.0, "precursor_mz": 225.15813, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[68.02425, 3241046.0], [69.00823, 3203208.0], [69.06978, 3909390.0], [70.07763, 1072539.0], [71.06027, 1689189.0], [71.08543, 2489219.0], [82.03989, 1400733.0], [83.06025, 5056684.0], [84.04431, 3992539.0], [85.07592, 3659791.0], [85.10107, 4592372.0], [86.03476, 1565340.0], [94.00348, 864633.0], [96.05549, 3999113.0], [97.07593, 2157009.0], [97.1011, 2550219.0], [97.55536, 4262068.0], [98.03468, 2477155.0], [100.05038, 5870352.0], [111.05381, 10995317.0], [112.05038, 6452725.0], [115.08643, 2005076.0], [125.04565, 1571803.0], [126.05344, 3163076.0], [126.06599, 13275853.0], [127.06927, 1662572.0], [128.08162, 3016184.0], [136.08676, 3432391.0], [138.07719, 985622.0], [139.08504, 2703774.0], [140.05649, 5166549.0], [141.06429, 13562389.0], [142.07219, 1312876.0], [153.07689, 2262792.0], [154.07208, 45041368.0], [155.07546, 3578896.0], [167.09265, 1983993.0], [168.08786, 16019429.0], [169.09558, 80798384.0], [170.09889, 9169392.0], [178.10844, 885857.0], [182.1035, 1734943.0], [183.11128, 841088.0], [193.1082, 2034351.0], [194.1035, 1309275.0], [208.1191, 2368034.0], [210.13466, 83269656.0], [211.13805, 9524882.0], [225.15813, 7356352.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H22O6", "inchikey": "JUVIOZPCNVVQFO-HBGVWJBISA-N", "smiles": "CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03855": "Theoretical m/z 77.038578, Mass diff 0 (0.36 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "80.06201": "Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8", "81.06986": "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.0542": "Theoretical m/z 91.054226, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "93.06988": "Theoretical m/z 93.069876, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True", "94.0777": "Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10", "95.08548": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "97.10114": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "102.04626": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05417": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06198": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06984": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.07767": "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10", "107.08549": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "109.10116": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "113.13238": "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17", "115.05415": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "121.1011": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11671": "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15", "129.06972": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08545": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "133.10109": "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13", "134.03607": "Theoretical m/z 134.036231, Mass diff 0 (1.2 ppm), SMILES OC1=CC=CC=2OCCC1=2, Annotation [C8H8O2-2H]+, Rule of HR False", "135.11671": "Theoretical m/z 135.116821, Mass diff 0 (-0.82 ppm), SMILES C\\C=C\\C=C1\\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True", "137.1324": "Theoretical m/z 137.133026, Mass diff 0 (0 ppm), Formula C10H17", "147.06545": "Theoretical m/z 147.065734, Mass diff 0 (0 ppm), Formula C6H11O4", "147.11674": "Theoretical m/z 147.116819, Mass diff 0 (0.54 ppm), SMILES C=C(C)CCC=1C=CC=CC=1, Annotation [C11H14+H]+, Rule of HR True", "149.05959": "Theoretical m/z 149.059706, Mass diff 0 (0.78 ppm), SMILES O=CC=1C=CC=2OCCC=2(C=1), Annotation [C9H8O2+H]+, Rule of HR True", "149.13243": "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17", "151.14806": "Theoretical m/z 151.148676, Mass diff 0 (0 ppm), Formula C11H19", "161.05957": "Theoretical m/z 161.059711, Mass diff 0 (0.88 ppm), SMILES OC1=CC=CC=2OC(C=C)CC1=2, Annotation [C10H10O2-H]+, Rule of HR True", "161.1324": "Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17", "163.14803": "Theoretical m/z 163.148676, Mass diff 0 (0 ppm), Formula C12H19", "169.10126": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", "173.13254": "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17", "175.03886": "Theoretical m/z 175.038975, Mass diff 0 (0.66 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-7H]+, Rule of HR True", "175.14809": "Theoretical m/z 175.148676, Mass diff 0 (0 ppm), Formula C13H19", "176.04684": "Theoretical m/z 176.046801, Mass diff 0 (0.22 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-6H]+, Rule of HR False", "177.05456": "Theoretical m/z 177.054626, Mass diff 0 (0.37 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-5H]+, Rule of HR True", "179.17934": "Theoretical m/z 179.179976, Mass diff 0 (0 ppm), Formula C13H23", "191.07013": "Theoretical m/z 191.070276, Mass diff 0 (0.76 ppm), SMILES O(C=1C=C2OCCCC2(=CC=1(OC)))C, Annotation [C11H14O3-3H]+, Rule of HR True", "191.17928": "Theoretical m/z 191.179976, Mass diff 0 (0 ppm), Formula C14H23", "209.01137": "Theoretical m/z 209.008613, Mass diff -0.003 (0 ppm), Formula C9H5O6", "225.04286": "Theoretical m/z 225.039913, Mass diff -0.003 (0 ppm), Formula C10H9O6", "394.1413": "Theoretical m/z 394.141084, Mass diff 0 (0.55 ppm), SMILES O=C3C=5C=CC=1OC(C(=C)C)CC=1C=5(OC4COC2=CC(OC)=C(OC)C=C2C34), Annotation [C23H22O6]+, Rule of HR False"}, "num_peaks": "75", "compound_name": "Rotenone", "retention_time": null, "retention_index": 3213.7, "precursor_mz": 394.1413, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03855, 333858.0], [80.06201, 174363.0], [81.06986, 689261.0], [91.0542, 248058.0], [93.06988, 428032.0], [94.0777, 521220.0], [95.08548, 2166568.0], [97.10114, 635685.0], [98.10448, 225622.0], [102.04626, 138233.0], [103.05417, 446411.0], [104.06198, 159439.0], [105.06984, 240809.0], [106.07767, 250151.0], [107.08549, 394453.0], [109.10116, 430757.0], [110.10895, 398608.0], [112.12008, 208757.0], [113.13238, 356689.0], [115.05415, 232492.0], [121.1011, 760739.0], [123.11671, 484163.0], [126.13575, 211181.0], [129.06972, 135363.0], [131.08545, 516042.0], [133.10109, 244375.0], [134.03607, 163965.0], [135.11671, 153371.0], [136.12456, 468881.0], [137.1324, 185111.0], [138.1402, 500997.0], [147.06545, 575314.0], [147.11674, 486678.0], [149.05959, 557450.0], [149.13243, 1054182.0], [151.14806, 319378.0], [161.05957, 402959.0], [161.1324, 333876.0], [163.14803, 135078.0], [169.10126, 135197.0], [173.13254, 136599.0], [175.03886, 133182.0], [175.14809, 319855.0], [176.04684, 141719.0], [177.05456, 2532605.0], [179.17934, 261839.0], [181.19492, 267817.0], [184.08824, 134300.0], [191.07013, 7441212.0], [191.17928, 492541.0], [192.07793, 12469603.0], [193.08139, 1272201.0], [207.21068, 141538.0], [208.03099, 189864.0], [209.01137, 347181.0], [209.22642, 201961.0], [210.23418, 133566.0], [217.1951, 134636.0], [225.04286, 219970.0], [233.22633, 181135.0], [235.24205, 258281.0], [249.25755, 153322.0], [259.24197, 188776.0], [266.9989, 167096.0], [267.99851, 144434.0], [334.35998, 139131.0], [341.01746, 175825.0], [355.06952, 158517.0], [371.36783, 165968.0], [373.38281, 207009.0], [394.1413, 2272460.0], [395.1441, 542636.0], [400.98468, 216548.0], [454.45151, 134526.0], [474.51309, 205759.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H14Cl2N2O", "inchikey": "PZBPKYOVPCNPJY-UHFFFAOYSA-N", "smiles": "C=CCOC(CN1C=CN=C1)C2=C(C=C(C=C2)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"75.0229": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "81.06986": "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "89.03851": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05418": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "99.0229": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "102.04635": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "107.04907": "Theoretical m/z 107.049141, Mass diff 0 (-0.66 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.98389": "Theoretical m/z 108.983957, Mass diff 0 (0.61 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True", "109.06478": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "110.99952": "Theoretical m/z 110.999607, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True", "115.05416": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06194": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "121.06469": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "122.99949": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "125.01503": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "129.04456": "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2", "129.06973": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "135.08028": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "137.00261": "Theoretical m/z 137.00274, Mass diff 0 (0 ppm), Formula C10HO", "137.01515": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "140.04935": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "158.97618": "Theoretical m/z 158.976276, Mass diff 0 (0.6 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "168.06816": "Theoretical m/z 168.068748, Mass diff 0 (0 ppm), Formula C11H8N2", "172.95552": "Theoretical m/z 172.955545, Mass diff 0 (0.14 ppm), SMILES OCC=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O-3H]+, Rule of HR True", "176.02592": "Theoretical m/z 176.026702, Mass diff 0 (0 ppm), Formula C10H7ClN", "203.0369": "Theoretical m/z 203.037057, Mass diff 0 (0.77 ppm), SMILES N=1C=CN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C11H11ClN2-3H]+, Rule of HR True", "205.0527": "Theoretical m/z 205.052707, Mass diff 0 (0.04 ppm), SMILES N=1C=CN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C11H11ClN2-H]+, Rule of HR True", "215.00235": "Theoretical m/z 215.002491, Mass diff 0 (0.65 ppm), SMILES O(CC=C)CC=1C=CC(=CC=1Cl)Cl, Annotation [C10H10Cl2O-H]+, Rule of HR True", "240.02145": "Theoretical m/z 240.021561, Mass diff 0 (0.46 ppm), SMILES N=1C=CN(C=1)CCC=2C=CC(=CC=2Cl)Cl, Annotation [C11H10Cl2N2]+, Rule of HR False", "242.01862": "Theoretical m/z 242.013944, Mass diff -0.005 (0 ppm), Formula C11H10Cl2NO", "261.07886": "Theoretical m/z 261.078907, Mass diff 0 (0.18 ppm), SMILES N=1C=CN(C=1)CC(OCC=C)C=2C=CC=CC=2Cl, Annotation [C14H15ClN2O-H]+, Rule of HR True"}, "num_peaks": "57", "compound_name": "Enilconazole", "retention_time": null, "retention_index": 2158.3, "precursor_mz": 296.04837, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.02836, 73657.0], [75.0229, 161867.0], [81.06986, 395055.0], [89.03851, 143930.0], [91.05418, 138031.0], [99.0229, 150607.0], [99.04401, 151683.0], [101.05967, 70822.0], [102.04635, 330642.0], [107.04907, 84083.0], [108.98389, 120657.0], [109.06478, 121521.0], [110.99952, 115449.0], [114.0675, 83323.0], [115.05416, 243185.0], [116.06194, 88022.0], [121.06469, 142820.0], [122.99949, 107011.0], [125.01503, 108832.0], [125.05963, 121195.0], [129.04456, 97108.0], [129.06973, 125514.0], [135.08028, 80772.0], [136.00735, 190434.0], [137.00261, 187307.0], [137.01515, 435766.0], [138.9996, 254822.0], [139.01216, 205093.0], [140.04935, 90315.0], [149.02325, 151483.0], [158.97618, 1442028.0], [159.9796, 102208.0], [160.97324, 879113.0], [161.97655, 118529.0], [162.97024, 178419.0], [168.06816, 142765.0], [171.98398, 752238.0], [172.95552, 6895678.0], [173.95883, 996626.0], [173.98106, 456146.0], [174.95252, 4388656.0], [175.95584, 550967.0], [176.02592, 214400.0], [176.94954, 729650.0], [189.00444, 83937.0], [203.0369, 512942.0], [205.0527, 458732.0], [207.04964, 87725.0], [215.00235, 3063703.0], [216.0058, 271659.0], [216.9995, 2029979.0], [218.00275, 209716.0], [218.99651, 393925.0], [225.09052, 149396.0], [240.02145, 234586.0], [242.01862, 119773.0], [261.07886, 181976.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H6N2OS2", "inchikey": "UELITFHSCLAHKR-UHFFFAOYSA-N", "smiles": "CSC(=O)C1=C2C(=CC=C1)N=NS2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"68.97928": "Theoretical m/z 68.979896, Mass diff 0 (0 ppm), Formula C3HS", "75.0229": "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "77.03851": "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "80.97931": "Theoretical m/z 80.979896, Mass diff 0 (0 ppm), Formula C4HS", "92.97931": "Theoretical m/z 92.979896, Mass diff 0 (0 ppm), Formula C5HS", "94.99492": "Theoretical m/z 94.995546, Mass diff 0 (0 ppm), Formula C5H3S", "104.97932": "Theoretical m/z 104.979346, Mass diff 0 (0.25 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-5H]+, Rule of HR True", "106.9949": "Theoretical m/z 106.994996, Mass diff 0 (0.9 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-3H]+, Rule of HR True", "121.01053": "Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S", "134.98975": "Theoretical m/z 134.989908, Mass diff 0 (1.17 ppm), SMILES O=C(C1=CC=CC=C1)S, Annotation [C7H6OS-3H]+, Rule of HR True", "138.9669": "Theoretical m/z 138.967617, Mass diff 0 (0 ppm), Formula C6H3S2", "149.00546": "Theoretical m/z 149.005563, Mass diff 0 (0.69 ppm), SMILES O=C(C1=CC=CC=C1)SC, Annotation [C8H8OS-3H]+, Rule of HR True", "152.98254": "Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2", "166.96188": "Theoretical m/z 166.961984, Mass diff 0 (0.62 ppm), SMILES O=C(C=1C=CC=CC=1S)S, Annotation [C7H6OS2-3H]+, Rule of HR True", "180.97748": "Theoretical m/z 180.97764, Mass diff 0 (0.88 ppm), SMILES O=C(C=1C=CC=CC=1S)SC, Annotation [C8H8OS2-3H]+, Rule of HR True"}, "num_peaks": "35", "compound_name": "Acibenzolar-S-methyl", "retention_time": null, "retention_index": 1900.6, "precursor_mz": 189.06958, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[68.97928, 1441748.0], [75.0229, 643516.0], [77.03851, 468733.0], [80.97931, 3020607.0], [81.98711, 777270.0], [92.97931, 665013.0], [94.99492, 3446460.0], [104.97932, 519192.0], [105.98711, 770082.0], [106.9949, 11428787.0], [108.00269, 4021920.0], [108.99075, 855865.0], [109.10111, 489586.0], [110.01839, 451700.0], [121.01053, 1777947.0], [134.98975, 13126589.0], [135.9976, 7709681.0], [136.98555, 1188804.0], [137.99333, 451583.0], [138.9669, 7238242.0], [139.97026, 432759.0], [140.96266, 636458.0], [147.08026, 869596.0], [149.00546, 1296694.0], [152.98254, 11104459.0], [153.99037, 2129880.0], [154.97833, 1067059.0], [166.96188, 7186869.0], [167.96518, 649601.0], [168.95763, 673209.0], [180.97748, 35170308.0], [181.98511, 18940586.0], [182.97327, 4613394.0], [183.98112, 1579728.0], [189.06958, 567394.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H24N4O3S", "inchikey": "DSKJPMWIHSOYEA-UHFFFAOYSA-N", "smiles": "CCCCC1=C(N=C(N=C1OS(=O)(=O)N(C)C)NCC)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"68.02428": "Theoretical m/z 68.024322, Mass diff 0 (0.61 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True", "69.06982": "Theoretical m/z 69.069879, Mass diff 0 (0.85 ppm), SMILES CCCCC, Annotation [C5H12-3H]+, Rule of HR True", "71.08547": "Theoretical m/z 71.085529, Mass diff 0 (0.83 ppm), SMILES CCCCC, Annotation [C5H12-H]+, Rule of HR True", "80.04942": "Theoretical m/z 80.049476, Mass diff 0 (0.7 ppm), SMILES NC(=CCC)C, Annotation [C5H11N-5H]+, Rule of HR True", "81.04468": "Theoretical m/z 81.044723, Mass diff 0 (0.53 ppm), SMILES N(=CNC)CC, Annotation [C4H10N2-5H]+, Rule of HR True", "82.06505": "Theoretical m/z 82.065125, Mass diff 0 (-0.91 ppm), SMILES C[N+]1=CC=CC1, Annotation [C5H8N]+, Rule of HR True", "92.062": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06986": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "96.04433": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "108.01128": "Theoretical m/z 108.011379, Mass diff 0 (0.92 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True", "109.076": "Theoretical m/z 109.076021, Mass diff 0 (0.19 ppm), SMILES N(=CNCC)C(=C)C, Annotation [C6H12N2-3H]+, Rule of HR True", "110.07116": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "120.05544": "Theoretical m/z 120.057515, Mass diff 0.002 (0 ppm), Formula C8H8O", "121.07592": "Theoretical m/z 121.076026, Mass diff 0 (0.88 ppm), SMILES N(=CNCC)C(=CC)C, Annotation [C7H14N2-5H]+, Rule of HR True", "122.07112": "Theoretical m/z 122.071273, Mass diff 0 (1.25 ppm), SMILES N(=C)C(=NCC)NCC, Annotation [C6H13N3-5H]+, Rule of HR True", "123.09154": "Theoretical m/z 123.091676, Mass diff 0 (1.11 ppm), SMILES N(=CNCC)C(=CC)C, Annotation [C7H14N2-3H]+, Rule of HR True", "125.06948": "Theoretical m/z 125.071488, Mass diff 0.001 (0 ppm), Formula C6H9N2O", "136.08684": "Theoretical m/z 136.086918, Mass diff 0 (0.57 ppm), SMILES N1=CC=C(N=C1NCC)C, Annotation [C7H11N3-H]+, Rule of HR True", "138.10248": "Theoretical m/z 138.102568, Mass diff 0 (0.63 ppm), SMILES N1=CC=C(N=C1NCC)C, Annotation [C7H11N3+H]+, Rule of HR True", "139.07387": "Theoretical m/z 139.074017, Mass diff 0 (1.06 ppm), SMILES OC=NC(=NCC)NCC, Annotation [C6H13N3O-4H]+, Rule of HR False", "140.10689": "Theoretical m/z 140.106983, Mass diff 0 (0.66 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True", "141.0228": "Theoretical m/z 141.023492, Mass diff 0 (0 ppm), Formula C4H5N4S", "142.04329": "Theoretical m/z 142.043893, Mass diff 0 (0 ppm), Formula C5H8N3S", "148.08672": "Theoretical m/z 148.086923, Mass diff 0 (1.37 ppm), SMILES N1=CC(=C(N=C1NCC)C)C, Annotation [C8H13N3-3H]+, Rule of HR True", "149.07094": "Theoretical m/z 149.071488, Mass diff 0 (0 ppm), Formula C8H9N2O", "150.10251": "Theoretical m/z 150.102573, Mass diff 0 (0.42 ppm), SMILES N1=CC(=C(N=C1NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True", "152.08171": "Theoretical m/z 152.081836, Mass diff 0 (0.83 ppm), SMILES OC1=NC(=NC(=C1)C)NCC, Annotation [C7H11N3O-H]+, Rule of HR True", "153.02283": "Theoretical m/z 153.023492, Mass diff 0 (0 ppm), Formula C5H5N4S", "164.08185": "Theoretical m/z 164.081842, Mass diff 0 (0.05 ppm), SMILES OC1=NC(=NC(=C1C)C)NCC, Annotation [C8H13N3O-3H]+, Rule of HR True", "165.10226": "Theoretical m/z 165.102237, Mass diff 0 (0.14 ppm), SMILES OC1=NC=NC(=C1CCCC)C, Annotation [C9H14N2O-H]+, Rule of HR True", "166.09743": "Theoretical m/z 166.097492, Mass diff 0 (0.37 ppm), SMILES OC1=NC(=NC(=C1C)C)NCC, Annotation [C8H13N3O-H]+, Rule of HR True", "178.09741": "Theoretical m/z 178.097482, Mass diff 0 (0.4 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)N, Annotation [C9H15N3O-3H]+, Rule of HR True", "180.11302": "Theoretical m/z 180.113132, Mass diff 0 (0.62 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)N, Annotation [C9H15N3O-H]+, Rule of HR True", "192.11308": "Theoretical m/z 192.113138, Mass diff 0 (0.3 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)NC, Annotation [C10H17N3O-3H]+, Rule of HR True", "192.14941": "Theoretical m/z 192.149524, Mass diff 0 (0.6 ppm), SMILES N1=CC(=C(N=C1NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True", "193.14471": "Theoretical m/z 193.145322, Mass diff 0 (0 ppm), Formula C10H17N4", "203.04837": "Theoretical m/z 203.048486, Mass diff 0 (0.57 ppm), SMILES O=S(=O)(OC(=N)C(=CC)C)N(C)C, Annotation [C7H14N2O3S-3H]+, Rule of HR True", "206.12869": "Theoretical m/z 206.129337, Mass diff 0 (0 ppm), Formula C11H16N3O", "208.14435": "Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)NCC, Annotation [C11H19N3O-H]+, Rule of HR True", "213.10425": "Theoretical m/z 213.102788, Mass diff -0.002 (0 ppm), Formula C13H13N2O", "228.04352": "Theoretical m/z 228.043741, Mass diff 0 (0.97 ppm), SMILES O=S(=O)(OC1=NC=NC(=C1C)C)N(C)C, Annotation [C8H13N3O3S-3H]+, Rule of HR True", "230.05931": "Theoretical m/z 230.059391, Mass diff 0 (0.35 ppm), SMILES O=S(=O)(OC1=NC=NC(=C1C)C)N(C)C, Annotation [C8H13N3O3S-H]+, Rule of HR True", "273.10129": "Theoretical m/z 273.101581, Mass diff 0 (1.07 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)N)NC, Annotation [C10H18N4O3S-H]+, Rule of HR True", "301.13257": "Theoretical m/z 301.132892, Mass diff 0 (1.07 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)NCC)NC, Annotation [C12H22N4O3S-H]+, Rule of HR True", "316.15631": "Theoretical m/z 316.156373, Mass diff 0 (0.2 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)NCC)N(C)C, Annotation [C13H24N4O3S]+, Rule of HR False"}, "num_peaks": "60", "compound_name": "Bupirimate", "retention_time": null, "retention_index": 2206.2, "precursor_mz": 316.15631, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[68.02428, 391335.0], [69.06982, 665611.0], [71.08547, 698228.0], [80.04942, 477725.0], [81.04468, 1185533.0], [82.06505, 804018.0], [92.062, 596825.0], [93.06986, 568595.0], [96.04433, 5990234.0], [108.01128, 4199418.0], [109.076, 5564672.0], [110.07116, 1559772.0], [120.05544, 566286.0], [121.07592, 609928.0], [122.07112, 1603551.0], [123.09154, 2136675.0], [125.06948, 843331.0], [136.08684, 673610.0], [137.08202, 728046.0], [138.10248, 7999061.0], [139.07387, 1734446.0], [139.10579, 730236.0], [140.10689, 1115850.0], [141.0228, 450097.0], [142.04329, 723655.0], [148.08672, 703084.0], [149.07094, 476097.0], [150.10251, 8626553.0], [151.07399, 729890.0], [151.1058, 1906761.0], [152.08171, 1150026.0], [153.02283, 407374.0], [164.08185, 5859460.0], [165.10226, 5415672.0], [166.09743, 16583645.0], [167.10075, 2375227.0], [178.09741, 1842205.0], [180.11302, 1389729.0], [184.06511, 444855.0], [192.11308, 1191332.0], [192.14941, 4699605.0], [193.14471, 28397720.0], [194.148, 4174560.0], [203.04837, 1124663.0], [206.12869, 619707.0], [208.14435, 38982920.0], [209.14763, 5889499.0], [210.15059, 421282.0], [212.0963, 996508.0], [213.10425, 687338.0], [224.09631, 707638.0], [228.04352, 1122132.0], [230.05931, 4356083.0], [273.10129, 27072556.0], [274.10495, 2763493.0], [275.09714, 1297058.0], [301.13257, 1464476.0], [316.15631, 8799023.0], [317.15994, 1180201.0], [318.15164, 455789.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H23N3OS", "inchikey": "PRLVTUNWOQKEAI-UHFFFAOYSA-N", "smiles": "CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"69.00826": "Theoretical m/z 69.008888, Mass diff 0 (0 ppm), Formula C2HN2O", "69.06979": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "70.07765": "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10", "71.99017": "Theoretical m/z 71.990243, Mass diff 0 (1.02 ppm), SMILES N=CSC, Annotation [C2H5NS-3H]+, Rule of HR True", "72.08067": "Theoretical m/z 72.080772, Mass diff 0 (-1.42 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True", "77.03848": "Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04633": "Theoretical m/z 78.046403, Mass diff 0 (0.93 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "79.05415": "Theoretical m/z 79.054228, Mass diff 0 (0.98 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True", "83.06027": "Theoretical m/z 83.060373, Mass diff 0 (1.24 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True", "84.04433": "Theoretical m/z 84.044389, Mass diff 0 (0.7 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-3H]+, Rule of HR True", "85.07594": "Theoretical m/z 85.076023, Mass diff 0 (0.97 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-H]+, Rule of HR True", "85.10109": "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13", "85.96941": "Theoretical m/z 85.969512, Mass diff 0 (1.19 ppm), SMILES O=CNCS, Annotation [C2H5NOS-5H]+, Rule of HR True", "87.00107": "Theoretical m/z 87.001694, Mass diff 0 (0 ppm), Formula C2H3N2S", "91.05416": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.062": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.05724": "Theoretical m/z 93.057297, Mass diff 0 (0.62 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False", "94.06505": "Theoretical m/z 94.065123, Mass diff 0 (0.77 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N+H]+, Rule of HR True", "95.08544": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "97.07595": "Theoretical m/z 97.076021, Mass diff 0 (0.73 ppm), SMILES N(=CN)C(C)(C)C, Annotation [C5H12N2-3H]+, Rule of HR True", "98.09634": "Theoretical m/z 98.096428, Mass diff 0 (-0.9 ppm), SMILES C[N+]1=CCCCC1, Annotation [C6H12N]+, Rule of HR True", "100.02142": "Theoretical m/z 100.021547, Mass diff 0 (1.27 ppm), SMILES N(=CS)C(C)C, Annotation [C4H9NS-3H]+, Rule of HR True", "102.99598": "Theoretical m/z 102.996609, Mass diff 0 (0 ppm), Formula C2H3N2OS", "104.04937": "Theoretical m/z 104.049478, Mass diff 0 (1.04 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-3H]+, Rule of HR True", "105.0572": "Theoretical m/z 105.057303, Mass diff 0 (0.98 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-2H]+, Rule of HR False", "106.06498": "Theoretical m/z 106.065128, Mass diff 0 (1.4 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-H]+, Rule of HR True", "107.07278": "Theoretical m/z 107.072953, Mass diff 0 (1.62 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N]+, Rule of HR False", "109.01055": "Theoretical m/z 109.011196, Mass diff 0 (0 ppm), Formula C6H5S", "111.05518": "Theoretical m/z 111.055289, Mass diff 0 (0.98 ppm), SMILES O=C(NC)NC(C)C, Annotation [C5H12N2O-5H]+, Rule of HR True", "114.03712": "Theoretical m/z 114.037195, Mass diff 0 (0.65 ppm), SMILES N(=CS)C(C)(C)C, Annotation [C5H11NS-3H]+, Rule of HR True", "115.03233": "Theoretical m/z 115.032441, Mass diff 0 (0.97 ppm), SMILES N=C(NC(C)C)S, Annotation [C4H10N2S-3H]+, Rule of HR True", "116.0527": "Theoretical m/z 116.052845, Mass diff 0 (1.25 ppm), SMILES N(=CS)C(C)(C)C, Annotation [C5H11NS-H]+, Rule of HR True", "117.06972": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.05237": "Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2", "125.1072": "Theoretical m/z 125.107324, Mass diff 0 (0.99 ppm), SMILES N(=CNCC)C(C)(C)C, Annotation [C7H16N2-3H]+, Rule of HR True", "129.06966": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "133.08839": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "136.02141": "Theoretical m/z 136.021539, Mass diff 0 (0.95 ppm), SMILES C1=CC=C(C=C1)NCS, Annotation [C7H9NS-3H]+, Rule of HR True", "138.037": "Theoretical m/z 138.037189, Mass diff 0 (1.37 ppm), SMILES C1=CC=C(C=C1)NCS, Annotation [C7H9NS-H]+, Rule of HR True", "139.12282": "Theoretical m/z 139.122979, Mass diff 0 (1.15 ppm), SMILES N(=CNC(C)C)C(C)(C)C, Annotation [C8H18N2-3H]+, Rule of HR True", "157.07927": "Theoretical m/z 157.0794, Mass diff 0 (0.83 ppm), SMILES N(=C(NCC)S)C(C)(C)C, Annotation [C7H16N2S-3H]+, Rule of HR True", "160.05037": "Theoretical m/z 160.051087, Mass diff 0 (0 ppm), Formula C8H6N3O", "161.09587": "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O", "171.09488": "Theoretical m/z 171.095041, Mass diff 0 (0.94 ppm), SMILES N(=C(NC(C)C)S)C(C)(C)C, Annotation [C8H18N2S-3H]+, Rule of HR True", "172.10262": "Theoretical m/z 172.102866, Mass diff 0 (1.43 ppm), SMILES N(=C(NC(C)C)S)C(C)(C)C, Annotation [C8H18N2S-2H]+, Rule of HR False", "174.06598": "Theoretical m/z 174.066737, Mass diff 0 (0 ppm), Formula C9H8N3O", "175.08643": "Theoretical m/z 175.086587, Mass diff 0 (0.9 ppm), SMILES O=C(NC1=CC=CC=C1)NC(C)C, Annotation [C10H14N2O-3H]+, Rule of HR True", "185.11054": "Theoretical m/z 185.110696, Mass diff 0 (0.84 ppm), SMILES N(=C(NC(C)C)SC)C(C)(C)C, Annotation [C9H20N2S-3H]+, Rule of HR True", "189.10205": "Theoretical m/z 189.102243, Mass diff 0 (1.02 ppm), SMILES O=C(NC(C)C)N(C1=CC=CC=C1)C, Annotation [C11H16N2O-3H]+, Rule of HR True", "190.10986": "Theoretical m/z 190.110068, Mass diff 0 (1.09 ppm), SMILES O=C(NC(C)C)N(C1=CC=CC=C1)C, Annotation [C11H16N2O-2H]+, Rule of HR False", "193.04285": "Theoretical m/z 193.043003, Mass diff 0 (0.79 ppm), SMILES O=CN(C1=CC=CC=C1)CSC=N, Annotation [C9H10N2OS-H]+, Rule of HR True", "193.10103": "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13", "216.11304": "Theoretical m/z 216.113138, Mass diff 0 (0.45 ppm), SMILES O=C(N(C=N)C(C)C)N(C1=CC=CC=C1)C, Annotation [C12H17N3O-3H]+, Rule of HR True", "218.12866": "Theoretical m/z 218.128788, Mass diff 0 (0.59 ppm), SMILES O=C(N(C=N)C(C)C)N(C1=CC=CC=C1)C, Annotation [C12H17N3O-H]+, Rule of HR True", "249.10548": "Theoretical m/z 249.10561, Mass diff 0 (0.52 ppm), SMILES O=CN(C1=CC=CC=C1)CSC=NC(C)(C)C, Annotation [C13H18N2OS-H]+, Rule of HR True", "290.13165": "Theoretical m/z 290.13216, Mass diff 0.001 (1.76 ppm), SMILES O=C2N(C1=CC=CC=C1)CSC(=NC(C)(C)C)N2CC, Annotation [C15H21N3OS-H]+, Rule of HR True", "305.15527": "Theoretical m/z 305.15564, Mass diff 0 (1.21 ppm), SMILES O=C2N(C1=CC=CC=C1)CSC(=NC(C)(C)C)N2C(C)C, Annotation [C16H23N3OS]+, Rule of HR False"}, "num_peaks": "82", "compound_name": "Buprofezin", "retention_time": null, "retention_index": 2197.8, "precursor_mz": 305.15527, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[69.00826, 1355196.0], [69.06979, 1294869.0], [70.07765, 655866.0], [71.99017, 650607.0], [72.08067, 485708.0], [75.01368, 3842790.0], [77.03848, 10972081.0], [78.04633, 1617477.0], [79.05415, 1252347.0], [83.06027, 19009264.0], [84.04433, 7308419.0], [85.07594, 857691.0], [85.10109, 863083.0], [85.96941, 2057480.0], [87.00107, 815754.0], [89.02927, 647408.0], [91.05416, 4251626.0], [92.062, 717069.0], [93.05724, 1367939.0], [94.06505, 868213.0], [95.08544, 439542.0], [97.07595, 1327317.0], [98.0838, 658472.0], [98.09634, 1650335.0], [100.02142, 13444122.0], [101.02482, 798038.0], [101.98814, 2186888.0], [102.01726, 680412.0], [102.99598, 1982333.0], [104.04937, 21201032.0], [105.0572, 38263748.0], [106.06498, 27043344.0], [107.07278, 4008059.0], [109.01055, 645728.0], [111.05518, 618006.0], [114.03712, 547805.0], [115.03233, 12451006.0], [116.0527, 6254160.0], [117.06972, 882516.0], [118.05237, 1127110.0], [119.03644, 13264936.0], [120.03978, 1249149.0], [125.1072, 3025172.0], [129.06966, 952640.0], [130.07754, 468043.0], [131.07619, 8989051.0], [132.08072, 2154241.0], [133.08839, 1222442.0], [136.02141, 1549116.0], [138.037, 425733.0], [139.12282, 2748517.0], [140.1306, 4615958.0], [157.07927, 6574844.0], [158.05064, 1341797.0], [160.05037, 1083310.0], [161.09587, 450188.0], [171.09488, 17857656.0], [172.10262, 19588170.0], [173.10608, 2442936.0], [174.06598, 559025.0], [174.09853, 1518946.0], [175.08643, 39715440.0], [176.08974, 4391454.0], [185.11054, 3581876.0], [189.10205, 600066.0], [190.10986, 6276612.0], [191.11319, 695721.0], [192.03493, 2503641.0], [193.04285, 3629699.0], [193.10103, 797642.0], [194.04613, 411611.0], [216.11304, 1343350.0], [218.12866, 690327.0], [230.12862, 1520914.0], [248.09746, 5890144.0], [249.10548, 10520900.0], [250.10876, 1654261.0], [251.10147, 500988.0], [263.10828, 914593.0], [277.16052, 1711819.0], [290.13165, 473473.0], [305.15527, 1771183.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H13NO2S", "inchikey": "GYSSRZJIHXQEHQ-UHFFFAOYSA-N", "smiles": "CC1=C(SCCO1)C(=O)NC2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "86.98994": "Theoretical m/z 86.989915, Mass diff 0 (0.28 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True", "91.05427": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.04949": "Theoretical m/z 92.049472, Mass diff 0 (0.19 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True", "93.05735": "Theoretical m/z 93.057297, Mass diff 0 (0.56 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False", "115.05425": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "132.04439": "Theoretical m/z 132.044397, Mass diff 0 (0.05 ppm), SMILES O=C(NC1=CC=CC=C1)C, Annotation [C8H9NO-3H]+, Rule of HR True", "143.01614": "Theoretical m/z 143.016132, Mass diff 0 (0.06 ppm), SMILES O=CC1=C(OCCS1)C, Annotation [C6H8O2S-H]+, Rule of HR True", "175.06284": "Theoretical m/z 175.062781, Mass diff 0 (0.34 ppm), SMILES O=C(C=C(O)C)NC1=CC=CC=C1, Annotation [C10H11NO2-2H]+, Rule of HR False", "235.06619": "Theoretical m/z 235.066148, Mass diff 0 (0.18 ppm), SMILES O=C(NC1=CC=CC=C1)C2=C(OCCS2)C, Annotation [C12H13NO2S]+, Rule of HR False"}, "num_peaks": "20", "compound_name": "Carboxin", "retention_time": null, "retention_index": 2221.0, "precursor_mz": 235.06619, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03858, 2239056.0], [86.98994, 21825602.0], [87.99775, 1982824.0], [88.98571, 1033768.0], [91.05427, 1041453.0], [92.04949, 1756900.0], [93.05735, 2717821.0], [115.05425, 1569090.0], [132.04439, 4252006.0], [142.00845, 1473116.0], [143.01614, 93770976.0], [144.01938, 6343194.0], [145.01186, 4541606.0], [175.06284, 991771.0], [190.00829, 1004105.0], [218.03969, 13584838.0], [219.04314, 1551567.0], [235.06619, 40728060.0], [236.06963, 5109536.0], [237.0619, 2110238.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H18O5S", "inchikey": "IRCMYGHHKLLGHV-UHFFFAOYSA-N", "smiles": "CCOC1C(C2=C(O1)C=CC(=C2)OS(=O)(=O)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"71.08549": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "77.03853": "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04637": "Theoretical m/z 78.046403, Mass diff 0 (0.42 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "78.98478": "Theoretical m/z 78.984829, Mass diff 0 (0.62 ppm), SMILES O=S(=O)C, Annotation [CH4O2S-H]+, Rule of HR True", "79.05419": "Theoretical m/z 79.054228, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True", "81.06986": "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "85.10114": "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13", "89.03854": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.0542": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06988": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04129": "Theoretical m/z 94.041313, Mass diff 0 (-0.25 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08549": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "103.05418": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06198": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06984": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04907": "Theoretical m/z 107.049141, Mass diff 0 (-0.66 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "109.06477": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "115.05416": "Theoretical m/z 115.054229, Mass diff 0 (0.6 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-5H]+, Rule of HR True", "117.06976": "Theoretical m/z 117.069879, Mass diff 0 (1.02 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True", "119.04909": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "121.0647": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "122.07252": "Theoretical m/z 122.073165, Mass diff 0 (0 ppm), Formula C8H10O", "123.04393": "Theoretical m/z 123.044604, Mass diff 0 (0 ppm), Formula C7H7O2", "131.04909": "Theoretical m/z 131.049148, Mass diff 0 (0.44 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-5H]+, Rule of HR True", "133.0647": "Theoretical m/z 133.064798, Mass diff 0 (0.73 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-3H]+, Rule of HR True", "134.07248": "Theoretical m/z 134.072623, Mass diff 0 (1.06 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-2H]+, Rule of HR False", "135.08031": "Theoretical m/z 135.080448, Mass diff 0 (1.02 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True", "136.05182": "Theoretical m/z 136.052429, Mass diff 0 (0 ppm), Formula C8H8O2", "137.05962": "Theoretical m/z 137.060255, Mass diff 0 (0 ppm), Formula C8H9O2", "143.04909": "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O", "147.04392": "Theoretical m/z 147.044051, Mass diff 0 (0.89 ppm), SMILES O(C1=CC=CC=C1)COCC, Annotation [C9H12O2-5H]+, Rule of HR True", "149.05966": "Theoretical m/z 149.059701, Mass diff 0 (0.28 ppm), SMILES O(C1=CC=CC=C1)COCC, Annotation [C9H12O2-3H]+, Rule of HR True", "150.06746": "Theoretical m/z 150.067526, Mass diff 0 (0.44 ppm), SMILES O(C1=CC=CC=C1)COCC, Annotation [C9H12O2-2H]+, Rule of HR False", "161.0596": "Theoretical m/z 161.059701, Mass diff 0 (0.63 ppm), SMILES OC=1C=CC=2OCC(C=2(C=1))(C)C, Annotation [C10H12O2-3H]+, Rule of HR True", "163.07518": "Theoretical m/z 163.075351, Mass diff 0 (1.05 ppm), SMILES OC=1C=CC=2OCC(C=2(C=1))(C)C, Annotation [C10H12O2-H]+, Rule of HR True", "179.07016": "Theoretical m/z 179.07027, Mass diff 0 (0.62 ppm), SMILES OC=1C=CC=2OC(O)C(C=2(C=1))(C)C, Annotation [C10H12O3-H]+, Rule of HR True", "201.02148": "Theoretical m/z 201.02161, Mass diff 0 (0.65 ppm), SMILES O=S(=O)(OC1=CC=C(OC)C=C1)C, Annotation [C8H10O4S-H]+, Rule of HR True", "207.1015": "Theoretical m/z 207.101566, Mass diff 0 (0.32 ppm), SMILES OC=1C=CC=2OC(OCC)C(C=2(C=1))(C)C, Annotation [C12H16O3-H]+, Rule of HR True", "241.05273": "Theoretical m/z 241.052906, Mass diff 0 (0.73 ppm), SMILES O=S(=O)(OC=1C=CC=2OCC(C=2(C=1))(C)C)C, Annotation [C11H14O4S-H]+, Rule of HR True", "286.08679": "Theoretical m/z 286.086945, Mass diff 0 (0.54 ppm), SMILES O=S(=O)(OC=1C=CC=2OC(OCC)C(C=2(C=1))(C)C)C, Annotation [C13H18O5S]+, Rule of HR False"}, "num_peaks": "51", "compound_name": "Ethofumesate", "retention_time": null, "retention_index": 1954.4, "precursor_mz": 286.08679, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[71.08549, 865761.0], [77.03853, 5498833.0], [78.04637, 1365246.0], [78.98478, 842250.0], [79.05419, 8883836.0], [80.05753, 715402.0], [81.06986, 2676462.0], [85.10114, 903865.0], [89.03854, 916264.0], [91.0542, 9292769.0], [92.05755, 869818.0], [93.06988, 864479.0], [94.04129, 1084918.0], [95.08549, 1106636.0], [103.05418, 4161526.0], [104.06198, 700341.0], [105.06984, 18797736.0], [106.07318, 1884048.0], [107.04907, 2753994.0], [109.06477, 3306380.0], [115.05416, 9099168.0], [116.05748, 1180992.0], [117.06976, 839588.0], [119.04909, 2023699.0], [121.0647, 1611190.0], [122.07252, 2102409.0], [123.04393, 3274576.0], [131.04909, 642230.0], [133.0647, 24673474.0], [134.07248, 4586672.0], [135.08031, 2949821.0], [136.05182, 666832.0], [137.05962, 36075832.0], [138.06293, 3112914.0], [143.04909, 3782752.0], [147.04392, 2326643.0], [149.05966, 1580306.0], [150.06746, 1115881.0], [161.0596, 63782424.0], [162.06293, 8898819.0], [163.07518, 10025008.0], [164.07861, 1258435.0], [179.07016, 24611972.0], [180.07346, 2499862.0], [201.02148, 1562419.0], [207.1015, 58338612.0], [208.1048, 7812916.0], [241.05273, 3867648.0], [286.08679, 18776166.0], [287.09027, 2537814.0], [288.0824, 1036230.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H17N3OS", "inchikey": "LMVPQMGRYSRMIW-KRWDZBQOSA-N", "smiles": "CC1(C(=O)N(C(=N1)SC)NC2=CC=CC=C2)C3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"69.06982": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "71.08547": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "77.03851": "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04636": "Theoretical m/z 78.046403, Mass diff 0 (0.55 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "79.05417": "Theoretical m/z 79.054228, Mass diff 0 (0.73 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True", "85.10111": "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13", "91.04161": "Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False", "92.04941": "Theoretical m/z 92.049472, Mass diff 0 (0.68 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True", "93.05727": "Theoretical m/z 93.057297, Mass diff 0 (0.3 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False", "99.11674": "Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15", "102.04636": "Theoretical m/z 102.046398, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-4H]+, Rule of HR False", "103.05415": "Theoretical m/z 103.054223, Mass diff 0 (0.71 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True", "104.06195": "Theoretical m/z 104.062048, Mass diff 0 (0.95 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-2H]+, Rule of HR False", "105.06982": "Theoretical m/z 105.069873, Mass diff 0 (0.51 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True", "106.06507": "Theoretical m/z 106.065128, Mass diff 0 (0.55 ppm), SMILES NCC1=CC=CC=C1, Annotation [C7H9N-H]+, Rule of HR True", "113.13237": "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17", "118.06498": "Theoretical m/z 118.065126, Mass diff 0 (1.23 ppm), SMILES NC(C1=CC=CC=C1)C, Annotation [C8H11N-3H]+, Rule of HR True", "119.06025": "Theoretical m/z 119.060373, Mass diff 0 (1.03 ppm), SMILES C1=CC=C(C=C1)NNC, Annotation [C7H10N2-3H]+, Rule of HR True", "121.01054": "Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S", "129.04457": "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2", "130.06502": "Theoretical m/z 130.065118, Mass diff 0 (0.75 ppm), SMILES N(=C)C(C1=CC=CC=C1)C, Annotation [C9H11N-3H]+, Rule of HR True", "131.06024": "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2", "133.06467": "Theoretical m/z 133.064792, Mass diff 0 (0.92 ppm), SMILES O=CC(C1=CC=CC=C1)C, Annotation [C9H10O-H]+, Rule of HR True", "146.05989": "Theoretical m/z 146.060037, Mass diff 0 (1.01 ppm), SMILES O=C(N)C(C1=CC=CC=C1)C, Annotation [C9H11NO-3H]+, Rule of HR True", "162.03708": "Theoretical m/z 162.037195, Mass diff 0 (0.71 ppm), SMILES N(=CS)C(C1=CC=CC=C1)C, Annotation [C9H11NS-3H]+, Rule of HR True", "163.03226": "Theoretical m/z 163.032994, Mass diff 0 (0 ppm), Formula C8H7N2S", "180.0806": "Theoretical m/z 180.08078, Mass diff 0 (-1 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "191.06355": "Theoretical m/z 191.063745, Mass diff 0 (1.02 ppm), SMILES N(=C(N)SC)C(C1=CC=CC=C1)C, Annotation [C10H14N2S-3H]+, Rule of HR True", "194.09631": "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N", "206.07457": "Theoretical m/z 206.07464, Mass diff 0 (0.34 ppm), SMILES N(=C(NN)SC)C(C1=CC=CC=C1)C, Annotation [C10H15N3S-3H]+, Rule of HR True", "209.10724": "Theoretical m/z 209.107873, Mass diff 0 (0 ppm), Formula C14H13N2", "223.08647": "Theoretical m/z 223.086587, Mass diff 0 (0.53 ppm), SMILES O=C(NNC1=CC=CC=C1)CC2=CC=CC=C2, Annotation [C14H14N2O-3H]+, Rule of HR True", "237.10208": "Theoretical m/z 237.102243, Mass diff 0 (0.69 ppm), SMILES O=C(NNC1=CC=CC=C1)C(C2=CC=CC=C2)C, Annotation [C15H16N2O-3H]+, Rule of HR True", "253.06654": "Theoretical m/z 253.068711, Mass diff 0.002 (0 ppm), Formula C16H13OS", "268.09": "Theoretical m/z 268.090295, Mass diff 0 (1.1 ppm), SMILES N(=C(NNC1=CC=CC=C1)S)C(C2=CC=CC=C2)C, Annotation [C15H17N3S-3H]+, Rule of HR True", "311.10815": "Theoretical m/z 311.108674, Mass diff 0.001 (1.68 ppm), SMILES O=C3N(NC1=CC=CC=C1)C(=NC3(C2=CC=CC=C2)C)SC, Annotation [C17H17N3OS]+, Rule of HR False"}, "num_peaks": "48", "compound_name": "Fenamidone", "retention_time": null, "retention_index": 2516.1, "precursor_mz": 311.10815, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[69.06982, 2282108.0], [71.08547, 6487670.0], [77.03851, 17415344.0], [78.04636, 4880671.0], [79.05417, 1316675.0], [85.10111, 8420531.0], [91.04161, 18427032.0], [92.04941, 7277821.0], [93.05727, 3978164.0], [99.11674, 2328901.0], [102.04636, 1350028.0], [103.05415, 17174370.0], [104.06195, 9726849.0], [105.06982, 8156076.0], [106.06507, 1589715.0], [113.13237, 1360232.0], [118.06498, 7179476.0], [119.06025, 1747935.0], [121.01054, 6952288.0], [129.04457, 2381139.0], [130.06502, 2036222.0], [131.06024, 1694144.0], [132.05687, 5223785.0], [133.06467, 1497173.0], [146.05989, 1635793.0], [162.03708, 6358848.0], [163.03226, 2270290.0], [180.0806, 5085106.0], [191.06355, 1931709.0], [194.09631, 2147028.0], [195.09154, 2761186.0], [206.07457, 32152276.0], [207.07802, 3378894.0], [209.10724, 7216709.0], [210.11507, 16279203.0], [211.11832, 2385281.0], [223.08647, 7150340.0], [237.10208, 73182472.0], [238.10997, 95774784.0], [239.11317, 16036299.0], [240.11644, 1359291.0], [253.06654, 1780430.0], [268.09, 129797872.0], [269.09351, 20215544.0], [270.08588, 6998940.0], [283.11356, 8692036.0], [284.11704, 1569478.0], [311.10815, 1417036.0]]}], "queries": null, "n_row": 133, "n_col": 133, "row": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 109, 109, 109, 109, 109, 109, 109, 109, 109, 109, 109, 109, 109, 109, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132], "col": [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 14, 15, 17, 18, 19, 20, 21, 25, 27, 29, 30, 31, 32, 33, 34, 35, 37, 38, 41, 43, 44, 45, 46, 49, 53, 56, 58, 64, 74, 77, 88, 89, 90, 91, 92, 95, 97, 98, 99, 100, 101, 102, 103, 104, 105, 110, 111, 112, 113, 114, 115, 118, 119, 120, 124, 125, 126, 127, 129, 131, 132, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 14, 15, 16, 17, 18, 19, 20, 21, 25, 27, 29, 30, 33, 34, 35, 37, 38, 39, 44, 45, 58, 61, 64, 73, 74, 77, 81, 83, 85, 88, 89, 90, 91, 92, 94, 97, 98, 99, 100, 101, 102, 103, 104, 105, 107, 110, 111, 112, 113, 114, 116, 120, 122, 124, 126, 127, 128, 129, 130, 132, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 14, 15, 16, 17, 18, 19, 20, 21, 25, 27, 29, 30, 33, 34, 35, 37, 38, 39, 41, 43, 44, 45, 46, 49, 52, 53, 54, 56, 58, 61, 64, 73, 74, 77, 83, 85, 88, 89, 90, 91, 92, 94, 97, 98, 99, 100, 101, 102, 103, 104, 105, 107, 108, 110, 111, 112, 113, 114, 116, 120, 122, 124, 126, 127, 128, 129, 130, 132, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 14, 15, 17, 18, 19, 20, 21, 25, 34, 35, 37, 38, 44, 45, 57, 58, 65, 72, 74, 77, 81, 85, 86, 88, 89, 90, 91, 92, 94, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 108, 111, 112, 114, 120, 121, 124, 126, 127, 129, 131, 132, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 14, 15, 17, 18, 19, 20, 21, 25, 29, 30, 31, 32, 33, 34, 35, 37, 38, 44, 45, 58, 59, 61, 64, 73, 74, 77, 82, 83, 84, 86, 88, 89, 90, 91, 92, 97, 98, 99, 100, 101, 102, 103, 104, 105, 107, 110, 111, 112, 113, 114, 115, 121, 122, 124, 125, 127, 128, 129, 130, 132, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 14, 15, 17, 18, 19, 20, 21, 25, 29, 30, 31, 32, 33, 34, 35, 37, 38, 44, 45, 58, 59, 61, 64, 73, 74, 77, 82, 83, 84, 86, 88, 89, 90, 91, 92, 97, 98, 99, 100, 101, 102, 103, 104, 105, 107, 110, 112, 113, 114, 115, 121, 122, 124, 127, 128, 129, 130, 132, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 14, 15, 16, 17, 18, 19, 20, 21, 22, 25, 26, 27, 29, 30, 31, 32, 33, 34, 35, 37, 38, 41, 43, 44, 45, 46, 49, 52, 53, 54, 56, 57, 58, 59, 61, 64, 65, 72, 73, 74, 77, 84, 85, 88, 89, 90, 91, 92, 93, 94, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 107, 108, 110, 111, 112, 113, 114, 115, 116, 118, 119, 120, 121, 124, 126, 127, 128, 129, 130, 131, 132, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 58, 61, 64, 65, 66, 74, 77, 80, 82, 83, 85, 87, 88, 89, 90, 91, 92, 93, 94, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 124, 126, 129, 130, 131, 132, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 25, 26, 27, 29, 30, 31, 32, 33, 34, 35, 37, 38, 41, 43, 44, 45, 46, 49, 52, 53, 54, 56, 57, 58, 59, 74, 77, 88, 90, 91, 92, 93, 97, 98, 99, 101, 102, 103, 108, 111, 112, 114, 116, 120, 125, 126, 127, 128, 129, 132, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 14, 15, 16, 17, 18, 19, 20, 21, 25, 27, 29, 30, 31, 32, 33, 34, 35, 37, 38, 41, 43, 44, 45, 46, 49, 52, 53, 54, 56, 64, 74, 77, 88, 89, 90, 91, 92, 95, 97, 98, 99, 100, 101, 102, 103, 104, 105, 108, 110, 111, 112, 113, 114, 115, 118, 119, 120, 124, 125, 126, 129, 131, 132, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 14, 15, 16, 17, 18, 19, 20, 21, 25, 27, 29, 30, 31, 32, 33, 34, 35, 37, 38, 41, 43, 44, 45, 46, 49, 53, 56, 58, 64, 74, 77, 88, 89, 90, 91, 92, 95, 97, 98, 99, 100, 101, 102, 103, 104, 105, 110, 111, 112, 113, 114, 115, 118, 119, 120, 124, 125, 126, 129, 131, 132, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 17, 18, 19, 20, 21, 25, 26, 29, 30, 31, 32, 33, 34, 35, 37, 38, 40, 44, 45, 46, 47, 48, 57, 58, 64, 65, 66, 70, 72, 74, 77, 80, 88, 90, 91, 92, 95, 97, 98, 99, 101, 102, 103, 104, 105, 110, 112, 113, 114, 116, 118, 119, 120, 122, 124, 126, 127, 128, 129, 131, 132, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 17, 18, 19, 20, 21, 22, 23, 25, 27, 30, 31, 32, 33, 34, 35, 37, 38, 41, 43, 44, 45, 46, 49, 53, 56, 58, 59, 64, 67, 70, 72, 73, 74, 77, 84, 85, 88, 90, 91, 92, 95, 96, 97, 98, 99, 101, 102, 103, 104, 105, 110, 111, 112, 113, 114, 115, 117, 118, 119, 120, 121, 124, 128, 129, 131, 132, 7, 8, 11, 12, 13, 16, 18, 22, 27, 37, 63, 67, 69, 70, 71, 72, 85, 88, 89, 122, 125, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 14, 15, 16, 17, 18, 19, 20, 21, 22, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 41, 43, 44, 45, 46, 47, 48, 49, 52, 53, 54, 55, 56, 57, 58, 67, 73, 74, 77, 80, 85, 86, 88, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 107, 108, 110, 112, 113, 114, 115, 116, 118, 120, 121, 122, 124, 125, 126, 127, 128, 129, 130, 131, 132, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 14, 15, 17, 18, 19, 20, 21, 22, 24, 25, 26, 27, 29, 30, 31, 32, 33, 34, 35, 36, 37, 39, 41, 42, 43, 44, 45, 46, 47, 48, 49, 51, 52, 53, 54, 55, 56, 57, 58, 61, 64, 66, 67, 73, 74, 77, 80, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 99, 100, 101, 102, 103, 104, 105, 107, 108, 110, 111, 112, 113, 114, 115, 116, 118, 120, 121, 122, 124, 126, 127, 128, 129, 130, 131, 132, 1, 2, 6, 8, 9, 10, 13, 14, 16, 17, 18, 19, 21, 24, 25, 26, 27, 28, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 60, 65, 66, 74, 80, 81, 83, 84, 85, 88, 89, 90, 91, 92, 98, 99, 102, 106, 110, 111, 112, 113, 114, 118, 120, 125, 127, 128, 131, 132, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 60, 61, 65, 66, 73, 74, 80, 81, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 111, 112, 113, 114, 115, 116, 118, 120, 121, 122, 124, 125, 126, 127, 128, 129, 130, 131, 132, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 25, 26, 27, 29, 30, 31, 32, 33, 34, 35, 37, 38, 41, 43, 44, 45, 46, 49, 52, 53, 54, 56, 57, 58, 59, 60, 64, 74, 77, 81, 88, 89, 90, 91, 92, 93, 96, 97, 98, 99, 100, 101, 102, 103, 104, 107, 108, 111, 112, 113, 114, 120, 121, 124, 125, 126, 127, 128, 129, 130, 132, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 14, 15, 16, 17, 18, 19, 20, 21, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 71, 72, 73, 74, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 94, 95, 96, 97, 99, 102, 103, 106, 107, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 124, 125, 126, 127, 128, 129, 130, 131, 132, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 14, 15, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 64, 66, 67, 71, 73, 74, 77, 78, 79, 80, 81, 82, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 107, 108, 110, 111, 112, 113, 114, 115, 116, 117, 118, 120, 121, 122, 123, 124, 126, 127, 128, 129, 130, 131, 132, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 64, 67, 68, 70, 71, 72, 73, 74, 75, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 107, 108, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 6, 7, 12, 13, 14, 15, 17, 18, 20, 21, 22, 23, 27, 30, 31, 32, 33, 34, 37, 38, 44, 58, 59, 63, 64, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 81, 82, 83, 84, 85, 86, 87, 88, 89, 92, 96, 97, 99, 100, 101, 102, 103, 104, 105, 107, 108, 111, 112, 115, 118, 120, 121, 122, 123, 124, 125, 128, 129, 132, 7, 12, 17, 20, 21, 22, 23, 29, 30, 31, 32, 33, 37, 58, 59, 61, 64, 67, 68, 69, 70, 72, 73, 76, 81, 84, 85, 86, 87, 88, 89, 92, 94, 96, 97, 98, 100, 101, 102, 103, 104, 105, 110, 111, 113, 115, 116, 119, 120, 121, 122, 123, 124, 125, 128, 129, 131, 132, 7, 14, 15, 16, 17, 19, 20, 21, 24, 25, 26, 27, 28, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 64, 65, 66, 73, 74, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 105, 106, 107, 110, 111, 112, 113, 114, 116, 117, 118, 121, 122, 124, 125, 126, 130, 131, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 14, 15, 16, 17, 18, 19, 20, 21, 24, 25, 26, 27, 28, 29, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 60, 61, 65, 66, 68, 74, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 90, 91, 92, 94, 96, 97, 98, 99, 101, 102, 103, 105, 106, 108, 109, 110, 111, 112, 113, 114, 116, 117, 118, 120, 122, 124, 125, 126, 128, 129, 131, 132, 6, 7, 8, 11, 14, 15, 16, 17, 18, 19, 20, 21, 24, 25, 26, 27, 28, 29, 32, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 60, 61, 62, 65, 66, 74, 77, 78, 79, 80, 81, 82, 83, 84, 85, 89, 90, 91, 92, 93, 94, 96, 97, 98, 99, 100, 101, 102, 103, 105, 106, 110, 111, 112, 113, 114, 115, 116, 117, 118, 120, 121, 122, 124, 125, 126, 128, 130, 131, 132, 0, 1, 2, 6, 7, 8, 9, 10, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 24, 25, 26, 27, 28, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 60, 61, 63, 65, 66, 68, 73, 74, 77, 78, 79, 80, 81, 82, 83, 85, 86, 90, 91, 92, 94, 96, 97, 98, 99, 101, 102, 103, 105, 106, 108, 109, 110, 111, 112, 113, 114, 116, 118, 120, 122, 124, 125, 126, 128, 131, 132, 14, 16, 17, 19, 24, 25, 26, 27, 28, 34, 35, 36, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 60, 61, 62, 65, 66, 73, 74, 80, 81, 84, 85, 86, 90, 91, 106, 112, 113, 114, 118, 125, 0, 1, 2, 4, 5, 6, 7, 8, 9, 10, 11, 14, 15, 17, 18, 19, 20, 21, 23, 25, 26, 29, 30, 31, 32, 33, 36, 37, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 61, 62, 63, 64, 65, 66, 67, 70, 71, 72, 73, 74, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 93, 94, 95, 97, 99, 100, 101, 102, 103, 104, 105, 107, 108, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 0, 1, 2, 4, 5, 6, 7, 8, 9, 10, 11, 12, 14, 15, 18, 19, 20, 21, 22, 23, 24, 29, 30, 31, 32, 33, 36, 37, 38, 57, 58, 59, 61, 62, 63, 64, 65, 67, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 92, 93, 94, 96, 97, 99, 100, 101, 103, 104, 105, 106, 107, 110, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 0, 4, 5, 6, 7, 8, 9, 10, 11, 12, 14, 15, 18, 19, 20, 21, 22, 23, 24, 29, 30, 31, 32, 33, 36, 37, 38, 44, 57, 58, 59, 61, 62, 63, 64, 65, 67, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 92, 93, 94, 95, 96, 97, 99, 100, 101, 103, 104, 105, 106, 107, 110, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 0, 4, 5, 6, 7, 8, 9, 10, 11, 12, 14, 15, 18, 19, 20, 21, 22, 23, 24, 26, 29, 30, 31, 32, 33, 35, 36, 37, 38, 40, 53, 57, 58, 59, 61, 62, 64, 65, 67, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 92, 93, 94, 95, 96, 97, 99, 100, 101, 103, 104, 105, 107, 110, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 0, 1, 2, 4, 5, 6, 7, 8, 9, 10, 11, 12, 14, 15, 18, 19, 20, 21, 22, 23, 24, 29, 30, 31, 32, 33, 36, 37, 38, 43, 44, 54, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 92, 93, 94, 95, 96, 97, 99, 100, 101, 103, 104, 105, 106, 107, 110, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 14, 15, 16, 17, 18, 19, 20, 21, 22, 24, 25, 26, 27, 28, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 60, 65, 66, 74, 77, 80, 81, 83, 85, 89, 90, 91, 92, 94, 96, 97, 99, 101, 102, 103, 105, 106, 108, 110, 111, 112, 113, 114, 115, 116, 118, 120, 121, 122, 124, 125, 126, 128, 130, 131, 132, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 14, 15, 16, 17, 18, 19, 20, 21, 24, 25, 26, 27, 28, 32, 34, 35, 36, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 60, 61, 62, 63, 65, 66, 74, 77, 80, 81, 83, 85, 86, 90, 91, 92, 94, 97, 99, 101, 102, 103, 105, 106, 108, 109, 110, 111, 112, 113, 114, 116, 118, 120, 122, 124, 125, 126, 132, 7, 14, 15, 16, 17, 19, 20, 21, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 60, 61, 62, 63, 65, 66, 73, 74, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 94, 96, 97, 99, 102, 103, 105, 106, 110, 111, 112, 113, 114, 115, 116, 117, 118, 120, 121, 122, 124, 126, 128, 129, 130, 131, 132, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 29, 30, 31, 32, 33, 34, 36, 37, 38, 39, 40, 41, 44, 45, 46, 47, 48, 52, 54, 56, 57, 58, 59, 61, 62, 63, 64, 65, 66, 67, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 107, 108, 110, 111, 112, 113, 114, 115, 116, 117, 118, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 131, 132, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 14, 16, 17, 18, 19, 20, 21, 22, 24, 25, 26, 27, 28, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 60, 61, 62, 63, 65, 66, 73, 74, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 95, 98, 99, 102, 106, 107, 110, 111, 112, 113, 114, 117, 118, 120, 121, 125, 126, 128, 131, 132, 1, 2, 7, 14, 15, 16, 17, 19, 20, 21, 24, 25, 26, 27, 28, 29, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 64, 65, 66, 73, 74, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 94, 96, 97, 98, 99, 100, 102, 103, 104, 105, 106, 107, 108, 110, 111, 112, 113, 114, 116, 117, 118, 120, 122, 124, 125, 126, 128, 129, 130, 131, 7, 11, 16, 17, 19, 20, 21, 24, 25, 26, 27, 28, 29, 32, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 60, 61, 62, 65, 66, 74, 77, 78, 79, 80, 81, 82, 84, 85, 89, 90, 91, 92, 93, 94, 96, 97, 98, 99, 102, 103, 106, 110, 111, 112, 113, 114, 115, 116, 117, 118, 120, 121, 122, 125, 126, 128, 130, 131, 132, 0, 2, 6, 7, 8, 9, 10, 12, 14, 15, 16, 17, 18, 19, 20, 21, 24, 25, 26, 27, 28, 29, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 60, 61, 62, 63, 65, 66, 74, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 94, 96, 97, 99, 101, 102, 103, 105, 106, 108, 110, 111, 112, 113, 114, 116, 117, 118, 120, 121, 122, 124, 125, 126, 128, 131, 132, 7, 15, 16, 17, 19, 20, 21, 24, 25, 26, 27, 28, 29, 34, 35, 36, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 60, 61, 62, 63, 65, 66, 74, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 90, 91, 92, 93, 96, 97, 99, 101, 102, 103, 106, 110, 111, 112, 113, 114, 116, 117, 118, 120, 121, 122, 124, 125, 126, 128, 129, 130, 131, 132, 0, 2, 6, 7, 8, 9, 10, 12, 14, 15, 16, 17, 18, 19, 20, 21, 24, 25, 26, 27, 28, 29, 33, 34, 35, 36, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 60, 61, 62, 63, 65, 66, 68, 74, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 90, 91, 92, 93, 94, 96, 97, 99, 101, 102, 103, 105, 106, 108, 109, 110, 111, 112, 113, 114, 116, 117, 118, 120, 121, 122, 124, 125, 126, 128, 129, 130, 131, 132, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 14, 15, 16, 17, 18, 19, 20, 21, 22, 24, 25, 26, 27, 28, 29, 31, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 60, 61, 62, 63, 64, 65, 66, 68, 73, 74, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 96, 97, 99, 100, 101, 102, 103, 104, 106, 107, 109, 111, 112, 113, 114, 117, 118, 120, 121, 124, 125, 126, 127, 128, 129, 131, 132, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 14, 15, 16, 17, 18, 19, 20, 21, 24, 25, 26, 27, 28, 29, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 60, 61, 65, 66, 68, 73, 74, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 90, 91, 92, 94, 96, 97, 98, 99, 101, 102, 103, 105, 106, 108, 109, 110, 111, 112, 113, 114, 116, 117, 118, 120, 122, 124, 125, 126, 128, 129, 131, 132, 0, 2, 6, 7, 8, 9, 10, 11, 12, 14, 15, 16, 17, 18, 19, 20, 21, 24, 25, 26, 27, 28, 29, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 60, 61, 62, 63, 65, 66, 74, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 96, 97, 99, 101, 102, 103, 105, 106, 108, 110, 111, 112, 113, 114, 116, 117, 118, 120, 121, 122, 124, 125, 126, 128, 129, 130, 131, 132, 7, 11, 14, 15, 16, 17, 19, 20, 21, 24, 25, 26, 27, 28, 29, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 60, 61, 62, 63, 65, 66, 74, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 94, 96, 97, 99, 101, 102, 103, 105, 106, 110, 111, 112, 113, 114, 115, 116, 117, 118, 120, 121, 122, 124, 125, 126, 128, 131, 132, 7, 11, 14, 15, 16, 17, 19, 20, 21, 24, 25, 26, 27, 28, 29, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 60, 61, 62, 63, 65, 66, 74, 77, 78, 79, 80, 81, 82, 83, 84, 85, 88, 89, 90, 91, 92, 93, 94, 96, 97, 99, 101, 102, 103, 105, 106, 110, 111, 112, 113, 114, 116, 117, 118, 120, 122, 124, 125, 126, 128, 129, 130, 131, 132, 0, 2, 6, 7, 8, 9, 10, 12, 14, 15, 16, 17, 18, 19, 20, 21, 24, 25, 26, 27, 28, 29, 34, 35, 36, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 60, 61, 62, 63, 65, 66, 74, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 90, 91, 92, 94, 96, 97, 99, 101, 102, 103, 105, 106, 108, 110, 111, 112, 113, 114, 116, 117, 118, 120, 121, 122, 124, 125, 126, 128, 131, 132, 7, 16, 17, 19, 20, 21, 24, 25, 26, 27, 28, 29, 34, 35, 36, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 60, 61, 62, 63, 65, 66, 74, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 90, 91, 92, 94, 96, 97, 99, 102, 103, 106, 110, 111, 112, 113, 114, 117, 118, 120, 125, 126, 128, 131, 7, 15, 16, 17, 19, 20, 21, 24, 25, 26, 27, 28, 29, 34, 35, 36, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 60, 61, 62, 63, 65, 66, 74, 78, 79, 80, 81, 82, 83, 85, 86, 87, 88, 90, 91, 92, 96, 101, 102, 103, 106, 110, 111, 112, 113, 114, 116, 117, 118, 120, 122, 124, 125, 126, 128, 131, 132, 2, 6, 7, 8, 9, 14, 15, 16, 17, 18, 19, 20, 21, 24, 25, 26, 27, 28, 29, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 60, 61, 62, 63, 65, 66, 68, 74, 77, 80, 81, 82, 83, 85, 86, 87, 90, 91, 92, 94, 96, 97, 99, 101, 102, 103, 105, 106, 108, 109, 110, 111, 112, 113, 114, 116, 117, 118, 120, 122, 124, 125, 126, 128, 131, 132, 0, 2, 6, 7, 8, 9, 10, 12, 14, 15, 16, 17, 18, 19, 20, 21, 24, 25, 26, 27, 28, 29, 32, 34, 35, 36, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 60, 61, 62, 63, 64, 65, 66, 74, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 99, 100, 101, 102, 103, 105, 106, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 120, 121, 122, 124, 125, 126, 127, 128, 131, 132, 2, 6, 7, 8, 9, 14, 15, 16, 17, 18, 19, 20, 21, 24, 25, 26, 27, 28, 29, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 60, 61, 62, 63, 65, 66, 68, 74, 77, 80, 81, 82, 83, 85, 86, 87, 90, 91, 92, 94, 96, 97, 99, 101, 102, 103, 105, 106, 108, 109, 110, 111, 112, 113, 114, 116, 117, 118, 120, 122, 124, 125, 126, 128, 131, 132, 7, 14, 15, 16, 17, 19, 20, 21, 24, 25, 26, 27, 28, 29, 34, 35, 36, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 60, 61, 62, 63, 65, 66, 68, 74, 77, 80, 81, 82, 83, 85, 86, 87, 90, 91, 92, 97, 99, 102, 103, 105, 106, 109, 110, 111, 112, 113, 114, 117, 118, 120, 122, 124, 125, 128, 131, 132, 0, 2, 6, 7, 8, 9, 10, 12, 14, 15, 16, 17, 18, 19, 20, 21, 24, 25, 26, 27, 28, 29, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 60, 61, 65, 66, 68, 73, 74, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 90, 91, 92, 94, 96, 97, 99, 101, 102, 103, 105, 106, 108, 109, 110, 111, 112, 113, 114, 117, 118, 120, 122, 124, 125, 126, 128, 131, 132, 3, 6, 8, 11, 14, 15, 16, 17, 18, 19, 20, 21, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 93, 94, 95, 97, 99, 103, 106, 110, 112, 113, 114, 116, 117, 118, 120, 121, 122, 123, 125, 126, 128, 129, 130, 131, 132, 0, 1, 2, 3, 4, 5, 6, 7, 8, 10, 11, 12, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 71, 72, 73, 74, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 100, 101, 102, 103, 104, 105, 106, 107, 110, 111, 112, 113, 114, 115, 116, 117, 118, 120, 121, 122, 123, 124, 125, 126, 128, 129, 130, 131, 132, 4, 5, 6, 8, 12, 18, 19, 20, 21, 22, 23, 24, 29, 30, 31, 32, 33, 37, 39, 57, 58, 59, 61, 63, 64, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 94, 96, 97, 99, 100, 101, 102, 103, 104, 105, 107, 108, 110, 111, 112, 113, 114, 115, 116, 118, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 131, 132, 16, 17, 18, 19, 20, 21, 24, 25, 26, 27, 28, 33, 34, 35, 36, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 60, 61, 62, 63, 65, 66, 74, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 96, 97, 99, 101, 103, 106, 107, 110, 112, 113, 117, 118, 120, 124, 125, 126, 127, 128, 129, 130, 131, 132, 1, 2, 4, 5, 6, 7, 15, 17, 19, 20, 21, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 110, 112, 113, 114, 115, 116, 117, 118, 120, 121, 122, 123, 124, 125, 126, 128, 129, 130, 131, 132, 19, 24, 26, 28, 29, 30, 31, 32, 33, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 57, 58, 60, 61, 62, 63, 65, 66, 67, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 106, 112, 116, 117, 118, 120, 122, 125, 126, 128, 129, 131, 132, 13, 19, 22, 27, 29, 30, 31, 33, 35, 36, 37, 38, 41, 42, 43, 44, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 106, 112, 113, 116, 117, 118, 120, 121, 122, 125, 126, 128, 129, 131, 132, 0, 1, 2, 4, 5, 6, 7, 9, 10, 11, 12, 15, 18, 19, 20, 21, 22, 23, 24, 29, 30, 31, 32, 33, 37, 39, 44, 53, 57, 58, 59, 61, 63, 64, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 99, 100, 101, 102, 103, 104, 105, 107, 108, 110, 111, 112, 113, 114, 115, 116, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 3, 6, 7, 11, 16, 17, 19, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 60, 61, 62, 63, 65, 66, 74, 75, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 93, 94, 102, 106, 110, 112, 113, 114, 117, 118, 121, 122, 124, 125, 126, 131, 132, 7, 11, 15, 16, 17, 19, 20, 24, 25, 26, 27, 28, 29, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 60, 61, 62, 63, 65, 66, 74, 75, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 90, 91, 93, 94, 95, 106, 110, 112, 113, 114, 116, 117, 118, 120, 121, 125, 126, 128, 130, 131, 12, 13, 14, 15, 19, 20, 21, 22, 23, 29, 30, 31, 32, 33, 37, 57, 58, 59, 61, 62, 63, 64, 67, 68, 69, 70, 71, 72, 73, 75, 76, 77, 78, 79, 81, 82, 83, 84, 85, 86, 87, 88, 89, 93, 94, 103, 104, 105, 107, 110, 112, 115, 116, 118, 119, 120, 121, 122, 123, 125, 126, 128, 129, 131, 132, 21, 22, 23, 25, 27, 43, 44, 45, 52, 54, 55, 56, 59, 64, 67, 68, 69, 70, 72, 73, 104, 123, 124, 129, 13, 22, 23, 37, 59, 63, 64, 67, 68, 69, 70, 71, 72, 73, 75, 76, 77, 78, 79, 82, 83, 84, 85, 86, 87, 88, 89, 119, 122, 123, 125, 128, 129, 132, 11, 12, 13, 21, 22, 23, 29, 30, 31, 32, 33, 37, 59, 63, 64, 67, 68, 69, 70, 71, 72, 73, 75, 76, 77, 78, 79, 82, 83, 84, 85, 86, 87, 88, 89, 104, 112, 115, 119, 120, 122, 123, 125, 128, 129, 131, 132, 13, 19, 20, 21, 22, 29, 30, 31, 32, 33, 37, 57, 58, 59, 61, 62, 63, 64, 67, 69, 70, 71, 72, 73, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 93, 94, 116, 118, 119, 120, 121, 122, 123, 125, 126, 128, 129, 131, 132, 3, 6, 11, 12, 13, 19, 21, 22, 23, 29, 30, 31, 32, 33, 37, 57, 58, 59, 61, 62, 63, 64, 67, 68, 69, 70, 71, 72, 73, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 94, 95, 103, 104, 110, 112, 114, 116, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 131, 132, 1, 2, 4, 5, 6, 12, 14, 15, 17, 19, 20, 21, 22, 23, 24, 27, 28, 29, 30, 31, 32, 33, 36, 37, 38, 39, 44, 45, 56, 57, 58, 59, 61, 62, 63, 64, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 107, 108, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 128, 129, 130, 131, 132, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 14, 15, 16, 17, 18, 19, 20, 21, 22, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 73, 74, 75, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 110, 111, 112, 113, 114, 115, 117, 118, 119, 120, 121, 122, 124, 125, 126, 127, 128, 129, 130, 131, 132, 21, 22, 30, 31, 32, 33, 37, 57, 59, 61, 62, 63, 64, 65, 66, 67, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 93, 94, 117, 118, 119, 120, 122, 125, 126, 128, 132, 19, 22, 23, 29, 30, 31, 32, 33, 37, 57, 58, 59, 61, 62, 63, 64, 67, 69, 70, 71, 72, 73, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 110, 113, 116, 117, 118, 119, 120, 121, 122, 123, 125, 126, 128, 129, 131, 132, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 14, 15, 18, 19, 20, 21, 22, 24, 25, 26, 27, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 43, 44, 45, 46, 47, 48, 49, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 99, 102, 103, 105, 106, 110, 112, 113, 114, 115, 116, 117, 118, 120, 121, 122, 123, 124, 125, 126, 128, 129, 130, 131, 132, 19, 20, 21, 22, 24, 25, 26, 27, 29, 30, 31, 32, 33, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 53, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 93, 106, 110, 112, 113, 116, 117, 118, 120, 121, 122, 125, 126, 127, 128, 129, 130, 131, 132, 19, 20, 21, 22, 24, 25, 26, 27, 29, 30, 31, 32, 33, 36, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 53, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 93, 106, 110, 112, 113, 116, 117, 118, 120, 121, 122, 125, 126, 127, 128, 129, 130, 131, 132, 7, 11, 14, 15, 16, 17, 19, 20, 21, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 60, 61, 62, 63, 64, 65, 66, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 96, 97, 100, 101, 102, 103, 104, 105, 106, 110, 112, 113, 114, 116, 117, 118, 121, 122, 124, 125, 126, 128, 129, 130, 131, 132, 1, 3, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 101, 103, 104, 105, 106, 110, 112, 113, 114, 116, 117, 118, 120, 121, 122, 123, 125, 126, 127, 128, 129, 130, 131, 132, 4, 5, 7, 19, 20, 21, 22, 24, 25, 26, 27, 29, 30, 31, 32, 33, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 93, 94, 95, 96, 97, 98, 101, 102, 103, 106, 107, 110, 112, 113, 114, 115, 116, 117, 118, 120, 121, 122, 123, 125, 126, 127, 128, 129, 130, 131, 132, 1, 2, 4, 5, 7, 16, 19, 21, 22, 24, 25, 26, 27, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 93, 94, 95, 96, 97, 102, 103, 106, 110, 111, 112, 113, 114, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 128, 129, 130, 131, 132, 4, 5, 6, 12, 16, 17, 19, 20, 21, 22, 23, 24, 25, 26, 28, 29, 30, 31, 32, 33, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 53, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 101, 102, 103, 105, 106, 107, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 125, 126, 127, 128, 129, 130, 131, 132, 1, 2, 3, 6, 7, 12, 13, 14, 15, 16, 17, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 110, 112, 113, 114, 115, 116, 117, 118, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 3, 4, 5, 14, 15, 17, 19, 20, 21, 22, 23, 24, 25, 27, 28, 29, 30, 31, 32, 33, 35, 36, 37, 38, 39, 41, 42, 43, 44, 45, 46, 47, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 92, 94, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 110, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 128, 129, 131, 132, 7, 15, 17, 19, 20, 21, 22, 23, 24, 25, 29, 30, 31, 32, 33, 36, 37, 38, 39, 41, 42, 43, 44, 45, 46, 47, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 93, 94, 106, 110, 112, 113, 116, 117, 118, 119, 120, 121, 122, 123, 125, 126, 128, 129, 131, 132, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 29, 30, 31, 32, 33, 36, 37, 38, 39, 41, 44, 46, 47, 48, 49, 50, 51, 53, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 94, 95, 96, 97, 99, 100, 101, 102, 103, 104, 105, 106, 107, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 128, 129, 130, 131, 132, 0, 1, 2, 3, 4, 5, 6, 7, 9, 10, 13, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 26, 29, 30, 31, 32, 33, 34, 36, 37, 38, 39, 40, 41, 44, 46, 47, 48, 53, 57, 58, 59, 60, 61, 62, 63, 64, 65, 67, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 14, 15, 16, 17, 18, 19, 20, 21, 24, 25, 26, 27, 28, 29, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 64, 65, 66, 73, 74, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 116, 117, 118, 121, 122, 124, 125, 126, 128, 129, 130, 131, 132, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 14, 15, 16, 17, 18, 19, 20, 21, 24, 25, 26, 27, 28, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 64, 65, 66, 73, 74, 77, 80, 81, 82, 83, 84, 85, 88, 89, 90, 91, 92, 93, 94, 96, 97, 98, 99, 100, 101, 102, 103, 105, 106, 107, 109, 110, 111, 112, 113, 114, 116, 117, 118, 121, 122, 124, 125, 126, 128, 129, 130, 131, 132, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 58, 59, 60, 61, 64, 73, 74, 77, 80, 81, 84, 85, 86, 88, 89, 90, 91, 92, 93, 94, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 107, 108, 110, 111, 112, 113, 114, 115, 116, 118, 120, 121, 122, 124, 126, 127, 128, 129, 130, 131, 132, 6, 7, 8, 14, 15, 17, 18, 20, 21, 24, 26, 29, 30, 31, 32, 33, 37, 40, 42, 43, 44, 46, 48, 53, 57, 58, 60, 61, 64, 65, 66, 67, 71, 73, 74, 75, 77, 78, 79, 80, 81, 82, 83, 84, 85, 87, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 101, 102, 103, 104, 105, 107, 111, 112, 113, 114, 115, 116, 118, 120, 121, 122, 124, 126, 127, 128, 129, 130, 131, 132, 1, 2, 3, 6, 7, 14, 15, 17, 19, 20, 21, 23, 24, 25, 26, 27, 29, 30, 31, 32, 33, 34, 35, 36, 37, 39, 40, 41, 43, 44, 45, 46, 47, 48, 49, 50, 52, 53, 54, 56, 57, 58, 59, 61, 64, 65, 66, 67, 71, 72, 73, 74, 75, 77, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 107, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 126, 127, 128, 129, 130, 131, 132, 0, 9, 10, 11, 12, 14, 15, 17, 19, 20, 21, 24, 29, 31, 32, 33, 37, 38, 53, 57, 58, 64, 66, 72, 74, 77, 81, 82, 83, 84, 85, 88, 93, 94, 95, 97, 103, 104, 105, 110, 112, 113, 114, 116, 118, 120, 121, 124, 126, 127, 128, 131, 132, 3, 6, 7, 12, 14, 15, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 30, 31, 32, 33, 34, 36, 37, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 56, 58, 59, 60, 61, 64, 73, 74, 77, 80, 81, 82, 83, 84, 85, 86, 88, 89, 90, 91, 92, 93, 94, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 107, 108, 111, 112, 113, 114, 115, 116, 118, 120, 121, 122, 124, 126, 127, 128, 129, 130, 131, 132, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 14, 15, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 29, 30, 31, 32, 33, 34, 35, 36, 37, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 64, 73, 74, 77, 80, 81, 82, 83, 84, 85, 86, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 107, 108, 110, 111, 112, 113, 114, 115, 116, 118, 120, 121, 122, 124, 126, 127, 128, 129, 130, 131, 132, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 14, 16, 17, 18, 20, 21, 23, 24, 25, 26, 27, 37, 38, 39, 40, 45, 58, 61, 73, 74, 82, 84, 85, 86, 89, 90, 91, 92, 93, 94, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 107, 108, 111, 112, 113, 114, 115, 121, 124, 126, 127, 129, 130, 132, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 14, 15, 16, 17, 18, 19, 20, 21, 22, 24, 25, 26, 27, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 52, 53, 54, 55, 56, 57, 59, 60, 61, 64, 73, 74, 77, 85, 86, 88, 89, 90, 91, 92, 93, 94, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 107, 108, 110, 111, 112, 113, 114, 115, 116, 118, 120, 121, 122, 124, 125, 126, 127, 128, 129, 130, 131, 132, 0, 1, 2, 3, 4, 5, 6, 7, 9, 10, 14, 15, 17, 18, 20, 21, 22, 23, 24, 26, 29, 30, 31, 32, 33, 37, 39, 44, 53, 58, 59, 61, 64, 73, 74, 80, 85, 86, 88, 89, 90, 91, 92, 94, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 107, 108, 110, 111, 112, 113, 114, 115, 116, 118, 120, 121, 122, 124, 125, 126, 127, 128, 129, 130, 131, 132, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 14, 15, 17, 18, 20, 21, 22, 23, 24, 25, 26, 27, 29, 30, 31, 32, 33, 34, 35, 37, 41, 42, 43, 44, 45, 46, 47, 48, 49, 51, 52, 53, 54, 56, 58, 59, 60, 61, 64, 73, 74, 80, 81, 82, 84, 85, 86, 88, 89, 90, 91, 92, 93, 94, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 107, 108, 110, 111, 112, 113, 114, 115, 116, 118, 120, 121, 122, 124, 125, 126, 127, 128, 129, 130, 132, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 29, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 58, 59, 61, 64, 65, 73, 74, 77, 80, 82, 83, 84, 85, 86, 88, 89, 90, 91, 92, 93, 94, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 107, 108, 110, 111, 112, 113, 114, 115, 116, 118, 120, 121, 122, 124, 126, 127, 128, 129, 130, 131, 132, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 14, 15, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 29, 30, 31, 32, 33, 34, 35, 36, 37, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 64, 67, 72, 73, 74, 77, 80, 81, 82, 83, 84, 85, 86, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 107, 108, 110, 111, 112, 113, 114, 115, 116, 118, 120, 121, 122, 124, 125, 126, 127, 128, 129, 130, 131, 132, 0, 1, 2, 3, 4, 5, 6, 7, 9, 10, 11, 12, 14, 15, 17, 18, 20, 21, 22, 23, 29, 30, 31, 32, 33, 37, 39, 44, 58, 59, 61, 64, 67, 68, 70, 72, 73, 74, 80, 81, 85, 86, 88, 89, 90, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 107, 108, 110, 111, 112, 113, 114, 115, 116, 118, 120, 121, 122, 124, 125, 126, 127, 128, 129, 130, 131, 132, 0, 1, 2, 3, 4, 5, 6, 7, 9, 10, 11, 12, 14, 15, 17, 20, 21, 22, 23, 24, 25, 26, 27, 29, 30, 31, 32, 33, 34, 35, 36, 37, 39, 41, 43, 45, 46, 47, 48, 49, 52, 53, 54, 55, 56, 58, 59, 61, 64, 67, 73, 74, 77, 80, 81, 84, 85, 86, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 107, 108, 110, 111, 112, 113, 114, 115, 116, 117, 118, 120, 121, 122, 124, 125, 126, 127, 128, 129, 130, 131, 132, 16, 17, 19, 24, 25, 26, 27, 28, 30, 31, 33, 34, 35, 36, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 60, 61, 62, 63, 65, 66, 74, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 106, 112, 113, 117, 118, 125, 126, 131, 1, 2, 4, 5, 6, 14, 15, 17, 18, 19, 20, 21, 22, 24, 29, 30, 31, 32, 33, 37, 38, 39, 44, 58, 59, 60, 61, 64, 67, 73, 74, 82, 84, 85, 86, 88, 89, 90, 91, 92, 93, 94, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 107, 108, 110, 111, 112, 113, 114, 115, 116, 120, 121, 122, 124, 127, 128, 129, 130, 131, 132, 2, 3, 6, 8, 9, 14, 15, 17, 18, 20, 21, 22, 25, 27, 29, 34, 35, 37, 39, 41, 43, 45, 46, 49, 52, 53, 54, 56, 59, 64, 73, 74, 85, 86, 89, 90, 92, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 107, 108, 111, 112, 113, 114, 124, 126, 127, 129, 131, 25, 27, 35, 43, 44, 45, 52, 53, 54, 55, 56, 90, 91, 109, 0, 1, 2, 4, 5, 6, 7, 9, 10, 11, 12, 14, 15, 16, 19, 20, 21, 23, 24, 25, 26, 27, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 64, 65, 66, 67, 72, 73, 74, 76, 77, 78, 79, 80, 81, 82, 83, 85, 86, 87, 88, 89, 90, 91, 92, 94, 95, 97, 99, 100, 101, 102, 103, 104, 105, 107, 110, 112, 113, 114, 115, 116, 117, 118, 120, 121, 122, 124, 126, 128, 129, 130, 131, 132, 0, 1, 2, 3, 4, 6, 7, 8, 9, 10, 12, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 29, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 58, 59, 64, 73, 74, 83, 84, 88, 89, 90, 91, 92, 93, 94, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 107, 108, 111, 112, 113, 114, 115, 116, 118, 120, 121, 122, 124, 126, 127, 128, 129, 131, 132, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 14, 15, 16, 17, 18, 19, 20, 21, 22, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 70, 72, 73, 74, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 0, 1, 2, 4, 5, 6, 7, 9, 10, 11, 12, 14, 15, 16, 17, 18, 19, 20, 21, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 63, 64, 65, 66, 73, 74, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 124, 125, 126, 127, 128, 129, 130, 131, 132, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 14, 15, 16, 17, 18, 19, 20, 21, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 61, 64, 65, 66, 72, 73, 74, 77, 80, 81, 82, 83, 84, 85, 86, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 107, 108, 110, 111, 112, 113, 114, 115, 116, 118, 119, 120, 121, 122, 124, 125, 126, 127, 128, 129, 130, 131, 132, 0, 4, 5, 6, 7, 9, 10, 12, 14, 15, 17, 19, 20, 21, 22, 23, 26, 29, 30, 31, 32, 33, 34, 36, 37, 40, 47, 53, 58, 59, 61, 64, 67, 70, 73, 74, 77, 82, 84, 85, 86, 88, 89, 92, 93, 94, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 107, 110, 111, 112, 113, 114, 115, 116, 118, 119, 121, 122, 124, 125, 126, 127, 128, 129, 130, 131, 132, 1, 2, 6, 7, 8, 11, 14, 15, 17, 19, 20, 21, 23, 24, 25, 26, 27, 29, 30, 31, 32, 33, 34, 35, 36, 37, 39, 40, 41, 42, 43, 45, 46, 47, 48, 49, 51, 52, 53, 54, 57, 58, 59, 61, 62, 63, 64, 66, 67, 71, 72, 73, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 99, 100, 101, 102, 103, 104, 105, 107, 110, 111, 112, 113, 114, 115, 116, 117, 118, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 7, 12, 19, 20, 21, 24, 25, 26, 29, 30, 31, 32, 33, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 60, 61, 62, 63, 65, 66, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 94, 105, 106, 110, 112, 113, 116, 117, 118, 120, 121, 122, 125, 126, 128, 129, 130, 131, 132, 0, 6, 7, 9, 10, 11, 12, 14, 15, 16, 17, 19, 20, 21, 22, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 99, 100, 101, 102, 103, 104, 105, 106, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 124, 125, 126, 127, 128, 129, 130, 131, 132, 0, 6, 7, 9, 10, 11, 12, 19, 21, 23, 29, 30, 31, 32, 33, 64, 67, 69, 70, 71, 72, 73, 74, 75, 76, 83, 84, 86, 87, 88, 89, 94, 112, 113, 114, 115, 118, 119, 121, 122, 124, 125, 130, 131, 0, 1, 2, 3, 6, 7, 8, 9, 10, 11, 12, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 25, 26, 27, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 66, 67, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 81, 82, 83, 84, 85, 86, 87, 88, 89, 92, 93, 94, 95, 96, 97, 99, 100, 101, 102, 103, 104, 105, 107, 110, 111, 112, 113, 114, 116, 117, 118, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 3, 4, 5, 6, 7, 12, 14, 15, 17, 18, 19, 20, 21, 22, 23, 24, 26, 29, 30, 31, 32, 33, 34, 36, 37, 38, 40, 41, 42, 43, 44, 46, 47, 49, 53, 57, 58, 59, 61, 63, 64, 65, 66, 67, 71, 72, 73, 74, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 107, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 1, 2, 4, 5, 7, 11, 13, 14, 15, 17, 19, 20, 21, 22, 23, 24, 25, 26, 27, 29, 30, 31, 32, 33, 34, 35, 36, 37, 39, 40, 41, 42, 43, 45, 46, 47, 48, 49, 51, 52, 53, 54, 55, 56, 57, 58, 59, 61, 62, 63, 64, 65, 67, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 96, 97, 99, 100, 101, 102, 103, 104, 105, 107, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 20, 21, 22, 23, 29, 30, 31, 32, 33, 37, 57, 58, 59, 61, 64, 67, 68, 69, 70, 71, 72, 73, 76, 77, 81, 82, 83, 84, 85, 86, 87, 88, 89, 94, 112, 116, 120, 121, 122, 123, 125, 126, 128, 129, 130, 131, 132, 0, 1, 2, 3, 4, 5, 6, 7, 9, 10, 11, 12, 14, 15, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 29, 30, 31, 32, 33, 34, 35, 36, 37, 39, 41, 42, 43, 44, 45, 46, 47, 48, 49, 51, 52, 53, 54, 55, 56, 58, 59, 60, 61, 64, 65, 68, 72, 73, 74, 77, 80, 83, 85, 86, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 107, 108, 110, 111, 112, 113, 114, 115, 116, 118, 119, 120, 121, 122, 124, 125, 126, 127, 128, 129, 130, 131, 132, 0, 4, 8, 9, 10, 13, 14, 16, 17, 18, 19, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 99, 100, 101, 103, 104, 105, 106, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 131, 132, 0, 1, 2, 3, 6, 7, 8, 9, 10, 11, 14, 15, 17, 18, 19, 20, 21, 24, 25, 26, 27, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 108, 110, 111, 112, 113, 114, 115, 116, 117, 118, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 0, 1, 2, 3, 4, 5, 6, 8, 11, 14, 15, 16, 17, 18, 19, 20, 21, 29, 30, 31, 32, 33, 37, 44, 53, 59, 60, 64, 72, 74, 78, 79, 81, 82, 84, 85, 89, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 107, 108, 111, 112, 113, 114, 115, 116, 118, 120, 121, 122, 124, 125, 126, 127, 128, 129, 130, 131, 132, 1, 2, 4, 5, 6, 8, 11, 12, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 25, 26, 27, 29, 30, 31, 32, 33, 34, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 66, 67, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 99, 100, 101, 102, 103, 104, 105, 107, 110, 111, 112, 113, 114, 115, 116, 117, 118, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 14, 15, 17, 18, 19, 20, 21, 22, 23, 25, 29, 30, 31, 32, 33, 36, 37, 39, 42, 43, 44, 45, 46, 48, 57, 58, 59, 60, 61, 62, 63, 64, 67, 68, 69, 70, 71, 72, 73, 74, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 107, 108, 110, 111, 112, 113, 114, 115, 116, 117, 118, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 1, 2, 4, 5, 6, 7, 14, 15, 17, 18, 19, 20, 21, 24, 26, 29, 30, 31, 32, 33, 34, 36, 39, 40, 42, 43, 46, 48, 57, 58, 60, 61, 64, 66, 73, 74, 77, 78, 79, 80, 81, 82, 83, 84, 85, 88, 89, 90, 91, 92, 93, 94, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 107, 110, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 126, 127, 128, 129, 130, 131, 132, 0, 3, 6, 7, 9, 10, 11, 12, 14, 15, 16, 17, 19, 20, 21, 23, 24, 25, 26, 27, 29, 30, 31, 32, 33, 34, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 70, 71, 72, 73, 74, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 99, 100, 102, 103, 104, 105, 106, 107, 108, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 25, 26, 27, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 67, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 107, 110, 111, 112, 113, 114, 115, 116, 117, 118, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132], "data": [[1.0, 16], [0.7594055481290253, 6], [0.7816811045895042, 6], [0.5690164471890379, 5], [0.8546237198996057, 7], [0.8185192159559384, 5], [0.7343454316376467, 7], [0.6425661177089488, 2], [0.2525670085697937, 6], [0.8938819006775962, 10], [0.985274599682159, 13], [0.7922540002305708, 7], [0.8172966984973474, 9], [0.08849313203633093, 3], [0.0040900408841154, 2], [0.06076643210788908, 4], [0.42348807105444636, 7], [0.029360869411532375, 4], [0.0587027706971795, 2], [0.11863743194394825, 7], [0.001966468710916666, 2], [0.000764358229746351, 1], [0.008413733301153947, 2], [0.0005491770202375849, 1], [0.0008209590469777335, 1], [0.0005388743414914208, 1], [0.0006026403861762904, 1], [0.019757127107049986, 2], [0.0022473490727107207, 1], [0.013157945063149563, 2], [0.013347565755229026, 3], [0.0003958854222256223, 1], [0.0005077696302166955, 1], [0.07521910915424485, 4], [0.0014636617538366383, 2], [0.00042116604751712907, 1], [0.00072829765065908, 1], [0.0005346121023576851, 1], [0.0005961644717473801, 1], [0.0013033208643460548, 1], [0.022271646454031933, 2], [0.036296460167888005, 9], [0.018431113763733808, 3], [0.015875450516702534, 2], [0.0057284317883735565, 1], [0.35713628898895355, 2], [0.6004738760543434, 4], [0.1274354945159494, 3], [0.0025487592367612172, 1], [0.0014044497521836833, 1], [0.06516422811768255, 1], [0.00249747607765285, 2], [0.029962167865351642, 2], [0.010722361197213872, 4], [0.0653442903989148, 4], [0.029760402289703447, 5], [0.00632853603000457, 3], [0.005171685189631448, 3], [0.005102702742696307, 1], [0.012488960236250022, 1], [0.010317618084000975, 1], [0.007456310296289823, 2], [0.015775168176517546, 3], [0.005765295246724256, 1], [0.00321731217654157, 2], [0.002533257463670457, 1], [0.0015717545649436182, 1], [0.012379273705355584, 5], [0.0044024783401794935, 2], [0.002087916382540429, 1], [0.003087426600635205, 1], [0.0016122911027146008, 1], [0.002652615111824328, 1], [0.003528882271834487, 1], [0.7594055481290253, 6], [1.0, 16], [0.9897142505908239, 15], [0.6571229969939844, 6], [0.842765111352694, 8], [0.8105658028437482, 7], [0.705729359839171, 7], [0.597358886712667, 2], [0.4289963469600869, 7], [0.7379328461377302, 5], [0.7696885070245307, 7], [0.6580996660569725, 6], [0.675673376446657, 6], [0.1720257687022884, 3], [0.017013255636244982, 4], [0.005434303132218305, 2], [0.09388409497296325, 4], [0.5603780388487376, 7], [0.007388780812428837, 2], [0.11831191754167883, 2], [0.039529811766389394, 8], [0.0049267974326273915, 2], [0.0016375028841747708, 1], [0.06895826640552262, 4], [0.00019500908263493053, 1], [0.00020276587932742637, 1], [0.02157551324501777, 2], [0.0015291935133674253, 1], [0.042599118853282325, 3], [0.008773776036596565, 2], [0.013190131406209626, 2], [0.041420121381009554, 4], [0.0024710004403069264, 2], [0.0007854377313467713, 2], [0.006232702850984442, 1], [0.001293556027963115, 1], [0.003951730965826062, 2], [0.025018614032055155, 4], [0.018837077981215172, 3], [0.00022699883064574756, 1], [0.0008681319473641794, 1], [0.0026133208327934793, 1], [0.015656157447186656, 3], [0.0009152135399725158, 1], [0.3078456928786904, 4], [0.4893991318739243, 6], [0.28560499224390545, 3], [0.0022384718688130416, 1], [0.0034148154612311833, 1], [0.16687800337764866, 2], [0.005787114626351641, 2], [0.00453135373056752, 3], [0.005219350726824032, 2], [0.14311155415314497, 4], [0.012978254866646147, 6], [0.015617832218151328, 5], [0.0209203473911097, 5], [0.004599279556903754, 1], [0.002339509465907968, 1], [0.11963245191431938, 2], [0.01008669582871677, 5], [0.012059246124089654, 2], [0.018633702411655677, 3], [0.007115971263981665, 2], [0.0016022159986141514, 2], [0.001676851078442368, 1], [0.0024903390286440696, 1], [0.004982128723689303, 3], [0.0005761849276703691, 1], [0.0011408022608690373, 2], [0.005482078217434605, 2], [0.011701311096170848, 3], [0.015071423169004209, 4], [0.7816811045895042, 6], [0.9897142505908239, 15], [1.0, 18], [0.6492561218627029, 5], [0.8664569950584047, 9], [0.8391141790535431, 8], [0.7242468553000337, 8], [0.6126696636458994, 2], [0.40740132853847894, 8], [0.7596276160758271, 6], [0.7907205937184091, 7], [0.6781352031687041, 6], [0.6919973774075341, 6], [0.16704372909180293, 5], [0.02017915603596343, 6], [0.005267937592972814, 2], [0.08760997033708308, 4], [0.5484140145428711, 8], [0.007482229431345021, 3], [0.12415454330411622, 3], [0.05166737998125577, 10], [0.007368791585332407, 3], [0.0031568906905926515, 2], [0.08229250437871387, 6], [0.0002293168248786326, 1], [0.00023843826663261583, 1], [0.022284451410117118, 3], [0.0052347864331388945, 2], [0.06033636526714329, 4], [0.00907128708066628, 2], [0.019459932116184065, 2], [0.0009835337214635588, 1], [0.0012510874458096905, 1], [0.042613612317231646, 4], [0.004717500425204223, 3], [0.00037127522110353355, 1], [0.001150149905347515, 1], [0.0005523721714964452, 1], [0.00037744514143705924, 1], [0.00042561943453368406, 1], [0.0007875245702194445, 1], [0.0008118258545226243, 2], [0.008948660090325545, 1], [0.0018572348913128793, 1], [0.005132154526002422, 2], [0.024398037526565143, 4], [0.01871176031725236, 3], [0.0010549407307567284, 1], [0.002524973892800016, 1], [0.01627220118565047, 3], [0.0011121535655823926, 1], [0.32217778463769564, 4], [0.5090290644035408, 6], [0.2692668195491772, 4], [0.0023993773533203004, 1], [0.010793886712320786, 2], [0.17018058175558717, 2], [0.01093670096409236, 3], [0.0071759990369378475, 4], [0.00929187418841471, 3], [0.1374943546662394, 6], [0.02351750667529902, 8], [0.02149724179520257, 6], [0.029224094052561725, 6], [0.009725603617193735, 2], [0.00047608128260374807, 1], [0.003358972100715945, 1], [0.09949584135612875, 2], [0.02070053140643627, 6], [0.025629565676368357, 3], [0.03420478498976025, 4], [0.0074967938234605045, 2], [0.001050009674826782, 1], [0.0017973862252013747, 1], [0.004246569245783989, 2], [0.004797896560907601, 2], [0.0009425507741683684, 1], [0.0013675869390337787, 2], [0.00680636360303587, 3], [0.01239267758228088, 3], [0.01752672237557547, 4], [0.5690164471890379, 5], [0.6571229969939844, 6], [0.6492561218627029, 5], [1.0, 12], [0.7807637326542152, 5], [0.8079116941248338, 5], [0.6896023066367885, 7], [0.5765979751913203, 2], [0.9045858253010164, 5], [0.37989109052977155, 3], [0.5495293435580314, 5], [0.5622301082803729, 5], [0.47005731098834536, 5], [0.39796045561021, 3], [0.017018356257655326, 1], [0.013014740414810546, 3], [0.889098370995103, 5], [0.015936543674940733, 1], [0.2597995825237494, 3], [0.012926415884834709, 3], [0.0003151489536522779, 1], [0.04403807117690641, 2], [0.0024073098923437994, 1], [0.0048968846247332215, 1], [0.005876213432450797, 2], [0.029393679758551946, 3], [0.0001960607138910452, 1], [0.0006330503946860176, 1], [0.0016266957308763057, 2], [0.0005246235694997654, 1], [0.000732066537521828, 1], [0.0021352510277672064, 3], [0.028718425079773246, 3], [9.864116951525121e-05, 1], [0.0004933384100329666, 1], [8.804981842426569e-05, 1], [0.007498355082473736, 1], [0.00019766235664414814, 1], [0.21540071873115538, 2], [0.3561244857685353, 5], [0.5902898198291777, 2], [0.0006066495794362398, 1], [0.0006362453622643581, 1], [0.0004886753565018645, 1], [0.02584283794587948, 2], [0.0016202242666612187, 2], [0.0016271118359050807, 1], [0.0011973816223036873, 3], [0.2434476039636459, 4], [0.0018124121453615989, 3], [0.000572989047214884, 2], [0.0005388916785523289, 2], [0.010613583482369493, 1], [8.609325148524863e-05, 1], [8.369136893103023e-05, 1], [0.0002048239156450122, 1], [0.00037335851785033457, 2], [0.0009987059590504147, 2], [0.006697651227826404, 1], [0.00759634368043441, 4], [0.0008149041511684863, 3], [0.001958578817948621, 2], [0.019061064319223945, 2], [0.0012278672124513919, 1], [0.8546237198996057, 7], [0.842765111352694, 8], [0.8664569950584047, 9], [0.7807637326542152, 5], [1.0, 13], [0.9926113134671521, 11], [0.8049053696378371, 7], [0.6903335895977726, 2], [0.5175780800451981, 6], [0.7366184709985973, 4], [0.8400380316262422, 7], [0.750619034229082, 5], [0.7259756763970292, 6], [0.2075323052501141, 2], [0.014972578114224299, 2], [0.0410821589832268, 3], [0.6446462926865443, 6], [0.012831684434256647, 3], [0.13850331271913843, 2], [0.041892793280947555, 7], [0.0012234720350152808, 1], [0.014610568633953097, 4], [0.0011075493459634764, 1], [0.0010534614204288108, 1], [0.0011595125569913644, 1], [0.0016823921490138401, 1], [0.03412494264501908, 2], [0.0031399745638010556, 1], [0.06405821191514825, 4], [0.010248151654690047, 2], [0.04811246504064735, 3], [0.0007611473807255395, 1], [0.0006922049141886986, 1], [0.0010458740776453567, 1], [0.009988254344532654, 2], [0.0015629524447998528, 1], [0.0033811574839674864, 1], [0.015535205818015926, 5], [0.025581676719200613, 3], [0.001545091582173716, 1], [0.0007607692378087123, 1], [0.0010905448159261714, 1], [0.001347873125947508, 1], [0.014248267892251537, 1], [0.0008020282047574759, 1], [0.3462464409839881, 2], [0.5610970984892656, 4], [0.30542884395682834, 2], [0.0018971366585618756, 1], [0.08802411463758482, 1], [0.002693676833616449, 1], [0.047746989325868454, 5], [0.01462107707357017, 2], [0.12743652827447005, 3], [0.06624636048404206, 7], [0.02398860290462488, 6], [0.024521233062896247, 6], [0.0055571270763585985, 1], [0.002826736500258898, 1], [0.01439080959524547, 1], [0.025743491171773363, 4], [0.019749188040993945, 4], [0.04384691351695491, 4], [0.013861316399325375, 3], [0.025791628242785018, 2], [0.001955803504610645, 1], [0.013883082769055373, 2], [0.0005140285550301043, 1], [0.002962474334234431, 2], [0.0005822991384068592, 1], [0.009432792832204157, 3], [0.0022619165313401746, 1], [0.02457732872594147, 3], [0.8185192159559384, 5], [0.8105658028437482, 7], [0.8391141790535431, 8], [0.8079116941248338, 5], [0.9926113134671521, 11], [1.0, 12], [0.7980236804645937, 7], [0.6835323266122775, 2], [0.5600142987088274, 5], [0.695313868483493, 3], [0.8041244161696586, 5], [0.7367851000088981, 5], [0.700521353176283, 5], [0.22806254596611783, 2], [0.017023996291503182, 2], [0.03115003702575934, 1], [0.6724992141189909, 5], [0.012686953859102023, 3], [0.15105839906914667, 2], [0.04499275824755882, 6], [0.0010092890260976276, 1], [0.013381049447278056, 4], [0.0013134455825572747, 1], [0.001249302574282196, 1], [0.0013750688865019837, 1], [0.001995153122797419, 1], [0.03548490028419529, 2], [0.0031061445952257024, 1], [0.07662634472754237, 3], [0.009980021565375377, 2], [0.04732570620201412, 3], [0.000627899679455808, 1], [0.0007133330195006885, 1], [0.0008024848135523566, 1], [0.012674973593727483, 2], [0.002025744808948539, 1], [0.004382322855806243, 1], [0.01375303599433952, 3], [0.02612490271387808, 3], [0.001229024364338331, 1], [0.0007991661404638861, 1], [0.0008674606506434471, 1], [0.0015984461636635743, 1], [0.01365964728514505, 1], [0.0008425074951576481, 1], [0.33532105935713186, 2], [0.5452884458309974, 4], [0.3354831298071579, 1], [0.001565020822458037, 1], [0.07261446963482437, 1], [0.002222117375971353, 1], [0.04042396138879106, 4], [0.01167786214890189, 2], [0.13898151187108904, 2], [0.058230686811971966, 6], [0.024098777092301165, 5], [0.026674032513100604, 5], [0.007202600031149625, 1], [0.0036637370578463824, 1], [0.020506544251923407, 4], [0.018410088962934577, 4], [0.035862541325707306, 4], [0.014483289299887037, 3], [0.020042771621261418, 2], [0.002319392343865463, 1], [0.010330797656572563, 1], [0.00244877187310337, 2], [0.0006116884488868677, 1], [0.007400285815343239, 3], [0.0023760780727796753, 1], [0.028089820111006143, 3], [0.7343454316376467, 7], [0.705729359839171, 7], [0.7242468553000337, 8], [0.6896023066367885, 7], [0.8049053696378371, 7], [0.7980236804645937, 7], [1.0, 22], [0.5507485131066604, 3], [0.4846637694578965, 7], [0.6324029936227898, 6], [0.7449891536342831, 7], [0.6694225704655018, 5], [0.6803830915129208, 6], [0.255910857330552, 6], [0.21186687320388356, 6], [0.0024844343236960415, 1], [0.15446725244990617, 5], [0.6392666470634912, 10], [0.028873608412649115, 3], [0.1466619731487142, 3], [0.09583339210772554, 10], [0.25283539049035714, 3], [0.010527445796537466, 4], [0.0019718128792978896, 2], [0.004666590441566961, 3], [0.015219351164585207, 4], [0.0013019841391899952, 1], [0.0018593812994985002, 1], [0.001172380149376556, 1], [0.0013656762406593977, 1], [0.056297047061147326, 3], [0.012034734725633477, 2], [0.020016475451650268, 2], [0.015274722110861413, 4], [0.002121145413225075, 2], [0.002706064983189455, 2], [0.10274687242799874, 5], [0.007619242445467781, 4], [0.0013128561678728988, 2], [0.0029806049722147085, 2], [0.000772216959887446, 1], [0.0015353046315176345, 2], [0.0005950164812144785, 1], [0.0022246099543325806, 2], [0.003550429251705079, 2], [0.005228326664095495, 2], [0.002052216053596892, 1], [0.003063179247248714, 1], [0.01164444465293904, 3], [0.0014230902769402818, 1], [0.0019857986415174156, 1], [0.0027485442295685078, 2], [0.027410947758811054, 4], [0.031368416094261026, 3], [0.00040428373357894766, 1], [0.002010021145427756, 3], [0.011963003489671777, 2], [0.0022153615967675884, 2], [0.26808111989800976, 2], [0.5077238491861176, 4], [0.31514837168960846, 8], [0.003579270757676578, 2], [0.0020066180679928817, 2], [0.009103621415793496, 1], [0.15572437045159315, 6], [0.24695402941626252, 3], [0.06356370043482942, 7], [0.06363618342931258, 3], [0.05880028187876725, 5], [0.15637487877344586, 5], [0.23715794736745072, 11], [0.2582302120906676, 7], [0.2719478029234525, 6], [0.006003862804976353, 2], [0.006097473635023685, 2], [0.0017948446936762912, 2], [0.08375937637965038, 1], [0.042371331866731754, 1], [0.020984181305198225, 3], [0.06633514556784773, 2], [0.010210863787264246, 3], [0.001400184285482171, 1], [0.006479345910657672, 2], [0.006247740616908604, 1], [0.007386151805771959, 2], [0.03407338442294108, 2], [0.17944935510122464, 5], [0.021607267552859733, 4], [0.01831928693478192, 3], [0.00820426876559726, 2], [0.023644008937163653, 5], [0.009160998651685487, 2], [0.047702185996013995, 2], [0.020559718677529624, 5], [0.6425661177089488, 2], [0.597358886712667, 2], [0.6126696636458994, 2], [0.5765979751913203, 2], [0.6903335895977726, 2], [0.6835323266122775, 2], [0.5507485131066604, 3], [1.0, 20], [0.3527773380464751, 2], [0.5637858223350626, 1], [0.62562219685103, 2], [0.5686845675829802, 3], [0.5427268316078041, 4], [0.0012121434465872125, 1], [0.14730759421617515, 2], [0.01597966561619336, 5], [0.04476812451497182, 4], [0.43573848613457056, 2], [0.06228314259062614, 5], [0.15668373443725225, 5], [0.04756007275389702, 10], [0.017976635724460503, 2], [0.12319755648890991, 3], [0.023185841842413565, 4], [0.056309352738158285, 4], [0.06418940842176607, 7], [0.019810595706882723, 4], [0.001300706478357921, 2], [0.0008787976794638509, 1], [0.0008104199378815903, 1], [0.0008125671756012301, 1], [0.0009363608521291759, 1], [0.10056659862604163, 7], [0.07431296444338843, 4], [0.04544282890755263, 5], [0.007544930216943077, 1], [0.00720008516031902, 2], [0.015485553720029884, 2], [0.05319720467691086, 5], [0.06767676236265686, 6], [0.050112188420674886, 5], [0.05149937302676874, 6], [0.09341229835040049, 5], [0.05178589866577296, 5], [0.07952786275014005, 6], [0.05734501542590264, 7], [0.06003848982907359, 6], [0.07801713341303264, 6], [0.037027534181693036, 3], [0.04407347926278596, 3], [0.0408295078816938, 5], [0.047765213376852564, 7], [0.03686368048622888, 5], [0.028834981186789472, 3], [0.026567547810561126, 4], [0.0011255364728013084, 2], [0.0071584338543377755, 2], [0.008640782983856518, 2], [0.0013363381097835354, 1], [0.0006981728001686343, 1], [0.017632105209320896, 5], [0.020137692346020197, 4], [0.006613273832794501, 2], [0.009737470266352887, 1], [0.001931072187736854, 1], [0.0020291387988972723, 2], [0.0013618263342986545, 1], [0.01606791184055903, 3], [0.0016989640305752015, 1], [0.29226030712039286, 8], [0.43475733358338764, 7], [0.3817050271825772, 10], [0.08188946942656125, 5], [0.23906449841817182, 5], [0.07978669423808198, 6], [0.07798065307438311, 8], [0.0005359476108744434, 1], [0.18769287276573177, 5], [0.09954096122074316, 3], [0.011880756270630516, 4], [0.1481290129408056, 7], [0.054752849264991764, 8], [0.049211064855440835, 2], [0.013399748934871208, 4], [0.02035250890589712, 4], [0.023448282901474875, 3], [0.004252501389339706, 3], [0.005565357476633588, 5], [0.001908384788913328, 1], [0.06801626017441399, 3], [0.022152418613725227, 3], [0.0013327015549893992, 1], [0.0067118760322313785, 3], [0.03725219241346146, 1], [0.004711424540694093, 3], [0.061143252195432846, 6], [0.13800223538436046, 3], [0.050889568196442726, 6], [0.0018690306217309899, 1], [0.05357111767162448, 1], [0.004757859005231351, 2], [0.015865557769227955, 2], [0.005829674957204082, 3], [0.2525670085697937, 6], [0.4289963469600869, 7], [0.40740132853847894, 8], [0.9045858253010164, 5], [0.5175780800451981, 6], [0.5600142987088274, 5], [0.4846637694578965, 7], [0.3527773380464751, 2], [1.0, 18], [0.08003784428325446, 6], [0.24097626013916498, 7], [0.3028630564690094, 5], [0.19633631639148447, 6], [0.03433300335610451, 1], [0.433437337330284, 4], [0.019239956274875306, 2], [0.001941547158051917, 1], [0.013876198720362354, 5], [0.9275180790381419, 12], [0.017269464451389167, 1], [0.29540805564395334, 3], [0.01669667866681345, 7], [0.004566796731505343, 3], [0.0002396397536589107, 1], [0.0026740452302174444, 2], [0.0006701627765585548, 3], [0.0019032104612936092, 2], [0.0018600119265041349, 2], [0.0016265842738594446, 2], [0.0022205673964917788, 2], [0.07780306541284752, 4], [0.01126907594068732, 3], [0.0007845925912899859, 2], [0.0008757435968098062, 2], [0.0011756485703860301, 1], [0.0014954638920822898, 1], [0.010110623520473748, 4], [0.0033992209805327723, 3], [0.0004437968657145823, 1], [0.001374810097959141, 1], [0.0006602677056913536, 1], [0.00045117196415931206, 1], [0.0005087562010516949, 1], [0.0009413527110637727, 1], [0.00022381665493944618, 1], [0.00010990089559124346, 1], [0.00013599492988939984, 1], [0.006625011650265699, 4], [0.03440939260097592, 3], [0.0009384225559794164, 1], [0.07061353935065755, 2], [0.12126645614408274, 4], [0.6573348069154292, 4], [0.0044858758064082295, 1], [0.009162233159775249, 2], [0.024226151251113836, 2], [0.006912364451006439, 3], [0.005252644616519294, 2], [0.282291706819227, 5], [0.0028461921372079113, 3], [0.0005690748238380372, 1], [0.002448194491620848, 1], [0.0017579415949041455, 3], [0.001502729562408394, 3], [0.0012307452192194589, 1], [0.01333878895250785, 3], [0.0002092586238647318, 1], [0.005241842281840359, 1], [0.00560766581052044, 3], [0.01643616085664876, 1], [0.0004853348891188344, 1], [0.0015946384059203665, 2], [0.8938819006775962, 10], [0.7379328461377302, 5], [0.7596276160758271, 6], [0.37989109052977155, 3], [0.7366184709985973, 4], [0.695313868483493, 3], [0.6324029936227898, 6], [0.5637858223350626, 1], [0.08003784428325446, 6], [1.0, 13], [0.9316846973422643, 12], [0.7481649470967688, 5], [0.8164982097287123, 7], [0.01172671823029404, 3], [0.0017532183164718155, 2], [0.002705950478047993, 1], [0.12291993657993028, 4], [0.284995478638318, 7], [0.06231376188078434, 3], [0.03230572778875053, 2], [0.17369020689826073, 7], [0.009769853885113203, 4], [0.004666420496243649, 3], [0.011265720977875536, 2], [0.0014630053140709906, 1], [0.0021870315109752307, 1], [0.0014355590204364111, 1], [0.00160543150015323, 1], [0.01686419330641668, 2], [0.008149300315682029, 2], [0.0097269646850359, 1], [0.00845383734622028, 1], [0.0021005760863382268, 2], [0.002678096156607413, 2], [0.03321761366048539, 2], [0.007119975030319096, 4], [0.0011881114754184777, 2], [0.0028423160021878906, 2], [0.0008563836431906614, 1], [0.001362660173981764, 2], [0.0006598694517344113, 1], [0.002087951550220768, 2], [0.04852349575958399, 2], [0.06488601221117452, 7], [0.014718560473117825, 2], [0.01567138060698104, 2], [0.007634945528995187, 1], [0.3373907641561572, 1], [0.5183088717983919, 2], [0.03009698662331253, 4], [0.004667584043223059, 1], [0.01523303378392369, 2], [0.18727398525199623, 2], [0.014281554138284778, 3], [0.0018342570962363335, 1], [0.022539360638401017, 5], [0.0491042196633561, 5], [0.012203765482451048, 5], [0.005493136090491417, 2], [0.004020663331880282, 2], [0.0007381042063479557, 1], [0.009344662122494218, 1], [0.03581993193046165, 1], [0.019332594819788655, 2], [0.013567389571225438, 2], [0.029414258061731473, 3], [0.00768407773601373, 1], [0.007073494471099673, 2], [0.006748587422060225, 1], [0.0028783795744145215, 1], [0.01269485079401876, 3], [0.002295156562722461, 1], [0.0027828083564069, 1], [0.004474549407931861, 1], [0.004857776988185384, 1], [0.010535580085179396, 2], [0.985274599682159, 13], [0.7696885070245307, 7], [0.7907205937184091, 7], [0.5495293435580314, 5], [0.8400380316262422, 7], [0.8041244161696586, 5], [0.7449891536342831, 7], [0.62562219685103, 2], [0.24097626013916498, 7], [0.9316846973422643, 12], [1.0, 15], [0.8102494856685369, 7], [0.8478925756517399, 9], [0.08262402969078358, 3], [0.0037517486463532956, 2], [0.0016871384761049332, 1], [0.08558540190476768, 4], [0.4209085902536986, 8], [0.04132238287893364, 4], [0.057791572617487706, 2], [0.15683515070833326, 9], [0.004069699034147555, 3], [0.0015247602187009755, 2], [0.0091943954994619, 2], [0.0008331079948737106, 1], [0.0012454045240370083, 1], [0.0008174787101153434, 1], [0.0009142125494254015, 1], [0.01943588425154578, 2], [0.002288468727529997, 1], [0.012237653216959892, 2], [0.012918233832183894, 2], [0.0003869595738206295, 1], [0.0004963211795046346, 1], [0.0653118645334043, 3], [0.00248459246193105, 3], [0.00041167020836161344, 1], [0.0007118770550560662, 1], [0.0005225584466451501, 1], [0.0005827230227813027, 1], [0.0014031076647894344, 1], [0.03367845705749191, 2], [0.04989236400610467, 8], [0.018002716888237114, 3], [0.015564459811668157, 2], [0.0045282892377611645, 1], [0.34948894433779115, 2], [0.5928069546592318, 4], [0.13023807237796825, 4], [0.0038453117121254985, 1], [0.002696537442822844, 1], [0.12912122386995087, 2], [0.004320716656971214, 2], [0.023071349061237728, 2], [0.012132513018795733, 4], [0.07603179843403607, 5], [0.024879465358600656, 5], [0.006004462707254613, 3], [0.004863264592279183, 3], [0.007698444928410972, 1], [0.01668384629729298, 1], [0.01596752237072134, 2], [0.01112608068685151, 2], [0.02339518395643066, 3], [0.0045574295693358415, 1], [0.004865752369934937, 2], [0.003842981348972544, 1], [0.002371305280621388, 1], [0.011595927369505446, 4], [0.004225173112119303, 2], [0.0016504847458587732, 1], [0.003095591935874004, 1], [0.004001999015890093, 1], [0.007238048072503043, 2], [0.7922540002305708, 7], [0.6580996660569725, 6], [0.6781352031687041, 6], [0.5622301082803729, 5], [0.750619034229082, 5], [0.7367851000088981, 5], [0.6694225704655018, 5], [0.5686845675829802, 3], [0.3028630564690094, 5], [0.7481649470967688, 5], [0.8102494856685369, 7], [1.0, 19], [0.8199760140435933, 10], [0.0016691398645354205, 2], [0.11400267330107441, 2], [0.004786755583319211, 1], [0.03229597615496397, 1], [0.4342045019854072, 5], [0.06271486143353752, 4], [0.07736353705677543, 2], [0.10148666422353657, 6], [0.0010464184775562462, 1], [0.006038776377371451, 1], [0.014208455810448153, 3], [0.004997145027798724, 3], [0.006889227619801917, 3], [0.006367661591434993, 3], [0.006860756171207791, 3], [0.020326556702641753, 2], [0.0019980137938721706, 1], [0.01893436400084559, 3], [0.012074042591501364, 3], [0.007758924239174444, 1], [0.06139734009106189, 4], [0.0006509986828794137, 1], [0.0015802691971698287, 1], [0.0020795344733281537, 1], [0.000985679668989835, 1], [0.013477062688349905, 1], [0.002072345301145367, 2], [0.0616984766063293, 5], [0.0006148842013847184, 1], [0.000924178239063293, 1], [0.0007150042104006115, 1], [0.000490111160772897, 1], [0.06634704680635377, 5], [0.017589466398759964, 3], [0.0006875027244596127, 1], [0.012764090797328964, 1], [0.3043586482249086, 3], [0.5238619570008933, 5], [0.1659372712237456, 1], [0.007630798425324507, 2], [0.0033438913959490304, 2], [0.07528579108565205, 1], [0.002303864028429755, 1], [0.0013830372949880398, 1], [0.06928839118929304, 2], [0.0008663716176821001, 1], [0.011258167798730892, 3], [0.0031809865558351516, 1], [0.01864947530105639, 2], [0.04233728793705003, 7], [0.02074453715226917, 2], [0.03790188864361993, 2], [0.00281828068463243, 1], [0.02644016329777656, 4], [0.0056199970047521594, 1], [0.08129516973473505, 4], [0.0027356868832836678, 1], [0.009350507581034532, 2], [0.0020332400822848924, 1], [0.004549444761642005, 2], [0.019566520426608218, 3], [0.0018627184673931463, 1], [0.026853097806534283, 4], [0.004927768302894852, 2], [0.8172966984973474, 9], [0.675673376446657, 6], [0.6919973774075341, 6], [0.47005731098834536, 5], [0.7259756763970292, 6], [0.700521353176283, 5], [0.6803830915129208, 6], [0.5427268316078041, 4], [0.19633631639148447, 6], [0.8164982097287123, 7], [0.8478925756517399, 9], [0.8199760140435933, 10], [1.0, 19], [0.0013998851469024733, 1], [0.06769186294082595, 3], [0.0035909569092362086, 2], [0.11154214378189962, 3], [0.3572339007844688, 7], [0.10545287142802563, 3], [0.04571787024608717, 2], [0.09302288946209027, 8], [0.003535265504955126, 1], [0.0008870850189291518, 1], [0.0039672444822029, 2], [0.0016827514741955523, 1], [0.006454082861325456, 4], [0.008219262508622038, 4], [0.006506568123243933, 4], [0.007296158910894975, 4], [0.020097420484594546, 2], [0.002619660038754836, 1], [0.0115434732502578, 3], [0.013372422857099425, 2], [0.0008715504745513929, 1], [0.0011178660221692392, 1], [0.07301952711955365, 3], [0.0029970884948745907, 2], [0.0009272063278179762, 1], [0.0016033633152696166, 1], [0.0011769603156673188, 1], [0.0013124692122812932, 1], [0.009360749439890965, 4], [0.005501918788031184, 2], [0.09021310117780046, 5], [0.004819188086955882, 2], [0.0014723466691533118, 2], [0.001215448793259116, 1], [0.0010895837860494609, 1], [0.0713989546947695, 5], [0.01678010561985669, 3], [0.0006938344711849388, 1], [0.0019809102702171687, 1], [0.015039317004137553, 3], [0.3008604992737828, 2], [0.5396603811737175, 4], [0.09721314231717013, 4], [0.0064433590644587405, 1], [0.002495762365793623, 1], [0.002530635163215663, 1], [0.11741743469427213, 1], [0.0047012901948587866, 2], [0.007604309129300225, 3], [0.06576906138909897, 4], [0.0034990544926896128, 2], [0.009331819642982717, 2], [0.0029237236298542434, 1], [0.012899824156074642, 1], [0.028587676600910845, 2], [0.03246871478787902, 4], [0.029385061735434596, 3], [0.05371039403279586, 3], [0.006445798274068568, 1], [0.003007844067592539, 1], [0.017556713889013604, 3], [0.06489132663333422, 2], [0.009366116704298485, 4], [0.0006112163321522216, 1], [0.02289609479470422, 4], [0.01895236821118636, 3], [0.010331218772150185, 3], [0.046937164657672496, 4], [0.0071872334678916685, 2], [0.0012121434465872125, 1], [0.03433300335610451, 1], [0.0016691398645354205, 2], [0.0013998851469024733, 1], [1.0, 66], [0.006053060462405348, 4], [0.018168556173317838, 1], [0.0003037902867160324, 2], [0.012097227562693241, 16], [0.002012737429080792, 1], [6.145939160975022e-05, 1], [0.0005487419970914719, 2], [0.00033474009014240806, 1], [0.00020770270238924782, 1], [0.0008562520059980059, 2], [0.0007478203392494404, 1], [7.205934412291985e-05, 1], [0.00048806197903826775, 1], [0.0006042208870608913, 1], [0.00023850245122666072, 1], [0.000406980087738081, 1], [0.08849313203633093, 3], [0.1720257687022884, 3], [0.16704372909180293, 5], [0.39796045561021, 3], [0.2075323052501141, 2], [0.22806254596611783, 2], [0.255910857330552, 6], [0.14730759421617515, 2], [0.433437337330284, 4], [0.01172671823029404, 3], [0.08262402969078358, 3], [0.11400267330107441, 2], [0.06769186294082595, 3], [1.0, 21], [0.7483985411202837, 11], [0.0005367301626820615, 1], [0.05509629872442465, 5], [0.38954668244622775, 6], [0.009507644986718113, 2], [0.17890101924399138, 6], [0.070482855533577, 16], [0.004190971631322698, 1], [0.00040714983913707486, 1], [0.007831184298586941, 4], [0.010141050210584708, 3], [0.0035745756793947674, 3], [0.000735293984202452, 1], [0.006130641011878299, 3], [0.002985310400510321, 3], [0.0027246061857151625, 2], [0.002511360569944139, 2], [0.0034189279584077264, 3], [0.018780430867357808, 3], [0.008250955576025827, 2], [0.00014746487459311007, 1], [0.004103717379576695, 2], [0.0007131591844600223, 3], [0.0007855890218434461, 1], [0.0032631525706295207, 3], [0.0037281646928297107, 3], [0.0009878996634264578, 3], [0.006104828377873458, 4], [0.0023158380883554525, 3], [0.00028019714776983, 1], [0.00047700690869775477, 1], [0.004553894722023777, 4], [0.001257536370659549, 2], [0.001828328596924355, 4], [0.0009972279014523525, 2], [0.00014464579329809417, 1], [0.0024976817874230294, 3], [0.015557702507530186, 1], [0.00025554006092283173, 1], [0.00033368020737881886, 1], [0.0003600841126294406, 1], [0.01975346948952687, 9], [0.009338571415306751, 2], [0.00015730914419347366, 1], [0.0008617151112408824, 2], [7.751934913468617e-05, 1], [0.0015536515685051799, 3], [0.023057630203106614, 2], [0.03576124722204049, 2], [0.3058771997362749, 6], [0.020371889233062462, 4], [0.0066721002114815495, 3], [0.0002817939013208297, 1], [0.0011389209442002933, 2], [0.06244559792134968, 4], [0.02509161558062278, 2], [0.009930108262664564, 7], [0.004648027564729531, 3], [0.016973226060843633, 7], [0.15285086128742875, 8], [0.03577016437997416, 10], [0.007621170312573415, 5], [0.004980641877311987, 5], [0.01681233459405117, 3], [0.009894376496558685, 2], [0.00025956040548330713, 1], [0.021886692422782194, 7], [0.028341866817288522, 5], [0.021832026442691537, 5], [0.00020320825945838042, 1], [7.88350181013205e-05, 1], [0.000761287118673183, 2], [0.006500612589461042, 5], [0.000572823937051084, 2], [0.0015957816567687348, 3], [0.007354928102602901, 5], [9.93118015167888e-05, 1], [0.032089510161029976, 3], [0.001537237467333919, 2], [0.015822689504649805, 5], [0.003020648798786029, 4], [0.0019384975260878115, 1], [0.003577411274444052, 2], [0.07913720198135349, 3], [0.0040900408841154, 2], [0.017013255636244982, 4], [0.02017915603596343, 6], [0.017018356257655326, 1], [0.014972578114224299, 2], [0.017023996291503182, 2], [0.21186687320388356, 6], [0.01597966561619336, 5], [0.019239956274875306, 2], [0.0017532183164718155, 2], [0.0037517486463532956, 2], [0.004786755583319211, 1], [0.0035909569092362086, 2], [0.7483985411202837, 11], [1.0, 23], [0.014660575500140854, 6], [0.030364249497011647, 5], [0.0025236827882971526, 3], [0.03176887107279285, 5], [0.14690028994046275, 19], [0.454058261625239, 3], [0.00034133218808738574, 1], [0.013932063312172685, 4], [0.011603085960897003, 4], [0.003413476883198028, 4], [0.009400069798370027, 4], [0.012899548943804313, 5], [0.012501887432353276, 4], [0.012269860716841654, 4], [0.013227342204109482, 5], [0.010904134015798189, 4], [0.018020755655145146, 3], [0.0005913200955358729, 1], [0.00986772390505048, 4], [0.008765422928682761, 2], [0.006829370252789226, 5], [0.0004575401543376304, 2], [0.006807120920937916, 5], [0.004403262101749288, 2], [0.009167736189038576, 4], [0.005418703121131172, 4], [0.0012896138629281484, 2], [0.0020859057659371426, 2], [0.008901752905838388, 5], [0.00020443287280913188, 1], [0.0029007327848312903, 3], [0.004099409425322855, 6], [0.002333894714387482, 3], [0.0005800158481665128, 1], [0.0029934046692880437, 3], [0.0166136679602503, 1], [0.0001690862014307517, 1], [0.0009573008464373306, 2], [0.017577106383059045, 1], [6.936952519183004e-05, 1], [0.0004564756954246037, 1], [0.0025520855003121528, 3], [0.007802243044932812, 6], [0.000933355578042268, 2], [5.3710308308118855e-05, 1], [0.0016159930336601647, 3], [0.000331340325054666, 1], [0.00013530926180626098, 1], [0.0008313835353004529, 4], [0.000979051677615082, 1], [0.007030907391875099, 4], [0.005066700148817987, 3], [0.08983267238561103, 9], [0.03909095251332548, 4], [0.023917245329784755, 4], [0.0009458242185579494, 1], [0.03307824451325605, 3], [0.30755603820926647, 6], [0.09948257522786408, 7], [0.04665634767601388, 6], [0.07835595970555077, 8], [0.0408674722335682, 6], [0.3560840010563466, 13], [0.4377855442214253, 8], [0.4719952650174602, 7], [0.0055786005777489055, 2], [0.007928192648778276, 2], [0.001364163714248915, 3], [0.0002431872613026578, 1], [0.0098587377580896, 3], [0.01318363063567062, 3], [0.010580008009848983, 3], [0.003078902073190011, 2], [0.03436731446866057, 5], [0.008394110491725145, 1], [0.01363436973167736, 6], [0.0020610186038353194, 2], [0.011174013722438276, 5], [0.3159398854040644, 7], [0.052959950174165306, 5], [0.0016320011848117604, 2], [0.02513401812314624, 5], [0.0033367996063027694, 2], [0.008703642638199748, 2], [0.009870967110749751, 2], [0.06304990188039904, 5], [0.005434303132218305, 2], [0.005267937592972814, 2], [0.0024844343236960415, 1], [0.001941547158051917, 1], [0.002705950478047993, 1], [0.0016871384761049332, 1], [0.006053060462405348, 4], [0.0005367301626820615, 1], [1.0, 77], [0.02412281237248291, 5], [0.006013011427261713, 1], [0.047667787376809996, 15], [0.00039496461398916066, 1], [0.01910441589108012, 8], [0.03148087251914163, 14], [0.06248703615715576, 7], [0.0624287848329897, 29], [0.012651710377274248, 6], [0.11313608767565092, 6], [0.09917137953174263, 6], [0.02104454279757568, 7], [0.0020568688649621625, 1], [0.040161401646893684, 11], [0.0055677150946531325, 4], [0.06750862263503107, 7], [0.02893330624671981, 7], [0.031697461587076224, 5], [0.03250273639637616, 10], [0.20337813822351672, 19], [0.04188242300260232, 16], [0.02751283652196366, 8], [0.03715096409552081, 9], [0.032758698621583586, 6], [0.029945251391413304, 9], [0.03141567160663717, 6], [0.037205613908455726, 5], [0.038805255186813686, 11], [0.03455494670089082, 10], [0.037431839677346625, 10], [0.02998264018544258, 9], [0.0398332830070199, 13], [0.006040901555197779, 6], [0.0038902884646833144, 2], [0.0645295939337865, 11], [0.0019672745927893226, 2], [0.0006421646542760489, 2], [0.02222980411740443, 9], [0.0018517432926059398, 3], [0.0010749512368904385, 2], [0.0016225950688379372, 1], [0.0004525991234747953, 1], [0.0019356714827925801, 3], [0.0007538435822843642, 1], [0.0003460628759717886, 1], [0.0010331134229019897, 3], [0.004526226422486214, 8], [0.007652663038239494, 1], [0.0022132099386291434, 1], [0.0005098374779564526, 1], [0.008002659507285176, 1], [0.2855556607075043, 6], [0.00013844181553947203, 1], [0.0007536088454168457, 1], [0.0030145134913660016, 4], [0.00343497390741371, 3], [0.001543096953656982, 2], [0.0006277168551256998, 1], [0.0018187639829627521, 1], [0.010209596812650898, 3], [0.001036705587909716, 1], [0.04942958580494405, 3], [0.040875113166139176, 3], [0.006318930777064041, 3], [0.06076643210788908, 4], [0.09388409497296325, 4], [0.08760997033708308, 4], [0.013014740414810546, 3], [0.0410821589832268, 3], [0.03115003702575934, 1], [0.15446725244990617, 5], [0.04476812451497182, 4], [0.013876198720362354, 5], [0.12291993657993028, 4], [0.08558540190476768, 4], [0.03229597615496397, 1], [0.11154214378189962, 3], [0.05509629872442465, 5], [0.014660575500140854, 6], [0.02412281237248291, 5], [1.0, 72], [0.0290243954916633, 6], [0.01790562396030412, 11], [0.12602240741034332, 6], [0.07683501991304836, 12], [0.012866669200786171, 2], [0.0725641546530728, 1], [0.036765675142189216, 4], [0.03330260743490066, 10], [0.014581555423662922, 9], [0.022823375758812853, 8], [0.0083171818168992, 2], [0.0002556045344442958, 2], [0.022020249702455436, 10], [0.006174753827283636, 6], [0.003990511136093737, 5], [0.019152869609908835, 3], [0.028892270519706133, 11], [0.01567168166409329, 6], [0.01052221378584088, 7], [0.011217216485359121, 7], [0.005424653616812808, 5], [0.01599927524589099, 8], [0.062487592063926845, 7], [0.02826512654930173, 9], [0.01033772279883704, 8], [0.004733709428191487, 7], [0.0030732405527375555, 4], [0.016783181890613428, 7], [0.004003950033761881, 4], [0.00453209705755011, 4], [0.007305380531072601, 6], [0.01773219055243733, 11], [0.007153559929764287, 6], [0.006031103781943743, 4], [0.020556135862225575, 9], [0.004461017980772748, 2], [0.0015897128827452962, 1], [0.0007985905428104143, 3], [0.0031969599056281615, 3], [0.0030324631677645284, 5], [0.0009598498039847676, 3], [0.005331660351007394, 3], [0.17119253502039386, 17], [0.0012846629246096892, 3], [0.0032895192632849475, 4], [0.002355761599899925, 3], [0.01115655896991165, 6], [0.0032599270227408597, 4], [0.0005722914499201111, 1], [0.0011056218380623164, 1], [0.00125202945793276, 2], [0.0076627523356734, 9], [0.0065954876485367535, 10], [0.05540582767889905, 10], [0.04314064798796677, 4], [0.1105082116018659, 6], [0.0009800317872075259, 1], [0.08172251636293043, 5], [0.09465765321002464, 8], [0.34542929919277615, 3], [0.05588256379251382, 7], [0.07992764582706312, 4], [0.050744863993523334, 8], [0.27781610677984525, 9], [0.05052257158133107, 9], [0.038314934985391444, 7], [0.020681133172007583, 6], [0.0004059032086177284, 1], [0.002897699502998529, 1], [0.10524025428157635, 3], [0.02172702730312946, 2], [0.015688697116478374, 19], [0.02286462409388302, 8], [0.015512166176950499, 7], [0.008645399658938355, 2], [0.0027275292811651157, 1], [0.00389291351811689, 2], [0.09449641128887559, 8], [0.004584953765445794, 4], [0.00882075609758709, 2], [0.0946845790285612, 5], [0.000583509299150419, 2], [0.02290300093473022, 7], [0.004570661510158922, 4], [0.004067451192005054, 1], [0.04065283493039296, 5], [0.0006060760445635622, 1], [0.01504617664864533, 2], [0.07368259593632372, 6], [0.42348807105444636, 7], [0.5603780388487376, 7], [0.5484140145428711, 8], [0.889098370995103, 5], [0.6446462926865443, 6], [0.6724992141189909, 5], [0.6392666470634912, 10], [0.43573848613457056, 2], [0.9275180790381419, 12], [0.284995478638318, 7], [0.4209085902536986, 8], [0.4342045019854072, 5], [0.3572339007844688, 7], [0.018168556173317838, 1], [0.38954668244622775, 6], [0.030364249497011647, 5], [0.006013011427261713, 1], [0.0290243954916633, 6], [1.0, 24], [0.014843747734739749, 1], [0.26390288162727416, 6], [0.026878137847644805, 11], [0.0003409680849850768, 2], [0.008967981474030792, 4], [0.00016033290661964788, 1], [0.005224875080364094, 3], [0.001508414402642315, 3], [0.005216954161961447, 2], [0.005382168041512767, 2], [0.0052346085183978585, 2], [0.005478829742613136, 2], [0.1153605290875779, 4], [0.018908393296703227, 3], [0.0029878989261543937, 2], [0.0040853308091263075, 4], [0.001585284730654934, 2], [0.002017911404215749, 2], [0.028771168011141067, 7], [0.005745346303961563, 4], [0.0006877083296611498, 2], [0.0019410235577816527, 2], [0.0008172762830613271, 1], [0.0008405832510296263, 3], [0.0006297360500837462, 1], [0.0013610782490463354, 2], [0.0006418251294077127, 2], [0.0017326791633513713, 2], [0.0001384855763705372, 1], [0.00013116474367623704, 1], [0.002812335514633889, 1], [0.005389582597670585, 6], [0.04765999796249942, 3], [0.00047940964671800524, 1], [0.0044829556775236225, 2], [0.000210299304749085, 1], [0.13999589515766786, 2], [0.24240399668235427, 4], [0.6039565614236004, 8], [0.00023952310072943773, 1], [0.0005664624766282621, 1], [0.013016664259561387, 5], [0.05282965550189521, 2], [0.016185528682241962, 6], [0.001074067705971129, 2], [0.008772610108348941, 7], [0.28857714964988884, 8], [0.006806100888599047, 8], [0.00014029804856139052, 1], [0.010147180127301272, 2], [0.0012438414274785023, 2], [0.01841129888070921, 3], [0.00218881657837205, 2], [7.622711136902015e-05, 1], [0.001041810100763989, 3], [0.0012353728502870435, 4], [0.0015891780559058116, 2], [0.0020835684673449163, 3], [0.00021309104067321281, 1], [0.0005209844179711861, 1], [0.006098771769399388, 6], [0.0010899262431745616, 2], [0.0011725563522778407, 2], [0.0005445103697426082, 1], [0.008442291915136306, 5], [0.029360869411532375, 4], [0.007388780812428837, 2], [0.007482229431345021, 3], [0.015936543674940733, 1], [0.012831684434256647, 3], [0.012686953859102023, 3], [0.028873608412649115, 3], [0.06228314259062614, 5], [0.017269464451389167, 1], [0.06231376188078434, 3], [0.04132238287893364, 4], [0.06271486143353752, 4], [0.10545287142802563, 3], [0.009507644986718113, 2], [0.0025236827882971526, 3], [0.047667787376809996, 15], [0.01790562396030412, 11], [0.014843747734739749, 1], [1.0, 87], [0.07203156472233149, 4], [0.010163773570467705, 5], [0.1002254225193112, 12], [0.42163487401436744, 17], [0.6750703994360139, 23], [0.26216043871549816, 18], [0.003932295579786858, 6], [0.01032077360344524, 6], [0.014083776360481066, 7], [0.01946425487069147, 6], [0.013039728450851867, 6], [0.014946281023738966, 7], [0.38170638756638264, 18], [0.4059406377086149, 16], [0.66509105228917, 20], [0.02296479361400601, 9], [0.026975510091340707, 15], [0.13757815486494962, 18], [0.652130877515409, 21], [0.6509433010582998, 23], [0.6076991489213786, 19], [0.5714764780927583, 21], [0.015465395953026848, 21], [0.4611869659901674, 18], [0.691269802377358, 21], [0.6551069601027353, 22], [0.6765734325084884, 18], [0.64831378873081, 24], [0.6043552036337142, 20], [0.601697116202181, 19], [0.5402530979682878, 21], [0.5413857546174371, 27], [0.5364285255116091, 24], [0.5370031716550774, 15], [0.4191037457257604, 20], [0.08206269848971805, 18], [0.00842200878160695, 8], [0.0006418263323652308, 2], [0.02998443430167005, 10], [0.002845154882100489, 5], [0.0019004344500690158, 3], [0.15794394812112023, 10], [0.04206330038197992, 4], [0.006756608132734805, 8], [0.0048736519087776015, 7], [0.0022508414469049796, 3], [0.003603187803024439, 1], [0.0036880343120220442, 1], [0.0001380009944460649, 1], [0.09896754687631505, 25], [0.01868576227399019, 2], [0.039352490944969946, 10], [0.008639681889357124, 6], [0.009746719024092717, 7], [0.02311927531981805, 16], [0.012244440069829188, 12], [0.014286808937016341, 9], [0.00204537562868541, 3], [0.008882494285785667, 6], [0.02561992485324013, 11], [0.0708914666495079, 7], [0.07645517083591466, 8], [0.00016856818152649955, 1], [0.002993307844591993, 3], [0.07056173720850335, 17], [0.06657999437666465, 19], [0.0607080317891578, 2], [0.0017936085201419464, 2], [0.00020473858297044326, 1], [0.003302259113583476, 1], [0.00945206204023371, 1], [0.002516406177492762, 1], [0.01649949498733437, 5], [0.020158179380140116, 1], [0.126870866956668, 8], [0.0010512419946371707, 1], [0.012075854912623788, 4], [0.038366885936451996, 4], [0.0589305229070079, 24], [0.025125070914837, 11], [0.03249603248231046, 11], [0.0050301528187423625, 2], [0.002517368280237758, 3], [0.013871445089488586, 5], [0.16942009406996802, 10], [0.05659431075174911, 2], [0.01313117444690353, 7], [0.07454204554768966, 7], [0.0035452014917462414, 5], [0.010891382336672403, 2], [0.005804258960791783, 5], [0.019167716280827182, 13], [0.0003917830308259068, 2], [0.007645076092678377, 6], [0.002883319018340263, 7], [0.02158480576043328, 3], [0.017624773431759708, 11], [0.00699968309054316, 7], [0.0587027706971795, 2], [0.11831191754167883, 2], [0.12415454330411622, 3], [0.2597995825237494, 3], [0.13850331271913843, 2], [0.15105839906914667, 2], [0.1466619731487142, 3], [0.15668373443725225, 5], [0.29540805564395334, 3], [0.03230572778875053, 2], [0.057791572617487706, 2], [0.07736353705677543, 2], [0.04571787024608717, 2], [0.17890101924399138, 6], [0.03176887107279285, 5], [0.12602240741034332, 6], [0.26390288162727416, 6], [0.07203156472233149, 4], [1.0, 26], [0.2352616929372269, 24], [0.05909424747833238, 5], [0.3469733804738218, 2], [0.0133858227844745, 3], [0.04809633269986235, 3], [0.0832946644839394, 4], [0.031694023648678724, 2], [0.014224101635613001, 7], [0.034047274527920855, 9], [0.04322552506503204, 9], [0.03690737022884391, 8], [0.03840233924294431, 8], [0.09942697260104597, 4], [0.057369479266195234, 2], [0.07084936314917084, 2], [0.00039364465444558487, 1], [0.003052631663832501, 1], [0.020819732869084385, 2], [0.08082282185792063, 2], [0.061408261530107734, 2], [0.05647771789169492, 2], [0.05518986815396287, 3], [0.01581018989307706, 2], [0.05418773078955093, 3], [0.0632724978319471, 3], [0.06863772616315628, 2], [0.06506945153043436, 2], [0.060289976526990974, 2], [0.053964321148437924, 1], [0.05340306548582882, 1], [0.04782412362163693, 2], [0.050479888903136955, 4], [0.045891009391288075, 2], [0.04655861858270799, 1], [0.03910805772935609, 2], [0.0028165959921245282, 1], [0.0037673795631440175, 4], [0.0004111783980151461, 1], [0.00045071658769133303, 1], [0.0005103694433598911, 1], [0.01378204246917019, 5], [0.0003376746118528007, 1], [0.00024123044276689822, 1], [0.0013351869620320325, 1], [0.03447945559235171, 7], [0.010908648661490668, 9], [0.008756382643367215, 5], [0.001100478925201056, 1], [0.0009006881358405367, 1], [0.00041350468992789463, 1], [0.010598083206049025, 4], [0.006031783016351417, 3], [0.016220152031864242, 5], [0.03348039826387395, 10], [0.004307382911419934, 2], [0.00534888554573295, 2], [0.0069299307652387464, 4], [0.00833499984873347, 2], [0.024241921238725754, 4], [0.02545320781084804, 4], [0.5038740221337515, 10], [0.0253813652570225, 6], [0.09235215964851441, 10], [0.00042089983974289634, 1], [0.6322507697195877, 8], [0.15933336428404382, 10], [0.3319669609845781, 3], [0.4002907724415139, 8], [0.32153815297355554, 7], [0.057515537146320905, 7], [0.3200389815263925, 12], [0.19085097246014968, 12], [0.17481858806491257, 8], [0.13702213614908568, 6], [0.014552613191127304, 2], [0.13150596792001693, 4], [0.09855073778488946, 3], [0.06361265630244999, 5], [0.03690883046106556, 12], [0.02895252294883865, 3], [0.0117486240344846, 5], [0.03422398201594821, 2], [0.020226895623845446, 5], [0.008662831766228314, 3], [0.006347655923617255, 2], [0.03568662039977754, 10], [0.048084230366012455, 10], [0.005443962376951828, 2], [0.00247405794721349, 1], [0.27832731586409665, 9], [0.019235631024311937, 6], [0.0020305200104206887, 2], [0.03389915256929906, 5], [0.1830886276643104, 11], [0.021231669873993095, 4], [0.016982450075953583, 4], [0.07019719341011542, 9], [0.11863743194394825, 7], [0.039529811766389394, 8], [0.05166737998125577, 10], [0.012926415884834709, 3], [0.041892793280947555, 7], [0.04499275824755882, 6], [0.09583339210772554, 10], [0.04756007275389702, 10], [0.01669667866681345, 7], [0.17369020689826073, 7], [0.15683515070833326, 9], [0.10148666422353657, 6], [0.09302288946209027, 8], [0.070482855533577, 16], [0.14690028994046275, 19], [0.00039496461398916066, 1], [0.07683501991304836, 12], [0.026878137847644805, 11], [0.010163773570467705, 5], [0.2352616929372269, 24], [1.0, 116], [0.2506660710532605, 10], [0.25732993755896255, 5], [0.016833697666248065, 5], [0.02085558725952295, 8], [0.011528964610532913, 6], [0.006049747305763977, 7], [0.11978853715567502, 40], [0.15024774473848782, 32], [0.15262829554946356, 33], [0.14976592357821436, 31], [0.15723815020604295, 31], [0.025183608577693896, 6], [0.029089269741988853, 4], [0.005466879411748298, 3], [0.06986983777559728, 18], [0.0001518984364842586, 1], [0.02474550869216622, 6], [0.005357067496416479, 3], [0.015554305919919149, 6], [0.003613744484590002, 3], [0.012637020064679401, 6], [0.04422247933369976, 4], [0.014277779359114933, 8], [0.016915317111240488, 6], [0.007082691250462914, 4], [0.008747440913140433, 4], [0.019066521423779192, 6], [0.0040533363277023456, 2], [0.002888973334263251, 2], [0.006594960515081105, 5], [0.00674688573060795, 7], [0.005783957498471588, 5], [0.0009234429522880376, 2], [0.004636187423730531, 5], [0.0015585403131052067, 2], [0.005656988752585459, 14], [0.008791204656297544, 6], [0.0004756461086871554, 1], [0.002983086065761608, 5], [0.07986830623149327, 17], [0.0029103543094120142, 7], [0.0002949822111086648, 1], [0.00018433732221987125, 1], [0.00014643660574603133, 1], [0.00040916301115583953, 2], [0.01337018362268018, 20], [0.11786563620590947, 24], [0.0006780390862420291, 1], [0.04937794245441153, 10], [0.0002526167519650016, 2], [0.00013223591796117636, 1], [0.00048267622735147144, 2], [0.000216313214990063, 2], [0.0017738125471512358, 3], [0.004840257320542227, 5], [0.0033371439937317604, 7], [0.011208738523363255, 12], [0.001473027568298317, 3], [0.0005202490737397495, 3], [0.008981344433003491, 10], [0.011907368942191063, 13], [0.009550340054527822, 8], [0.003971484411813658, 6], [0.17535858389750497, 23], [0.06640084948816362, 15], [0.08847212248913404, 26], [0.05102550152613601, 7], [0.2204344576968257, 19], [0.2576720702089164, 27], [0.11791424572959883, 7], [0.24956013958993103, 18], [0.4608850399327907, 28], [0.08786626422001198, 27], [0.2018024010217051, 22], [0.5786460730471003, 56], [0.35476271953388594, 31], [0.31738263450453064, 31], [0.12804981878578214, 12], [0.08593684773433127, 7], [0.028859639540963867, 11], [0.0728002259017943, 10], [0.21456324448434813, 50], [0.17155253084847463, 23], [0.17814970864995014, 27], [0.06314741819852944, 11], [0.09622504755636599, 16], [0.008546594936683046, 4], [0.013726519010270081, 6], [0.0013760815030575198, 1], [0.20538469664160885, 47], [0.09836210723342978, 27], [0.02857365016611664, 15], [0.05780962407221181, 10], [0.36964002028552556, 31], [0.004153900223612849, 2], [0.0763820144841373, 20], [0.02833543062114457, 11], [0.17065144056273399, 31], [0.05200002008940655, 23], [0.028287493609696374, 9], [0.18675414784563574, 15], [0.2398882344714446, 20], [0.25283539049035714, 3], [0.017976635724460503, 2], [0.003535265504955126, 1], [0.0003037902867160324, 2], [0.004190971631322698, 1], [0.454058261625239, 3], [0.012866669200786171, 2], [0.0003409680849850768, 2], [0.05909424747833238, 5], [0.2506660710532605, 10], [1.0, 36], [0.14620936910886123, 5], [0.00033654877439574224, 1], [0.0014870727025762592, 2], [0.0015527783637499187, 2], [0.0015201606235277826, 2], [0.001610382046682829, 2], [0.0002981108778163548, 1], [0.002232695944708923, 4], [0.00016227296501739415, 1], [0.006145335906713064, 2], [0.00025281622414397725, 2], [0.011728802879657243, 13], [0.0004969412759133775, 3], [0.05942885238910954, 9], [0.035722235325053336, 9], [0.018363661505585105, 2], [0.026637744126669815, 10], [0.02620190236946797, 11], [0.018390878431721304, 12], [0.016785122416432506, 12], [0.01016310208160725, 12], [7.161414452677885e-05, 1], [0.01905890414395151, 9], [0.009996365318416476, 7], [0.0013073670109344758, 4], [0.0025584804069626803, 2], [0.0034646646447205665, 3], [0.007780749073308483, 2], [0.00879351166374882, 4], [0.0002016845639238798, 1], [0.014285864291250833, 2], [0.015359771193126448, 4], [0.004098842958606397, 3], [0.004060755212972465, 3], [0.015477346049463481, 9], [0.019284132054496375, 11], [0.1334221384771872, 8], [0.10218546988416104, 6], [0.4829453567931205, 6], [0.15972656645779465, 5], [0.19959358647067046, 7], [0.21704491482794938, 4], [0.011527889582838551, 3], [0.6408958967468743, 9], [0.8877057276740841, 8], [0.9071379443537972, 6], [0.00043156817820983763, 1], [0.021255204190202, 2], [0.038172457800110665, 5], [0.00021742556087881725, 1], [0.01398580030683267, 1], [0.021704989487397273, 5], [0.005991591231533233, 5], [0.0008811196129975992, 3], [0.011956824385677385, 7], [0.0009470408067295464, 2], [0.6577250366511905, 8], [0.005933726911623588, 2], [0.03513807422649266, 4], [0.009394254135985929, 8], [0.0229385340033579, 6], [0.12319755648890991, 3], [0.0008870850189291518, 1], [0.0725641546530728, 1], [0.3469733804738218, 2], [0.25732993755896255, 5], [0.14620936910886123, 5], [1.0, 15], [8.296029112196224e-05, 1], [0.0026545975315780063, 1], [0.0027279798899342623, 1], [0.002650057885232133, 1], [0.0028334956869944337, 1], [0.002791860327135625, 1], [0.0015592817000434724, 3], [0.001689230962480834, 4], [0.00034755766944904396, 1], [0.000730158833828864, 2], [0.00019665561322899081, 1], [0.0047426599322658945, 3], [0.0006837451922682398, 2], [0.0008123097146099013, 2], [0.0019899517624342796, 1], [0.002306328012651227, 4], [0.0019252706264926349, 3], [0.00011999388891835105, 1], [0.0005806372852553512, 1], [0.002828405081132914, 2], [0.0009252978571941116, 1], [0.0009032635780227953, 1], [0.01527981078331158, 3], [0.018488175920757015, 5], [0.17426935219363457, 4], [0.00020301989072542717, 1], [0.3872883416474404, 4], [0.08939250799934323, 3], [0.00017420808332439163, 1], [0.8332661945073115, 4], [0.008099355058451182, 3], [0.07457417810802602, 2], [0.18808373330582287, 4], [0.3997597288735445, 3], [0.06442309753796287, 3], [0.0001445700037341617, 1], [0.15748578064908683, 3], [0.000102076939645865, 1], [0.11012292210120955, 2], [0.000860364712220325, 2], [0.00892632886117316, 1], [0.0015252546923490069, 2], [0.0003609753568001607, 3], [0.0005602802625824411, 2], [0.005109332228707947, 5], [0.35080224808304517, 6], [0.007489799435074817, 3], [0.001773230889001396, 2], [0.014730534234454081, 4], [0.00036434306612498395, 1], [0.01487726657821838, 6], [0.023185841842413565, 4], [0.00040714983913707486, 1], [0.00034133218808738574, 1], [0.01910441589108012, 8], [0.036765675142189216, 4], [0.1002254225193112, 12], [0.0133858227844745, 3], [0.016833697666248065, 5], [1.0, 44], [0.03611041103975635, 11], [0.06584066511849604, 11], [0.03375151468606618, 10], [0.0018496090186638466, 2], [0.0009114081977390552, 1], [0.0013158491850208652, 1], [0.0013486998624750413, 2], [0.001132424573180634, 1], [0.0392397098161905, 8], [0.03913678669493343, 6], [0.043364627935044205, 10], [0.042969916213793716, 7], [0.002887191045250667, 5], [0.5630706521897987, 11], [0.06334113783729538, 10], [0.04657617003187001, 8], [0.03675636063677046, 7], [0.0416383844793808, 10], [0.01451214386542539, 13], [0.04605972588270846, 13], [0.057237522826139586, 11], [0.044415446445729166, 9], [0.044693975211727056, 6], [0.04975256915476652, 9], [0.035708440553896104, 7], [0.03524401860057974, 6], [0.03299480168854875, 10], [0.038946737667128035, 11], [0.03210286151039192, 11], [0.029194550754218954, 5], [0.030502389200618908, 12], [0.045298979122720656, 13], [0.004726577352144622, 4], [0.0019728610253877447, 1], [0.010907092449349433, 7], [0.006166192116458275, 6], [0.004258204166257004, 4], [0.002169059308583708, 1], [0.002992232956075985, 4], [0.0026564514105622476, 4], [0.004570996780975827, 2], [0.02820729958192091, 12], [0.0007037332415435887, 1], [0.0037106140284662898, 3], [0.0037663383176998, 2], [0.03231250200820369, 14], [0.019760976593406896, 7], [0.009550979742081526, 6], [0.004512313760857548, 4], [0.021121965155778553, 8], [0.013612202131722371, 4], [0.0019002010368141004, 2], [0.0010934495591789061, 1], [0.0013910508104265477, 1], [0.0007986290986987625, 1], [0.33246608109606446, 18], [0.18665359484999702, 15], [0.02169677139199497, 3], [0.0010580259333000494, 1], [0.016431480353882092, 3], [0.0007183512323559557, 1], [0.08343754293340078, 3], [0.3685418267923798, 4], [0.0009100282773628593, 1], [0.00046676055048790573, 1], [0.004684858650329907, 1], [0.001458618741317179, 2], [0.07271086257793902, 3], [0.046984864735661366, 5], [0.010661804037661034, 1], [0.0029770449785842964, 4], [0.0522260752345435, 3], [0.0021862886882060293, 2], [0.010668224740750992, 2], [0.1627925237698808, 13], [0.16557460257727052, 6], [0.13779618382341757, 5], [0.017385042866890847, 2], [0.0030592019438880663, 4], [0.006258150565093489, 4], [0.002547961948859184, 1], [0.04857693556673057, 3], [0.0006329045085180636, 1], [0.0008853967642598795, 2], [0.0012021493093755102, 3], [0.0007256884179627001, 1], [0.004789924311349197, 3], [0.001966468710916666, 2], [0.0049267974326273915, 2], [0.007368791585332407, 3], [0.0003151489536522779, 1], [0.0012234720350152808, 1], [0.0010092890260976276, 1], [0.010527445796537466, 4], [0.056309352738158285, 4], [0.004566796731505343, 3], [0.009769853885113203, 4], [0.004069699034147555, 3], [0.0010464184775562462, 1], [0.0039672444822029, 2], [0.007831184298586941, 4], [0.013932063312172685, 4], [0.03148087251914163, 14], [0.03330260743490066, 10], [0.008967981474030792, 4], [0.42163487401436744, 17], [0.04809633269986235, 3], [0.02085558725952295, 8], [0.03611041103975635, 11], [1.0, 102], [0.500468105179496, 13], [0.592816194739879, 56], [0.009298702085748832, 12], [0.0009337128005120349, 2], [0.5800477218335152, 19], [0.8043472277204046, 24], [0.6760069588425375, 21], [0.00014459470330678673, 1], [0.007337874277382393, 7], [0.10370865668362876, 11], [0.4759330673226888, 11], [0.8420135292492701, 33], [0.7463138993587651, 24], [0.8965851688684018, 49], [0.010243645495523352, 25], [0.9753498863020421, 84], [0.7309513871970654, 20], [0.6537589703657494, 17], [0.698482541284872, 16], [0.8484752572847247, 34], [0.7649860032709415, 24], [0.7496768484007726, 24], [0.8633189332984856, 49], [0.8561152180106023, 51], [0.8604079453558884, 50], [0.8300370907898978, 36], [0.9317290919148558, 78], [0.006141377227322307, 8], [0.026221292473624758, 7], [0.013097100266516908, 15], [0.0019427854466459336, 3], [0.04039167489685802, 17], [0.03511438580314647, 14], [0.0010920795402287252, 2], [0.26509697262325516, 17], [0.0024112741019910117, 1], [0.0026606417247348408, 2], [0.002746378638497283, 2], [0.010541933632292482, 11], [0.005792177591252715, 7], [0.001253892200817907, 3], [0.003985196754837752, 5], [0.00017216859370685237, 1], [0.006870995018416467, 8], [0.020787965116416247, 4], [0.018816303640700995, 2], [0.07049335012357077, 28], [0.0477057685468839, 34], [0.19678368419463088, 6], [0.0009030025319498322, 1], [0.0005885493150670781, 1], [0.031145536613949747, 3], [0.011884137502336732, 2], [0.03134317844497248, 5], [0.008238703279785868, 4], [0.15665439605694173, 7], [0.04695373268688373, 6], [0.003172921127343096, 1], [0.03066703269719427, 7], [0.0008094965434958008, 1], [0.001632041442735337, 1], [0.023880126691468134, 3], [0.01662989491846959, 3], [0.02839761186139692, 14], [0.004030421024839044, 8], [0.027660841679901838, 2], [0.0006770770512204228, 1], [0.001848676723160002, 3], [0.028161523044464024, 4], [0.005119177941808639, 3], [0.022855002614273486, 2], [0.00272244629780432, 2], [0.00044365585068678826, 3], [0.003893961240978133, 3], [0.00016244970849700938, 1], [0.0002520419101409707, 1], [0.0005636395815701312, 1], [0.004929592584065554, 5], [0.0019718128792978896, 2], [0.06418940842176607, 7], [0.0002396397536589107, 1], [0.006038776377371451, 1], [0.010141050210584708, 3], [0.011603085960897003, 4], [0.06248703615715576, 7], [0.014581555423662922, 9], [0.00016033290661964788, 1], [0.6750703994360139, 23], [0.0832946644839394, 4], [0.011528964610532913, 6], [0.06584066511849604, 11], [0.500468105179496, 13], [1.0, 47], [0.3239614562038157, 12], [0.002521917112983071, 3], [0.001885365275680171, 6], [0.00011230237744654759, 1], [0.4485238889739999, 16], [0.4333120958717188, 10], [0.896975605424052, 14], [0.0005088158165598561, 2], [0.043631303268543295, 7], [0.03999446974081995, 7], [0.9932582834441149, 33], [0.7971892861704365, 17], [0.8049674849658616, 14], [0.6971575322640161, 12], [0.005615796079540945, 7], [0.5805879448992385, 12], [0.8624927638667467, 22], [0.8894127375159064, 23], [0.9040960082113918, 18], [0.775515170307771, 16], [0.7966859577584181, 13], [0.7918096743171776, 13], [0.6809680367874502, 12], [0.6843143531862778, 17], [0.6724740050825185, 12], [0.6967340962128333, 7], [0.5498222491882377, 13], [0.0558537047319532, 12], [0.005173153219223006, 9], [0.002736222845087693, 5], [0.05522477374415738, 2], [0.0532991867074184, 3], [0.0176167958934122, 5], [0.016327914375977227, 6], [0.03346113791954634, 12], [0.0005379609685707929, 3], [0.0006552491986347985, 2], [0.0004410443416258986, 1], [0.014643944818285152, 9], [0.0022170475323126664, 6], [0.00043305974995434647, 1], [0.0001399749221443205, 1], [0.002189214850195541, 2], [0.004339172008657223, 6], [0.004456202297773032, 4], [0.040993061247242876, 13], [0.030408367308178353, 12], [0.035106511898456455, 5], [0.0012682294799322583, 2], [0.01307961580264265, 6], [0.0068988813640669605, 2], [0.004851216121389935, 2], [0.00024203745708831475, 1], [0.0023762794925219887, 3], [0.0002599047838910927, 1], [0.0002401095561174158, 1], [0.020054781488235834, 5], [0.010582048428683825, 3], [0.00017275983787112727, 1], [0.0039446148379098074, 5], [0.030091964500474317, 5], [0.04459910548161299, 5], [0.027154490951158645, 18], [0.0018022139004969784, 6], [0.007562544901679574, 4], [0.022999000052650157, 2], [0.0016193147597556225, 2], [0.07094855159516404, 5], [0.018668620318933942, 5], [0.013277441337149476, 10], [0.0637492026350957, 5], [0.01406736062518855, 4], [0.0006428363365698525, 3], [0.0009658085143997028, 3], [0.007368474196300345, 10], [0.00580666810495485, 2], [0.0034831001628819825, 3], [0.03384369964968796, 9], [0.014094580531893271, 3], [0.000764358229746351, 1], [0.0016375028841747708, 1], [0.0031568906905926515, 2], [0.004666590441566961, 3], [0.019810595706882723, 4], [0.0026740452302174444, 2], [0.004666420496243649, 3], [0.0015247602187009755, 2], [0.0016827514741955523, 1], [0.012097227562693241, 16], [0.0035745756793947674, 3], [0.003413476883198028, 4], [0.0624287848329897, 29], [0.022823375758812853, 8], [0.005224875080364094, 3], [0.26216043871549816, 18], [0.031694023648678724, 2], [0.006049747305763977, 7], [0.00033654877439574224, 1], [0.03375151468606618, 10], [0.592816194739879, 56], [0.3239614562038157, 12], [1.0, 178], [0.001804846560688168, 5], [0.3173068428752222, 20], [0.43500074349288875, 25], [0.4458732434665633, 17], [0.000687481016999059, 2], [0.008171944710159256, 7], [0.04309027359903548, 9], [0.31971299509702494, 10], [0.5060245181437208, 26], [0.5008772973640313, 19], [0.5721009728408508, 37], [0.014297193271004864, 21], [0.6140346125285668, 57], [0.42325943102048, 19], [0.42457806322407404, 16], [0.4429954455313881, 17], [0.49765652825726114, 28], [0.5084404473342198, 18], [0.5050014989777962, 19], [0.5802430381650304, 37], [0.57909317549784, 36], [0.5797775194220892, 37], [0.5635588661140523, 26], [0.6179577693709986, 55], [0.00799192279495765, 8], [0.02909336749532583, 3], [0.0931738830367244, 17], [0.003038423326566467, 4], [0.00011551806555657367, 1], [0.017412316125492582, 11], [0.01454012505642381, 9], [0.0009756754203027302, 2], [0.0001513219169652497, 1], [0.20254587778575542, 18], [0.000468178872454746, 1], [0.004826323709637297, 2], [0.005171795936402559, 2], [0.005236492846702587, 8], [0.000547962427270349, 1], [0.0020072613930341857, 2], [0.00014487849280589676, 1], [0.0033121499745499693, 5], [0.0003885565953906805, 1], [0.056821615879514016, 25], [0.06746613451140089, 38], [0.04311864653920811, 6], [0.00025062032554024527, 1], [0.0014415205951373601, 1], [0.011531246368663171, 2], [0.0010201124095701821, 1], [0.010088183644133228, 4], [0.0050773692170626794, 3], [0.041889909725314506, 6], [0.011228613748248522, 5], [0.0006160621202544933, 1], [0.010980498052872012, 4], [0.0005134140217742418, 1], [0.0012669104290044166, 2], [0.004730424925667997, 3], [0.014646123610476645, 3], [0.024067575579163808, 12], [0.0031537071497631172, 5], [0.018825634961797913, 3], [0.0002467267592021937, 1], [0.007389608811648863, 3], [0.00472291171990982, 3], [0.005809088541339089, 2], [0.0005888187077142226, 2], [0.0008420362502280296, 3], [0.0011003680142211475, 3], [0.000109079039185685, 1], [0.0010214355576870077, 2], [0.005184721153651502, 3], [0.000735293984202452, 1], [0.012651710377274248, 6], [0.0083171818168992, 2], [0.003932295579786858, 6], [0.0018496090186638466, 2], [0.009298702085748832, 12], [0.002521917112983071, 3], [0.001804846560688168, 5], [1.0, 86], [0.0011761564020718648, 2], [0.001475686067348386, 2], [0.01329918467947194, 3], [0.006331228693918364, 11], [0.027103812800006934, 12], [0.0018537216444419152, 2], [0.01087216321751519, 12], [0.011203252666245878, 8], [0.011953437487995685, 14], [0.018905731792470102, 15], [0.007011477479210658, 14], [0.004746231566342102, 6], [0.005225031648100124, 8], [0.004096009534150997, 6], [0.010467427654695582, 12], [0.0122677929078722, 9], [0.014142468942441618, 9], [0.01252373385117648, 14], [0.01058283661070456, 15], [0.013683003189193235, 14], [0.008036983898065493, 9], [0.005016652307959818, 10], [0.003237334824327734, 6], [0.0005009776586621695, 1], [0.008327744432042726, 9], [0.0005454500204245235, 1], [0.0003682202891908924, 3], [0.011296070689085247, 11], [0.009710261274754139, 11], [0.0001825655691784264, 2], [0.0002484508713559025, 2], [0.0014395548475809772, 3], [0.00151417606655783, 1], [0.00013649268853311198, 1], [0.0005190933487369059, 4], [0.0002850950584613983, 1], [0.005812069727455969, 8], [0.02142149584974068, 13], [0.010869095117342097, 5], [0.004488696849470855, 8], [0.0008065454157890009, 4], [0.0011975009597364244, 1], [0.0003155264898951811, 1], [8.887020406744576e-05, 1], [0.008413733301153947, 2], [0.06895826640552262, 4], [0.08229250437871387, 6], [0.014610568633953097, 4], [0.013381049447278056, 4], [0.015219351164585207, 4], [0.001300706478357921, 2], [0.0006701627765585548, 3], [0.011265720977875536, 2], [0.0091943954994619, 2], [0.014208455810448153, 3], [0.006130641011878299, 3], [0.009400069798370027, 4], [0.0002556045344442958, 2], [0.001508414402642315, 3], [0.01032077360344524, 6], [0.014224101635613001, 7], [0.11978853715567502, 40], [8.296029112196224e-05, 1], [0.0009337128005120349, 2], [0.001885365275680171, 6], [1.0, 69], [0.08061541088057964, 26], [0.08480944513594423, 29], [0.08308928507870389, 26], [0.08388843310036266, 25], [0.0010098228177170816, 3], [0.04713817328898086, 17], [0.0027861346167002473, 2], [0.0015210040267716566, 4], [0.004272507650190432, 2], [0.0043166368936425606, 1], [0.0006287531058035628, 1], [4.3902343314059955e-05, 1], [0.0006359860618165683, 2], [0.0005852060149617447, 3], [0.0005592134094322749, 2], [0.0004311988615687551, 1], [0.003781065464669588, 2], [0.004075622123667033, 1], [0.004676701954288981, 1], [0.0005716571298357186, 1], [0.0017687185694771758, 3], [0.0008431430052751506, 1], [0.001111901792096843, 1], [0.0008184696657350032, 2], [0.0017985653683362528, 5], [0.024560769653802435, 13], [0.0020020946103146238, 7], [0.004354854118193347, 6], [0.0002168419337703628, 1], [0.00790162109165923, 4], [0.024175704094961583, 17], [0.0003238599998184605, 1], [0.0008463387173175029, 2], [0.0017302820796476941, 5], [7.630213959219157e-05, 1], [0.011219380185350673, 3], [0.01222545777101955, 4], [0.016628603576003712, 12], [0.007015829340915285, 16], [0.019451558854560687, 3], [0.02152324160337226, 9], [0.0030068369114511937, 4], [0.002554628669037896, 3], [0.0052216477204468145, 3], [0.007672786445722313, 9], [0.0019774018577870876, 5], [0.005678987902740648, 6], [0.0012510541620767196, 5], [0.026834877260504677, 10], [0.006431652840650618, 5], [0.00947427575296855, 7], [0.022185626984465353, 5], [0.015028584488675521, 6], [0.00415725835768884, 3], [0.010180124890461084, 4], [0.030336087661463704, 13], [0.010232215061157913, 3], [0.0006986208693982762, 3], [0.00014625262378380698, 1], [0.011852743898520568, 12], [0.03577314564235172, 11], [0.021041307521405046, 5], [0.039837054671217106, 23], [0.03141254543018021, 12], [0.049454118090091065, 13], [0.18169215585436302, 5], [0.001452268359375257, 2], [0.022819899479996093, 11], [0.0006978362103397597, 1], [0.4044704911578546, 32], [0.42796926620458153, 14], [0.5172816435067169, 20], [0.0157238896495793, 8], [0.01860892492806084, 7], [0.016317561370300878, 12], [0.003728764863261144, 4], [0.009300396546751709, 2], [0.07025604508143335, 28], [0.06893358806960832, 27], [0.011816285440812214, 5], [0.18012831853270558, 7], [0.016150703975085678, 13], [0.0018653731003138753, 4], [0.07011313000404837, 20], [0.09637206749655673, 13], [0.08219851677297808, 17], [0.033010012158286195, 21], [0.03668777462782617, 8], [0.07922514426146929, 16], [0.02402038383021682, 7], [0.0005491770202375849, 1], [0.00019500908263493053, 1], [0.0002293168248786326, 1], [0.0011075493459634764, 1], [0.0013134455825572747, 1], [0.0013019841391899952, 1], [0.0008787976794638509, 1], [0.0019032104612936092, 2], [0.0014630053140709906, 1], [0.0008331079948737106, 1], [0.004997145027798724, 3], [0.006454082861325456, 4], [0.002985310400510321, 3], [0.012899548943804313, 5], [0.005216954161961447, 2], [0.014083776360481066, 7], [0.034047274527920855, 9], [0.15024774473848782, 32], [0.0014870727025762592, 2], [0.0026545975315780063, 1], [0.0009114081977390552, 1], [0.08061541088057964, 26], [1.0, 62], [0.9980457045292844, 60], [0.9971817040809485, 57], [0.9961693107217389, 60], [0.0006601225077538208, 1], [0.15875228343558762, 10], [0.00015497114783623021, 1], [0.00986000565915901, 6], [0.027858793345905162, 16], [0.009773340169627024, 11], [0.012993237791921538, 4], [0.006807400053925379, 5], [0.00398700484407781, 3], [0.03547258353059506, 15], [6.725393202743556e-05, 1], [0.024038533674816936, 10], [0.0013600450832016156, 3], [0.025320235608738924, 4], [0.02398164839315808, 8], [0.0048544959061241275, 6], [0.005954923602108111, 4], [0.001119830000304321, 1], [0.04001350558436775, 4], [0.0020730588625634057, 6], [0.013362860676791289, 6], [0.014099387972510565, 7], [0.045236617303834, 9], [0.01989902467869259, 9], [0.010077443949034003, 7], [0.005002349269585771, 4], [0.014270288062765049, 7], [0.01449504911317908, 9], [0.007542414118343652, 6], [0.007466422899956844, 9], [0.0045924181637535585, 7], [0.004002864823059021, 6], [0.00033900973952177035, 1], [0.03471146256332136, 6], [0.04876585861853895, 12], [0.004046357399418615, 4], [0.024022321734494624, 5], [0.0023401368826550593, 2], [0.06120505922309892, 7], [0.07062704615114215, 4], [0.04394540646821708, 14], [0.003642899008746294, 6], [0.013988257868290792, 6], [0.00037123701414590245, 1], [0.003057028467211949, 1], [0.027469060641662473, 8], [0.013132746724895774, 15], [0.01374100729901456, 8], [0.013759072718268234, 7], [0.03151376355050493, 4], [0.006068306836302125, 8], [0.005890634214785531, 8], [0.0012492813608944605, 5], [0.0034447490015295013, 2], [0.045933985022029354, 24], [0.052627675832995865, 16], [0.061976809393788135, 6], [0.001997173062670292, 3], [0.0249441911558561, 10], [0.003941052883331868, 3], [0.03814894346901983, 13], [0.008506476884365188, 3], [0.05366525414076457, 13], [0.03544177698289223, 15], [0.005534816688639103, 5], [0.02549601122828108, 14], [0.005598808948450314, 8], [0.0008209590469777335, 1], [0.0010534614204288108, 1], [0.001249302574282196, 1], [0.0018593812994985002, 1], [0.0008104199378815903, 1], [0.0018600119265041349, 2], [0.0021870315109752307, 1], [0.0012454045240370083, 1], [0.006889227619801917, 3], [0.008219262508622038, 4], [0.0027246061857151625, 2], [0.012501887432353276, 4], [0.005382168041512767, 2], [0.01946425487069147, 6], [0.04322552506503204, 9], [0.15262829554946356, 33], [0.0015527783637499187, 2], [0.0027279798899342623, 1], [0.0013158491850208652, 1], [0.08480944513594423, 29], [0.9980457045292844, 60], [1.0, 67], [0.9978212858801224, 60], [0.9951342521678775, 62], [0.0008089673399791542, 1], [0.16057218817880758, 10], [0.0004490898471465149, 2], [3.7991636668968735e-05, 1], [0.010623348277194484, 6], [0.030861914907322544, 15], [0.010851037908623639, 11], [0.013565699072619015, 4], [0.008318374841635078, 5], [0.0012023156626173011, 2], [0.045780968849042994, 17], [7.034548333826436e-05, 1], [0.026643519069863324, 11], [0.001704908184992685, 3], [0.026904346320030578, 4], [0.025569697634223478, 8], [0.006505484906529363, 6], [0.006504296068661834, 5], [0.0011885006451296943, 1], [0.050036253893782516, 5], [0.00238979574041193, 6], [0.015980568901767033, 7], [0.016617352565584248, 6], [0.052464237580148294, 8], [0.022488695844132996, 10], [0.011936480472299999, 6], [0.005369414668354978, 4], [0.01673192668016519, 7], [0.016576862485183728, 8], [0.00809857936989508, 6], [0.008416068132798105, 9], [0.005280372685118787, 6], [0.00482967219010524, 6], [0.00042663643184484286, 1], [0.03681031919418442, 7], [0.052818861929891534, 13], [0.0008696503894601101, 1], [0.0052927143083904985, 4], [0.03252321654191833, 5], [0.0026862337982163104, 2], [0.0613276605557105, 7], [0.06952896150135277, 4], [0.04488785801915005, 15], [0.004347303417232428, 6], [0.014277951468245146, 6], [0.000415815309215799, 1], [0.003012859765327273, 1], [0.04313588707950394, 9], [0.019188917633993774, 17], [0.018687149897416017, 9], [0.018343836935627432, 9], [0.031348353490019444, 4], [0.006382304538757226, 8], [0.0067591183162215174, 7], [0.001672948026586969, 5], [0.004939428525712676, 2], [0.05228737935630691, 26], [0.05801081079680525, 17], [0.06373739443933811, 5], [0.0023195781977258492, 3], [0.025717206503641458, 11], [0.004498139847495575, 3], [0.04183798827258589, 16], [0.008582949942155528, 3], [0.05417349428284349, 13], [0.04154416877352015, 15], [0.006604266412839221, 5], [0.0271854837654889, 16], [0.006086228481598814, 7], [0.0005388743414914208, 1], [0.0011595125569913644, 1], [0.0013750688865019837, 1], [0.001172380149376556, 1], [0.0008125671756012301, 1], [0.0016265842738594446, 2], [0.0014355590204364111, 1], [0.0008174787101153434, 1], [0.006367661591434993, 3], [0.006506568123243933, 4], [0.002511360569944139, 2], [0.012269860716841654, 4], [0.0052346085183978585, 2], [0.013039728450851867, 6], [0.03690737022884391, 8], [0.14976592357821436, 31], [0.0015201606235277826, 2], [0.002650057885232133, 1], [0.0013486998624750413, 2], [0.00011230237744654759, 1], [0.08308928507870389, 26], [0.9971817040809485, 57], [0.9978212858801224, 60], [1.0, 64], [0.9910499284084959, 59], [0.00014409398652398878, 1], [0.0006502385752357062, 1], [0.17265541573902127, 11], [0.0005047223134570727, 3], [0.0001291885685307575, 1], [0.00011909867199405673, 1], [0.009642191370475584, 6], [0.029675825233905096, 16], [0.011920421789076282, 12], [0.013153502505526337, 4], [0.0064656823897307905, 4], [0.042072976375979655, 17], [7.013210321436818e-05, 1], [0.027160646316792363, 12], [0.0014648130505463923, 3], [0.028123076223524942, 4], [0.026871810857826157, 8], [0.005265663111740636, 5], [0.005602693478239058, 5], [0.0010786528627195564, 1], [0.03949130187180253, 4], [0.00289795113645829, 7], [0.01689428588670604, 8], [0.017297312039581698, 6], [0.04583431932707315, 10], [0.021437034100228073, 9], [0.010511332503620676, 8], [0.005674932928447298, 4], [0.01504241468703219, 9], [0.01354231565841894, 8], [0.008010198275749631, 4], [0.00798166968350657, 7], [0.004373544502134925, 7], [0.0033256398037457284, 5], [0.0004496677134430681, 1], [0.0338116792934244, 6], [0.04509397502635373, 11], [0.0002718787910471686, 1], [0.005518790058459809, 4], [0.03365130208426294, 5], [0.0028867440185146205, 2], [0.06056681360967292, 7], [0.06878690741332821, 4], [0.04452492376017398, 14], [0.004092658381560529, 6], [0.014232952376927972, 6], [0.0033786426194745613, 1], [0.03876063615095414, 9], [0.02015581955149134, 17], [0.018953564227267378, 8], [0.0184746461219171, 8], [0.0302782984374705, 4], [0.006018216655174427, 8], [0.0059650474902470775, 6], [0.0005790789108366001, 3], [0.0031259640778275276, 2], [0.04995275427513287, 23], [0.05632093059761968, 16], [0.07163638359673621, 5], [0.0023963246817632323, 2], [0.024726786572897473, 11], [0.0007225387129842059, 2], [0.03808400418712284, 15], [0.007996645046101985, 3], [0.05057107452676657, 15], [0.03787430822224006, 13], [0.005895091833996928, 4], [0.033012143587009386, 18], [0.005641055153174164, 7], [0.0006026403861762904, 1], [0.00020276587932742637, 1], [0.00023843826663261583, 1], [0.0016823921490138401, 1], [0.001995153122797419, 1], [0.0013656762406593977, 1], [0.0009363608521291759, 1], [0.0022205673964917788, 2], [0.00160543150015323, 1], [0.0009142125494254015, 1], [0.006860756171207791, 3], [0.007296158910894975, 4], [0.0034189279584077264, 3], [0.013227342204109482, 5], [0.005478829742613136, 2], [0.014946281023738966, 7], [0.03840233924294431, 8], [0.15723815020604295, 31], [0.001610382046682829, 2], [0.0028334956869944337, 1], [0.001132424573180634, 1], [0.08388843310036266, 25], [0.9961693107217389, 60], [0.9951342521678775, 62], [0.9910499284084959, 59], [1.0, 66], [0.0009591076845570946, 2], [0.1428399036638838, 9], [0.00044989829071190334, 2], [0.0001839466159806071, 1], [0.00017714672209434532, 2], [0.00021713666412808127, 1], [0.011246176970869824, 6], [0.04291197786423618, 17], [0.009849655538273909, 11], [0.0013806677295396437, 3], [0.013578946980787886, 4], [0.00754684892670206, 4], [0.005989764735861975, 3], [0.03608836563790184, 15], [0.0009770064915531245, 3], [0.0009998702190284823, 2], [0.024419505231028482, 11], [0.0013465264138105293, 3], [0.02505110663484201, 4], [0.02407078290738126, 8], [0.005120517196930487, 5], [0.007118425425344728, 4], [0.0013710973922912981, 1], [0.04534968552365445, 5], [0.0019962854779939595, 5], [0.015805886993887415, 7], [0.016493292021678232, 7], [0.04933389088210487, 10], [0.02112440539362551, 12], [0.011028402632533218, 8], [0.00505926389224862, 4], [0.015344902276630037, 7], [0.01588612438345521, 9], [0.0072623710782211285, 6], [0.007749485783142571, 10], [0.004633806765960897, 6], [0.003223025199908355, 5], [0.0004045318020243896, 1], [0.04155705405200201, 6], [0.0539905256376643, 11], [0.0009338660987187079, 1], [0.004851950351130801, 4], [0.029944751617155718, 5], [0.002296806505824019, 2], [0.06372264784156287, 7], [0.07111635705814925, 4], [0.04648766014935115, 14], [0.004268030760358243, 6], [0.014803849671912951, 6], [0.0005612075461178024, 2], [0.0022870879504797064, 1], [0.03598940897091405, 9], [0.014748543845768661, 15], [0.015991659635976888, 9], [0.014602093567624614, 8], [0.03202608005394522, 4], [0.008721344167854087, 9], [0.006771664210380946, 7], [0.006185086567249116, 7], [0.0036277227678194065, 2], [0.0543201889492157, 23], [0.055543657890425334, 17], [0.05190360574749115, 6], [0.0022880899452876347, 2], [0.025864679515413186, 11], [0.0006212593913236758, 2], [0.043466552620225786, 13], [0.009593287369012753, 3], [0.06250999344549128, 14], [0.0384063377464426, 13], [0.005468895487496987, 4], [0.02779875521831152, 15], [0.0059533976604853696, 8], [0.019757127107049986, 2], [0.02157551324501777, 2], [0.022284451410117118, 3], [0.04403807117690641, 2], [0.03412494264501908, 2], [0.03548490028419529, 2], [0.056297047061147326, 3], [0.10056659862604163, 7], [0.07780306541284752, 4], [0.01686419330641668, 2], [0.01943588425154578, 2], [0.020326556702641753, 2], [0.020097420484594546, 2], [0.018780430867357808, 3], [0.010904134015798189, 4], [0.11313608767565092, 6], [0.022020249702455436, 10], [0.1153605290875779, 4], [0.38170638756638264, 18], [0.09942697260104597, 4], [0.025183608577693896, 6], [0.0002981108778163548, 1], [0.0392397098161905, 8], [0.5800477218335152, 19], [0.4485238889739999, 16], [0.3173068428752222, 20], [0.0011761564020718648, 2], [1.0, 43], [0.7746979294081927, 22], [0.4808106374197776, 21], [0.005513950134198274, 3], [0.018149297525326114, 6], [0.1573248903130227, 8], [0.4135557659104127, 13], [0.6045297286136223, 22], [0.49731319857259565, 18], [0.5767348799698256, 24], [0.040558226875602135, 10], [0.5608913901302097, 21], [0.6146755333423075, 20], [0.51426599849222, 20], [0.5376356579035267, 18], [0.6384950651753929, 22], [0.5084159444985893, 18], [0.4953621970562452, 17], [0.5263945292137611, 24], [0.524466648524202, 23], [0.5184362655469649, 25], [0.4626492585964486, 15], [0.483199417089809, 21], [0.00780077704428849, 6], [0.003669133510119026, 2], [0.0007251568919160561, 1], [0.006907170340873178, 3], [0.005835403842856946, 2], [0.05604732320175966, 9], [0.012769330657808985, 3], [0.00601974575241569, 4], [0.0011193064023982656, 1], [0.002527554069235028, 1], [0.0016511464096730436, 1], [0.002404315502196167, 1], [0.08041278670337282, 13], [0.07110336505491692, 14], [0.22492191585198343, 6], [0.0017896406744342629, 1], [0.005570245395978594, 1], [0.030788053316574332, 2], [0.024295477027958496, 3], [0.005114756248684424, 2], [0.1275818122909468, 6], [0.05419275341235388, 4], [0.002365468119727195, 1], [0.0020982126515290255, 2], [0.0005085189687026225, 1], [0.02754939735832128, 3], [0.053403545846292914, 4], [0.06398630297857756, 12], [0.004663929852637134, 5], [0.02707131584421272, 7], [0.016149668647465084, 1], [0.0014501108432495634, 1], [0.052069171538724396, 5], [0.009825012524736167, 3], [0.0005653669280898165, 1], [0.028287226677084252, 2], [0.0025235419766635706, 2], [0.0007256544478019893, 1], [0.009586728923266185, 4], [0.03725963560659005, 4], [0.0011964134521663269, 1], [0.043250559493766515, 5], [0.0012026254671697182, 1], [0.0022473490727107207, 1], [0.0015291935133674253, 1], [0.0052347864331388945, 2], [0.0024073098923437994, 1], [0.0031399745638010556, 1], [0.0031061445952257024, 1], [0.012034734725633477, 2], [0.07431296444338843, 4], [0.01126907594068732, 3], [0.008149300315682029, 2], [0.002288468727529997, 1], [0.0019980137938721706, 1], [0.002619660038754836, 1], [0.008250955576025827, 2], [0.018020755655145146, 3], [0.09917137953174263, 6], [0.006174753827283636, 6], [0.018908393296703227, 3], [0.4059406377086149, 16], [0.057369479266195234, 2], [0.029089269741988853, 4], [0.03913678669493343, 6], [0.8043472277204046, 24], [0.4333120958717188, 10], [0.43500074349288875, 25], [0.001475686067348386, 2], [0.00014409398652398878, 1], [0.7746979294081927, 22], [1.0, 40], [0.5359050215970828, 16], [0.0008786425847990447, 3], [0.1717588832937719, 7], [0.38854544818866094, 8], [0.7405650443491631, 21], [0.5719763107844674, 15], [0.7327263271794349, 25], [0.01661349773248836, 15], [0.7467419102049166, 24], [0.7123672325231798, 15], [0.5584717533887184, 14], [0.6022556710271049, 14], [0.7794429463442949, 21], [0.5915627935556569, 15], [0.5674390267810794, 14], [0.6591272535439028, 25], [0.6489210525763874, 25], [0.6500600972789998, 25], [0.6053155144479013, 17], [0.6519228124591175, 24], [0.007220839546199984, 5], [0.05627206815291577, 4], [0.0047168027292639235, 5], [0.006584794788076274, 3], [0.006424350085433042, 1], [0.03831010946619976, 2], [0.04401738505425326, 6], [0.03858275610941801, 5], [0.12830417634702623, 11], [0.0048509542848665065, 2], [0.04072531757872615, 10], [0.002135771711138655, 3], [0.002549745378345973, 1], [0.00020052478888964197, 1], [0.0004709107475091876, 1], [0.07609619232569965, 9], [0.03767910784656636, 11], [0.2816264496832031, 4], [0.0019381248885214453, 1], [0.050171902804727914, 2], [0.04408374865328258, 3], [0.011414889562135318, 2], [0.1831302267668988, 4], [0.075057297331641, 4], [0.004131401501585832, 1], [0.036643728075818886, 4], [0.0012735178566126947, 1], [0.0003225690976420435, 1], [0.03781781576863265, 3], [0.011001037474665212, 2], [0.034811348479296685, 12], [0.007090789483853524, 6], [0.014051083593867732, 3], [0.0009105051601250171, 1], [0.07558367956100656, 7], [0.0024229756631842427, 1], [0.030102898925255923, 2], [0.0035599437730328264, 2], [0.0009683018366295808, 2], [0.005784936034075776, 1], [0.00481561807356803, 1], [0.04544282890755263, 5], [0.00014746487459311007, 1], [0.0005913200955358729, 1], [0.02104454279757568, 7], [0.003990511136093737, 5], [0.66509105228917, 20], [0.07084936314917084, 2], [0.005466879411748298, 3], [0.043364627935044205, 10], [0.6760069588425375, 21], [0.896975605424052, 14], [0.4458732434665633, 17], [0.01329918467947194, 3], [0.0010098228177170816, 3], [0.0006601225077538208, 1], [0.0008089673399791542, 1], [0.0006502385752357062, 1], [0.0009591076845570946, 2], [0.4808106374197776, 21], [0.5359050215970828, 16], [1.0, 46], [0.00013860794913674016, 1], [0.0023503611242680317, 3], [0.017351070241431784, 7], [0.8963096270912201, 13], [0.9070883207606866, 22], [0.9414108399469251, 19], [0.8601258735913946, 22], [0.003293607520865014, 9], [0.7641798373838772, 21], [0.9037640688926135, 28], [0.9623411842033343, 27], [0.974893212632008, 25], [0.8774108036446048, 23], [0.9403129523510086, 20], [0.9324540882831643, 18], [0.8563910827059005, 20], [0.8654978713556449, 25], [0.8526725422594769, 23], [0.8672970362375451, 15], [0.7534967783900383, 23], [0.012916642339510748, 13], [0.024999412115518895, 12], [0.0033197873370314646, 7], [0.0023598381607388245, 4], [0.0018110715447547208, 3], [0.0013700479642903397, 2], [0.006948026595124666, 11], [0.006627754459994052, 11], [0.00034112016503242727, 1], [0.05808919510694962, 14], [0.030450027928873028, 6], [0.01610112605493746, 6], [0.016245052299085662, 6], [0.014318785831794864, 10], [0.011444069620016692, 10], [0.003653886279145451, 5], [0.0056932471577688035, 7], [0.0037187709336517698, 6], [0.005969850919031922, 6], [0.004240278316967024, 6], [0.0043982006299785655, 6], [0.0016712480763170464, 2], [0.0011562642251994628, 4], [0.03339073064906708, 13], [0.030245184309627166, 9], [0.016550847055602343, 2], [0.0007410506314901752, 2], [0.004079468825978652, 1], [0.002372155333658704, 1], [0.0014495683401846615, 2], [0.0183309625495068, 4], [0.005188309243823991, 2], [0.00015289715681271175, 1], [0.01107163288836354, 9], [0.002662543027776359, 2], [0.04371569947390398, 4], [0.011511876548123483, 13], [0.010140520675356382, 5], [0.014820274764330567, 2], [0.0013548840078011967, 1], [0.0010467369179248426, 1], [0.0160368083876215, 9], [0.009529471522585408, 8], [0.008014205537949615, 5], [0.009846232885556087, 2], [0.005573521868421809, 3], [0.00011414294547612265, 1], [0.002401667914862534, 6], [0.0008406629501247175, 2], [5.08439531198571e-05, 1], [9.72027230594894e-05, 1], [0.003095616709458623, 5], [0.0008733064074341988, 3], [0.013157945063149563, 2], [0.042599118853282325, 3], [0.06033636526714329, 4], [0.0048968846247332215, 1], [0.06405821191514825, 4], [0.07662634472754237, 3], [0.020016475451650268, 2], [0.007544930216943077, 1], [0.0007845925912899859, 2], [0.0097269646850359, 1], [0.012237653216959892, 2], [0.01893436400084559, 3], [0.0115434732502578, 3], [0.002012737429080792, 1], [0.004103717379576695, 2], [0.00986772390505048, 4], [0.0020568688649621625, 1], [0.019152869609908835, 3], [0.0029878989261543937, 2], [0.02296479361400601, 9], [0.00039364465444558487, 1], [0.06986983777559728, 18], [0.002232695944708923, 4], [0.002791860327135625, 1], [0.042969916213793716, 7], [0.00014459470330678673, 1], [0.0005088158165598561, 2], [0.000687481016999059, 2], [0.04713817328898086, 17], [0.15875228343558762, 10], [0.16057218817880758, 10], [0.17265541573902127, 11], [0.1428399036638838, 9], [0.005513950134198274, 3], [0.00013860794913674016, 1], [1.0, 45], [0.011950101598140066, 10], [0.05477313463798118, 8], [0.0005341774291297368, 2], [0.00014744536142268188, 1], [0.004503355103238155, 3], [9.151970464457896e-05, 1], [0.00034216183961345364, 1], [0.00046124924010044755, 1], [0.00044951070983905345, 1], [0.00020257715140107105, 1], [0.00013952962688051348, 1], [0.00024113764043739161, 1], [0.009228354411234983, 4], [0.0016401615574403532, 7], [0.002333408360637325, 6], [0.026743149775712866, 9], [0.01164466627359746, 2], [0.0015991594525753342, 4], [0.0037689456775603725, 3], [0.0008069348627209169, 2], [0.0026720063045255903, 1], [0.0007310290017013161, 4], [0.009997100698453327, 1], [0.00872479484863174, 2], [0.0008746426117113223, 1], [0.000511003204785571, 1], [0.005674644393234361, 7], [0.5874175823262535, 18], [0.0006839664947076233, 1], [0.0018819838549084514, 2], [0.0024086499995219033, 5], [9.106590821866517e-05, 1], [0.004087926063099374, 7], [0.005691901032074944, 6], [0.0005304221597924453, 3], [0.004618193485620381, 3], [0.0007250881128479458, 5], [0.0038240362981561, 8], [0.004829769286043489, 4], [0.004499134692494162, 3], [0.002759543039115335, 7], [0.0036316998623170246, 8], [0.05633869987590883, 13], [0.06625563425324443, 13], [0.00010686292633445415, 1], [0.017960900227330292, 3], [0.04939287877197562, 8], [0.08352749959265457, 3], [0.00014742694535641715, 1], [0.006788230404504523, 3], [0.00017403997362824, 1], [0.0004836733796732545, 2], [0.04362739694978785, 7], [0.006659450360981843, 5], [0.00047499439373142817, 2], [0.045290601355912834, 11], [0.018199646205964776, 7], [0.028597314161327922, 9], [0.010281559435755233, 4], [0.0005352015001673031, 1], [0.01971601457714733, 5], [0.00018851079407627977, 1], [0.08171107310082915, 21], [0.029509793034788664, 7], [0.08096843634401947, 11], [0.01230225873971615, 3], [0.0028592907684475864, 3], [0.000705535034193587, 3], [0.02711258349312493, 8], [0.17581641893029246, 14], [0.001527268319641317, 5], [0.1405577005918383, 5], [0.0009166569995982953, 2], [0.009559171026588298, 6], [0.013481712819154796, 5], [0.021368804954253615, 7], [0.0015354298747379226, 1], [0.04401457066348426, 12], [0.010227055999553793, 10], [0.07507276547873777, 13], [0.02926724665280256, 9], [0.013347565755229026, 3], [0.008773776036596565, 2], [0.00907128708066628, 2], [0.005876213432450797, 2], [0.010248151654690047, 2], [0.009980021565375377, 2], [0.015274722110861413, 4], [0.00720008516031902, 2], [0.0008757435968098062, 2], [0.00845383734622028, 1], [0.012918233832183894, 2], [0.012074042591501364, 3], [0.013372422857099425, 2], [0.0007131591844600223, 3], [0.040161401646893684, 11], [0.028892270519706133, 11], [0.0040853308091263075, 4], [0.026975510091340707, 15], [0.003052631663832501, 1], [0.0001518984364842586, 1], [0.00016227296501739415, 1], [0.002887191045250667, 5], [0.007337874277382393, 7], [0.043631303268543295, 7], [0.008171944710159256, 7], [0.006331228693918364, 11], [0.00015497114783623021, 1], [0.0004490898471465149, 2], [0.0005047223134570727, 3], [0.00044989829071190334, 2], [0.018149297525326114, 6], [0.0008786425847990447, 3], [0.0023503611242680317, 3], [0.011950101598140066, 10], [1.0, 66], [0.018298058123024614, 11], [0.05470697707105868, 6], [0.01273821254275777, 7], [0.02106994908018453, 5], [0.0019828659052446066, 5], [0.057944033722228734, 31], [0.0027147453828233383, 9], [0.027489142564690847, 8], [0.029991809581934196, 5], [0.015810578725966234, 6], [0.012546631319518152, 8], [0.012333495913028602, 4], [0.014358618397942696, 4], [0.002823191585486429, 8], [0.003549510741444848, 11], [0.002788601649485342, 8], [0.001963069297672834, 4], [0.003465860019412151, 7], [0.0032995349376315295, 7], [0.0014190187431278002, 6], [0.03862276988402383, 16], [0.0035926193295685704, 6], [0.005939235644462146, 5], [0.0014926077559743415, 3], [0.0035026178721272736, 9], [0.0027063618810989516, 10], [0.001979293516512584, 2], [0.01771655663025161, 12], [0.012884373028243133, 3], [0.0029789149816931994, 4], [0.0036596768068566377, 3], [0.008566836909536572, 8], [0.0011815293522303963, 2], [0.028788029315723614, 4], [0.002472623549685157, 6], [0.02771697893134385, 8], [0.020787192809675607, 7], [0.0022259951758205336, 6], [0.0017838923718617701, 3], [0.0018097687914850253, 5], [0.0011412833242307266, 2], [0.009561861464259776, 11], [0.015396936031453734, 12], [0.00018908101574454427, 1], [0.00024376432395188392, 2], [0.0001571270677947029, 1], [0.0023336411394963234, 2], [0.00023675396980489866, 1], [0.007674152063764952, 6], [0.0006677452262033285, 1], [0.0004138398326976174, 2], [0.01705319394105965, 2], [0.02518513298384009, 18], [0.004942836510410456, 7], [0.012337658514621052, 6], [0.000626611432481046, 3], [0.0027294319579167815, 5], [0.0007383518716050359, 1], [0.00015666170499274078, 1], [0.0015152179978423397, 4], [7.073150285629683e-05, 1], [0.002517007879098467, 2], [0.0046951388622044924, 4], [0.03973174515467047, 4], [0.013190131406209626, 2], [0.019459932116184065, 2], [0.015485553720029884, 2], [0.0007855890218434461, 1], [0.008765422928682761, 2], [0.0055677150946531325, 4], [0.01567168166409329, 6], [0.13757815486494962, 18], [0.020819732869084385, 2], [0.02474550869216622, 6], [0.5630706521897987, 11], [0.10370865668362876, 11], [0.03999446974081995, 7], [0.04309027359903548, 9], [0.027103812800006934, 12], [0.0027861346167002473, 2], [0.1573248903130227, 8], [0.1717588832937719, 7], [0.017351070241431784, 7], [0.05477313463798118, 8], [0.018298058123024614, 11], [1.0, 57], [0.015041685695998895, 4], [0.09959417429216678, 11], [0.013575972704590341, 7], [0.07360959497456566, 16], [0.02524228832401061, 18], [0.07730435152682306, 15], [0.12380851133710481, 7], [0.03462939270801364, 8], [0.0526612267738756, 7], [0.1209957215845499, 11], [0.01987057818667825, 8], [0.011246678040099038, 6], [0.037480245124947714, 15], [0.031251470357794714, 15], [0.03330054991398161, 15], [0.012629807518321934, 9], [0.028870186025323777, 14], [0.05199205078326545, 5], [0.00020725385661061132, 1], [0.003136199248490238, 1], [0.1420725165133882, 7], [0.01219151723262968, 5], [0.011269376183956918, 5], [0.0034480898988685734, 1], [0.07133061283590235, 11], [0.07292420903730668, 11], [0.004605410781653957, 2], [0.07075307851934969, 10], [0.0006190041130333815, 1], [0.016873737479565134, 4], [0.018635659618236884, 4], [0.03309082812571389, 9], [0.030862513244955782, 6], [0.009651797369672532, 4], [0.010734308539917258, 4], [0.015017810699389691, 6], [0.010622576131549093, 6], [0.003037089974879912, 2], [0.003326702912372865, 2], [0.000624882037830874, 1], [0.0014703361585723359, 1], [0.3868935163639903, 21], [0.21501365557792362, 22], [0.101953911963527, 4], [0.014776084602451884, 3], [0.10587519255401223, 3], [0.2744330012375872, 4], [0.007504527478081813, 1], [0.007428299620503219, 2], [0.00368623504549515, 2], [0.14341700241743927, 3], [0.06553979249569547, 5], [0.0007979170730360665, 1], [0.02080654045145495, 3], [0.06688721891348379, 9], [0.07076814046855412, 2], [0.00038384636992925387, 1], [0.013049191628799068, 2], [0.015073531487155269, 2], [0.24922961643077501, 17], [0.15072784309403164, 3], [0.199664823675561, 5], [0.029730651023019788, 2], [0.009286815402292542, 3], [0.029854441726565335, 2], [0.0033085439719520806, 1], [0.03185344383226311, 5], [0.0028345132880177788, 2], [0.001153097240826598, 1], [0.012561231015541643, 7], [0.042560001154847905, 3], [0.00313722221881542, 2], [0.036589928563197024, 2], [0.032963799076938756, 3], [0.05319720467691086, 5], [0.007758924239174444, 1], [0.06750862263503107, 7], [0.01052221378584088, 7], [0.652130877515409, 21], [0.08082282185792063, 2], [0.005357067496416479, 3], [0.06334113783729538, 10], [0.4759330673226888, 11], [0.9932582834441149, 33], [0.31971299509702494, 10], [0.0018537216444419152, 2], [0.0015210040267716566, 4], [0.0001291885685307575, 1], [0.4135557659104127, 13], [0.38854544818866094, 8], [0.8963096270912201, 13], [0.0005341774291297368, 2], [0.05470697707105868, 6], [0.015041685695998895, 4], [1.0, 33], [0.7738154029203363, 14], [0.8080985022437858, 12], [0.6829754083852418, 10], [0.0030293712484971373, 6], [0.5660815511299122, 10], [0.8299641128943893, 19], [0.8868502320490921, 20], [0.8950994346329642, 16], [0.7444436980425915, 13], [0.7982062223235955, 13], [0.7959563802711728, 11], [0.6773097061593552, 10], [0.6826755908953673, 15], [0.6702339135808503, 10], [0.7003047005694233, 6], [0.5487891719683952, 12], [0.07425253885973077, 11], [0.005077319395963126, 9], [0.003167337253660638, 4], [0.0766325404469888, 2], [0.0736584366802906, 3], [0.019260770517696542, 4], [0.017504122685589023, 4], [0.023716098969376417, 9], [0.0002850580399213345, 1], [0.000892922800605313, 2], [0.0005615218411471734, 1], [0.01697642154404204, 7], [0.0022544170686873122, 5], [0.00036212157793424286, 1], [0.00199435654908225, 2], [0.0037729457414650627, 5], [0.004295429786916825, 5], [0.0305475773577963, 10], [0.024413808367954034, 10], [0.009184530319275795, 1], [0.0004844349645397291, 1], [0.004240357040548474, 3], [0.003930850483779289, 1], [0.0017766682708401104, 1], [0.0002064804686579243, 1], [0.00047299932999454714, 1], [0.012273942453657831, 3], [0.0037890565624887464, 1], [0.004921252215459988, 3], [0.03821200454618725, 3], [0.0448185055317059, 4], [0.03004317275338744, 10], [0.001887675653137606, 4], [0.006857751302727663, 2], [0.019977855920246722, 2], [0.0016012536860183643, 1], [0.06071398423224621, 3], [0.007302300895033556, 4], [0.009066738915769862, 7], [0.05512590333586936, 4], [0.010625886875912044, 2], [0.0005411160728897096, 1], [0.00531842688342545, 6], [0.005783080642084959, 2], [0.0009787719577494058, 1], [0.038488124321124424, 9], [0.0017110803566769432, 2], [0.0003958854222256223, 1], [0.0009835337214635588, 1], [0.002121145413225075, 2], [0.06767676236265686, 6], [0.0011756485703860301, 1], [0.0021005760863382268, 2], [0.0003869595738206295, 1], [0.0008715504745513929, 1], [0.0032631525706295207, 3], [0.006829370252789226, 5], [0.02893330624671981, 7], [0.011217216485359121, 7], [0.001585284730654934, 2], [0.6509433010582998, 23], [0.061408261530107734, 2], [0.015554305919919149, 6], [0.04657617003187001, 8], [0.8420135292492701, 33], [0.7971892861704365, 17], [0.5060245181437208, 26], [0.01087216321751519, 12], [0.004272507650190432, 2], [0.6045297286136223, 22], [0.7405650443491631, 21], [0.9070883207606866, 22], [0.00014744536142268188, 1], [0.01273821254275777, 7], [0.09959417429216678, 11], [0.7738154029203363, 14], [1.0, 72], [0.9400011067393091, 46], [0.9441385033333646, 43], [0.0035687881361678017, 10], [0.8722428914575099, 35], [0.9452605960535461, 39], [0.9006081514741661, 34], [0.9363815191286398, 29], [0.9944110981086376, 69], [0.9483478680919653, 47], [0.9362500131914288, 46], [0.9084650829381998, 42], [0.9102766469874605, 52], [0.9050522513662855, 46], [0.8900917769643969, 31], [0.8245523288080036, 32], [0.007705437462969809, 15], [0.03788608372676452, 10], [0.009090124412868628, 15], [0.004645716150506877, 6], [0.006441885704745728, 6], [0.00024625547748995466, 1], [0.023142806181755054, 17], [0.022009500581069597, 15], [0.12388304622720514, 17], [0.0011612731172971284, 1], [0.009324481778226652, 1], [0.008998105697185852, 1], [0.021527612056832138, 15], [0.028732790211173406, 10], [0.0005261790197372163, 2], [0.005593518278442396, 5], [0.0003835203861597084, 2], [0.0028993805501201396, 6], [0.01873277308298508, 2], [0.01596316155188344, 3], [0.00024288870715187194, 1], [0.00012467903865016918, 1], [0.06689970121855683, 17], [0.04949901377400534, 20], [0.13016331545599624, 5], [0.0012085908366448299, 1], [0.0022462667289476117, 1], [0.021242064209790665, 2], [0.016255266353638925, 4], [0.003603622802270704, 3], [0.07762092207731093, 5], [0.03774959950650695, 5], [0.0015280834333372569, 1], [0.02232444705250089, 13], [0.00033926047723555595, 1], [0.01910644862981957, 4], [0.03129117924400375, 3], [0.025338088600625096, 15], [0.003176234545645459, 8], [0.020516351402520352, 3], [0.0018012430827600778, 2], [0.006118909631085401, 5], [0.032441164938633395, 6], [0.007511853303689218, 4], [0.00010762114806085754, 1], [0.016981553561694167, 3], [0.0015576018823027454, 2], [0.002210126443145651, 6], [0.008333890489527492, 7], [0.00046005505016307146, 1], [0.0018189246683110586, 2], [0.0004537488222312789, 1], [0.050112188420674886, 5], [0.0004575401543376304, 2], [0.031697461587076224, 5], [0.005424653616812808, 5], [0.6076991489213786, 19], [0.05647771789169492, 2], [0.003613744484590002, 3], [0.03675636063677046, 7], [0.7463138993587651, 24], [0.8049674849658616, 14], [0.5008772973640313, 19], [0.011203252666245878, 8], [0.0043166368936425606, 1], [0.49731319857259565, 18], [0.5719763107844674, 15], [0.9414108399469251, 19], [0.02106994908018453, 5], [0.013575972704590341, 7], [0.8080985022437858, 12], [0.9400011067393091, 46], [1.0, 49], [0.9113779966085503, 35], [0.004599898597343026, 7], [0.8320800417423494, 26], [0.8557982561458889, 29], [0.9232250695522012, 26], [0.9356852340951736, 26], [0.9073634898154832, 48], [0.995317292448355, 42], [0.9975072420063641, 46], [0.9207582826706713, 34], [0.9394840238697039, 41], [0.9231715502123233, 38], [0.9251041076428814, 27], [0.8369277497463926, 25], [0.009580675006898404, 12], [0.04186367856976139, 8], [0.007955722870326398, 11], [0.0026850816095956844, 2], [0.003594888733702625, 2], [0.00029634964319224556, 1], [0.020239919251811435, 12], [0.020021918081142166, 12], [0.11632204710563963, 12], [0.0027725494849998554, 2], [0.002635684500509727, 2], [0.010094511258488016, 10], [0.027395449925042427, 7], [0.0005148460156805492, 1], [0.0057903259093600055, 4], [0.00022056825563079724, 1], [0.004301774210808415, 5], [0.016966586999522113, 2], [0.01479803522602944, 3], [0.03517353654388164, 13], [0.04090533415224805, 15], [0.008193672576698213, 2], [0.0005384750894438463, 1], [0.003104131518751829, 1], [0.0010122616231509646, 1], [0.0002694926663508183, 1], [0.000424801347989434, 1], [0.009589256060502387, 2], [0.0026788760200147956, 2], [0.01700004136378831, 8], [0.0015258405069180927, 3], [0.03528322290247131, 3], [0.02667316725358254, 11], [0.0035826023315290436, 5], [0.020086614320366514, 2], [0.0032196806551611505, 2], [0.007721702432947349, 4], [0.0016785034342207906, 3], [0.009057391511289111, 4], [0.00025640740572540125, 1], [0.010191761663924905, 2], [0.0004331370311234728, 1], [0.0019006830494641097, 3], [0.006217251112858462, 6], [0.0007111027168279183, 1], [0.0010668458433127643, 1], [0.0003862178465716639, 1], [0.0028402681909919765, 2], [0.0008768839784626263, 2], [0.0005077696302166955, 1], [0.0012510874458096905, 1], [0.002706064983189455, 2], [0.05149937302676874, 6], [0.0014954638920822898, 1], [0.002678096156607413, 2], [0.0004963211795046346, 1], [0.0011178660221692392, 1], [0.0037281646928297107, 3], [0.006807120920937916, 5], [0.03250273639637616, 10], [0.01599927524589099, 8], [0.002017911404215749, 2], [0.5714764780927583, 21], [0.05518986815396287, 3], [0.012637020064679401, 6], [0.0416383844793808, 10], [0.8965851688684018, 49], [0.6971575322640161, 12], [0.5721009728408508, 37], [0.011953437487995685, 14], [0.0006287531058035628, 1], [0.0001839466159806071, 1], [0.5767348799698256, 24], [0.7327263271794349, 25], [0.8601258735913946, 22], [0.0019828659052446066, 5], [0.07360959497456566, 16], [0.6829754083852418, 10], [0.9441385033333646, 43], [0.9113779966085503, 35], [1.0, 85], [0.006444744223256808, 18], [0.9352755899262079, 59], [0.8509696328357519, 24], [0.8349855732585967, 19], [0.8687617879906963, 20], [0.9324614264113015, 46], [0.9225374464047382, 34], [0.9128556844979023, 33], [0.9850697613876546, 70], [0.9748103725611238, 65], [0.9828222994285938, 73], [0.9608636317106162, 49], [0.9123740325736371, 52], [0.005021334395746942, 9], [0.04328962739442617, 6], [0.02862391481367022, 18], [0.001466185454669519, 2], [0.002139813993667054, 1], [0.00232740853208565, 2], [0.014338852247580094, 15], [0.010195606127869664, 13], [0.0002640118788586339, 1], [0.18225408363940324, 18], [0.0011386881532267864, 1], [0.0001943232454233891, 1], [0.00015904406496371448, 1], [0.00675703669831969, 7], [0.016901003779223354, 5], [0.0013011547432173216, 2], [0.001747965204443268, 3], [8.035164101568952e-05, 1], [0.006279075717131612, 8], [0.001836790556671297, 4], [0.0006996509103575553, 3], [0.061669872535823615, 23], [0.07320290281702402, 27], [0.10269885809881901, 5], [0.00019616311948038076, 1], [0.0007122975877855243, 1], [0.0022973644439990295, 1], [0.017702236341128122, 2], [0.01581473933834885, 4], [0.004269053129277965, 3], [0.07691875042014486, 5], [0.02738262462581359, 5], [0.0014983645765719049, 1], [0.019390320912912165, 8], [0.00043155055557953686, 1], [0.0005147836106825928, 1], [0.013707046385252318, 3], [0.028853788487893585, 3], [0.02564622125543614, 13], [0.004009685475384059, 8], [0.02479608576504312, 4], [0.001841463147867013, 2], [0.00045989782231789706, 3], [0.021294738556547507, 6], [0.00804477260666153, 4], [0.00015518012913508065, 1], [0.011803103790890645, 3], [0.001324753248891383, 2], [0.0027835257631809458, 3], [0.0024755448821427175, 3], [0.00035438681116158397, 1], [0.00038864529247779303, 1], [0.00014069675472033757, 1], [0.0038984881095892186, 3], [0.002078720093069269, 3], [0.07521910915424485, 4], [0.041420121381009554, 4], [0.042613612317231646, 4], [0.029393679758551946, 3], [0.04811246504064735, 3], [0.04732570620201412, 3], [0.10274687242799874, 5], [0.09341229835040049, 5], [0.010110623520473748, 4], [0.03321761366048539, 2], [0.0653118645334043, 3], [0.06139734009106189, 4], [0.07301952711955365, 3], [0.0009878996634264578, 3], [0.004403262101749288, 2], [0.20337813822351672, 19], [0.062487592063926845, 7], [0.028771168011141067, 7], [0.015465395953026848, 21], [0.01581018989307706, 2], [0.04422247933369976, 4], [0.006145335906713064, 2], [0.01451214386542539, 13], [0.010243645495523352, 25], [0.005615796079540945, 7], [0.014297193271004864, 21], [0.018905731792470102, 15], [4.3902343314059955e-05, 1], [3.7991636668968735e-05, 1], [0.00017714672209434532, 2], [0.040558226875602135, 10], [0.01661349773248836, 15], [0.003293607520865014, 9], [0.004503355103238155, 3], [0.057944033722228734, 31], [0.02524228832401061, 18], [0.0030293712484971373, 6], [0.0035687881361678017, 10], [0.004599898597343026, 7], [0.006444744223256808, 18], [1.0, 118], [0.013711494889810213, 32], [0.0032851524642738823, 9], [0.004424030124141476, 11], [0.0022943862003299295, 7], [0.0038591714569741415, 12], [0.004153855262614049, 8], [0.004464531770457191, 8], [0.009747819129256107, 21], [0.008249414943637302, 20], [0.009993029687604094, 22], [0.008250438021594676, 15], [0.014408238131069824, 29], [0.016570048288067095, 11], [0.012598117223228159, 6], [0.035407316544381014, 25], [0.011390403053609726, 7], [0.007671938772299916, 5], [0.008317392628536256, 4], [0.0018262734961563218, 1], [0.05362317674347167, 17], [0.055637528657780405, 18], [8.544392729526483e-05, 1], [0.0012048260401045514, 2], [0.10394902139677997, 20], [0.0034393875528529873, 5], [0.0007810244598898537, 2], [0.0009490675482231752, 2], [0.02254703150653595, 17], [0.004544341027710966, 7], [0.003083710444638721, 6], [0.0070783174622781895, 2], [0.0037440745208052895, 7], [0.006725812937401902, 11], [0.00253623645644178, 4], [0.0009332022606898163, 2], [0.001375503454367576, 3], [0.0007722778329138658, 2], [0.02505382806957085, 23], [0.07259426297081495, 31], [0.04950556355527556, 5], [0.018630768924663473, 2], [0.03489598752448985, 2], [0.03874254570256041, 4], [0.04572527642842376, 3], [0.12410274387160589, 4], [0.0026085367531235803, 1], [0.0005863564378650098, 1], [0.004475266007985015, 3], [0.07971916446514556, 2], [0.0032892217073651935, 1], [0.04773131000266582, 11], [0.016136412006411936, 2], [0.0023398715198902687, 3], [0.10604122756839224, 3], [0.008922076603808959, 16], [0.0011300410175280353, 9], [0.0014770807946401826, 5], [0.00027683606708356736, 2], [0.0027705954199799495, 7], [0.031222762842416714, 3], [0.01551951347660607, 1], [0.002502937744957565, 2], [0.0007319350158746077, 3], [0.0005270119392198691, 4], [0.004160508007713025, 2], [0.08080468626921994, 3], [0.00025988672930554003, 1], [0.0663460024179697, 3], [0.15068343708487614, 5], [0.0014636617538366383, 2], [0.0024710004403069264, 2], [0.004717500425204223, 3], [0.0001960607138910452, 1], [0.0007611473807255395, 1], [0.000627899679455808, 1], [0.007619242445467781, 4], [0.05178589866577296, 5], [0.0033992209805327723, 3], [0.007119975030319096, 4], [0.00248459246193105, 3], [0.0006509986828794137, 1], [0.0029970884948745907, 2], [0.006104828377873458, 4], [0.009167736189038576, 4], [0.04188242300260232, 16], [0.02826512654930173, 9], [0.005745346303961563, 4], [0.4611869659901674, 18], [0.05418773078955093, 3], [0.014277779359114933, 8], [0.04605972588270846, 13], [0.9753498863020421, 84], [0.5805879448992385, 12], [0.6140346125285668, 57], [0.007011477479210658, 14], [0.0006359860618165683, 2], [0.5608913901302097, 21], [0.7467419102049166, 24], [0.7641798373838772, 21], [9.151970464457896e-05, 1], [0.0027147453828233383, 9], [0.07730435152682306, 15], [0.5660815511299122, 10], [0.8722428914575099, 35], [0.8320800417423494, 26], [0.9352755899262079, 59], [0.013711494889810213, 32], [1.0, 113], [0.7611844227913049, 22], [0.7347899407024437, 19], [0.7708539655987829, 18], [0.8651091150398091, 37], [0.845550902643604, 27], [0.8352306127688458, 26], [0.9249897820680306, 61], [0.9222123448774304, 58], [0.9235982049903578, 61], [0.8969912622071751, 43], [0.976208506909709, 92], [0.0060401317768678684, 9], [0.03672905727843496, 7], [0.019067975355701296, 21], [0.0020759193435894753, 4], [0.03923566501409712, 20], [0.033609960140729624, 17], [0.00606200745234444, 2], [8.349157706217078e-05, 1], [0.2596229178762735, 23], [0.0014869043062233005, 1], [0.0018447127680138705, 2], [0.001910754651025184, 2], [0.009336236988763902, 11], [0.004758621353001777, 6], [0.0008847822750449954, 3], [0.0034514891132074476, 5], [0.0001303172735779344, 1], [0.00645822093050123, 9], [0.017428736453765355, 4], [0.015505363506760825, 2], [0.07253467161555568, 37], [0.06495039281321137, 45], [0.11923273736056167, 6], [0.0006618505531315114, 1], [0.0017448006266173465, 1], [0.022466445239510684, 3], [0.0070232867321935325, 2], [0.02203114739569096, 5], [0.007728647144635443, 4], [0.1017665223346488, 7], [0.029032798749006508, 6], [0.00195657145890539, 1], [0.036579891522938335, 10], [0.0007583505199632853, 1], [0.001302688567500359, 1], [0.01413713943865387, 3], [0.023377269888168975, 3], [0.028779674544305, 12], [0.004928117013561577, 9], [0.02787377874606952, 4], [0.0008979617719859008, 1], [0.0015111663311204334, 2], [0.01977478686567503, 5], [0.007315438328449783, 3], [0.019810192271744353, 2], [0.001929805382808392, 2], [0.0006136710655687963, 5], [0.0029792101611572906, 4], [0.0002323416281407549, 1], [0.00015680051055230344, 1], [0.0008061383383091081, 1], [0.004534614144447201, 6], [0.00042116604751712907, 1], [0.00037127522110353355, 1], [0.0013128561678728988, 2], [0.07952786275014005, 6], [0.0004437968657145823, 1], [0.0011881114754184777, 2], [0.00041167020836161344, 1], [0.0015802691971698287, 1], [0.0009272063278179762, 1], [0.0023158380883554525, 3], [0.005418703121131172, 4], [0.02751283652196366, 8], [0.01033772279883704, 8], [0.0006877083296611498, 2], [0.691269802377358, 21], [0.0632724978319471, 3], [0.016915317111240488, 6], [0.057237522826139586, 11], [0.7309513871970654, 20], [0.8624927638667467, 22], [0.42325943102048, 19], [0.004746231566342102, 6], [0.0005852060149617447, 3], [0.6146755333423075, 20], [0.7123672325231798, 15], [0.9037640688926135, 28], [0.00034216183961345364, 1], [0.027489142564690847, 8], [0.12380851133710481, 7], [0.8299641128943893, 19], [0.9452605960535461, 39], [0.8557982561458889, 29], [0.8509696328357519, 24], [0.0032851524642738823, 9], [0.7611844227913049, 22], [1.0, 62], [0.9279241954333056, 47], [0.9595885524408313, 43], [0.9519149539452869, 39], [0.8662466869923112, 28], [0.8454795266418706, 27], [0.7986395397742367, 22], [0.7968496509294918, 30], [0.7895128597342054, 24], [0.7783516842422964, 15], [0.6903330009006515, 20], [0.04397318119980953, 20], [0.008261710621601874, 14], [0.015267347768118998, 11], [0.03434572301144769, 5], [0.03589167662570932, 7], [0.0005628124979935698, 1], [0.04163210299478921, 14], [0.038243501985631256, 14], [0.05470919403084141, 15], [0.0010779182776093825, 2], [0.04160498706143725, 4], [0.040281073542247456, 4], [0.04324432572790199, 16], [0.014609797773140152, 10], [0.0009772844983703516, 2], [0.002601887146768074, 5], [0.001601039807308576, 6], [0.003701526252007989, 6], [0.001104440279881497, 3], [0.0004008809315960976, 1], [0.0009519261875319616, 1], [0.0007032371569770416, 3], [0.07462912254091043, 14], [0.04867744180824613, 14], [0.13533567773045405, 5], [0.0002008400310938734, 1], [0.0019800526919533192, 1], [0.003063978855995587, 1], [0.020467404444902, 2], [0.013065675403132656, 4], [0.0019882810285677386, 3], [0.06550497678945129, 5], [0.04206115431474483, 5], [0.0012362152392252823, 1], [0.013765578651878779, 10], [0.00012806780891039157, 1], [0.022107291984304726, 4], [0.03524584936001017, 3], [0.02842282944191421, 18], [0.02251519817276072, 8], [0.013411921343990739, 4], [0.0017129146483228432, 2], [0.008610557703666215, 8], [0.04973993620269476, 7], [0.007494822436846223, 5], [0.002382208071674563, 3], [0.023916454345042, 5], [0.0015257921311260967, 2], [0.0011418381248196302, 4], [0.010065682323320349, 9], [0.0005450513313345102, 1], [0.0004624734892415036, 2], [0.0004999688427652801, 3], [0.007959497486693518, 5], [0.0005040922793645043, 2], [0.05734501542590264, 7], [0.0020795344733281537, 1], [0.00028019714776983, 1], [0.0012896138629281484, 2], [0.03715096409552081, 9], [0.004733709428191487, 7], [0.6551069601027353, 22], [0.06863772616315628, 2], [0.007082691250462914, 4], [0.044415446445729166, 9], [0.6537589703657494, 17], [0.8894127375159064, 23], [0.42457806322407404, 16], [0.005225031648100124, 8], [0.0005592134094322749, 2], [0.51426599849222, 20], [0.5584717533887184, 14], [0.9623411842033343, 27], [0.00046124924010044755, 1], [0.029991809581934196, 5], [0.03462939270801364, 8], [0.8868502320490921, 20], [0.9006081514741661, 34], [0.9232250695522012, 26], [0.8349855732585967, 19], [0.004424030124141476, 11], [0.7347899407024437, 19], [0.9279241954333056, 47], [1.0, 53], [0.9844406002275765, 39], [0.8773054869498866, 34], [0.9252046507005522, 26], [0.9175259531684926, 25], [0.8273839121694083, 19], [0.8379070905378911, 27], [0.823431037562804, 21], [0.8322080094290027, 13], [0.7178162220798506, 17], [0.05452856098139117, 15], [0.00795429575939903, 10], [0.0166494644827081, 7], [0.04737074997446784, 5], [0.048132178813309556, 6], [0.0005615463490005897, 1], [0.04987781487101255, 13], [0.0454282409943878, 12], [0.05782798242454511, 12], [0.0004303973461900819, 2], [0.05007966410072825, 3], [0.04851043875218641, 3], [0.050500587366503376, 15], [0.010358161317682418, 9], [0.0011733633862205809, 2], [0.0031834682531052694, 5], [0.0015872429619821517, 4], [0.003405585372489312, 3], [0.0006025013533831203, 1], [0.0005495741893169517, 1], [0.0014019456316427092, 2], [0.0005748551931079619, 2], [0.03735099391664553, 13], [0.03391024813090513, 13], [0.03389042322507666, 3], [0.0004454620339514838, 1], [0.003980208021195393, 1], [0.00457262721337809, 1], [0.0027717033690489007, 2], [0.00030196763288807863, 1], [0.023573077299828236, 4], [0.010367233440568249, 3], [0.00029051899551840743, 1], [0.01601012575908806, 8], [0.00623299893557882, 4], [0.04217049655135773, 4], [0.03224080681903614, 17], [0.026953594820054216, 7], [0.014040328275677446, 4], [0.001241461819593499, 1], [0.0013758037282516028, 2], [0.01108356448697125, 6], [0.020483912370552228, 8], [0.007599120501794586, 3], [0.0004251471175286938, 1], [0.014364818172697432, 4], [0.0005247753507303723, 2], [0.0012457425836655796, 3], [0.0060161446391237584, 9], [0.0018633733723772024, 2], [0.012907605412617965, 6], [0.0006132574916066991, 2], [0.06003848982907359, 6], [0.000985679668989835, 1], [0.00047700690869775477, 1], [0.0020859057659371426, 2], [0.032758698621583586, 6], [0.0030732405527375555, 4], [0.6765734325084884, 18], [0.06506945153043436, 2], [0.008747440913140433, 4], [0.044693975211727056, 6], [0.698482541284872, 16], [0.9040960082113918, 18], [0.4429954455313881, 17], [0.004096009534150997, 6], [0.0004311988615687551, 1], [0.5376356579035267, 18], [0.6022556710271049, 14], [0.974893212632008, 25], [0.00044951070983905345, 1], [0.015810578725966234, 6], [0.0526612267738756, 7], [0.8950994346329642, 16], [0.9363815191286398, 29], [0.9356852340951736, 26], [0.8687617879906963, 20], [0.0022943862003299295, 7], [0.7708539655987829, 18], [0.9595885524408313, 43], [0.9844406002275765, 39], [0.9999999999999994, 43], [0.9176884117968882, 29], [0.9394653832274841, 25], [0.9281425708906242, 24], [0.8511102212162124, 19], [0.8588885971807211, 25], [0.8459652964447236, 21], [0.8522206009934189, 13], [0.7416670622859031, 17], [0.046432784557072095, 14], [0.006764666981149781, 9], [0.015226082499855931, 5], [0.040865069323637156, 5], [0.04250892916116957, 6], [0.0004771498134388796, 1], [0.04304849308855859, 10], [0.03915960291382253, 10], [0.05680709769080897, 9], [0.00037585713422570054, 1], [0.04844290287391145, 3], [0.04680365134770825, 3], [0.045366902099611146, 10], [0.0074035261027885265, 7], [0.0011338683524547252, 2], [0.0014012176095961725, 3], [0.0015051019236199217, 4], [0.0031796058073165945, 3], [0.001117296525683451, 1], [0.0003801039424022657, 1], [0.04667868122047747, 12], [0.038279948011862706, 12], [0.05389864280461267, 3], [0.0002387426858543849, 1], [0.0007758773030103196, 1], [0.0035496328806856403, 1], [0.007318608815431146, 1], [0.004594526261245356, 2], [0.0003148856195354372, 1], [0.031306725812855825, 3], [0.016411864410886587, 3], [0.0004945787959413834, 1], [0.014676448176067603, 6], [0.00912921463042318, 4], [0.03914406677688857, 3], [0.027313251250188752, 13], [0.022827242709792906, 5], [0.014533311750232467, 2], [0.001279296066754329, 2], [0.005131009018763247, 4], [0.020032172709812453, 5], [0.007925809276885284, 4], [0.014979687387616016, 5], [0.0006902844260956325, 2], [0.0008087022979127222, 2], [0.006353080511695715, 8], [0.0007093028538553828, 1], [0.0004730054314827068, 1], [0.00038347994221797545, 2], [0.006855340958446637, 4], [0.0006023439826045464, 2], [0.00072829765065908, 1], [0.001150149905347515, 1], [0.0029806049722147085, 2], [0.07801713341303264, 6], [0.001374810097959141, 1], [0.0028423160021878906, 2], [0.0007118770550560662, 1], [0.0016033633152696166, 1], [0.004553894722023777, 4], [0.008901752905838388, 5], [0.029945251391413304, 9], [0.016783181890613428, 7], [0.0019410235577816527, 2], [0.64831378873081, 24], [0.060289976526990974, 2], [0.019066521423779192, 6], [0.04975256915476652, 9], [0.8484752572847247, 34], [0.775515170307771, 16], [0.49765652825726114, 28], [0.010467427654695582, 12], [0.003781065464669588, 2], [0.6384950651753929, 22], [0.7794429463442949, 21], [0.8774108036446048, 23], [0.012546631319518152, 8], [0.1209957215845499, 11], [0.7444436980425915, 13], [0.9944110981086376, 69], [0.9073634898154832, 48], [0.9324614264113015, 46], [0.0038591714569741415, 12], [0.8651091150398091, 37], [0.9519149539452869, 39], [0.8773054869498866, 34], [0.9176884117968882, 29], [0.9999999999999966, 80], [0.9175018671686843, 48], [0.903360163095683, 50], [0.8851973502938102, 45], [0.88451455566365, 55], [0.8803821125743873, 49], [0.8560112568755651, 32], [0.8013419302346979, 34], [0.009260258421627594, 16], [0.036997400350402915, 12], [0.009669658634286853, 16], [0.003493127856843652, 6], [0.005297780707634716, 6], [0.004117556048099876, 2], [0.018598846901967496, 21], [0.01793768405648216, 19], [0.11967064297727308, 19], [0.0016007921735569735, 2], [0.00997073631221497, 2], [0.009651080113237193, 2], [0.01771433872314348, 18], [0.030481054423627748, 11], [0.0005581699209454029, 3], [0.0051295530498793734, 5], [0.0003773019311374033, 2], [0.0033618046707565427, 9], [0.019555974680316543, 6], [0.01606884067429175, 4], [0.00021510173833741482, 1], [0.07647763411080956, 16], [0.055580812026557104, 22], [0.16266014868989426, 5], [0.0015785290851178318, 1], [0.0026631891004685027, 1], [0.025470555937760937, 2], [0.02036089211877609, 4], [0.004562540945982812, 3], [0.09992794587764317, 5], [0.04602554128113853, 5], [0.001992321442842121, 1], [0.022835433872259506, 12], [0.00039673312390345414, 1], [0.023452863944571647, 4], [0.03157499427651214, 3], [0.02618309823350622, 16], [0.0033797844771960013, 10], [0.019643898999420425, 3], [0.00187131798906763, 2], [0.005709189030118837, 9], [0.04240191361955959, 9], [0.007555551655475711, 4], [6.67395426586992e-05, 1], [0.024154583545242733, 2], [0.0021399318878243187, 2], [0.0020324203463354708, 6], [0.00928018933749883, 8], [0.00042854999502191357, 1], [0.001848819859420678, 2], [0.0009962252275582525, 2], [0.037027534181693036, 3], [0.03141567160663717, 6], [0.004003950033761881, 4], [0.6043552036337142, 20], [0.053964321148437924, 1], [0.0040533363277023456, 2], [0.035708440553896104, 7], [0.7649860032709415, 24], [0.7966859577584181, 13], [0.5084404473342198, 18], [0.0122677929078722, 9], [0.004075622123667033, 1], [0.5084159444985893, 18], [0.5915627935556569, 15], [0.9403129523510086, 20], [0.012333495913028602, 4], [0.01987057818667825, 8], [0.7982062223235955, 13], [0.9483478680919653, 47], [0.995317292448355, 42], [0.9225374464047382, 34], [0.004153855262614049, 8], [0.845550902643604, 27], [0.8662466869923112, 28], [0.9252046507005522, 26], [0.9394653832274841, 25], [0.9175018671686843, 48], [1.0, 49], [0.9959440763945056, 42], [0.9292240100127073, 35], [0.9465003627710208, 44], [0.9320210377138928, 39], [0.9349091913821012, 27], [0.850817402844601, 26], [0.010549050814252699, 11], [0.03823460564130744, 9], [0.007520104721504909, 10], [0.003929331964169371, 2], [0.005573266100628339, 3], [0.0004731378729453046, 1], [0.0193693642328427, 12], [0.018631881987897978, 10], [0.12154001674811421, 12], [0.019153223008371457, 2], [0.018519704030065212, 2], [0.012819459673217683, 9], [0.03419780669290696, 8], [0.0006290372377731798, 2], [0.0057557300459130985, 4], [0.0003165479528871584, 1], [0.0034848127079394856, 5], [0.02256825295999762, 3], [0.018440624788487247, 2], [0.000442819897349872, 1], [0.0377613253418513, 12], [0.03958395513666824, 15], [0.010270043488002723, 1], [0.0001465929769828378, 1], [0.0030965233322804617, 1], [0.0019866514422613693, 1], [0.000528902787619431, 1], [0.008752033043937478, 2], [0.00423688248854623, 1], [0.018846430839962566, 8], [0.0024107790930365555, 2], [0.035040869247972666, 3], [0.02944725655755576, 9], [0.003056908086860228, 4], [0.021116511063135213, 3], [0.0017234207749020276, 3], [0.005098235125700376, 6], [0.008815847185326965, 3], [0.00146986192207487, 2], [0.005610981542424676, 5], [0.0006039078618544999, 1], [0.0027138858900585504, 2], [0.04407347926278596, 3], [0.00020443287280913188, 1], [0.037205613908455726, 5], [0.00453209705755011, 4], [0.601697116202181, 19], [0.05340306548582882, 1], [0.002888973334263251, 2], [0.03524401860057974, 6], [0.7496768484007726, 24], [0.7918096743171776, 13], [0.5050014989777962, 19], [0.014142468942441618, 9], [0.004676701954288981, 1], [0.4953621970562452, 17], [0.5674390267810794, 14], [0.9324540882831643, 18], [0.014358618397942696, 4], [0.011246678040099038, 6], [0.7959563802711728, 11], [0.9362500131914288, 46], [0.9975072420063641, 46], [0.9128556844979023, 33], [0.004464531770457191, 8], [0.8352306127688458, 26], [0.8454795266418706, 27], [0.9175259531684926, 25], [0.9281425708906242, 24], [0.903360163095683, 50], [0.9959440763945056, 42], [1.0, 50], [0.9253939914075221, 34], [0.9433495766671575, 42], [0.9284922330569042, 38], [0.9294121759856865, 27], [0.8441283172419195, 25], [0.011354791566824235, 12], [0.04257877941189913, 8], [0.008091310355440796, 11], [0.002799655400714506, 2], [0.0036463768678018428, 2], [0.0003978579086981779, 1], [0.021751809515406187, 14], [0.021122231308815454, 11], [0.12500759429999075, 11], [0.00248137063936272, 1], [0.002437018401469839, 1], [0.010901621980501212, 10], [0.028728451681595036, 7], [0.0005206458457239488, 1], [0.00646003444698469, 4], [0.003753254494955211, 6], [0.02465044679009247, 4], [0.020150965371930257, 2], [0.00028592572069745747, 1], [0.035240647662392315, 13], [0.04172808047114822, 15], [0.0025911332351989565, 1], [0.0030112796532182555, 1], [0.0003717682071534169, 1], [0.009240315556596164, 2], [0.00045512637099305554, 1], [0.016241021607748173, 8], [0.0005659769601568018, 2], [0.03449030377628916, 3], [0.028464144416020767, 10], [0.003360787856046029, 5], [0.020837177564105525, 2], [0.0007255216601874955, 1], [0.006819468348648617, 4], [0.0012081485664747961, 3], [0.008913324451007542, 3], [0.008632863486942428, 1], [0.0003790632451489593, 1], [0.002358563231982689, 4], [0.006209083725527417, 5], [0.0007286930874892002, 1], [0.0030914565931732373, 2], [0.0007132215414105701, 1], [0.0005523721714964452, 1], [0.000772216959887446, 1], [0.0408295078816938, 5], [0.0006602677056913536, 1], [0.0008563836431906614, 1], [0.001257536370659549, 2], [0.0029007327848312903, 3], [0.038805255186813686, 11], [0.007305380531072601, 6], [0.0008172762830613271, 1], [0.5402530979682878, 21], [0.04782412362163693, 2], [0.006594960515081105, 5], [0.03299480168854875, 10], [0.8633189332984856, 49], [0.6809680367874502, 12], [0.5802430381650304, 37], [0.01252373385117648, 14], [0.0005716571298357186, 1], [0.5263945292137611, 24], [0.6591272535439028, 25], [0.8563910827059005, 20], [0.00020257715140107105, 1], [0.002823191585486429, 8], [0.037480245124947714, 15], [0.6773097061593552, 10], [0.9084650829381998, 42], [0.9207582826706713, 34], [0.9850697613876546, 70], [0.009747819129256107, 21], [0.9249897820680306, 61], [0.7986395397742367, 22], [0.8273839121694083, 19], [0.8511102212162124, 19], [0.8851973502938102, 45], [0.9292240100127073, 35], [0.9253939914075221, 34], [1.0, 82], [0.9901196310630009, 67], [0.9989072753798693, 81], [0.9810752931503601, 53], [0.9282875964089626, 56], [0.006237457039408202, 9], [0.04070557474004948, 7], [0.038621400398994275, 19], [0.002916203812615412, 3], [0.00236513432530603, 1], [0.0016943692088993785, 1], [0.016242574750719847, 18], [0.011816722713660755, 15], [0.006512475262623839, 2], [0.20371500539275347, 17], [0.0004879252618082492, 1], [0.006661730223420549, 9], [0.012090261567195221, 5], [0.0015756174177670623, 2], [0.0023634449675131795, 4], [0.007190420090551083, 8], [0.0084646213742446, 5], [0.006367031309624978, 2], [0.04663850347413299, 25], [0.07063830099739724, 30], [0.044083628449331155, 4], [0.00030606026765554696, 1], [0.0023418305723389567, 1], [0.007478812381009165, 2], [0.006716224205659256, 3], [0.0019115476193699975, 2], [0.03583555665449088, 4], [0.011440402720621941, 4], [0.0006420457842090555, 1], [0.017971148425555524, 7], [0.00019053545640983666, 1], [0.0007412739587516518, 2], [0.00579095087060221, 3], [0.028856496833763075, 3], [0.026821348996836913, 11], [0.004318906836136513, 7], [0.026243645246822322, 4], [0.0005338041252609093, 1], [0.00026890739538112056, 2], [0.009416992966699855, 6], [0.00837366836015235, 3], [0.009346163511052013, 2], [0.0007582056886293213, 2], [0.002678161303796691, 2], [0.001138770634459495, 3], [0.00041088478431685824, 1], [0.0028843126221772047, 3], [0.003941192991095589, 3], [0.0005346121023576851, 1], [0.00037744514143705924, 1], [0.0015353046315176345, 2], [0.047765213376852564, 7], [0.00045117196415931206, 1], [0.001362660173981764, 2], [0.0005225584466451501, 1], [0.0011769603156673188, 1], [0.001828328596924355, 4], [0.004099409425322855, 6], [0.03455494670089082, 10], [0.01773219055243733, 11], [0.0008405832510296263, 3], [0.5413857546174371, 27], [0.050479888903136955, 4], [0.00674688573060795, 7], [0.038946737667128035, 11], [0.8561152180106023, 51], [0.6843143531862778, 17], [0.57909317549784, 36], [0.01058283661070456, 15], [0.0017687185694771758, 3], [0.00011909867199405673, 1], [0.524466648524202, 23], [0.6489210525763874, 25], [0.8654978713556449, 25], [0.003549510741444848, 11], [0.031251470357794714, 15], [0.6826755908953673, 15], [0.9102766469874605, 52], [0.9394840238697039, 41], [0.9748103725611238, 65], [0.008249414943637302, 20], [0.9222123448774304, 58], [0.7968496509294918, 30], [0.8379070905378911, 27], [0.8588885971807211, 25], [0.88451455566365, 55], [0.9465003627710208, 44], [0.9433495766671575, 42], [0.9901196310630009, 67], [1.0, 94], [0.9911376981944364, 72], [0.9776949172707013, 48], [0.9295011602864819, 54], [0.007652175961044482, 10], [0.0245333653090522, 12], [0.0307605805242275, 18], [0.003832487629522929, 4], [0.0035840589163938326, 3], [0.000773756026349221, 2], [0.0017311944715708869, 1], [0.016516249200239072, 22], [0.012104201415982284, 18], [0.20333086657182933, 24], [0.0003167665699966116, 1], [0.008921342968978641, 3], [0.008611525482840377, 3], [0.007504811343178871, 13], [0.012564189843715143, 8], [0.0021117536277365, 4], [0.0029957631222392637, 5], [0.00029646607267017815, 2], [0.007980376224524821, 10], [0.013301262684449854, 7], [0.010043379061470237, 2], [0.0004881431813506673, 2], [0.0003248798759879069, 2], [0.04435076533361267, 23], [0.06802423009532912, 32], [0.03075646633429548, 5], [0.0070274426367093815, 1], [0.003965155211963004, 2], [0.00020574273025823902, 1], [0.0026768295799112964, 1], [0.0049714559519479715, 3], [0.004574012715270384, 4], [8.031825338967273e-05, 1], [0.002296448359759096, 4], [0.03306897060246328, 7], [0.008154203135924886, 6], [0.0004168233472703723, 1], [0.02254171027122866, 10], [0.0004622621338176702, 2], [0.0005338002783421106, 2], [0.0042989020712495985, 4], [0.03167328967368472, 4], [0.030894265429550885, 17], [0.004608213127362392, 7], [0.025796469064046073, 4], [0.0009654194762753057, 1], [0.0034940090981825777, 2], [0.0012328519978618228, 6], [0.00673683182839067, 8], [0.009072894910546189, 4], [0.00030439694731344553, 2], [0.013086473273414995, 3], [0.0016425755484550592, 3], [0.002139742142308696, 3], [0.001866321958955362, 7], [8.828868467117462e-05, 1], [0.0012509662919911277, 2], [0.0037623721073201757, 3], [0.0032602230184353796, 4], [0.00042561943453368406, 1], [0.0005950164812144785, 1], [0.03686368048622888, 5], [0.0005087562010516949, 1], [0.0006598694517344113, 1], [0.0009972279014523525, 2], [0.002333894714387482, 3], [0.037431839677346625, 10], [0.007153559929764287, 6], [0.0006297360500837462, 1], [0.5364285255116091, 24], [0.045891009391288075, 2], [0.005783957498471588, 5], [0.03210286151039192, 11], [0.8604079453558884, 50], [0.6724740050825185, 12], [0.5797775194220892, 37], [0.013683003189193235, 14], [0.0008431430052751506, 1], [0.00021713666412808127, 1], [0.5184362655469649, 25], [0.6500600972789998, 25], [0.8526725422594769, 23], [0.00013952962688051348, 1], [0.002788601649485342, 8], [0.03330054991398161, 15], [0.6702339135808503, 10], [0.9050522513662855, 46], [0.9231715502123233, 38], [0.9828222994285938, 73], [0.009993029687604094, 22], [0.9235982049903578, 61], [0.7895128597342054, 24], [0.823431037562804, 21], [0.8459652964447236, 21], [0.8803821125743873, 49], [0.9320210377138928, 39], [0.9284922330569042, 38], [0.9989072753798693, 81], [0.9911376981944364, 72], [1.0, 88], [0.9833269644440211, 55], [0.9307245289018314, 57], [0.0068538769271734796, 10], [0.04261001920345955, 6], [0.039105194101706826, 20], [0.003105912123022258, 3], [0.0027147050511408095, 1], [0.008940100073677999, 4], [0.017669794237607728, 18], [0.013295953870693595, 16], [0.006035374080486708, 2], [0.20235003448562544, 18], [0.0005337690124505558, 2], [0.00792230481479735, 11], [0.02038886059018932, 7], [0.001813452720119308, 3], [0.002639526001029236, 4], [0.007646879454152594, 8], [0.01041828670922557, 5], [0.007556154631441026, 3], [0.04475719591989892, 25], [0.06864908363137463, 30], [0.03643049252258748, 4], [0.00024401640551521608, 1], [0.0022873287391689447, 1], [0.006115697180732896, 2], [0.005425801277913351, 3], [0.001446500016362333, 2], [0.030501945079011175, 4], [0.009560555376124952, 4], [0.0005240147912740286, 1], [0.02381426066150231, 9], [0.00014681332152572781, 1], [0.0006212192804646839, 2], [0.004851623531567849, 3], [0.028488459266357652, 3], [0.031277411566755876, 13], [0.004305762294687494, 6], [0.02637001168024004, 4], [0.00035978143677749963, 1], [0.000985745768790445, 5], [0.00901003576546339, 7], [0.00832116740070797, 3], [0.006724996888424432, 2], [0.0005791699039000111, 2], [0.0027295502197703467, 2], [0.0012601785070781553, 5], [0.0004034451895576494, 1], [0.0028659464666977367, 3], [0.003902911013387605, 3], [0.028834981186789472, 3], [0.00014464579329809417, 1], [0.0005800158481665128, 1], [0.02998264018544258, 9], [0.006031103781943743, 4], [0.5370031716550774, 15], [0.04655861858270799, 1], [0.0009234429522880376, 2], [0.029194550754218954, 5], [0.8300370907898978, 36], [0.6967340962128333, 7], [0.5635588661140523, 26], [0.008036983898065493, 9], [0.001111901792096843, 1], [0.4626492585964486, 15], [0.6053155144479013, 17], [0.8672970362375451, 15], [0.001963069297672834, 4], [0.012629807518321934, 9], [0.7003047005694233, 6], [0.8900917769643969, 31], [0.9251041076428814, 27], [0.9608636317106162, 49], [0.008250438021594676, 15], [0.8969912622071751, 43], [0.7783516842422964, 15], [0.8322080094290027, 13], [0.8522206009934189, 13], [0.8560112568755651, 32], [0.9349091913821012, 27], [0.9294121759856865, 27], [0.9810752931503601, 53], [0.9776949172707013, 48], [0.9833269644440211, 55], [1.0, 55], [0.9212246849388486, 41], [0.0031681140449863064, 5], [0.029989200167041336, 4], [0.03485806906847355, 16], [0.002732235407677882, 3], [0.0028166969007038804, 1], [0.00195964707843927, 1], [0.015078372347789588, 12], [0.010516294687210749, 10], [0.006781552085745476, 1], [0.188218892856505, 11], [0.000113973513497417, 1], [0.0061949325248371965, 6], [0.01664706213943831, 4], [0.001288259196733961, 2], [0.00253807053502134, 3], [0.005728391762963188, 7], [0.0019013916163734045, 4], [0.0005090842284250595, 1], [0.03106024907262832, 16], [0.044798286026214995, 20], [0.009696854894270624, 2], [0.0010621664195612913, 1], [0.001085173929987277, 2], [0.012595058910778395, 2], [0.0023920569340033474, 2], [0.00014997422675210484, 1], [0.025600691864268575, 9], [0.0004986683415853897, 1], [0.0013118168342909292, 2], [0.022287444835818924, 2], [0.02445141076628298, 9], [0.002571588153407742, 3], [0.02517421773392762, 3], [0.0005853111415666565, 3], [0.00127970275727569, 4], [0.005681012681537781, 2], [0.0006994830768493508, 1], [0.00011196087843515702, 1], [0.0024171274347191967, 2], [0.00042417025397102767, 1], [0.002469763900585462, 2], [0.0028816112771112476, 3], [0.0005961644717473801, 1], [0.0007875245702194445, 1], [0.0022246099543325806, 2], [0.026567547810561126, 4], [0.0009413527110637727, 1], [0.002087951550220768, 2], [0.0005827230227813027, 1], [0.0013124692122812932, 1], [0.0024976817874230294, 3], [0.0029934046692880437, 3], [0.0398332830070199, 13], [0.020556135862225575, 9], [0.0013610782490463354, 2], [0.4191037457257604, 20], [0.03910805772935609, 2], [0.004636187423730531, 5], [0.030502389200618908, 12], [0.9317290919148558, 78], [0.5498222491882377, 13], [0.6179577693709986, 55], [0.005016652307959818, 10], [0.0008184696657350032, 2], [0.483199417089809, 21], [0.6519228124591175, 24], [0.7534967783900383, 23], [0.00024113764043739161, 1], [0.003465860019412151, 7], [0.028870186025323777, 14], [0.5487891719683952, 12], [0.8245523288080036, 32], [0.8369277497463926, 25], [0.9123740325736371, 52], [0.014408238131069824, 29], [0.976208506909709, 92], [0.6903330009006515, 20], [0.7178162220798506, 17], [0.7416670622859031, 17], [0.8013419302346979, 34], [0.850817402844601, 26], [0.8441283172419195, 25], [0.9282875964089626, 56], [0.9295011602864819, 54], [0.9307245289018314, 57], [0.9212246849388486, 41], [1.0, 101], [0.006266692013266459, 8], [0.04396244419342662, 7], [0.02007959217120453, 17], [0.0018963481718301239, 5], [0.037208440036181234, 17], [0.031766224276156614, 15], [0.005660245409874705, 3], [8.325699611055228e-05, 1], [0.28778543803739703, 20], [0.0004763610868651247, 1], [0.0023032063624700873, 2], [0.0023715199521180583, 2], [0.010332904307179192, 9], [0.005134382802425483, 6], [0.0002780669575866748, 1], [0.003814338413078803, 5], [0.00013924089428747123, 1], [0.005081688289842749, 6], [0.019063188042600765, 4], [0.017171184271995543, 2], [0.049076934209698615, 34], [0.04474656661838183, 42], [0.03640356889093336, 4], [0.00015387539525127668, 1], [0.0009022896986470351, 1], [0.007506838582616811, 2], [0.007383322058394294, 4], [0.0027543075398976757, 2], [0.03698021425150724, 5], [0.009230910547695094, 4], [0.0006268288435190551, 1], [0.02915522452253817, 7], [0.00027164900978667055, 1], [0.0013888462618293046, 1], [0.004347744790959241, 2], [0.020238514940510065, 3], [0.029899646220785284, 12], [0.0046086158962365025, 6], [0.02986353741517431, 3], [0.0012422634679599299, 2], [0.0064980387651689215, 5], [0.007028641831974191, 3], [0.0029235434488844615, 1], [0.0004679491234509868, 1], [0.0003928994998273911, 2], [0.001661072643986318, 4], [0.0002637480952731694, 1], [0.0009151070041004416, 1], [0.004129652769687335, 4], [0.0006330503946860176, 1], [0.003550429251705079, 2], [0.00022381665493944618, 1], [0.013477062688349905, 1], [0.015557702507530186, 1], [0.0166136679602503, 1], [0.006040901555197779, 6], [0.004461017980772748, 2], [0.0006418251294077127, 2], [0.08206269848971805, 18], [0.0028165959921245282, 1], [0.0015585403131052067, 2], [0.045298979122720656, 13], [0.006141377227322307, 8], [0.0558537047319532, 12], [0.00799192279495765, 8], [0.003237334824327734, 6], [0.0017985653683362528, 5], [0.00986000565915901, 6], [0.010623348277194484, 6], [0.009642191370475584, 6], [0.011246176970869824, 6], [0.00780077704428849, 6], [0.007220839546199984, 5], [0.012916642339510748, 13], [0.009228354411234983, 4], [0.0032995349376315295, 7], [0.05199205078326545, 5], [0.07425253885973077, 11], [0.007705437462969809, 15], [0.009580675006898404, 12], [0.005021334395746942, 9], [0.016570048288067095, 11], [0.0060401317768678684, 9], [0.04397318119980953, 20], [0.05452856098139117, 15], [0.046432784557072095, 14], [0.009260258421627594, 16], [0.010549050814252699, 11], [0.011354791566824235, 12], [0.006237457039408202, 9], [0.007652175961044482, 10], [0.0068538769271734796, 10], [0.0031681140449863064, 5], [0.006266692013266459, 8], [1.0, 51], [0.029883651780101477, 22], [0.00013106734393200184, 1], [0.030740990560095605, 12], [0.6514781796149919, 5], [0.6301533442137617, 8], [0.003261503367717151, 3], [0.00019507746961300301, 1], [0.10108132995280884, 16], [0.087260298104706, 15], [0.0005324119092670709, 2], [0.0028634524542547183, 2], [0.0026881956053931176, 3], [0.0003469873587660923, 2], [0.03286218075488606, 11], [0.000234838316982406, 1], [0.0015368278642350036, 3], [0.039346964365414246, 8], [0.08156055344323465, 10], [0.0865109104361334, 10], [0.12135892894859673, 21], [0.05327675473759327, 19], [0.04698032223396041, 8], [0.023193120799134045, 7], [0.03290479436964032, 9], [0.04916999319976155, 8], [0.08013774489001832, 4], [0.0677580258723514, 5], [0.002220123357369386, 3], [0.0013587727046320513, 4], [0.033080734203067105, 13], [0.02138550639731253, 8], [0.005719636457352667, 3], [0.007546322764997453, 4], [0.0002201768530370416, 1], [0.0014581453949726567, 1], [0.00011102776667432498, 1], [0.00038936244362004616, 1], [0.4013442810183225, 8], [0.0015301107312435994, 5], [0.20611862545431398, 19], [0.015074991726170276, 9], [0.0016705890153462064, 2], [0.0005550138122744786, 2], [0.009629000344144953, 4], [0.0008968183313549648, 4], [0.0022579591872726778, 6], [0.00203109124366647, 2], [0.0171617556214202, 6], [0.001685403281690399, 2], [0.0010475293607288046, 7], [0.02400902079801226, 15], [0.0013499037018827116, 1], [0.005383288119288846, 4], [0.0009399953876080616, 3], [0.1107515398999193, 21], [0.02063893548098056, 6], [0.0013033208643460548, 1], [0.0007854377313467713, 2], [0.0008118258545226243, 2], [0.0016266957308763057, 2], [0.0006922049141886986, 1], [0.0007133330195006885, 1], [0.005228326664095495, 2], [0.0011255364728013084, 2], [0.00010990089559124346, 1], [0.0014031076647894344, 1], [0.002072345301145367, 2], [0.009360749439890965, 4], [0.00025554006092283173, 1], [0.0001690862014307517, 1], [0.0038902884646833144, 2], [0.0015897128827452962, 1], [0.0017326791633513713, 2], [0.00842200878160695, 8], [0.0037673795631440175, 4], [0.005656988752585459, 14], [0.00025281622414397725, 2], [0.0015592817000434724, 3], [0.004726577352144622, 4], [0.026221292473624758, 7], [0.005173153219223006, 9], [0.02909336749532583, 3], [0.0005009776586621695, 1], [0.024560769653802435, 13], [0.027858793345905162, 16], [0.030861914907322544, 15], [0.029675825233905096, 16], [0.04291197786423618, 17], [0.003669133510119026, 2], [0.05627206815291577, 4], [0.024999412115518895, 12], [0.0016401615574403532, 7], [0.0014190187431278002, 6], [0.00020725385661061132, 1], [0.005077319395963126, 9], [0.03788608372676452, 10], [0.04186367856976139, 8], [0.04328962739442617, 6], [0.012598117223228159, 6], [0.03672905727843496, 7], [0.008261710621601874, 14], [0.00795429575939903, 10], [0.006764666981149781, 9], [0.036997400350402915, 12], [0.03823460564130744, 9], [0.04257877941189913, 8], [0.04070557474004948, 7], [0.0245333653090522, 12], [0.04261001920345955, 6], [0.029989200167041336, 4], [0.04396244419342662, 7], [0.029883651780101477, 22], [1.0, 58], [0.0006772060632558056, 2], [0.007402963350309884, 9], [0.05111055574636295, 12], [0.09161271571590394, 9], [0.07853689366682451, 7], [0.029239338526062607, 9], [0.05223458859100331, 16], [0.055874021961588576, 15], [0.022117184798584648, 8], [0.06566383897851348, 6], [0.06427611401493616, 6], [0.014164960396881358, 10], [0.010317662859512727, 9], [0.08643066111742982, 7], [0.07469520884073658, 9], [0.10884442362930746, 12], [0.1106620836715216, 12], [0.2025012402937715, 21], [0.3591598407089733, 24], [0.041834751404026344, 12], [0.09492850973517843, 10], [0.07562530534171241, 14], [0.06983720325313171, 16], [0.04598018451735811, 12], [0.04913175479830969, 12], [0.037664824416538525, 12], [0.04684630597210184, 11], [0.010505713463362515, 5], [0.0028467821723110616, 4], [0.002127049413862437, 3], [0.0047553076771636735, 2], [0.004251734690992669, 7], [0.00038855460944371635, 2], [0.0016166761350245743, 3], [0.00312146112580816, 4], [0.00034880452255593817, 2], [0.0007360793815587808, 3], [0.0011013791304466778, 4], [0.001122677398640478, 3], [0.0010135312700468373, 6], [0.0008439436383566043, 2], [0.0011865931212605295, 2], [0.039143215618800055, 8], [0.0011097969371713298, 2], [0.006054431893508146, 7], [0.00019878922390569468, 1], [0.03557504466901974, 18], [0.024779281420645814, 11], [0.014204905128439953, 2], [0.017644649262157384, 3], [0.018914018261736408, 7], [0.0825283934910909, 18], [0.08155552167578792, 8], [0.010006326746326679, 15], [0.03423536247357543, 11], [0.1802212152517794, 11], [0.0012798898629783316, 3], [0.001051516209969378, 4], [0.008010396793296681, 5], [0.00883612840842191, 11], [0.029832153926562608, 17], [0.05794797972382112, 15], [0.0027450427367034, 4], [0.019419082590888044, 20], [0.0636896775821581, 18], [0.0010458740776453567, 1], [0.0008024848135523566, 1], [0.002052216053596892, 1], [0.00013599492988939984, 1], [0.005501918788031184, 2], [0.0001384855763705372, 1], [0.0006418263323652308, 2], [0.0004111783980151461, 1], [0.008791204656297544, 6], [0.011728802879657243, 13], [0.001689230962480834, 4], [0.0019728610253877447, 1], [0.0020020946103146238, 7], [0.009773340169627024, 11], [0.010851037908623639, 11], [0.011920421789076282, 12], [0.009849655538273909, 11], [0.002333408360637325, 6], [0.003136199248490238, 1], [0.00013106734393200184, 1], [0.0006772060632558056, 2], [1.0, 72], [0.0005391908239675335, 2], [0.0016471853734063295, 2], [0.09763438819193684, 27], [0.10958871035059228, 27], [0.00012694260044837188, 1], [0.01933731249250912, 12], [0.016410003165109276, 10], [0.08837984566205984, 18], [0.054584475547085065, 21], [0.028216886753918702, 18], [0.00011286789432447365, 1], [0.024189360640673858, 7], [0.01021825246601301, 10], [0.08931944275356023, 20], [0.042409228421963124, 4], [0.05338998044614797, 4], [5.7118696459397096e-05, 1], [0.0023211547471781277, 5], [0.0125184598981917, 8], [0.007861544301904418, 9], [0.009846256433076699, 9], [0.00810431048532811, 3], [0.010412854397123392, 9], [0.02871807054081071, 15], [0.020447594571578555, 15], [0.0007075549559427615, 1], [0.0002216785845048378, 1], [0.0005396116797134583, 1], [0.0004898785674080695, 1], [0.002541276054406618, 1], [0.0013451642398587971, 2], [0.009553026804786426, 4], [0.011559536024508018, 4], [0.00021922877374864208, 1], [0.004392932474603762, 1], [0.011300713642774286, 5], [0.003981512561481752, 5], [0.004966838998240474, 5], [0.002619814295698977, 1], [0.0003076680300638027, 1], [0.01299847496995097, 3], [0.0006089887598040269, 1], [0.005768712958645829, 3], [0.004251016141452469, 2], [0.006675381988716861, 2], [0.009846931099877181, 3], [0.004338878516638552, 8], [0.009450725784639307, 6], [0.002139789802152238, 9], [0.013184720087478377, 11], [0.11960967998065795, 17], [0.022575745595055773, 16], [0.004001282247350807, 5], [0.018296198674142228, 12], [0.017734356186473028, 7], [0.0012158163309396387, 1], [0.025451170594617205, 14], [0.03535835570179961, 27], [0.05709016637373399, 9], [0.004385623187808619, 8], [0.0645295939337865, 11], [0.0007985905428104143, 3], [0.00013116474367623704, 1], [0.02998443430167005, 10], [0.00045071658769133303, 1], [0.0004756461086871554, 1], [0.010907092449349433, 7], [0.013097100266516908, 15], [0.002736222845087693, 5], [0.0931738830367244, 17], [0.008327744432042726, 9], [0.0013806677295396437, 3], [0.0007251568919160561, 1], [0.0047168027292639235, 5], [0.0033197873370314646, 7], [0.03862276988402383, 16], [0.1420725165133882, 7], [0.003167337253660638, 4], [0.009090124412868628, 15], [0.007955722870326398, 11], [0.02862391481367022, 18], [0.035407316544381014, 25], [0.019067975355701296, 21], [0.015267347768118998, 11], [0.0166494644827081, 7], [0.015226082499855931, 5], [0.009669658634286853, 16], [0.007520104721504909, 10], [0.008091310355440796, 11], [0.038621400398994275, 19], [0.0307605805242275, 18], [0.039105194101706826, 20], [0.03485806906847355, 16], [0.02007959217120453, 17], [0.030740990560095605, 12], [0.007402963350309884, 9], [1.0, 59], [0.03905456744344298, 16], [0.15873752063982366, 13], [0.007051586389605143, 5], [0.03926225398994706, 18], [0.03762100453940895, 19], [0.15765608008733442, 13], [0.018864203603068702, 5], [0.014078264798861985, 11], [0.016086834166450747, 11], [0.24140260808906705, 14], [0.006606834139780123, 4], [0.0536177315679022, 10], [0.009833349142422258, 13], [0.027431358286799296, 10], [0.06848610077345639, 11], [0.0016451029146987738, 7], [0.0007018494048468998, 3], [0.0018429818698026978, 2], [0.00034187486885096035, 2], [0.019908021958920937, 9], [0.015508469685591707, 11], [0.00012762274829160439, 1], [0.00020303789155360898, 1], [0.00019891992529800164, 1], [0.00010139452406488146, 1], [0.00216265003343912, 1], [0.00017328742335678477, 1], [0.0006379074671617262, 1], [0.07229969669967486, 16], [0.00340905273676748, 1], [0.014716176516125926, 2], [0.0037174825292786593, 11], [0.004317261931294845, 6], [0.0009623968644113033, 3], [0.006823020404139998, 5], [0.00012768960291600575, 1], [4.407551285903645e-05, 1], [0.004778336991663091, 4], [0.0009206912390522997, 4], [0.00012396508159524317, 1], [0.0003054262734405695, 1], [7.680499228414228e-05, 1], [0.00014562764143700175, 1], [7.229946821543246e-05, 1], [0.0037438584101095406, 3], [0.006232702850984442, 1], [0.008948660090325545, 1], [0.009988254344532654, 2], [0.012674973593727483, 2], [0.003063179247248714, 1], [0.0071584338543377755, 2], [0.0009573008464373306, 2], [0.0031969599056281615, 3], [0.002845154882100489, 5], [0.0005103694433598911, 1], [0.002983086065761608, 5], [0.00034755766944904396, 1], [0.006166192116458275, 6], [0.0019427854466459336, 3], [0.05522477374415738, 2], [0.003038423326566467, 4], [0.0005454500204245235, 1], [0.004354854118193347, 6], [0.012993237791921538, 4], [0.013565699072619015, 4], [0.013153502505526337, 4], [0.013578946980787886, 4], [0.006584794788076274, 3], [0.0023598381607388245, 4], [0.026743149775712866, 9], [0.0035926193295685704, 6], [0.01219151723262968, 5], [0.0766325404469888, 2], [0.004645716150506877, 6], [0.0026850816095956844, 2], [0.001466185454669519, 2], [0.011390403053609726, 7], [0.0020759193435894753, 4], [0.03434572301144769, 5], [0.04737074997446784, 5], [0.040865069323637156, 5], [0.003493127856843652, 6], [0.003929331964169371, 2], [0.002799655400714506, 2], [0.002916203812615412, 3], [0.003832487629522929, 4], [0.003105912123022258, 3], [0.002732235407677882, 3], [0.0018963481718301239, 5], [0.6514781796149919, 5], [0.05111055574636295, 12], [0.0005391908239675335, 2], [0.03905456744344298, 16], [1.0, 39], [0.9532742499688943, 16], [0.007384419838250493, 2], [0.0014508364150274998, 4], [0.1295984470873794, 8], [0.10950762689233386, 7], [0.002051884374094819, 2], [0.006019253181389296, 3], [0.006353763609458325, 3], [0.0019499252455404377, 3], [0.007193791391804408, 12], [0.003780384292726587, 1], [0.030500594766440865, 5], [0.01931456542346493, 7], [0.12388161337898185, 12], [0.12356067087729417, 12], [0.11909612478348428, 9], [0.06277490612259704, 8], [0.053484261802202004, 11], [0.028236162408538004, 11], [0.056662959694419944, 12], [0.04212977232081893, 11], [0.01295578304473631, 8], [0.017630453898481453, 9], [0.0052033706454857175, 6], [0.016658813092193626, 9], [0.023170626916399335, 6], [0.023507345894610412, 7], [0.002025983271315934, 2], [0.0028042720985656474, 3], [0.013086050699327424, 4], [0.00029209017779100317, 2], [0.004229818171338263, 4], [0.0002795208346979548, 1], [0.005756563767548278, 1], [0.0010594474705737892, 2], [0.0021055910742523026, 3], [0.0015989009716308525, 3], [0.001310514492975328, 4], [0.0015094788683293829, 1], [0.001470115819155093, 3], [0.008418898918826878, 6], [0.0023505820166090444, 2], [0.0011231392012895198, 2], [0.26951751611744595, 10], [0.0075675652247256045, 4], [0.009432451240729929, 4], [0.002291361263508933, 4], [0.023864483144651186, 5], [0.020804372696754416, 6], [0.0029890245234380276, 7], [0.0037682576444781255, 3], [0.008483766102857325, 7], [0.18103539491344753, 11], [0.0001206559828145881, 1], [0.0004423900423122561, 2], [0.004436235853227986, 6], [0.00041941564558454754, 2], [7.272948542411912e-05, 1], [0.0009284355178310872, 3], [0.000936832958897251, 3], [0.03214626486385592, 4], [0.01457741637519401, 10], [0.0019004344500690158, 3], [0.004258204166257004, 4], [0.0532991867074184, 3], [0.0003682202891908924, 3], [0.0002168419337703628, 1], [0.006807400053925379, 5], [0.008318374841635078, 5], [0.0064656823897307905, 4], [0.00754684892670206, 4], [0.006424350085433042, 1], [0.0018110715447547208, 3], [0.01164466627359746, 2], [0.005939235644462146, 5], [0.011269376183956918, 5], [0.0736584366802906, 3], [0.006441885704745728, 6], [0.003594888733702625, 2], [0.002139813993667054, 1], [0.007671938772299916, 5], [0.03589167662570932, 7], [0.048132178813309556, 6], [0.04250892916116957, 6], [0.005297780707634716, 6], [0.005573266100628339, 3], [0.0036463768678018428, 2], [0.00236513432530603, 1], [0.0035840589163938326, 3], [0.0027147050511408095, 1], [0.0028166969007038804, 1], [0.6301533442137617, 8], [0.09161271571590394, 9], [0.15873752063982366, 13], [0.9532742499688943, 16], [1.0, 22], [0.0008791248525757959, 2], [0.14816267180406315, 8], [0.12707199395023053, 8], [0.0019198836845368984, 1], [0.006563146814461963, 1], [0.006898403125070447, 2], [0.00038318090344144557, 1], [0.001503125640889427, 3], [0.004308959844709, 1], [0.005097405542985425, 3], [0.019413538985502413, 4], [0.1727833846046423, 13], [0.1810051570088992, 13], [0.2107016598057366, 9], [0.11060694114170153, 7], [0.08051482572339703, 12], [0.03247480402860132, 9], [0.07506513125966004, 12], [0.07357807016766678, 10], [0.01289366456581464, 4], [0.020535408588656223, 9], [0.0070342195242616605, 5], [0.017918024196362032, 8], [0.026259410755151466, 4], [0.020948622220987253, 3], [0.026669767764726494, 5], [0.248936802285926, 3], [0.021858803165012205, 2], [0.01900705429550748, 7], [0.011722421778214583, 5], [0.0005308654039047354, 1], [0.16286072719571115, 8], [0.00367417146348745, 6], [0.0004363676228922826, 2], [0.00028660210775283905, 1], [0.0018722091075352389, 2], [0.03139181669471074, 5], [0.01998288532279959, 5], [6.145939160975022e-05, 1], [0.15794394812112023, 10], [0.0004969412759133775, 3], [0.00011551806555657367, 1], [0.00790162109165923, 4], [0.00398700484407781, 3], [0.0012023156626173011, 2], [0.005989764735861975, 3], [0.03831010946619976, 2], [0.0013700479642903397, 2], [0.0015991594525753342, 4], [0.0014926077559743415, 3], [0.00024625547748995466, 1], [0.00029634964319224556, 1], [0.00232740853208565, 2], [0.008317392628536256, 4], [0.0005628124979935698, 1], [0.0005615463490005897, 1], [0.0004771498134388796, 1], [0.004117556048099876, 2], [0.0004731378729453046, 1], [0.0003978579086981779, 1], [0.0016943692088993785, 1], [0.000773756026349221, 2], [0.008940100073677999, 4], [0.00195964707843927, 1], [0.003261503367717151, 3], [0.07853689366682451, 7], [0.0016471853734063295, 2], [0.007051586389605143, 5], [0.007384419838250493, 2], [0.0008791248525757959, 2], [1.0, 21], [0.0002210126150886209, 2], [0.01162738967584876, 2], [0.011801618885983925, 2], [0.00016440026248605588, 1], [0.00031481438569604006, 1], [0.0003870766685061663, 2], [0.0008830271621715785, 3], [0.0014094309411130162, 5], [0.01927271812051864, 2], [0.021871928488297377, 6], [0.0018080621871534247, 1], [0.00019867715319198104, 1], [0.10385651335329095, 7], [0.002235209438517411, 1], [0.006615374367388468, 2], [0.10008276014671907, 10], [0.00852424272812267, 4], [0.011827853349302808, 5], [0.003945373214593278, 1], [0.00010504154640612201, 1], [0.09562449300666306, 8], [0.11885444957533296, 9], [0.09606788781740144, 11], [0.0031005624039978155, 3], [0.010356294439350579, 6], [0.0057273082142889785, 5], [0.040839790784562964, 6], [0.00805786020579944, 5], [0.06306003095968411, 3], [0.030475240898806398, 8], [0.08001335481254711, 8], [0.009432268701458173, 5], [0.08037571629166441, 9], [0.009777569375111095, 5], [0.06395453494347596, 5], [0.006811295544058474, 4], [0.0034254461099470722, 4], [0.004245627396559782, 3], [0.0024520565737196796, 4], [0.016943871184680423, 3], [0.022271646454031933, 2], [0.001293556027963115, 1], [0.0018572348913128793, 1], [0.0015629524447998528, 1], [0.002025744808948539, 1], [0.01164444465293904, 3], [0.008640782983856518, 2], [0.04852349575958399, 2], [0.03367845705749191, 2], [0.0616984766063293, 5], [0.09021310117780046, 5], [0.017577106383059045, 1], [0.002812335514633889, 1], [0.04206330038197992, 4], [0.01378204246917019, 5], [0.07986830623149327, 17], [0.05942885238910954, 9], [0.000730158833828864, 2], [0.002169059308583708, 1], [0.024175704094961583, 17], [0.03547258353059506, 15], [0.045780968849042994, 17], [0.042072976375979655, 17], [0.03608836563790184, 15], [0.0037689456775603725, 3], [0.0034480898988685734, 1], [0.0018262734961563218, 1], [0.0017311944715708869, 1], [0.00019507746961300301, 1], [0.029239338526062607, 9], [0.09763438819193684, 27], [0.0014508364150274998, 4], [0.0002210126150886209, 2], [1.0, 67], [0.23764042781052666, 29], [0.0006535144077226008, 1], [0.11043667930338275, 11], [0.1184176206070061, 16], [0.05114065264875125, 13], [0.06276708137845372, 18], [0.015589405045347693, 18], [0.00703764264097545, 4], [0.0934730474240549, 9], [0.007261692485905319, 10], [0.009681270623150719, 12], [0.005779361854300417, 5], [0.007924225322756804, 6], [0.0001888183864046352, 1], [0.016252782284300833, 3], [0.03855576119681106, 6], [0.005371261172099089, 7], [0.0986964933649479, 10], [0.07581389366846306, 9], [0.02164402687673741, 6], [0.018465357705041735, 8], [0.05501953687700172, 14], [0.027533459158149903, 9], [0.0007779203115539004, 1], [0.00024372421120711008, 1], [0.006581196610616871, 3], [0.002878308744923155, 1], [0.007540954613612457, 4], [0.0024053985171634006, 2], [0.004196103106441936, 3], [0.02510722015448569, 5], [0.015016899328999907, 3], [0.009340341012530019, 3], [0.009722542749863929, 2], [0.0525921659025565, 3], [0.03174155691830008, 7], [0.03654511658292366, 7], [0.03829858074546033, 7], [0.0032346294854861683, 2], [0.008771132440125388, 1], [0.11770556723116142, 9], [0.0006695518443911461, 1], [0.025904242672084774, 8], [0.012100889258251571, 3], [0.02007788331039619, 5], [0.005489313304412324, 4], [0.020797907472978355, 9], [0.007307620201949657, 5], [0.06807596657798429, 4], [0.015740898019041237, 10], [0.006269963288773368, 8], [0.07290758241068004, 14], [0.0033755513857469254, 6], [0.05600429013149966, 9], [0.006275919602770099, 11], [0.009711380362506643, 8], [0.009340073963653732, 3], [0.030873895064866968, 20], [0.023087610645620156, 17], [0.0018227410732616783, 3], [0.023345001211028622, 19], [0.020485320040871696, 12], [0.0005246235694997654, 1], [0.0014230902769402818, 1], [0.0013363381097835354, 1], [0.0006148842013847184, 1], [0.0019672745927893226, 2], [0.0030324631677645284, 5], [0.006756608132734805, 8], [0.002992232956075985, 4], [0.04039167489685802, 17], [0.0176167958934122, 5], [0.017412316125492582, 11], [0.011296070689085247, 11], [0.0003238599998184605, 1], [6.725393202743556e-05, 1], [7.034548333826436e-05, 1], [7.013210321436818e-05, 1], [0.0009770064915531245, 3], [0.006907170340873178, 3], [0.04401738505425326, 6], [0.006948026595124666, 11], [0.0008069348627209169, 2], [0.0035026178721272736, 9], [0.07133061283590235, 11], [0.019260770517696542, 4], [0.023142806181755054, 17], [0.020239919251811435, 12], [0.014338852247580094, 15], [0.05362317674347167, 17], [0.03923566501409712, 20], [0.04163210299478921, 14], [0.04987781487101255, 13], [0.04304849308855859, 10], [0.018598846901967496, 21], [0.0193693642328427, 12], [0.021751809515406187, 14], [0.016242574750719847, 18], [0.016516249200239072, 22], [0.017669794237607728, 18], [0.015078372347789588, 12], [0.037208440036181234, 17], [0.10108132995280884, 16], [0.05223458859100331, 16], [0.03926225398994706, 18], [0.1295984470873794, 8], [0.14816267180406315, 8], [0.01162738967584876, 2], [1.0, 61], [0.9931017249137892, 46], [0.005746880244978885, 8], [0.04742246219179425, 3], [0.000503295728401392, 1], [0.14822284722327347, 4], [0.1471215544838176, 7], [0.4678555263034192, 21], [0.03564076896650735, 14], [0.012943493049442287, 9], [0.010813350900451674, 7], [0.012906312538415654, 10], [0.02644927435128866, 19], [0.009481244174697215, 9], [0.010827624064185729, 11], [0.006311293619441566, 5], [0.00010295104276116972, 1], [0.014561731522190311, 11], [0.006605648759194206, 12], [0.0001361500807377192, 1], [0.004202991247126265, 2], [6.247281844854003e-05, 1], [0.03966553191502812, 15], [0.0003233192513650606, 1], [0.06671355289887124, 9], [0.0033373743854540456, 7], [0.0002691515664655817, 1], [0.005946421680212224, 9], [0.01670756339399865, 9], [0.0004618277221377722, 1], [0.00025409053197696053, 1], [0.00012780776261723674, 1], [0.0066969582598036025, 6], [0.002930822916119273, 4], [0.0009623574180419156, 2], [6.285139330345371e-05, 1], [0.0006981728001686343, 1], [0.000924178239063293, 1], [6.936952519183004e-05, 1], [0.0006421646542760489, 2], [0.0009598498039847676, 3], [0.0048736519087776015, 7], [0.0003376746118528007, 1], [0.0026564514105622476, 4], [0.03511438580314647, 14], [0.016327914375977227, 6], [0.01454012505642381, 9], [0.009710261274754139, 11], [0.0008463387173175029, 2], [0.0009998702190284823, 2], [0.005835403842856946, 2], [0.03858275610941801, 5], [0.006627754459994052, 11], [0.0026720063045255903, 1], [0.0027063618810989516, 10], [0.07292420903730668, 11], [0.017504122685589023, 4], [0.022009500581069597, 15], [0.020021918081142166, 12], [0.010195606127869664, 13], [0.055637528657780405, 18], [0.033609960140729624, 17], [0.038243501985631256, 14], [0.0454282409943878, 12], [0.03915960291382253, 10], [0.01793768405648216, 19], [0.018631881987897978, 10], [0.021122231308815454, 11], [0.011816722713660755, 15], [0.012104201415982284, 18], [0.013295953870693595, 16], [0.010516294687210749, 10], [0.031766224276156614, 15], [0.087260298104706, 15], [0.055874021961588576, 15], [0.03762100453940895, 19], [0.10950762689233386, 7], [0.12707199395023053, 8], [0.011801618885983925, 2], [0.9931017249137892, 46], [1.0, 55], [0.0027990834585323067, 9], [0.031800257479710194, 2], [0.0004977225909238628, 1], [0.14030880015086383, 5], [0.13947426731818435, 8], [0.4265180720131148, 22], [0.03485760556106404, 15], [0.010476920753788097, 6], [0.009694167941719919, 7], [0.010960468846104573, 8], [0.022894219676013104, 17], [0.00877948726007246, 10], [0.008623814964441841, 11], [0.0059490173092945475, 6], [0.012934865416991442, 10], [0.0050928365384200315, 9], [0.00015211497223334677, 1], [0.0003109479367216927, 1], [0.0005870569830487445, 1], [0.03797538297427303, 16], [0.00012041858015873807, 1], [0.061002227716305264, 10], [0.003024272837396158, 5], [0.0004302521582483246, 2], [0.0007405360275394202, 1], [0.005925039921300944, 11], [0.017128783201031974, 8], [0.00010705446715014444, 1], [7.942522990044245e-05, 1], [0.005786635530402757, 5], [0.0028911921773319567, 4], [0.00014547523904264391, 1], [0.0001091035001599609, 1], [6.829930089123796e-05, 1], [0.004819188086955882, 2], [0.0005487419970914719, 2], [0.00033368020737881886, 1], [0.0004564756954246037, 1], [0.0022508414469049796, 3], [0.00024123044276689822, 1], [0.0029103543094120142, 7], [0.035722235325053336, 9], [0.00019665561322899081, 1], [0.0017302820796476941, 5], [0.024038533674816936, 10], [0.026643519069863324, 11], [0.027160646316792363, 12], [0.024419505231028482, 11], [0.0007310290017013161, 4], [0.0005324119092670709, 2], [0.022117184798584648, 8], [0.10958871035059228, 27], [0.002051884374094819, 2], [0.0019198836845368984, 1], [0.00016440026248605588, 1], [0.23764042781052666, 29], [1.0, 69], [0.0012608299045181253, 2], [0.6617885605071027, 23], [0.6955431312579552, 21], [0.653206398175828, 22], [0.7175976223345718, 27], [0.06876939195521503, 26], [0.19051568860204018, 13], [0.05057427001524896, 11], [0.015603614855893427, 9], [0.0011836017872965587, 3], [0.0038903962999635136, 5], [0.005593487016106271, 2], [0.072431325067126, 7], [0.014090406120065952, 8], [0.1926642936580599, 16], [0.1612319474285985, 9], [0.06003471256177523, 5], [0.037738605001364986, 8], [0.04654290256255628, 21], [0.1418605769240884, 19], [0.0012012594463659133, 1], [0.003516130012951746, 3], [0.00015941070914326225, 1], [0.00017063599986238544, 1], [0.00014654245796741342, 1], [6.484046542422443e-05, 1], [0.00831426272062015, 2], [0.005894779652474159, 3], [0.007766235984838824, 2], [0.026516861021745115, 12], [0.0013913572512660318, 1], [0.19434102920883606, 3], [0.004975388470488123, 7], [0.0006879805530664086, 3], [0.26455148779703125, 22], [0.014761036130368048, 13], [0.009579930304603775, 15], [0.013034593035876195, 4], [0.043870912401929245, 22], [0.030159481842583578, 21], [0.015416116200632587, 11], [0.01577650392972678, 12], [0.0002949822111086648, 1], [0.018363661505585105, 2], [0.0047426599322658945, 3], [0.0010920795402287252, 2], [0.0009756754203027302, 2], [0.0002640118788586339, 1], [8.544392729526483e-05, 1], [0.00606200745234444, 2], [0.006512475262623839, 2], [0.006035374080486708, 2], [0.006781552085745476, 1], [0.005660245409874705, 3], [0.00012694260044837188, 1], [0.0006535144077226008, 1], [0.0012608299045181253, 2], [1.0, 64], [0.0557121193953328, 3], [0.014910811549143093, 3], [0.0003395129175547999, 1], [0.0007113501040634816, 2], [9.158409840507357e-05, 1], [0.00031449444256698297, 1], [0.0015867713448949766, 1], [7.539842266288533e-05, 1], [0.00033474009014240806, 1], [0.026637744126669815, 10], [0.0006837451922682398, 2], [0.009997100698453327, 1], [0.01933731249250912, 12], [0.00031481438569604006, 1], [0.11043667930338275, 11], [0.6617885605071027, 23], [0.0557121193953328, 3], [1.0, 72], [0.9810510228377824, 49], [0.592660719720066, 20], [0.6523574498375185, 27], [0.03308701937334398, 31], [0.13340760754117206, 25], [0.0241710910044508, 7], [0.004943615903291879, 7], [0.0024978144458729077, 4], [0.0031090595154610362, 5], [0.042597643409970916, 6], [0.008220027088598324, 12], [0.10781064334222915, 13], [0.08718629414540395, 9], [0.023287212273563423, 9], [0.022576143621404542, 12], [0.0702301145006989, 20], [0.024730772499088966, 21], [0.24346807772853415, 3], [0.0668361325265884, 8], [0.0007216679360165856, 3], [0.020071852954268568, 15], [0.0002998516431823665, 1], [0.0037686495328358794, 1], [0.011702041332335697, 2], [0.0007150042104006115, 1], [0.0014723466691533118, 2], [0.00020770270238924782, 1], [0.00018433732221987125, 1], [0.02620190236946797, 11], [0.0008123097146099013, 2], [7.630213959219157e-05, 1], [0.0013600450832016156, 3], [0.001704908184992685, 3], [0.0014648130505463923, 3], [0.0013465264138105293, 3], [0.00872479484863174, 2], [0.016410003165109276, 10], [0.0003870766685061663, 2], [0.1184176206070061, 16], [0.6955431312579552, 21], [0.014910811549143093, 3], [0.9810510228377824, 49], [1.0, 61], [0.638036316760614, 18], [0.7009297264642049, 26], [0.032925344152553805, 25], [0.13274612077345915, 21], [0.021682293564811134, 8], [0.00362199294403584, 4], [0.0024712394803702857, 4], [0.0030458023149540895, 5], [0.043625960559729594, 7], [0.00601565159617741, 7], [0.11472571248847398, 11], [0.09066568205030741, 8], [0.022101508648616923, 6], [0.02134432263807131, 11], [0.07839268097708234, 15], [0.015890973924154436, 17], [0.0005671570008392006, 1], [4.73872724487879e-05, 1], [0.0015007656184141316, 1], [0.26532744957046417, 3], [0.00011232026097046154, 1], [0.06957046896181288, 7], [0.00022616289544982656, 1], [0.008354048288985644, 11], [0.003377362729258015, 5], [0.0032430317530297488, 1], [0.00048226623966979396, 2], [0.010479081997924272, 3], [0.0008562520059980059, 2], [0.003603187803024439, 1], [0.0013351869620320325, 1], [0.00014643660574603133, 1], [0.018390878431721304, 12], [0.011219380185350673, 3], [0.025320235608738924, 4], [0.026904346320030578, 4], [0.028123076223524942, 4], [0.02505110663484201, 4], [0.0008746426117113223, 1], [0.0028634524542547183, 2], [0.06566383897851348, 6], [0.08837984566205984, 18], [0.006019253181389296, 3], [0.006563146814461963, 1], [0.0008830271621715785, 3], [0.05114065264875125, 13], [0.653206398175828, 22], [0.592660719720066, 20], [0.638036316760614, 18], [1.0, 64], [0.9690042322301687, 50], [0.028816103571521014, 21], [0.08806428597638487, 17], [0.015430765834368148, 8], [0.018285533126350298, 11], [0.04420432859290726, 7], [0.04737590250465796, 9], [0.05770880467398058, 1], [0.06803415359156818, 7], [0.030707128086817848, 17], [0.07003616609269755, 19], [0.0794519542755476, 16], [0.06043888357252171, 18], [0.1423146687097737, 15], [0.14988245167749073, 19], [0.038647218794160755, 19], [0.04981204053756007, 22], [0.00017166234292211082, 1], [0.0005468388084258168, 1], [0.0035342381965097524, 3], [0.0038135491774937006, 3], [0.2499134668286549, 4], [0.0013995924047393894, 4], [0.0001129317371718266, 1], [0.1765027229557705, 23], [0.006300669040355558, 4], [0.00520922246203024, 11], [0.013428740966787181, 3], [0.011682496181461832, 4], [0.016072999615875296, 9], [0.004238945942819365, 3], [0.0026839418346610074, 4], [0.000732066537521828, 1], [0.0019857986415174156, 1], [0.000490111160772897, 1], [0.001215448793259116, 1], [0.0007478203392494404, 1], [0.0036880343120220442, 1], [0.00040916301115583953, 2], [0.016785122416432506, 12], [0.0019899517624342796, 1], [0.01222545777101955, 4], [0.02398164839315808, 8], [0.025569697634223478, 8], [0.026871810857826157, 8], [0.02407078290738126, 8], [0.000511003204785571, 1], [0.0026881956053931176, 3], [0.06427611401493616, 6], [0.054584475547085065, 21], [0.006353763609458325, 3], [0.006898403125070447, 2], [0.0014094309411130162, 5], [0.06276708137845372, 18], [0.7175976223345718, 27], [0.0003395129175547999, 1], [0.6523574498375185, 27], [0.7009297264642049, 26], [0.9690042322301687, 50], [1.0, 81], [0.031108636003518767, 26], [0.08593832677163, 19], [0.01272336715555338, 8], [0.016392521176237115, 10], [0.03567103339116201, 8], [0.03812680466622751, 11], [0.03552079185797842, 1], [0.039276629248889375, 7], [0.0352671077034366, 21], [0.057771694899970465, 22], [0.08880045461147458, 20], [0.07204257828034336, 23], [0.13969830887422446, 18], [0.14192622503430288, 21], [0.04742634902104044, 26], [0.055415214061762946, 27], [0.0015197117715599017, 2], [0.0028075014615824003, 2], [0.0003636990743944108, 2], [0.00015240186748111532, 1], [0.0017317865912897655, 2], [0.00017951925867344787, 1], [0.0005272180282351812, 1], [0.005929155149840509, 5], [0.005816920476173457, 4], [0.2740635704254977, 5], [0.011462413454438838, 5], [0.0001916805500823575, 2], [0.1635062005743589, 21], [0.013925684629071214, 7], [0.0002802418495033189, 1], [0.005425816359744786, 11], [0.014186049232797069, 4], [0.0006699593041477823, 1], [0.01525524249487704, 9], [0.017389659432501883, 14], [0.00528990458242641, 6], [0.005168753640460431, 7], [0.003951730965826062, 2], [0.005132154526002422, 2], [0.0033811574839674864, 1], [0.004382322855806243, 1], [0.0027485442295685078, 2], [0.0010895837860494609, 1], [0.0003600841126294406, 1], [0.0025520855003121528, 3], [0.005331660351007394, 3], [0.0001380009944460649, 1], [0.03447945559235171, 7], [0.01337018362268018, 20], [0.01016310208160725, 12], [0.002306328012651227, 4], [0.004570996780975827, 2], [0.0001513219169652497, 1], [0.0001825655691784264, 2], [0.016628603576003712, 12], [0.0048544959061241275, 6], [0.006505484906529363, 6], [0.005265663111740636, 5], [0.005120517196930487, 5], [0.00034112016503242727, 1], [0.005674644393234361, 7], [0.001979293516512584, 2], [0.004605410781653957, 2], [0.0012048260401045514, 2], [8.349157706217078e-05, 1], [8.325699611055228e-05, 1], [0.0003469873587660923, 2], [0.014164960396881358, 10], [0.028216886753918702, 18], [0.0019499252455404377, 3], [0.00038318090344144557, 1], [0.01927271812051864, 2], [0.015589405045347693, 18], [0.06876939195521503, 26], [0.0007113501040634816, 2], [0.03308701937334398, 31], [0.032925344152553805, 25], [0.028816103571521014, 21], [0.031108636003518767, 26], [1.0, 143], [0.0003357838342305887, 3], [0.313086817070396, 18], [0.019019463297187296, 10], [0.0036645466954395352, 9], [0.006287013227479103, 5], [0.007274112225216022, 7], [0.0029783434185423284, 2], [0.019362675459160216, 8], [0.012856939798412358, 19], [0.0171900866221837, 16], [0.015371353151694099, 29], [0.12804917078465342, 37], [0.0441204367336613, 15], [0.06082050281256534, 19], [0.06540034799529876, 34], [0.0682798425494421, 40], [0.0017413718567963015, 4], [0.0009451531538015123, 4], [0.005216282156917273, 5], [0.001069844020423667, 2], [0.018469199403906057, 10], [0.0153515043886044, 6], [0.014221867458701727, 7], [0.004799617494424538, 2], [0.009074319228753784, 4], [0.0007616611896011901, 3], [0.02949764859549533, 6], [0.01709955440089592, 7], [0.008786572006104356, 11], [0.007447455119252671, 9], [0.012118181607899015, 10], [0.006779689502563448, 7], [0.003573020494907154, 2], [0.012005687845590425, 2], [0.0009583247464189829, 2], [0.010013938181820756, 11], [0.013755744055382055, 7], [0.009810422644112467, 6], [0.002291105965288626, 2], [0.009467909343296024, 8], [0.006255003890685787, 6], [0.016337846071632148, 3], [0.02388523473476229, 6], [0.0063816659200735485, 9], [0.012805021795001235, 8], [0.0946136066052509, 17], [0.01774509583980739, 10], [0.004071249913410797, 5], [0.04373942531162456, 17], [0.0018257487067111931, 6], [0.016223236536714012, 11], [0.05006851646920116, 21], [0.011437232049976065, 4], [0.0016532132300030049, 3], [0.02538556396055245, 8], [0.036296460167888005, 9], [0.025018614032055155, 4], [0.024398037526565143, 4], [0.0021352510277672064, 3], [0.015535205818015926, 5], [0.01375303599433952, 3], [0.027410947758811054, 4], [0.017632105209320896, 5], [0.006625011650265699, 4], [0.06488601221117452, 7], [0.04989236400610467, 8], [0.06634704680635377, 5], [0.0713989546947695, 5], [0.01975346948952687, 9], [0.007802243044932812, 6], [0.02222980411740443, 9], [0.17119253502039386, 17], [0.005389582597670585, 6], [0.09896754687631505, 25], [0.010908648661490668, 9], [0.11786563620590947, 24], [7.161414452677885e-05, 1], [0.02820729958192091, 12], [0.26509697262325516, 17], [0.03346113791954634, 12], [0.20254587778575542, 18], [0.0002484508713559025, 2], [0.007015829340915285, 16], [0.005954923602108111, 4], [0.006504296068661834, 5], [0.005602693478239058, 5], [0.007118425425344728, 4], [0.05604732320175966, 9], [0.12830417634702623, 11], [0.05808919510694962, 14], [0.5874175823262535, 18], [0.01771655663025161, 12], [0.07075307851934969, 10], [0.023716098969376417, 9], [0.12388304622720514, 17], [0.11632204710563963, 12], [0.18225408363940324, 18], [0.10394902139677997, 20], [0.2596229178762735, 23], [0.05470919403084141, 15], [0.05782798242454511, 12], [0.05680709769080897, 9], [0.11967064297727308, 19], [0.12154001674811421, 12], [0.12500759429999075, 11], [0.20371500539275347, 17], [0.20333086657182933, 24], [0.20235003448562544, 18], [0.188218892856505, 11], [0.28778543803739703, 20], [0.03286218075488606, 11], [0.010317662859512727, 9], [0.00011286789432447365, 1], [0.15765608008733442, 13], [0.007193791391804408, 12], [0.001503125640889427, 3], [0.021871928488297377, 6], [0.00703764264097545, 4], [0.005746880244978885, 8], [0.0027990834585323067, 9], [0.0003357838342305887, 3], [1.0, 93], [0.0004566482978041093, 1], [0.03657431304347759, 12], [0.014957258045055497, 5], [0.015854270727641312, 5], [0.012934593154034574, 9], [0.03225938899987587, 8], [0.011496384697037084, 5], [0.004557880718896174, 5], [0.004089053689267867, 4], [0.012906242567647698, 11], [0.011629610714520995, 9], [0.009743807584707484, 8], [0.0018028522795599583, 3], [0.003169787452203965, 4], [0.037133687686658895, 19], [0.05589526538908995, 23], [0.004333579390288365, 4], [0.07526734055001803, 5], [0.06437236176125198, 8], [0.14227278000514534, 4], [0.0004039377913455153, 1], [0.008247101229764383, 6], [0.06541442622614758, 2], [0.003479059660109711, 3], [0.0148367694599426, 5], [0.007017578463332564, 8], [0.029070430108926185, 7], [0.02293794452773258, 10], [0.0010871364358418685, 2], [0.0037892505691323403, 3], [0.01254572558614548, 10], [0.000329847513247497, 1], [0.0075404534259823465, 2], [0.010431870574067487, 8], [0.004644072106743668, 1], [0.055048620907352346, 30], [0.017035326005392013, 13], [0.049283177272492276, 17], [0.0032029926833771704, 3], [0.010651614574046574, 5], [0.02420509319982581, 16], [0.0014028898238185345, 1], [0.23681987237782184, 21], [0.024327751094230042, 15], [0.1154395707974471, 6], [0.006693782390905344, 5], [0.007071217122739253, 2], [0.02762920084145792, 14], [0.007100956019166842, 5], [0.02578655696790902, 6], [0.010673281166499902, 6], [0.0007804316819836678, 3], [0.03008805733732632, 10], [0.008017165415374613, 6], [0.0006780390862420291, 1], [0.01905890414395151, 9], [0.001119830000304321, 1], [0.0011885006451296943, 1], [0.0010786528627195564, 1], [0.0013710973922912981, 1], [0.0006839664947076233, 1], [0.000234838316982406, 1], [0.024189360640673858, 7], [0.003780384292726587, 1], [0.004308959844709, 1], [0.0018080621871534247, 1], [0.0934730474240549, 9], [0.04742246219179425, 3], [0.031800257479710194, 2], [0.19051568860204018, 13], [0.13340760754117206, 25], [0.13274612077345915, 21], [0.08806428597638487, 17], [0.08593832677163, 19], [0.313086817070396, 18], [0.0004566482978041093, 1], [1.0, 41], [0.010727495036416923, 6], [0.001433023169742603, 3], [0.0023757944626587647, 3], [0.0019068330152279861, 4], [0.00021988895598564555, 1], [0.0026324888562874165, 1], [0.10321880963883408, 17], [0.0224430172940762, 8], [0.14774220773952265, 17], [0.2100465310793288, 19], [0.02640287288114007, 13], [0.06147440478875652, 16], [0.30370605881410573, 18], [0.020044489469728224, 16], [0.0029132334992115214, 1], [0.0038395227862731626, 1], [0.010623947333627712, 2], [0.0010983227355045692, 1], [0.0029481799847099815, 1], [0.0004914029172050592, 1], [0.059353397357156217, 8], [0.0205485544517686, 8], [0.0011268249628564931, 1], [0.0002407900761955769, 1], [0.004129170239233964, 2], [0.01868576227399019, 2], [0.009996365318416476, 7], [0.0019252706264926349, 3], [0.019451558854560687, 3], [0.04001350558436775, 4], [0.050036253893782516, 5], [0.03949130187180253, 4], [0.04534968552365445, 5], [0.0018819838549084514, 2], [0.0015368278642350036, 3], [0.08643066111742982, 7], [0.01021825246601301, 10], [0.030500594766440865, 5], [0.005097405542985425, 3], [0.00019867715319198104, 1], [0.007261692485905319, 10], [0.05057427001524896, 11], [0.0241710910044508, 7], [0.021682293564811134, 8], [0.015430765834368148, 8], [0.01272336715555338, 8], [0.019019463297187296, 10], [0.010727495036416923, 6], [1.0, 26], [0.0015250146498229395, 3], [0.041588792442491654, 6], [0.056161642754271275, 7], [0.0002731785038054466, 1], [0.18198836481137698, 8], [0.053123767330243564, 9], [0.012251604851816655, 6], [0.042331494777083374, 10], [0.018451258693572368, 9], [0.011689294939302715, 9], [0.027491336761631947, 14], [0.019241124849666592, 8], [0.05138087988859834, 12], [0.007824477872099158, 2], [0.0006903341955050081, 1], [0.003734436018720288, 6], [0.0002165030836590117, 1], [0.00022425260060616122, 2], [0.003248673231597303, 1], [0.08304184131521132, 4], [0.009256228764140203, 2], [0.1169593139707502, 10], [0.005394406091754931, 5], [0.00892206872283739, 9], [0.0016549075596600327, 3], [0.026685635926931756, 4], [0.06369714605750054, 8], [0.010162821087072343, 4], [0.048329475132303006, 9], [0.018431113763733808, 3], [0.018837077981215172, 3], [0.01871176031725236, 3], [0.028718425079773246, 3], [0.025581676719200613, 3], [0.02612490271387808, 3], [0.031368416094261026, 3], [0.020137692346020197, 4], [0.03440939260097592, 3], [0.014718560473117825, 2], [0.018002716888237114, 3], [0.017589466398759964, 3], [0.01678010561985669, 3], [0.009338571415306751, 2], [0.000933355578042268, 2], [0.04765999796249942, 3], [0.039352490944969946, 10], [0.008756382643367215, 5], [0.04937794245441153, 10], [0.0013073670109344758, 4], [0.0007037332415435887, 1], [0.0024112741019910117, 1], [0.0005379609685707929, 3], [0.000468178872454746, 1], [0.02152324160337226, 9], [0.0020730588625634057, 6], [0.00238979574041193, 6], [0.00289795113645829, 7], [0.0019962854779939595, 5], [0.012769330657808985, 3], [0.0048509542848665065, 2], [0.030450027928873028, 6], [0.0024086499995219033, 5], [0.012884373028243133, 3], [0.0006190041130333815, 1], [0.0002850580399213345, 1], [0.0011612731172971284, 1], [0.0011386881532267864, 1], [0.0034393875528529873, 5], [0.0014869043062233005, 1], [0.0010779182776093825, 2], [0.0004303973461900819, 2], [0.00037585713422570054, 1], [0.0016007921735569735, 2], [0.0004879252618082492, 1], [0.0003167665699966116, 1], [0.0005337690124505558, 2], [0.000113973513497417, 1], [0.0004763610868651247, 1], [0.039346964365414246, 8], [0.07469520884073658, 9], [0.08931944275356023, 20], [0.018864203603068702, 5], [0.01931456542346493, 7], [0.019413538985502413, 4], [0.10385651335329095, 7], [0.009681270623150719, 12], [0.000503295728401392, 1], [0.0004977225909238628, 1], [0.015603614855893427, 9], [0.004943615903291879, 7], [0.00362199294403584, 4], [0.018285533126350298, 11], [0.016392521176237115, 10], [0.0036645466954395352, 9], [0.03657431304347759, 12], [0.001433023169742603, 3], [0.0015250146498229395, 3], [1.0, 55], [0.03394340580409532, 9], [0.03807562552386917, 10], [0.006053499979384882, 5], [0.019982618404632533, 8], [0.013185905439126686, 10], [0.07985961728851523, 13], [0.01943503339546452, 10], [0.04241180928718443, 16], [0.11410822796892452, 11], [0.16729011059104631, 13], [0.021328391914682606, 11], [0.01609180399012622, 12], [0.005331692580455591, 3], [0.010473476564025088, 4], [0.019568910415366937, 3], [0.002556639285106625, 1], [0.012200370493712554, 4], [0.00023780333158582027, 1], [0.00013219397253318155, 1], [0.00039800881978734504, 1], [0.007171306622310918, 2], [0.011627837296948234, 3], [0.0005880857448402635, 2], [0.00033761044008898713, 2], [0.005300165406078345, 5], [0.010193428090700554, 2], [0.04630044361999903, 9], [0.0004206991830030622, 2], [0.0008079311628893203, 1], [0.0004141659971184457, 1], [0.012578604487485058, 3], [0.0322060175440023, 6], [0.11097198524493683, 6], [0.021731949154406873, 12], [0.11826660204524385, 12], [0.022836706813010806, 14], [0.007380588632258457, 6], [0.00010403680575729749, 1], [0.025481737291677964, 16], [0.016188150560685354, 11], [0.008057382363051523, 8], [0.024630112919304975, 14], [0.00033142364683485083, 2], [0.029157306058932218, 12], [0.00434534268029665, 5], [0.008639681889357124, 6], [0.001100478925201056, 1], [0.0002526167519650016, 2], [0.0025584804069626803, 2], [0.0037106140284662898, 3], [0.0026606417247348408, 2], [0.0006552491986347985, 2], [0.004826323709637297, 2], [0.0030068369114511937, 4], [0.013362860676791289, 6], [0.015980568901767033, 7], [0.01689428588670604, 8], [0.015805886993887415, 7], [0.01610112605493746, 6], [9.106590821866517e-05, 1], [0.0029789149816931994, 4], [0.016873737479565134, 4], [0.000892922800605313, 2], [0.009324481778226652, 1], [0.0027725494849998554, 2], [0.0001943232454233891, 1], [0.0007810244598898537, 2], [0.0018447127680138705, 2], [0.04160498706143725, 4], [0.05007966410072825, 3], [0.04844290287391145, 3], [0.00997073631221497, 2], [0.019153223008371457, 2], [0.00248137063936272, 1], [0.008921342968978641, 3], [0.0023032063624700873, 2], [0.08156055344323465, 10], [0.10884442362930746, 12], [0.042409228421963124, 4], [0.014078264798861985, 11], [0.12388161337898185, 12], [0.1727833846046423, 13], [0.002235209438517411, 1], [0.005779361854300417, 5], [0.14822284722327347, 4], [0.14030880015086383, 5], [0.0011836017872965587, 3], [0.0024978144458729077, 4], [0.0024712394803702857, 4], [0.04420432859290726, 7], [0.03567103339116201, 8], [0.006287013227479103, 5], [0.014957258045055497, 5], [0.0023757944626587647, 3], [0.041588792442491654, 6], [0.03394340580409532, 9], [1.0, 35], [0.9954614581922383, 31], [0.16574396736189664, 9], [0.19594824592037824, 14], [0.0494045259636102, 17], [0.08264101793738429, 15], [0.06058070724621903, 19], [0.050799436148874534, 19], [0.010948751834426562, 5], [0.023210184940466352, 10], [0.0364094799823164, 11], [0.06598064349199134, 9], [0.0070109756476131055, 5], [0.0004957415075768704, 1], [0.014591902178663197, 4], [0.008207727649454462, 3], [0.0006017675605650905, 3], [0.0003343381387406058, 1], [0.0027916776509177644, 3], [0.0018683000753154848, 3], [0.018343416203481365, 4], [0.002730513894031532, 3], [0.00027812097579079287, 2], [0.13696911606571807, 14], [0.009211856868497478, 9], [0.0076796774007265615, 8], [0.0006711048949875755, 1], [0.021367364800463463, 9], [0.00789966362003755, 8], [0.000355567455702137, 1], [0.025355745529664703, 10], [0.0336080987239482, 12], [0.009746719024092717, 7], [0.0009006881358405367, 1], [0.00013223591796117636, 1], [0.0034646646447205665, 3], [0.0037663383176998, 2], [0.002746378638497283, 2], [0.0004410443416258986, 1], [0.005171795936402559, 2], [0.002554628669037896, 3], [0.014099387972510565, 7], [0.016617352565584248, 6], [0.017297312039581698, 6], [0.016493292021678232, 7], [0.016245052299085662, 6], [0.0036596768068566377, 3], [0.018635659618236884, 4], [0.0005615218411471734, 1], [0.008998105697185852, 1], [0.002635684500509727, 2], [0.00015904406496371448, 1], [0.0009490675482231752, 2], [0.001910754651025184, 2], [0.040281073542247456, 4], [0.04851043875218641, 3], [0.04680365134770825, 3], [0.009651080113237193, 2], [0.018519704030065212, 2], [0.002437018401469839, 1], [0.008611525482840377, 3], [0.0023715199521180583, 2], [0.0865109104361334, 10], [0.1106620836715216, 12], [0.05338998044614797, 4], [0.016086834166450747, 11], [0.12356067087729417, 12], [0.1810051570088992, 13], [0.006615374367388468, 2], [0.007924225322756804, 6], [0.1471215544838176, 7], [0.13947426731818435, 8], [0.0038903962999635136, 5], [0.0031090595154610362, 5], [0.0030458023149540895, 5], [0.04737590250465796, 9], [0.03812680466622751, 11], [0.007274112225216022, 7], [0.015854270727641312, 5], [0.0019068330152279861, 4], [0.056161642754271275, 7], [0.03807562552386917, 10], [0.9954614581922383, 31], [1.0, 39], [0.16753712637696985, 8], [0.20428936032192316, 15], [0.06849281451868047, 18], [0.0888701074549413, 15], [0.07873077102314723, 22], [0.06983656229077853, 23], [0.012677823475826928, 7], [0.026884574660060372, 14], [0.03778010139169549, 12], [0.07409325196128927, 11], [0.0073070523245374035, 5], [0.0004057401592098752, 1], [0.016049360905587902, 4], [0.0005050643931102419, 2], [0.00025916682633223063, 2], [0.0004141521444118018, 1], [0.0035267421994938856, 3], [0.001981534333270139, 3], [0.021744727966444336, 6], [0.003524004426607532, 2], [0.00017942349902899028, 1], [0.14854553413550745, 14], [0.010822664024278287, 11], [0.00750364918733405, 7], [0.0005492665084062244, 1], [0.020983494743280397, 8], [0.008698905151640228, 7], [0.00029101455875986924, 1], [0.0265397848335148, 9], [0.037158313842249, 12], [0.006613273832794501, 2], [0.0006875027244596127, 1], [0.00015730914419347366, 1], [5.3710308308118855e-05, 1], [0.0018517432926059398, 3], [0.0012846629246096892, 3], [0.02311927531981805, 16], [0.00041350468992789463, 1], [0.00048267622735147144, 2], [0.03231250200820369, 14], [0.010541933632292482, 11], [0.014643944818285152, 9], [0.005236492846702587, 8], [0.0014395548475809772, 3], [0.0052216477204468145, 3], [0.045236617303834, 9], [0.052464237580148294, 8], [0.04583431932707315, 10], [0.04933389088210487, 10], [0.00601974575241569, 4], [0.04072531757872615, 10], [0.014318785831794864, 10], [0.004087926063099374, 7], [0.008566836909536572, 8], [0.03309082812571389, 9], [0.01697642154404204, 7], [0.021527612056832138, 15], [0.010094511258488016, 10], [0.00675703669831969, 7], [0.02254703150653595, 17], [0.009336236988763902, 11], [0.04324432572790199, 16], [0.050500587366503376, 15], [0.045366902099611146, 10], [0.01771433872314348, 18], [0.012819459673217683, 9], [0.010901621980501212, 10], [0.006661730223420549, 9], [0.007504811343178871, 13], [0.00792230481479735, 11], [0.0061949325248371965, 6], [0.010332904307179192, 9], [0.12135892894859673, 21], [0.2025012402937715, 21], [0.24140260808906705, 14], [0.11909612478348428, 9], [0.2107016598057366, 9], [0.10008276014671907, 10], [0.0001888183864046352, 1], [0.4678555263034192, 21], [0.4265180720131148, 22], [0.05770880467398058, 1], [0.03552079185797842, 1], [0.0029783434185423284, 2], [0.012934593154034574, 9], [0.00021988895598564555, 1], [0.0002731785038054466, 1], [0.006053499979384882, 5], [0.16574396736189664, 9], [0.16753712637696985, 8], [1.0, 47], [0.14498028508724461, 19], [0.07661652234629969, 10], [0.010534435227141897, 5], [0.08256802458839416, 9], [0.12734906922107375, 10], [0.034049130018089895, 7], [0.027298101463198686, 6], [0.01076493881509002, 5], [0.013066068596151758, 2], [0.018561494202323243, 10], [0.002752012711103064, 7], [0.0006807641208460909, 1], [0.006297385548384457, 2], [0.00937626525776722, 2], [0.0006217448948139103, 1], [0.0030967967172327625, 1], [0.00011059035300419629, 1], [9.76740420999194e-05, 1], [8.554087546627002e-05, 1], [0.0009156798216768292, 2], [0.0001539926643030452, 1], [0.0001898849143950083, 1], [0.14281003679339788, 11], [0.012744664974151634, 3], [0.05573590182859908, 20], [0.003919258939211482, 8], [0.0004953177734291933, 1], [0.0009212666154839001, 3], [0.06522505921409599, 13], [0.020707549264291976, 8], [0.0003231473142421498, 1], [0.055113905687730745, 9], [9.959065528681057e-05, 1], [0.0033361341861438375, 4], [0.008691571657334324, 9], [0.0008544447876733209, 1], [0.0006903539890942449, 3], [0.010579586904047653, 1], [0.015675867922882645, 14], [0.029034992247889045, 6], [0.00022699883064574756, 1], [9.864116951525121e-05, 1], [0.0010749512368904385, 2], [0.0032895192632849475, 4], [0.00047940964671800524, 1], [0.012244440069829188, 12], [0.010598083206049025, 4], [0.000216313214990063, 2], [0.007780749073308483, 2], [0.00011999388891835105, 1], [0.019760976593406896, 7], [0.005792177591252715, 7], [0.0022170475323126664, 6], [0.000547962427270349, 1], [0.00151417606655783, 1], [0.007672786445722313, 9], [0.01989902467869259, 9], [0.022488695844132996, 10], [0.021437034100228073, 9], [0.02112440539362551, 12], [0.0011193064023982656, 1], [0.002135771711138655, 3], [0.011444069620016692, 10], [0.005691901032074944, 6], [0.0011815293522303963, 2], [0.030862513244955782, 6], [0.0022544170686873122, 5], [0.028732790211173406, 10], [0.027395449925042427, 7], [0.016901003779223354, 5], [0.004544341027710966, 7], [0.004758621353001777, 6], [0.014609797773140152, 10], [0.010358161317682418, 9], [0.0074035261027885265, 7], [0.030481054423627748, 11], [0.03419780669290696, 8], [0.028728451681595036, 7], [0.012090261567195221, 5], [0.012564189843715143, 8], [0.02038886059018932, 7], [0.01664706213943831, 4], [0.005134382802425483, 6], [0.05327675473759327, 19], [0.3591598407089733, 24], [5.7118696459397096e-05, 1], [0.006606834139780123, 4], [0.06277490612259704, 8], [0.11060694114170153, 7], [0.00852424272812267, 4], [0.016252782284300833, 3], [0.03564076896650735, 14], [0.03485760556106404, 15], [0.005593487016106271, 2], [0.06803415359156818, 7], [0.039276629248889375, 7], [0.019362675459160216, 8], [0.03225938899987587, 8], [0.0026324888562874165, 1], [0.18198836481137698, 8], [0.019982618404632533, 8], [0.19594824592037824, 14], [0.20428936032192316, 15], [0.14498028508724461, 19], [1.0, 45], [0.04425819055197043, 12], [0.12437859786457499, 14], [0.06060840130268189, 15], [0.04570719594017328, 17], [0.050451824821608426, 10], [0.0410698099052894, 12], [0.04731224442380367, 9], [0.11355789834276933, 9], [0.011788374129214742, 8], [0.0029979805754820573, 4], [0.0005174405249266227, 2], [0.0012340671392359337, 2], [0.005738654656113874, 4], [0.0005813905513334882, 1], [9.378579172497095e-05, 1], [0.00025064060278982587, 1], [0.00016800259069440351, 1], [7.127462711615528e-05, 1], [0.00021624363647179383, 1], [0.00041341509712202606, 2], [0.04030579619937723, 10], [0.002714555459674388, 4], [0.07990049449695555, 12], [0.004772695470138595, 7], [0.00011236985236929313, 1], [0.007669392914252736, 5], [0.003911574680003258, 9], [0.009001792969589981, 5], [0.005368216565917811, 8], [0.004325461853145841, 5], [0.3673662688752796, 15], [0.000659750488995098, 1], [0.003922965704748034, 4], [0.005523121471858215, 12], [7.283420804948281e-05, 1], [0.013129974118259877, 13], [0.12126135725540077, 12], [0.008474075327663514, 3], [0.01652021189677433, 17], [0.08565057856307288, 16], [0.001545091582173716, 1], [0.001229024364338331, 1], [0.009737470266352887, 1], [0.014286808937016341, 9], [0.006031783016351417, 3], [0.0017738125471512358, 3], [0.00879351166374882, 4], [0.009550979742081526, 6], [0.001253892200817907, 3], [0.00043305974995434647, 1], [0.0020072613930341857, 2], [0.0019774018577870876, 5], [0.010077443949034003, 7], [0.011936480472299999, 6], [0.010511332503620676, 8], [0.011028402632533218, 8], [0.003653886279145451, 5], [0.0005304221597924453, 3], [0.028788029315723614, 4], [0.009651797369672532, 4], [0.00036212157793424286, 1], [0.0005261790197372163, 2], [0.0005148460156805492, 1], [0.0013011547432173216, 2], [0.003083710444638721, 6], [0.0008847822750449954, 3], [0.0009772844983703516, 2], [0.0011733633862205809, 2], [0.0011338683524547252, 2], [0.0005581699209454029, 3], [0.0006290372377731798, 2], [0.0005206458457239488, 1], [0.0015756174177670623, 2], [0.0021117536277365, 4], [0.001813452720119308, 3], [0.001288259196733961, 2], [0.0002780669575866748, 1], [0.04698032223396041, 8], [0.041834751404026344, 12], [0.0023211547471781277, 5], [0.0536177315679022, 10], [0.053484261802202004, 11], [0.08051482572339703, 12], [0.011827853349302808, 5], [0.03855576119681106, 6], [0.012943493049442287, 9], [0.010476920753788097, 6], [0.072431325067126, 7], [0.042597643409970916, 6], [0.043625960559729594, 7], [0.030707128086817848, 17], [0.0352671077034366, 21], [0.012856939798412358, 19], [0.011496384697037084, 5], [0.10321880963883408, 17], [0.053123767330243564, 9], [0.013185905439126686, 10], [0.0494045259636102, 17], [0.06849281451868047, 18], [0.07661652234629969, 10], [0.04425819055197043, 12], [1.0, 80], [0.08155175095616216, 28], [0.842751104445194, 47], [0.7027534026537225, 57], [0.057643008900523804, 19], [0.09656857621866136, 32], [0.028151185399461254, 23], [0.04038332281460292, 29], [0.005227607498634747, 9], [0.00045891853050100646, 4], [0.000518143342820456, 2], [0.002745608247623484, 3], [0.00011205350157213489, 1], [7.002069019157023e-05, 1], [0.0006633666405394738, 1], [0.00011270297032798115, 1], [0.00010376951205395805, 1], [0.0005671621783351787, 1], [7.212906128136444e-05, 1], [0.025449611860813792, 3], [0.0002594891510932822, 1], [0.009413177483846964, 1], [0.0014547898623853096, 4], [0.0007363948094985867, 3], [0.0025399081072247794, 3], [0.00011326367457524984, 1], [0.0028418607496978753, 4], [0.0016673811545776832, 6], [0.0034198429411842557, 4], [0.004208390810725811, 5], [0.003459820053095627, 7], [0.06898198581034906, 20], [0.0008172579088781533, 1], [0.020117244233448423, 11], [0.0019194206611253598, 5], [0.0001365234518928281, 1], [0.005075903567438036, 5], [0.056859377896756935, 9], [8.987329544749785e-05, 1], [0.013583544672975737, 9], [0.10145493598365102, 13], [0.0008681319473641794, 1], [0.0010549407307567284, 1], [0.0007607692378087123, 1], [0.0007991661404638861, 1], [0.001931072187736854, 1], [0.0016225950688379372, 1], [0.00204537562868541, 3], [0.004840257320542227, 5], [0.0002016845639238798, 1], [0.004512313760857548, 4], [0.003985196754837752, 5], [0.0001399749221443205, 1], [0.00014487849280589676, 1], [0.005678987902740648, 6], [0.005002349269585771, 4], [0.005369414668354978, 4], [0.005674932928447298, 4], [0.00505926389224862, 4], [0.002527554069235028, 1], [0.002549745378345973, 1], [0.0056932471577688035, 7], [0.004618193485620381, 3], [0.002472623549685157, 6], [0.010734308539917258, 4], [0.005593518278442396, 5], [0.0057903259093600055, 4], [0.001747965204443268, 3], [0.0070783174622781895, 2], [0.0034514891132074476, 5], [0.002601887146768074, 5], [0.0031834682531052694, 5], [0.0014012176095961725, 3], [0.0051295530498793734, 5], [0.0057557300459130985, 4], [0.00646003444698469, 4], [0.0023634449675131795, 4], [0.0029957631222392637, 5], [0.002639526001029236, 4], [0.00253807053502134, 3], [0.003814338413078803, 5], [0.023193120799134045, 7], [0.09492850973517843, 10], [0.0125184598981917, 8], [0.009833349142422258, 13], [0.028236162408538004, 11], [0.03247480402860132, 9], [0.003945373214593278, 1], [0.005371261172099089, 7], [0.010813350900451674, 7], [0.009694167941719919, 7], [0.014090406120065952, 8], [0.008220027088598324, 12], [0.00601565159617741, 7], [0.07003616609269755, 19], [0.057771694899970465, 22], [0.0171900866221837, 16], [0.004557880718896174, 5], [0.0224430172940762, 8], [0.012251604851816655, 6], [0.07985961728851523, 13], [0.08264101793738429, 15], [0.0888701074549413, 15], [0.010534435227141897, 5], [0.12437859786457499, 14], [0.08155175095616216, 28], [1.0, 72], [0.09283885915613452, 29], [0.1058593102375058, 36], [0.07173890112586317, 24], [0.09174146313633634, 24], [0.013573335489337424, 17], [0.052177680214801424, 26], [0.007639917052666798, 7], [0.0002767954146543584, 3], [0.00035152835469237425, 1], [0.0024796719894555745, 3], [0.017395896556888474, 2], [6.608724313260092e-05, 1], [0.0005210741560658802, 1], [0.0003338761202953414, 1], [0.00020656946113125472, 2], [0.025773009657148845, 7], [0.00016324533040841012, 1], [0.00013636353499094247, 1], [0.0045166283890998825, 5], [0.0006999253634592499, 3], [0.001042900087916203, 3], [0.0014806017389449194, 3], [0.006386466914743852, 5], [0.011055915386458587, 7], [0.0009799196545176617, 3], [0.01082516786502185, 6], [0.008368726372394034, 2], [0.23341587780056738, 22], [0.0002403410799239503, 1], [5.6237879090197315e-05, 1], [0.021789713278899888, 17], [0.015503606843063206, 9], [0.006344892204618639, 8], [0.002112479499827068, 5], [0.0006358427533817798, 1], [0.003910802994271649, 7], [0.018538092241168595, 9], [0.0010905448159261714, 1], [0.0008674606506434471, 1], [0.00040428373357894766, 1], [0.0006938344711849388, 1], [0.0004525991234747953, 1], [0.002355761599899925, 3], [0.008882494285785667, 6], [0.016220152031864242, 5], [0.0033371439937317604, 7], [0.014285864291250833, 2], [0.0005806372852553512, 1], [0.021121965155778553, 8], [0.00017216859370685237, 1], [0.002189214850195541, 2], [0.00013649268853311198, 1], [0.0012510541620767196, 5], [0.014270288062765049, 7], [0.01673192668016519, 7], [0.01504241468703219, 9], [0.015344902276630037, 7], [0.0037187709336517698, 6], [0.0007250881128479458, 5], [0.02771697893134385, 8], [0.015017810699389691, 6], [0.00199435654908225, 2], [0.0003835203861597084, 2], [0.00022056825563079724, 1], [8.035164101568952e-05, 1], [0.0037440745208052895, 7], [0.0001303172735779344, 1], [0.001601039807308576, 6], [0.0015872429619821517, 4], [0.0015051019236199217, 4], [0.0003773019311374033, 2], [0.0003165479528871584, 1], [0.00029646607267017815, 2], [0.00013924089428747123, 1], [0.03290479436964032, 9], [0.07562530534171241, 14], [0.007861544301904418, 9], [0.027431358286799296, 10], [0.056662959694419944, 12], [0.07506513125966004, 12], [0.00010504154640612201, 1], [0.0986964933649479, 10], [0.012906312538415654, 10], [0.010960468846104573, 8], [0.1926642936580599, 16], [0.10781064334222915, 13], [0.11472571248847398, 11], [0.0794519542755476, 16], [0.08880045461147458, 20], [0.015371353151694099, 29], [0.004089053689267867, 4], [0.14774220773952265, 17], [0.042331494777083374, 10], [0.01943503339546452, 10], [0.06058070724621903, 19], [0.07873077102314723, 22], [0.08256802458839416, 9], [0.06060840130268189, 15], [0.842751104445194, 47], [0.09283885915613452, 29], [1.0, 89], [0.8125582160899207, 55], [0.028892512778765405, 21], [0.05410890138533013, 30], [0.03640781513376886, 31], [0.053864187552201966, 34], [0.00457778529861721, 9], [0.0019970249719945977, 8], [0.0006960669997992593, 2], [0.0029176544426268184, 4], [0.007156939240799246, 6], [0.00011459196236067942, 1], [0.0028116205436854104, 3], [0.0027515266467970263, 3], [0.00025232941806486753, 2], [0.0005626605043325035, 2], [0.0050765399563874975, 2], [0.0009566762480662227, 3], [0.0012101008089623738, 2], [0.016390255554880984, 6], [0.0029180436888432606, 2], [0.0005944756553822271, 1], [0.005942095064500172, 9], [0.005155640255449663, 5], [0.003712200887405521, 4], [0.00153031854275846, 3], [0.008866247902750823, 7], [0.00423412684946186, 5], [0.0039322936139267175, 5], [0.006698464113495687, 1], [0.008675212676395096, 6], [0.0064120914778903965, 6], [0.11236045135728488, 18], [0.0015693129777376517, 2], [0.02404751504363078, 18], [0.0027017562427526873, 8], [0.0022996035046355186, 2], [0.013222926626138847, 12], [0.023290505865315968, 11], [0.0002719399874185579, 2], [0.011514274385631943, 9], [0.09931273097453466, 12], [0.0026133208327934793, 1], [0.002524973892800016, 1], [0.0004933384100329666, 1], [0.002010021145427756, 3], [0.0020291387988972723, 2], [0.0019809102702171687, 1], [7.205934412291985e-05, 1], [0.0008617151112408824, 2], [0.0016159930336601647, 3], [0.0019356714827925801, 3], [0.01115655896991165, 6], [0.02561992485324013, 11], [0.03348039826387395, 10], [0.011208738523363255, 12], [0.015359771193126448, 4], [0.002828405081132914, 2], [0.013612202131722371, 4], [0.006870995018416467, 8], [0.004339172008657223, 6], [0.0033121499745499693, 5], [0.0005190933487369059, 4], [0.026834877260504677, 10], [0.01449504911317908, 9], [0.016576862485183728, 8], [0.01354231565841894, 8], [0.01588612438345521, 9], [0.0016511464096730436, 1], [0.00020052478888964197, 1], [0.005969850919031922, 6], [0.0038240362981561, 8], [0.020787192809675607, 7], [0.010622576131549093, 6], [0.0037729457414650627, 5], [0.0028993805501201396, 6], [0.004301774210808415, 5], [0.006279075717131612, 8], [0.006725812937401902, 11], [0.00645822093050123, 9], [0.003701526252007989, 6], [0.003405585372489312, 3], [0.0031796058073165945, 3], [0.0033618046707565427, 9], [0.0034848127079394856, 5], [0.003753254494955211, 6], [0.007190420090551083, 8], [0.007980376224524821, 10], [0.007646879454152594, 8], [0.005728391762963188, 7], [0.005081688289842749, 6], [0.04916999319976155, 8], [0.06983720325313171, 16], [0.009846256433076699, 9], [0.06848610077345639, 11], [0.04212977232081893, 11], [0.07357807016766678, 10], [0.09562449300666306, 8], [0.07581389366846306, 9], [0.02644927435128866, 19], [0.022894219676013104, 17], [0.1612319474285985, 9], [0.08718629414540395, 9], [0.09066568205030741, 8], [0.06043888357252171, 18], [0.07204257828034336, 23], [0.12804917078465342, 37], [0.012906242567647698, 11], [0.2100465310793288, 19], [0.018451258693572368, 9], [0.04241180928718443, 16], [0.050799436148874534, 19], [0.06983656229077853, 23], [0.12734906922107375, 10], [0.04570719594017328, 17], [0.7027534026537225, 57], [0.1058593102375058, 36], [0.8125582160899207, 55], [1.0, 138], [0.1301472737090098, 30], [0.17317324142863907, 35], [0.04502700150326335, 33], [0.07479144005129584, 45], [0.008655893296413131, 11], [0.004823454425853219, 10], [0.0020005520630751814, 4], [0.0010927703324870638, 2], [0.013564851386720755, 8], [0.0005614972256018095, 2], [0.0042421076959056735, 3], [0.003586008897912118, 3], [0.013944471452496988, 3], [0.0041255823137542995, 2], [0.007431660699277229, 3], [0.015528696755503873, 6], [0.012695695091614266, 3], [0.0034063497505407193, 7], [0.003598990675220583, 5], [0.005871037877116501, 7], [0.03805936841859941, 4], [0.0014031102598200073, 3], [0.046761844657101474, 2], [0.011807576290502145, 5], [0.010569726845117594, 9], [0.011515898016071729, 4], [0.013735694105927784, 6], [0.016190566969562892, 4], [0.004029347426486155, 6], [0.04722086684272756, 15], [0.0333430724566926, 8], [0.004779369055553855, 10], [0.043020688023729235, 13], [0.10385670599095569, 19], [0.002363616487124069, 4], [0.030397034424603637, 5], [0.06805239163608003, 30], [0.0043262454779690335, 11], [0.005496466884488894, 1], [0.008396518708330792, 10], [0.027944545464161544, 17], [0.007981188249487193, 6], [0.011392140739981982, 7], [0.06070353397555056, 14], [8.804981842426569e-05, 1], [0.001347873125947508, 1], [0.0015984461636635743, 1], [7.751934913468617e-05, 1], [0.000331340325054666, 1], [0.0032599270227408597, 4], [0.0708914666495079, 7], [0.004307382911419934, 2], [0.001473027568298317, 3], [0.004098842958606397, 3], [0.0009252978571941116, 1], [0.0019002010368141004, 2], [0.020787965116416247, 4], [0.0003885565953906805, 1], [0.0002850950584613983, 1], [0.006431652840650618, 5], [0.007542414118343652, 6], [0.00809857936989508, 6], [0.008010198275749631, 4], [0.0072623710782211285, 6], [0.0004709107475091876, 1], [0.004240278316967024, 6], [0.004829769286043489, 4], [0.0022259951758205336, 6], [0.003037089974879912, 2], [0.01873277308298508, 2], [0.016966586999522113, 2], [0.001836790556671297, 4], [0.00253623645644178, 4], [0.017428736453765355, 4], [0.001104440279881497, 3], [0.0006025013533831203, 1], [0.019555974680316543, 6], [0.02256825295999762, 3], [0.02465044679009247, 4], [0.0084646213742446, 5], [0.013301262684449854, 7], [0.01041828670922557, 5], [0.0019013916163734045, 4], [0.019063188042600765, 4], [0.08013774489001832, 4], [0.04598018451735811, 12], [0.00810431048532811, 3], [0.0016451029146987738, 7], [0.01295578304473631, 8], [0.01289366456581464, 4], [0.11885444957533296, 9], [0.02164402687673741, 6], [0.009481244174697215, 9], [0.00877948726007246, 10], [0.06003471256177523, 5], [0.023287212273563423, 9], [0.022101508648616923, 6], [0.1423146687097737, 15], [0.13969830887422446, 18], [0.0441204367336613, 15], [0.011629610714520995, 9], [0.02640287288114007, 13], [0.011689294939302715, 9], [0.11410822796892452, 11], [0.010948751834426562, 5], [0.012677823475826928, 7], [0.034049130018089895, 7], [0.050451824821608426, 10], [0.057643008900523804, 19], [0.07173890112586317, 24], [0.028892512778765405, 21], [0.1301472737090098, 30], [1.0, 66], [0.9697064639441062, 45], [0.041350087249133395, 19], [0.05006241437606306, 24], [0.04587905717248345, 5], [0.0003721822384763184, 2], [6.0121181944096734e-05, 1], [0.0006923737932676019, 2], [0.0009665529730205312, 1], [0.002421083169310287, 1], [0.0011572796286737825, 2], [0.0012430648360951763, 1], [0.0006352745827380163, 2], [0.0042382407186927415, 2], [0.00029496935187832077, 2], [0.00022571599815472107, 2], [0.0005552094848142462, 2], [0.020371335237425736, 10], [0.0002142132359326909, 1], [0.008108460722096152, 1], [0.005434694303004758, 1], [0.016169438492579864, 9], [0.006419300358621929, 5], [0.007261793569238668, 4], [0.0006191237816246069, 2], [0.01699756059465073, 3], [0.015097848372574928, 10], [0.28053466643595654, 10], [0.006819958219577352, 2], [0.005422887109621234, 5], [0.01586118882752234, 7], [0.13863712480673074, 20], [0.001481213198538706, 2], [0.0052829602961670325, 2], [0.2764484616751645, 11], [0.009933346131861564, 7], [0.019082769637682337, 8], [0.020809660700680608, 8], [0.061345238857155066, 4], [0.002741342514267584, 9], [0.0013618263342986545, 1], [0.00013530926180626098, 1], [0.0005722914499201111, 1], [0.07645517083591466, 8], [0.00534888554573295, 2], [0.0005202490737397495, 3], [0.004060755212972465, 3], [0.0009032635780227953, 1], [0.0010934495591789061, 1], [0.018816303640700995, 2], [0.00947427575296855, 7], [0.007466422899956844, 9], [0.008416068132798105, 9], [0.00798166968350657, 7], [0.007749485783142571, 10], [0.0043982006299785655, 6], [0.004499134692494162, 3], [0.0017838923718617701, 3], [0.003326702912372865, 2], [0.01596316155188344, 3], [0.01479803522602944, 3], [0.0006996509103575553, 3], [0.0009332022606898163, 2], [0.015505363506760825, 2], [0.0004008809315960976, 1], [0.0005495741893169517, 1], [0.01606884067429175, 4], [0.018440624788487247, 2], [0.020150965371930257, 2], [0.006367031309624978, 2], [0.010043379061470237, 2], [0.007556154631441026, 3], [0.0005090842284250595, 1], [0.017171184271995543, 2], [0.0677580258723514, 5], [0.04913175479830969, 12], [0.010412854397123392, 9], [0.0007018494048468998, 3], [0.017630453898481453, 9], [0.020535408588656223, 9], [0.09606788781740144, 11], [0.018465357705041735, 8], [0.010827624064185729, 11], [0.008623814964441841, 11], [0.037738605001364986, 8], [0.022576143621404542, 12], [0.02134432263807131, 11], [0.14988245167749073, 19], [0.14192622503430288, 21], [0.06082050281256534, 19], [0.009743807584707484, 8], [0.06147440478875652, 16], [0.027491336761631947, 14], [0.16729011059104631, 13], [0.023210184940466352, 10], [0.026884574660060372, 14], [0.027298101463198686, 6], [0.0410698099052894, 12], [0.09656857621866136, 32], [0.09174146313633634, 24], [0.05410890138533013, 30], [0.17317324142863907, 35], [0.9697064639441062, 45], [1.0, 77], [0.06135143944831562, 20], [0.05390250680229035, 30], [0.04120569807930349, 3], [0.0003845615185196657, 1], [0.00018172720195627998, 1], [0.015333487640707131, 8], [0.009958450870986735, 2], [0.010382820139861684, 5], [0.00010181826852271709, 1], [0.022515201619533527, 6], [0.020443429901188647, 9], [0.35915346440146323, 13], [0.005978635635842923, 2], [0.006142110109969807, 8], [0.025296735448969546, 11], [0.151384384167924, 21], [0.001790199654284696, 4], [0.3409351359584072, 14], [0.009807240941263007, 8], [0.011690336403062607, 11], [0.027290666142612652, 13], [0.05211529208643984, 6], [0.00460623189175496, 6], [0.015875450516702534, 2], [0.015656157447186656, 3], [0.01627220118565047, 3], [0.007498355082473736, 1], [0.014248267892251537, 1], [0.01365964728514505, 1], [0.011963003489671777, 2], [0.01606791184055903, 3], [0.0009384225559794164, 1], [0.01567138060698104, 2], [0.015564459811668157, 2], [0.012764090797328964, 1], [0.015039317004137553, 3], [0.00048806197903826775, 1], [0.0015536515685051799, 3], [0.0008313835353004529, 4], [0.0007538435822843642, 1], [0.0011056218380623164, 1], [0.0044829556775236225, 2], [0.00016856818152649955, 1], [0.0069299307652387464, 4], [0.008981344433003491, 10], [0.015477346049463481, 9], [0.01527981078331158, 3], [0.0013910508104265477, 1], [0.022185626984465353, 5], [0.0045924181637535585, 7], [0.005280372685118787, 6], [0.004373544502134925, 7], [0.004633806765960897, 6], [0.0016712480763170464, 2], [0.002759543039115335, 7], [0.0018097687914850253, 5], [0.000624882037830874, 1], [0.00024288870715187194, 1], [0.001375503454367576, 3], [0.0009519261875319616, 1], [0.0014019456316427092, 2], [0.001117296525683451, 1], [0.00021510173833741482, 1], [0.000442819897349872, 1], [0.00028592572069745747, 1], [0.0004881431813506673, 2], [0.002220123357369386, 3], [0.037664824416538525, 12], [0.02871807054081071, 15], [0.0018429818698026978, 2], [0.0052033706454857175, 6], [0.0070342195242616605, 5], [0.0031005624039978155, 3], [0.05501953687700172, 14], [0.006311293619441566, 5], [0.0059490173092945475, 6], [0.04654290256255628, 21], [0.0702301145006989, 20], [0.07839268097708234, 15], [0.038647218794160755, 19], [0.04742634902104044, 26], [0.06540034799529876, 34], [0.0018028522795599583, 3], [0.30370605881410573, 18], [0.019241124849666592, 8], [0.021328391914682606, 11], [0.0364094799823164, 11], [0.03778010139169549, 12], [0.01076493881509002, 5], [0.04731224442380367, 9], [0.028151185399461254, 23], [0.013573335489337424, 17], [0.03640781513376886, 31], [0.04502700150326335, 33], [0.041350087249133395, 19], [0.06135143944831562, 20], [1.0, 87], [0.04510981963196916, 29], [0.006913857077271984, 1], [0.010706464078040564, 2], [0.004394783483099114, 4], [0.0015805911841243764, 3], [0.00011227066087380491, 1], [0.005926319710424498, 2], [0.0013469017496556932, 2], [0.00017192968811251708, 1], [0.01219956025219407, 1], [0.002071621384774734, 5], [0.0060098286591947405, 3], [0.004106020651114194, 6], [0.006301405228036396, 2], [0.0016290762390850121, 3], [0.00016324475572054622, 1], [0.021956193241937157, 1], [0.0032549186166274517, 2], [0.0023080099833259924, 1], [0.009448765707633443, 4], [0.014384271971332664, 3], [0.007039130696818202, 3], [0.0037459159526316414, 3], [0.015625415939106678, 12], [0.01321130021882756, 5], [0.03552423579377475, 7], [0.007504582203693869, 5], [0.005169226012402356, 5], [0.021374067593272563, 7], [0.05479211712827363, 16], [0.005893492511007413, 9], [0.005922906480003147, 3], [0.06386681554381111, 20], [0.002639460418143608, 3], [0.01841938311642168, 11], [0.062070820557049565, 13], [0.0014272179770020378, 2], [0.007261506514689489, 6], [0.013560322081058994, 12], [0.0057284317883735565, 1], [0.0009152135399725158, 1], [0.0011121535655823926, 1], [0.00019766235664414814, 1], [0.0008020282047574759, 1], [0.0008425074951576481, 1], [0.0022153615967675884, 2], [0.0016989640305752015, 1], [0.007634945528995187, 1], [0.0045282892377611645, 1], [0.0006042208870608913, 1], [0.000979051677615082, 1], [0.0003460628759717886, 1], [0.00125202945793276, 2], [0.000210299304749085, 1], [0.002993307844591993, 3], [0.00833499984873347, 2], [0.011907368942191063, 13], [0.019284132054496375, 11], [0.018488175920757015, 5], [0.0007986290986987625, 1], [0.004456202297773032, 4], [0.015028584488675521, 6], [0.004002864823059021, 6], [0.00482967219010524, 6], [0.0033256398037457284, 5], [0.003223025199908355, 5], [0.002404315502196167, 1], [0.0011562642251994628, 4], [0.0036316998623170246, 8], [0.0011412833242307266, 2], [0.0014703361585723359, 1], [0.004295429786916825, 5], [0.00012467903865016918, 1], [0.0007722778329138658, 2], [0.0007032371569770416, 3], [0.0005748551931079619, 2], [0.0003801039424022657, 1], [0.0003248798759879069, 2], [0.0013587727046320513, 4], [0.04684630597210184, 11], [0.020447594571578555, 15], [0.00034187486885096035, 2], [0.016658813092193626, 9], [0.017918024196362032, 8], [0.010356294439350579, 6], [0.027533459158149903, 9], [0.00010295104276116972, 1], [0.1418605769240884, 19], [0.024730772499088966, 21], [0.015890973924154436, 17], [0.04981204053756007, 22], [0.055415214061762946, 27], [0.0682798425494421, 40], [0.003169787452203965, 4], [0.020044489469728224, 16], [0.05138087988859834, 12], [0.01609180399012622, 12], [0.06598064349199134, 9], [0.07409325196128927, 11], [0.013066068596151758, 2], [0.11355789834276933, 9], [0.04038332281460292, 29], [0.052177680214801424, 26], [0.053864187552201966, 34], [0.07479144005129584, 45], [0.05006241437606306, 24], [0.05390250680229035, 30], [0.04510981963196916, 29], [1.0, 102], [0.0008218282353834337, 3], [0.0002369931366283095, 2], [0.0027931430271667984, 4], [0.0006011090253625821, 2], [0.004483552901167823, 5], [0.006158105819397014, 4], [0.004150646348184239, 6], [0.00014194106651877533, 1], [0.0036700469861672986, 2], [0.01566965523740245, 4], [0.016547727933475524, 7], [0.0020403919393158134, 3], [0.008275359796901664, 10], [0.011611471103683147, 6], [0.007453065698396423, 7], [0.001585013858550795, 1], [0.0065012055263816045, 3], [0.0016822518341005415, 1], [0.00016656479548227398, 1], [0.002455239429859913, 2], [0.009641236628492419, 7], [0.010632031996992088, 4], [0.015199451421259842, 6], [0.004071313128892921, 4], [0.0029851373392987264, 3], [0.03712867401059896, 8], [0.10624362004600992, 8], [0.002965232890159789, 3], [0.007080838423572243, 10], [0.03146078786624524, 6], [0.17058233412716656, 21], [0.025247060247147478, 8], [0.007835385354702, 6], [0.08097112950004505, 18], [0.007016072933197281, 4], [0.0013558067554652583, 3], [0.01363486486264033, 9], [0.056379104540522106, 19], [0.001305985629147412, 4], [0.0010150525477232038, 4], [0.012723588396856826, 11], [0.35713628898895355, 2], [0.3078456928786904, 4], [0.32217778463769564, 4], [0.21540071873115538, 2], [0.3462464409839881, 2], [0.33532105935713186, 2], [0.26808111989800976, 2], [0.29226030712039286, 8], [0.07061353935065755, 2], [0.3373907641561572, 1], [0.34948894433779115, 2], [0.3043586482249086, 3], [0.3008604992737828, 2], [0.023057630203106614, 2], [0.007030907391875099, 4], [0.0010331134229019897, 3], [0.0076627523356734, 9], [0.13999589515766786, 2], [0.07056173720850335, 17], [0.024241921238725754, 4], [0.009550340054527822, 8], [0.33246608109606446, 18], [0.07049335012357077, 28], [0.040993061247242876, 13], [0.056821615879514016, 25], [0.005812069727455969, 8], [0.00415725835768884, 3], [0.08041278670337282, 13], [0.07609619232569965, 9], [0.03339073064906708, 13], [0.05633869987590883, 13], [0.009561861464259776, 11], [0.3868935163639903, 21], [0.0305475773577963, 10], [0.06689970121855683, 17], [0.03517353654388164, 13], [0.061669872535823615, 23], [0.02505382806957085, 23], [0.07253467161555568, 37], [0.07462912254091043, 14], [0.03735099391664553, 13], [0.04667868122047747, 12], [0.07647763411080956, 16], [0.0377613253418513, 12], [0.035240647662392315, 13], [0.04663850347413299, 25], [0.04435076533361267, 23], [0.04475719591989892, 25], [0.03106024907262832, 16], [0.049076934209698615, 34], [0.033080734203067105, 13], [0.010505713463362515, 5], [0.0007075549559427615, 1], [0.019908021958920937, 9], [0.023170626916399335, 6], [0.026259410755151466, 4], [0.0007779203115539004, 1], [0.014561731522190311, 11], [0.012934865416991442, 10], [0.0017413718567963015, 4], [0.037133687686658895, 19], [0.005331692580455591, 3], [0.0070109756476131055, 5], [0.0073070523245374035, 5], [0.018561494202323243, 10], [0.011788374129214742, 8], [0.005227607498634747, 9], [0.007639917052666798, 7], [0.00457778529861721, 9], [0.008655893296413131, 11], [0.04587905717248345, 5], [0.04120569807930349, 3], [0.006913857077271984, 1], [0.0008218282353834337, 3], [1.0, 82], [0.8675042695986278, 49], [0.06969744509526632, 6], [0.0003434904781363489, 1], [0.007464567951620101, 4], [0.03620515461713775, 4], [0.12821643645050124, 5], [0.004351745209231564, 3], [0.002534926685280242, 2], [0.0018425595462554095, 2], [0.0004654580603716261, 2], [0.05233527467847245, 6], [0.024557179728475733, 7], [0.00041221298296885997, 1], [0.005672245258511497, 3], [0.009115505429007319, 6], [0.018453613522648384, 3], [0.00019829937533264724, 1], [0.00010197346559943426, 1], [0.005841860314191904, 4], [0.004127686574085871, 4], [0.08835573997383238, 15], [0.05728050638525074, 6], [0.07313484543776518, 11], [0.009671189100580535, 3], [0.006984621345711361, 4], [0.014814933772277683, 5], [0.00017884747635436152, 1], [0.0304238790904061, 6], [0.001553680121440443, 3], [0.0006281384809134195, 3], [0.010073812974123507, 9], [0.012032231218809314, 3], [0.0010618340870860638, 2], [0.0027330265356946366, 2], [0.008162864613404874, 3], [0.0014932550806373572, 2], [0.6004738760543434, 4], [0.4893991318739243, 6], [0.5090290644035408, 6], [0.3561244857685353, 5], [0.5610970984892656, 4], [0.5452884458309974, 4], [0.5077238491861176, 4], [0.43475733358338764, 7], [0.12126645614408274, 4], [0.5183088717983919, 2], [0.5928069546592318, 4], [0.5238619570008933, 5], [0.5396603811737175, 4], [0.03576124722204049, 2], [0.005066700148817987, 3], [0.004526226422486214, 8], [0.0065954876485367535, 10], [0.24240399668235427, 4], [0.06657999437666465, 19], [0.02545320781084804, 4], [0.003971484411813658, 6], [0.18665359484999702, 15], [0.0477057685468839, 34], [0.030408367308178353, 12], [0.06746613451140089, 38], [0.02142149584974068, 13], [0.07110336505491692, 14], [0.03767910784656636, 11], [0.030245184309627166, 9], [0.06625563425324443, 13], [0.015396936031453734, 12], [0.21501365557792362, 22], [0.024413808367954034, 10], [0.04949901377400534, 20], [0.04090533415224805, 15], [0.07320290281702402, 27], [0.07259426297081495, 31], [0.06495039281321137, 45], [0.04867744180824613, 14], [0.03391024813090513, 13], [0.038279948011862706, 12], [0.055580812026557104, 22], [0.03958395513666824, 15], [0.04172808047114822, 15], [0.07063830099739724, 30], [0.06802423009532912, 32], [0.06864908363137463, 30], [0.044798286026214995, 20], [0.04474656661838183, 42], [0.02138550639731253, 8], [0.0028467821723110616, 4], [0.0002216785845048378, 1], [0.015508469685591707, 11], [0.023507345894610412, 7], [0.020948622220987253, 3], [0.00024372421120711008, 1], [0.006605648759194206, 12], [0.0050928365384200315, 9], [0.0009451531538015123, 4], [0.05589526538908995, 23], [0.010473476564025088, 4], [0.002752012711103064, 7], [0.0029979805754820573, 4], [0.00045891853050100646, 4], [0.0002767954146543584, 3], [0.0019970249719945977, 8], [0.004823454425853219, 10], [0.010706464078040564, 2], [0.0002369931366283095, 2], [0.8675042695986278, 49], [1.0, 106], [0.061590185984575004, 4], [0.00014171545095188642, 1], [0.003262681508021608, 4], [0.011265975980535867, 3], [0.057372697352236955, 4], [0.0003830957909620951, 2], [0.001906002155352435, 2], [0.000727551602869824, 1], [0.0002580350226233829, 2], [0.033360691942959285, 5], [0.009165219373309861, 5], [0.0011980031015474811, 1], [0.005166523195326205, 4], [0.006334299939544428, 3], [0.00012095022555101086, 1], [0.002176489838322298, 4], [0.0014810394684623687, 2], [0.046706192017792594, 17], [0.024773924964690643, 9], [0.0363576374983543, 13], [0.004583193350796727, 3], [0.0039830029746825805, 2], [0.0077230463940802675, 5], [0.00802400935793164, 2], [0.022950068293858865, 5], [0.00014866576475458385, 1], [0.002084805752517195, 4], [0.007838925833408134, 7], [0.0025098965498823495, 1], [0.00018202787782330818, 1], [0.0018712398604648658, 2], [0.0027788573537559235, 1], [0.007463259062288398, 4], [0.1274354945159494, 3], [0.28560499224390545, 3], [0.2692668195491772, 4], [0.5902898198291777, 2], [0.30542884395682834, 2], [0.3354831298071579, 1], [0.31514837168960846, 8], [0.3817050271825772, 10], [0.6573348069154292, 4], [0.03009698662331253, 4], [0.13023807237796825, 4], [0.1659372712237456, 1], [0.09721314231717013, 4], [0.3058771997362749, 6], [0.08983267238561103, 9], [0.007652663038239494, 1], [0.05540582767889905, 10], [0.6039565614236004, 8], [0.0607080317891578, 2], [0.5038740221337515, 10], [0.17535858389750497, 23], [0.1334221384771872, 8], [0.17426935219363457, 4], [0.02169677139199497, 3], [0.19678368419463088, 6], [0.035106511898456455, 5], [0.04311864653920811, 6], [0.00033900973952177035, 1], [0.00042663643184484286, 1], [0.0004496677134430681, 1], [0.0004045318020243896, 1], [0.22492191585198343, 6], [0.2816264496832031, 4], [0.016550847055602343, 2], [0.00010686292633445415, 1], [0.00018908101574454427, 1], [0.101953911963527, 4], [0.009184530319275795, 1], [0.13016331545599624, 5], [0.008193672576698213, 2], [0.10269885809881901, 5], [0.04950556355527556, 5], [0.11923273736056167, 6], [0.13533567773045405, 5], [0.03389042322507666, 3], [0.05389864280461267, 3], [0.16266014868989426, 5], [0.010270043488002723, 1], [0.0025911332351989565, 1], [0.044083628449331155, 4], [0.03075646633429548, 5], [0.03643049252258748, 4], [0.009696854894270624, 2], [0.03640356889093336, 4], [0.002127049413862437, 3], [0.0005396116797134583, 1], [0.00012762274829160439, 1], [0.002025983271315934, 2], [0.006581196610616871, 3], [0.005216282156917273, 5], [0.004333579390288365, 4], [0.019568910415366937, 3], [0.0006807641208460909, 1], [0.0005174405249266227, 2], [0.0006960669997992593, 2], [0.0020005520630751814, 4], [0.0003721822384763184, 2], [0.004394783483099114, 4], [0.0027931430271667984, 4], [0.06969744509526632, 6], [0.061590185984575004, 4], [1.0, 27], [0.025538418421461276, 4], [0.057527385507322594, 6], [0.40050229469228343, 14], [0.1685514689423342, 17], [0.17301995785953123, 4], [0.4044458925628895, 16], [0.16361540906657548, 7], [0.028557191191956727, 12], [0.5499282370958044, 15], [0.2830354957610079, 19], [0.18119902011139116, 9], [0.17794653016188336, 11], [0.02119445084130981, 4], [0.039846256298910476, 4], [0.029613826497610515, 3], [0.059022956262036325, 8], [0.017925536945550394, 8], [0.011701742060946402, 6], [0.0033381013917487073, 2], [0.028565421918861463, 3], [0.007853956177196432, 3], [0.014587021318553668, 3], [0.030841359783548555, 5], [0.019659736003692137, 3], [0.06239751474906481, 2], [0.1975667719653508, 13], [0.003361949692075206, 2], [0.00034348138684641945, 1], [0.08714303215187369, 4], [0.03030136314390304, 4], [0.00831638901819115, 3], [0.0048181099895277975, 1], [0.1412047674540015, 8], [0.003579270757676578, 2], [0.08188946942656125, 5], [0.0044858758064082295, 1], [0.020371889233062462, 4], [0.03909095251332548, 4], [0.04314064798796677, 4], [0.00023952310072943773, 1], [0.0253813652570225, 6], [0.06640084948816362, 15], [0.0010580259333000494, 1], [0.0012682294799322583, 2], [0.010180124890461084, 4], [0.03471146256332136, 6], [0.03681031919418442, 7], [0.0338116792934244, 6], [0.04155705405200201, 6], [0.017960900227330292, 3], [0.0004844349645397291, 1], [0.0005384750894438463, 1], [0.00019616311948038076, 1], [0.018630768924663473, 2], [0.0002008400310938734, 1], [0.0002387426858543849, 1], [0.0070274426367093815, 1], [0.005719636457352667, 3], [0.0047553076771636735, 2], [0.00020303789155360898, 1], [0.0028042720985656474, 3], [0.002878308744923155, 1], [0.0001361500807377192, 1], [0.00015211497223334677, 1], [0.0012012594463659133, 1], [0.00017166234292211082, 1], [0.001069844020423667, 2], [0.07526734055001803, 5], [0.0029132334992115214, 1], [0.002556639285106625, 1], [0.0004957415075768704, 1], [0.0004057401592098752, 1], [0.006297385548384457, 2], [0.0012340671392359337, 2], [0.000518143342820456, 2], [0.00035152835469237425, 1], [0.0029176544426268184, 4], [0.0010927703324870638, 2], [0.0003845615185196657, 1], [0.0006011090253625821, 2], [0.0003434904781363489, 1], [0.00014171545095188642, 1], [0.025538418421461276, 4], [1.0, 19], [0.5156456083781976, 15], [0.025534434752741305, 2], [0.014814303536204047, 4], [0.03290688830393897, 7], [0.00018804389875327784, 1], [0.08060522670607632, 4], [0.0019310377302942149, 2], [0.004128196363972208, 4], [0.012992930241527714, 7], [0.0003131094873878507, 2], [0.0021935441432074858, 1], [0.00043295532951578814, 1], [0.0007091132613572448, 1], [0.081172800050816, 8], [0.0015721567883624765, 4], [0.006730879468682073, 3], [0.00458253827586321, 1], [0.04788150373556232, 4], [0.0015535765663039801, 1], [0.20317998923941138, 9], [0.02715056500430196, 3], [0.0021030201372739797, 3], [0.0011484851903641917, 2], [0.2768448097404112, 8], [0.013564300480897833, 2], [0.11176781714869997, 4], [0.018308380986593067, 3], [0.008739485018691606, 4], [0.19986348315921174, 5], [0.003501755080485208, 3], [0.0022384718688130416, 1], [0.0023993773533203004, 1], [0.0006066495794362398, 1], [0.0020066180679928817, 2], [0.23906449841817182, 5], [0.0066721002114815495, 3], [0.023917245329784755, 4], [0.1105082116018659, 6], [0.0017936085201419464, 2], [0.09235215964851441, 10], [0.08847212248913404, 26], [0.00020301989072542717, 1], [0.016431480353882092, 3], [0.0009030025319498322, 1], [0.01307961580264265, 6], [0.00025062032554024527, 1], [0.030336087661463704, 13], [0.04876585861853895, 12], [0.052818861929891534, 13], [0.04509397502635373, 11], [0.0539905256376643, 11], [0.0017896406744342629, 1], [0.0019381248885214453, 1], [0.0007410506314901752, 2], [0.04939287877197562, 8], [0.014776084602451884, 3], [0.004240357040548474, 3], [0.0012085908366448299, 1], [0.0007122975877855243, 1], [0.03489598752448985, 2], [0.0006618505531315114, 1], [0.0019800526919533192, 1], [0.0004454620339514838, 1], [0.0007758773030103196, 1], [0.0015785290851178318, 1], [0.0001465929769828378, 1], [0.00030606026765554696, 1], [0.003965155211963004, 2], [0.00024401640551521608, 1], [0.00015387539525127668, 1], [0.007546322764997453, 4], [0.004251734690992669, 7], [0.0004898785674080695, 1], [0.013086050699327424, 4], [0.007540954613612457, 4], [0.004202991247126265, 2], [0.0003109479367216927, 1], [0.003516130012951746, 3], [0.0005468388084258168, 1], [0.0015197117715599017, 2], [0.018469199403906057, 10], [0.06437236176125198, 8], [0.0038395227862731626, 1], [0.012200370493712554, 4], [0.00937626525776722, 2], [0.005738654656113874, 4], [0.002745608247623484, 3], [0.0024796719894555745, 3], [0.007156939240799246, 6], [0.013564851386720755, 8], [6.0121181944096734e-05, 1], [0.00018172720195627998, 1], [0.0015805911841243764, 3], [0.004483552901167823, 5], [0.007464567951620101, 4], [0.003262681508021608, 4], [0.057527385507322594, 6], [0.5156456083781976, 15], [1.0, 35], [0.01554892576989545, 4], [0.032051677744829275, 7], [0.13611918534915526, 10], [0.0015419940746979892, 1], [0.15465143334303, 6], [0.000988865403332131, 2], [0.003610918305619735, 3], [0.03708244655480545, 7], [0.021110366642513177, 12], [0.0030981039744838214, 4], [0.009775340035052642, 6], [0.013674301459502118, 3], [0.0011064671695496082, 2], [0.0036361969728325363, 2], [0.10510882437336186, 19], [0.027890722016884202, 6], [0.026145497420337296, 7], [0.008922914331430566, 2], [0.027074675225030504, 7], [0.09021353451917846, 7], [0.002314378899068057, 3], [0.017711560198769367, 1], [0.17125748408091868, 17], [0.13976218586807077, 11], [0.004067079221027039, 5], [0.05836718889127993, 5], [0.0009598912491303935, 4], [0.19107355658780645, 14], [0.007227009231899024, 2], [0.1335448307686227, 8], [0.031112759381277583, 5], [0.021593394995713014, 8], [0.1491782060681677, 12], [0.01046473315565069, 5], [0.0025487592367612172, 1], [0.004667584043223059, 1], [0.0038453117121254985, 1], [0.007630798425324507, 2], [0.0064433590644587405, 1], [0.0002817939013208297, 1], [0.0009458242185579494, 1], [0.0009800317872075259, 1], [0.00020473858297044326, 1], [0.00042089983974289634, 1], [0.05102550152613601, 7], [0.0007183512323559557, 1], [0.010232215061157913, 3], [0.0008696503894601101, 1], [0.0002718787910471686, 1], [0.0009338660987187079, 1], [0.08352749959265457, 3], [0.00024376432395188392, 2], [0.00020574273025823902, 1], [0.0002201768530370416, 1], [0.00038855460944371635, 2], [0.0024053985171634006, 2], [0.0005870569830487445, 1], [0.0028075014615824003, 2], [0.14227278000514534, 4], [0.00023780333158582027, 1], [0.0005813905513334882, 1], [0.00011205350157213489, 1], [0.017395896556888474, 2], [0.00011459196236067942, 1], [0.0005614972256018095, 2], [0.00011227066087380491, 1], [0.025534434752741305, 2], [0.01554892576989545, 4], [1.0, 7], [0.0013853011561064477, 1], [0.0008377103263969, 2], [0.00045558418971648317, 2], [0.00020560953768547426, 1], [0.002618086134726101, 2], [0.033548264674501525, 6], [0.0012843596878092055, 1], [0.019363576654487097, 3], [0.003136895062755154, 2], [0.01330498810299286, 3], [0.09418240873849489, 6], [0.00018451368884523172, 1], [0.0002572836149663077, 1], [0.15433876956472178, 3], [0.00037728859411303534, 1], [0.005621622450354493, 4], [0.02612806912539224, 6], [0.0003965607968942006, 1], [0.0006362453622643581, 1], [0.009103621415793496, 1], [0.07978669423808198, 6], [0.002495762365793623, 1], [0.0011389209442002933, 2], [0.03307824451325605, 3], [0.08172251636293043, 5], [0.0005664624766282621, 1], [0.003302259113583476, 1], [0.6322507697195877, 8], [0.2204344576968257, 19], [0.10218546988416104, 6], [0.3872883416474404, 4], [0.08343754293340078, 3], [0.0005885493150670781, 1], [0.0068988813640669605, 2], [0.0014415205951373601, 1], [0.004046357399418615, 4], [0.0052927143083904985, 4], [0.005518790058459809, 4], [0.004851950351130801, 4], [0.005570245395978594, 1], [0.004079468825978652, 1], [0.00014742694535641715, 1], [0.10587519255401223, 3], [0.003930850483779289, 1], [0.0022462667289476117, 1], [0.003104131518751829, 1], [0.0022973644439990295, 1], [0.03874254570256041, 4], [0.0017448006266173465, 1], [0.003063978855995587, 1], [0.003980208021195393, 1], [0.0035496328806856403, 1], [0.0026631891004685027, 1], [0.0030965233322804617, 1], [0.0030112796532182555, 1], [0.0023418305723389567, 1], [0.0026768295799112964, 1], [0.0022873287391689447, 1], [0.0009022896986470351, 1], [0.0016166761350245743, 3], [0.002541276054406618, 1], [0.00019891992529800164, 1], [0.00029209017779100317, 2], [0.004196103106441936, 3], [0.0153515043886044, 6], [0.0004039377913455153, 1], [0.00013219397253318155, 1], [0.0006217448948139103, 1], [9.378579172497095e-05, 1], [7.002069019157023e-05, 1], [6.608724313260092e-05, 1], [0.0028116205436854104, 3], [0.0042421076959056735, 3], [0.0006923737932676019, 2], [0.005926319710424498, 2], [0.006158105819397014, 4], [0.03620515461713775, 4], [0.011265975980535867, 3], [0.40050229469228343, 14], [0.014814303536204047, 4], [0.032051677744829275, 7], [1.0, 19], [0.23246391291814936, 17], [0.34209774003669774, 4], [0.5987164858034375, 10], [0.359838794693869, 10], [0.026458213527753505, 9], [0.19683210738965515, 11], [0.2947750201183015, 17], [0.2389211406307289, 11], [0.2138084312700157, 12], [0.06860444690345371, 5], [0.07514534225879173, 2], [0.086501172806786, 7], [0.07336538446123923, 10], [0.07484594524539298, 9], [0.03494961453834738, 6], [0.11374264739332976, 4], [0.02118717974581474, 2], [0.0005985128473057187, 1], [0.026989255139840403, 4], [0.0023907574247689738, 3], [0.0015260302253765558, 3], [0.2953636827286846, 10], [0.007679692044956043, 2], [0.0005353692247453231, 1], [0.07868451423587594, 3], [0.06572468606907257, 5], [0.0001694241029121043, 2], [0.0003202690777058269, 1], [0.20590013512001082, 7], [0.0014044497521836833, 1], [0.0034148154612311833, 1], [0.010793886712320786, 2], [0.0004886753565018645, 1], [0.0018971366585618756, 1], [0.001565020822458037, 1], [0.15572437045159315, 6], [0.07798065307438311, 8], [0.009162233159775249, 2], [0.01523303378392369, 2], [0.002696537442822844, 1], [0.0033438913959490304, 2], [0.002530635163215663, 1], [0.06244559792134968, 4], [0.30755603820926647, 6], [0.09465765321002464, 8], [0.013016664259561387, 5], [0.00945206204023371, 1], [0.15933336428404382, 10], [0.2576720702089164, 27], [0.4829453567931205, 6], [0.08939250799934323, 3], [0.3685418267923798, 4], [0.031145536613949747, 3], [0.004851216121389935, 2], [0.011531246368663171, 2], [0.0006986208693982762, 3], [0.024022321734494624, 5], [0.03252321654191833, 5], [0.03365130208426294, 5], [0.029944751617155718, 5], [0.030788053316574332, 2], [0.050171902804727914, 2], [0.002372155333658704, 1], [0.006788230404504523, 3], [0.2744330012375872, 4], [0.0017766682708401104, 1], [0.021242064209790665, 2], [0.0010122616231509646, 1], [0.017702236341128122, 2], [0.04572527642842376, 3], [0.022466445239510684, 3], [0.020467404444902, 2], [0.00457262721337809, 1], [0.007318608815431146, 1], [0.025470555937760937, 2], [0.0019866514422613693, 1], [0.007478812381009165, 2], [0.0049714559519479715, 3], [0.006115697180732896, 2], [0.0010621664195612913, 1], [0.007506838582616811, 2], [0.0014581453949726567, 1], [0.00312146112580816, 4], [0.0013451642398587971, 2], [0.00010139452406488146, 1], [0.004229818171338263, 4], [0.02510722015448569, 5], [0.014221867458701727, 7], [0.008247101229764383, 6], [0.00039800881978734504, 1], [0.0030967967172327625, 1], [0.00025064060278982587, 1], [0.0006633666405394738, 1], [0.0005210741560658802, 1], [0.0027515266467970263, 3], [0.003586008897912118, 3], [0.0009665529730205312, 1], [0.0013469017496556932, 2], [0.004150646348184239, 6], [0.12821643645050124, 5], [0.057372697352236955, 4], [0.1685514689423342, 17], [0.03290688830393897, 7], [0.13611918534915526, 10], [0.0013853011561064477, 1], [0.23246391291814936, 17], [1.0, 31], [0.02012542012364447, 4], [0.29507912716050205, 14], [0.12222780752916068, 11], [0.0838757289878341, 12], [0.11957819444230214, 14], [0.5570188215200769, 26], [0.5023960253684195, 11], [0.5204399691999482, 12], [0.047058028388612394, 5], [0.009259155580603565, 4], [0.00407046551906628, 1], [0.02434080923296158, 6], [0.17699836766677965, 13], [0.18938849313357664, 12], [0.1543074888611477, 8], [0.027570508816693935, 4], [0.011778712583081741, 2], [0.011019689271253644, 3], [0.03691861028286213, 3], [0.00399231825713734, 2], [0.01470411091208844, 4], [0.3574613537679075, 13], [0.004019859024488739, 2], [0.0015460728685949446, 5], [0.1193262509026703, 3], [0.008498571152159585, 5], [0.0019311932452006702, 3], [0.0009642642186282878, 1], [0.35784239189966305, 8], [0.06516422811768255, 1], [0.16687800337764866, 2], [0.17018058175558717, 2], [0.02584283794587948, 2], [0.08802411463758482, 1], [0.07261446963482437, 1], [0.24695402941626252, 3], [0.0005359476108744434, 1], [0.024226151251113836, 2], [0.18727398525199623, 2], [0.12912122386995087, 2], [0.07528579108565205, 1], [0.11741743469427213, 1], [0.02509161558062278, 2], [0.0022132099386291434, 1], [0.34542929919277615, 3], [0.05282965550189521, 2], [0.3319669609845781, 3], [0.11791424572959883, 7], [0.00017420808332439163, 1], [0.0009100282773628593, 1], [0.011884137502336732, 2], [0.00024203745708831475, 1], [0.0010201124095701821, 1], [0.00017403997362824, 1], [0.0001571270677947029, 1], [0.007504527478081813, 1], [0.0002064804686579243, 1], [0.0070232867321935325, 2], [0.00034880452255593817, 2], [0.0002795208346979548, 1], [0.004799617494424538, 2], [0.06541442622614758, 2], [0.00011270297032798115, 1], [0.00025232941806486753, 2], [0.013944471452496988, 3], [0.002421083169310287, 1], [0.00014194106651877533, 1], [0.004351745209231564, 3], [0.0003830957909620951, 2], [0.17301995785953123, 4], [0.00018804389875327784, 1], [0.0015419940746979892, 1], [0.34209774003669774, 4], [0.02012542012364447, 4], [1.0, 8], [0.2332381759064995, 4], [0.056925175162597486, 4], [0.032860132979711264, 5], [0.06767263293955952, 5], [0.06278424833168465, 5], [0.022416744444455898, 2], [0.07785858154212927, 3], [0.0003723931335647001, 1], [0.30209501609607653, 3], [0.004422717378034927, 2], [0.01281145759743263, 4], [0.000881045232078138, 2], [0.0009306408109897881, 1], [0.01124426499569187, 1], [0.00013064353747668173, 1], [0.2374250074307001, 4], [0.00754411573339368, 2], [0.003301558804813864, 1], [0.0874543725961517, 5], [0.00012897725386387557, 1], [0.04127530460264906, 3], [0.00249747607765285, 2], [0.005787114626351641, 2], [0.01093670096409236, 3], [0.0016202242666612187, 2], [0.002693676833616449, 1], [0.002222117375971353, 1], [0.06356370043482942, 7], [0.18769287276573177, 5], [0.006912364451006439, 3], [0.014281554138284778, 3], [0.004320716656971214, 2], [0.002303864028429755, 1], [0.0047012901948587866, 2], [0.009930108262664564, 7], [0.09948257522786408, 7], [0.0005098374779564526, 1], [0.05588256379251382, 7], [0.016185528682241962, 6], [0.002516406177492762, 1], [0.4002907724415139, 8], [0.24956013958993103, 18], [0.15972656645779465, 5], [0.00046676055048790573, 1], [0.03134317844497248, 5], [0.0023762794925219887, 3], [0.010088183644133228, 4], [0.00014625262378380698, 1], [0.0023401368826550593, 2], [0.0026862337982163104, 2], [0.0028867440185146205, 2], [0.002296806505824019, 2], [0.024295477027958496, 3], [0.04408374865328258, 3], [0.0014495683401846615, 2], [0.0004836733796732545, 2], [0.0023336411394963234, 2], [0.007428299620503219, 2], [0.00047299932999454714, 1], [0.016255266353638925, 4], [0.0002694926663508183, 1], [0.01581473933834885, 4], [0.12410274387160589, 4], [0.02203114739569096, 5], [0.013065675403132656, 4], [0.0027717033690489007, 2], [0.004594526261245356, 2], [0.02036089211877609, 4], [0.000528902787619431, 1], [0.006716224205659256, 3], [0.004574012715270384, 4], [0.005425801277913351, 3], [0.001085173929987277, 2], [0.007383322058394294, 4], [0.00011102776667432498, 1], [0.009553026804786426, 4], [0.00216265003343912, 1], [0.005756563767548278, 1], [0.015016899328999907, 3], [0.009074319228753784, 4], [0.003479059660109711, 3], [0.007171306622310918, 2], [0.0041255823137542995, 2], [0.0011572796286737825, 2], [0.00017192968811251708, 1], [0.0036700469861672986, 2], [0.002534926685280242, 2], [0.001906002155352435, 2], [0.4044458925628895, 16], [0.08060522670607632, 4], [0.15465143334303, 6], [0.5987164858034375, 10], [0.29507912716050205, 14], [0.2332381759064995, 4], [1.0, 23], [0.046453228521215834, 5], [0.05562176283719076, 9], [0.1971505743717161, 11], [0.47916927701557566, 16], [0.1688722889003018, 7], [0.23684990814952742, 8], [0.20934474300045622, 4], [0.10136199819580152, 5], [0.0025235353002728547, 2], [0.10435125181248102, 7], [0.04129307423916237, 6], [0.04425886296909089, 4], [0.01409302157650144, 3], [0.011517472203246696, 1], [0.01874905473700994, 2], [0.003564059696348536, 3], [0.09786415464002726, 3], [0.06147531103934845, 1], [0.004677684841905001, 2], [0.2193878299825564, 11], [0.0006363250130608658, 2], [0.002160516024136232, 1], [0.007166408111466832, 3], [0.2844485523990927, 4], [0.0494976047646462, 6], [0.006095515438480696, 2], [0.015567679611989524, 1], [0.4549680796955883, 5], [0.029962167865351642, 2], [0.00453135373056752, 3], [0.0071759990369378475, 4], [0.0016271118359050807, 1], [0.047746989325868454, 5], [0.04042396138879106, 4], [0.06363618342931258, 3], [0.09954096122074316, 3], [0.0018342570962363335, 1], [0.023071349061237728, 2], [0.004648027564729531, 3], [0.04665634767601388, 6], [0.07992764582706312, 4], [0.001074067705971129, 2], [0.32153815297355554, 7], [0.4608850399327907, 28], [0.19959358647067046, 7], [0.8332661945073115, 4], [0.004684858650329907, 1], [0.0002599047838910927, 1], [0.011852743898520568, 12], [0.06120505922309892, 7], [0.0613276605557105, 7], [0.06056681360967292, 7], [0.06372264784156287, 7], [0.04362739694978785, 7], [0.00368623504549515, 2], [0.0026085367531235803, 1], [8.031825338967273e-05, 1], [0.0007360793815587808, 3], [0.011559536024508018, 4], [0.0010594474705737892, 2], [0.009340341012530019, 3], [0.0007616611896011901, 3], [0.0148367694599426, 5], [0.00011059035300419629, 1], [0.007431660699277229, 3], [0.0012430648360951763, 1], [0.01219956025219407, 1], [0.01566965523740245, 4], [0.0018425595462554095, 2], [0.000727551602869824, 1], [0.16361540906657548, 7], [0.000988865403332131, 2], [0.359838794693869, 10], [0.12222780752916068, 11], [0.056925175162597486, 4], [0.046453228521215834, 5], [1.0, 31], [0.01827945132073218, 9], [0.07343955738100041, 9], [0.4503307526410866, 30], [0.45269550344188864, 22], [0.20413477625866278, 22], [0.0034401680846644768, 3], [0.15299792417286204, 5], [0.0015890768262119854, 3], [0.13062584481443734, 6], [0.09591527749656596, 15], [0.05811515039753967, 12], [0.13803916586095968, 13], [0.11351714026470461, 10], [0.0021279666440754993, 1], [0.0013316619253776194, 1], [0.004360643454039125, 5], [0.06142058531767093, 7], [0.0027879246819686133, 5], [0.4919624941645526, 23], [0.0012796172183009988, 1], [0.0040289315756113315, 2], [0.0023837683409130904, 3], [0.009298307472542119, 4], [0.0482711146582623, 12], [0.002006042449542631, 2], [0.007556052698811984, 2], [0.023153444567903744, 5], [0.010722361197213872, 4], [0.005219350726824032, 2], [0.00929187418841471, 3], [0.0011973816223036873, 3], [0.01462107707357017, 2], [0.01167786214890189, 2], [0.05880028187876725, 5], [0.011880756270630516, 4], [0.005252644616519294, 2], [0.022539360638401017, 5], [0.012132513018795733, 4], [0.0013830372949880398, 1], [0.007604309129300225, 3], [0.016973226060843633, 7], [0.07835595970555077, 8], [0.050744863993523334, 8], [0.008772610108348941, 7], [0.057515537146320905, 7], [0.08786626422001198, 27], [0.21704491482794938, 4], [0.008099355058451182, 3], [0.001458618741317179, 2], [0.008238703279785868, 4], [0.0002401095561174158, 1], [0.0050773692170626794, 3], [0.03577314564235172, 11], [0.07062704615114215, 4], [0.06952896150135277, 4], [0.06878690741332821, 4], [0.07111635705814925, 4], [0.005114756248684424, 2], [0.011414889562135318, 2], [0.006659450360981843, 5], [0.003603622802270704, 3], [0.000424801347989434, 1], [0.004269053129277965, 3], [0.0005863564378650098, 1], [0.007728647144635443, 4], [0.0019882810285677386, 3], [0.00030196763288807863, 1], [0.0003148856195354372, 1], [0.004562540945982812, 3], [0.0003717682071534169, 1], [0.0019115476193699975, 2], [0.002296448359759096, 4], [0.001446500016362333, 2], [0.0027543075398976757, 2], [0.0011013791304466778, 4], [0.00021922877374864208, 1], [0.00017328742335678477, 1], [0.0021055910742523026, 3], [0.009722542749863929, 2], [0.02949764859549533, 6], [0.007017578463332564, 8], [9.76740420999194e-05, 1], [0.00016800259069440351, 1], [0.00010376951205395805, 1], [0.0005626605043325035, 2], [0.015528696755503873, 6], [0.0006352745827380163, 2], [0.002071621384774734, 5], [0.016547727933475524, 7], [0.0004654580603716261, 2], [0.0002580350226233829, 2], [0.028557191191956727, 12], [0.0019310377302942149, 2], [0.003610918305619735, 3], [0.026458213527753505, 9], [0.0838757289878341, 12], [0.032860132979711264, 5], [0.05562176283719076, 9], [0.01827945132073218, 9], [1.0, 31], [0.030228299699309867, 10], [0.1118100438926125, 23], [0.15584275138081455, 10], [0.16558642224453468, 11], [0.03627862526587976, 5], [0.17809111034893568, 5], [0.001029057032908518, 2], [0.006179771732548211, 4], [0.022069574460263232, 9], [0.0270941874456185, 9], [0.024582666786458957, 8], [0.023894968604305514, 6], [0.0011718090427803854, 4], [0.0025539183560305398, 2], [0.007503840466078456, 8], [0.007716598291118097, 9], [0.005511161793787555, 1], [0.12823902198419956, 15], [0.0002354461660337641, 1], [0.0020047702069968987, 2], [0.012974459484260445, 7], [0.00373662357381458, 4], [0.01121134743565558, 6], [0.0011315089004701677, 2], [0.014791952326994103, 7], [0.0653442903989148, 4], [0.14311155415314497, 4], [0.1374943546662394, 6], [0.2434476039636459, 4], [0.12743652827447005, 3], [0.13898151187108904, 2], [0.15637487877344586, 5], [0.1481290129408056, 7], [0.282291706819227, 5], [0.0491042196633561, 5], [0.07603179843403607, 5], [0.06928839118929304, 2], [0.06576906138909897, 4], [0.15285086128742875, 8], [0.0408674722335682, 6], [0.008002659507285176, 1], [0.27781610677984525, 9], [0.28857714964988884, 8], [0.01649949498733437, 5], [0.3200389815263925, 12], [0.2018024010217051, 22], [0.011527889582838551, 3], [0.07457417810802602, 2], [0.07271086257793902, 3], [0.15665439605694173, 7], [0.020054781488235834, 5], [0.041889909725314506, 6], [0.021041307521405046, 5], [0.1275818122909468, 6], [0.1831302267668988, 4], [0.0183309625495068, 4], [0.00047499439373142817, 2], [0.00023675396980489866, 1], [0.14341700241743927, 3], [0.012273942453657831, 3], [0.07762092207731093, 5], [0.009589256060502387, 2], [0.07691875042014486, 5], [0.004475266007985015, 3], [0.1017665223346488, 7], [0.06550497678945129, 5], [0.023573077299828236, 4], [0.031306725812855825, 3], [0.09992794587764317, 5], [0.008752033043937478, 2], [0.009240315556596164, 2], [0.03583555665449088, 4], [0.03306897060246328, 7], [0.030501945079011175, 4], [0.012595058910778395, 2], [0.03698021425150724, 5], [0.001122677398640478, 3], [0.004392932474603762, 1], [0.0015989009716308525, 3], [0.0525921659025565, 3], [6.247281844854003e-05, 1], [0.01709955440089592, 7], [0.029070430108926185, 7], [0.011627837296948234, 3], [8.554087546627002e-05, 1], [0.0005671621783351787, 1], [0.0003338761202953414, 1], [0.0050765399563874975, 2], [0.012695695091614266, 3], [0.0042382407186927415, 2], [0.0060098286591947405, 3], [0.0020403919393158134, 3], [0.05233527467847245, 6], [0.033360691942959285, 5], [0.5499282370958044, 15], [0.004128196363972208, 4], [0.03708244655480545, 7], [0.19683210738965515, 11], [0.11957819444230214, 14], [0.06767263293955952, 5], [0.1971505743717161, 11], [0.07343955738100041, 9], [0.030228299699309867, 10], [1.0, 26], [0.15022366881315388, 20], [0.05701104687088794, 11], [0.07090095507959823, 11], [0.13740114864539127, 7], [0.03465062851114289, 5], [0.011368688779142929, 1], [0.05381973390967904, 9], [0.1188253677225583, 14], [0.15970719790948743, 11], [0.06667573240637532, 8], [0.008671189566536881, 5], [0.04340101210801542, 3], [0.0011666309044032974, 1], [0.0030228172309239285, 2], [0.002892814715262726, 3], [0.03672480395791079, 2], [0.08876187205097429, 12], [0.0014316537639813935, 2], [0.0026693329130568796, 2], [0.011031410553469147, 3], [0.007684052801681994, 4], [0.0007286648695300582, 2], [0.004007333370239634, 2], [0.033972430110607105, 7], [0.029760402289703447, 5], [0.012978254866646147, 6], [0.02351750667529902, 8], [0.0018124121453615989, 3], [0.06624636048404206, 7], [0.058230686811971966, 6], [0.23715794736745072, 11], [0.054752849264991764, 8], [0.0028461921372079113, 3], [0.012203765482451048, 5], [0.024879465358600656, 5], [0.0008663716176821001, 1], [0.0034990544926896128, 2], [0.03577016437997416, 10], [0.3560840010563466, 13], [0.05052257158133107, 9], [0.006806100888599047, 8], [0.020158179380140116, 1], [0.19085097246014968, 12], [0.5786460730471003, 56], [0.6408958967468743, 9], [0.18808373330582287, 4], [0.046984864735661366, 5], [0.04695373268688373, 6], [0.010582048428683825, 3], [0.011228613748248522, 5], [0.039837054671217106, 23], [0.04394540646821708, 14], [0.04488785801915005, 15], [0.04452492376017398, 14], [0.04648766014935115, 14], [0.05419275341235388, 4], [0.075057297331641, 4], [0.005188309243823991, 2], [0.045290601355912834, 11], [0.06553979249569547, 5], [0.0037890565624887464, 1], [0.03774959950650695, 5], [0.0026788760200147956, 2], [0.02738262462581359, 5], [0.07971916446514556, 2], [0.029032798749006508, 6], [0.04206115431474483, 5], [0.010367233440568249, 3], [0.016411864410886587, 3], [0.04602554128113853, 5], [0.00423688248854623, 1], [0.00045512637099305554, 1], [0.011440402720621941, 4], [0.008154203135924886, 6], [0.009560555376124952, 4], [0.0023920569340033474, 2], [0.009230910547695094, 4], [0.00038936244362004616, 1], [0.0010135312700468373, 6], [0.011300713642774286, 5], [0.0006379074671617262, 1], [0.001310514492975328, 4], [0.03174155691830008, 7], [0.00015941070914326225, 1], [0.0003636990743944108, 2], [0.008786572006104356, 11], [0.02293794452773258, 10], [0.0005880857448402635, 2], [0.0009156798216768292, 2], [7.127462711615528e-05, 1], [7.212906128136444e-05, 1], [0.00020656946113125472, 2], [0.0009566762480662227, 3], [0.0034063497505407193, 7], [0.00029496935187832077, 2], [0.004106020651114194, 6], [0.008275359796901664, 10], [0.024557179728475733, 7], [0.009165219373309861, 5], [0.2830354957610079, 19], [0.012992930241527714, 7], [0.021110366642513177, 12], [0.0008377103263969, 2], [0.2947750201183015, 17], [0.5570188215200769, 26], [0.06278424833168465, 5], [0.47916927701557566, 16], [0.4503307526410866, 30], [0.1118100438926125, 23], [0.15022366881315388, 20], [1.0, 63], [0.7225826470156327, 29], [0.726802616122364, 31], [0.10549406907409759, 11], [0.04999354950582217, 6], [0.011861997045967661, 8], [0.057735853789417466, 8], [0.19256255215253187, 28], [0.15965203637335912, 22], [0.22332375918419792, 25], [0.06125056214055917, 13], [0.01212178946915655, 8], [0.01626432138041687, 4], [0.07338669138721796, 12], [0.07915706357072157, 10], [0.013632408003560506, 9], [0.5696289247333745, 29], [0.0011684112150088645, 2], [0.013179631806597349, 8], [0.0038738238834194927, 6], [0.22291138309203856, 11], [0.051419794804441456, 14], [0.0050845328373032555, 5], [0.021883793502946777, 6], [0.3711542904483082, 10], [0.00632853603000457, 3], [0.015617832218151328, 5], [0.02149724179520257, 6], [0.000572989047214884, 2], [0.02398860290462488, 6], [0.024098777092301165, 5], [0.2582302120906676, 7], [0.049211064855440835, 2], [0.005493136090491417, 2], [0.006004462707254613, 3], [0.011258167798730892, 3], [0.009331819642982717, 2], [0.007621170312573415, 5], [0.4377855442214253, 8], [0.038314934985391444, 7], [0.00014029804856139052, 1], [0.17481858806491257, 8], [0.35476271953388594, 31], [0.8877057276740841, 8], [0.3997597288735445, 3], [0.03141254543018021, 12], [0.003642899008746294, 6], [0.004347303417232428, 6], [0.004092658381560529, 6], [0.004268030760358243, 6], [0.018199646205964776, 7], [0.0007979170730360665, 1], [0.0032892217073651935, 1], [0.0008439436383566043, 2], [0.003981512561481752, 5], [0.0015094788683293829, 1], [0.03654511658292366, 7], [0.00017063599986238544, 1], [9.158409840507357e-05, 1], [0.0005671570008392006, 1], [0.00015240186748111532, 1], [0.007447455119252671, 9], [0.0010871364358418685, 2], [0.0001539926643030452, 1], [0.00021624363647179383, 1], [0.003598990675220583, 5], [0.00022571599815472107, 2], [0.006301405228036396, 2], [0.011611471103683147, 6], [0.00041221298296885997, 1], [0.18119902011139116, 9], [0.0003131094873878507, 2], [0.0030981039744838214, 4], [0.00045558418971648317, 2], [0.2389211406307289, 11], [0.5023960253684195, 11], [0.022416744444455898, 2], [0.1688722889003018, 7], [0.45269550344188864, 22], [0.15584275138081455, 10], [0.05701104687088794, 11], [0.7225826470156327, 29], [1.0, 40], [0.9186250923821146, 32], [0.012825133909953419, 7], [0.03248661646806102, 4], [0.0015541663077136302, 3], [0.06657223395299919, 6], [0.07538370423659022, 18], [0.06800832937863181, 16], [0.0926282698072325, 16], [0.049816390938421266, 10], [0.0072099893350873545, 6], [0.015799567808816483, 2], [0.006816458499313545, 6], [0.020532864834200627, 6], [0.0025634739087471397, 5], [0.7390353697534838, 19], [0.0001235319712562559, 1], [0.004669382939401067, 3], [0.0005245389884687943, 3], [0.041003184051977164, 9], [0.025974813048559094, 13], [0.03035927045106904, 4], [0.0004947004137277796, 2], [0.03604508634054142, 6], [0.005171685189631448, 3], [0.0209203473911097, 5], [0.029224094052561725, 6], [0.0005388916785523289, 2], [0.024521233062896247, 6], [0.026674032513100604, 5], [0.2719478029234525, 6], [0.013399748934871208, 4], [0.004020663331880282, 2], [0.004863264592279183, 3], [0.0031809865558351516, 1], [0.0029237236298542434, 1], [0.004980641877311987, 5], [0.4719952650174602, 7], [0.020681133172007583, 6], [0.13702213614908568, 6], [0.31738263450453064, 31], [0.9071379443537972, 6], [0.06442309753796287, 3], [0.010661804037661034, 1], [0.003172921127343096, 1], [0.00017275983787112727, 1], [0.0006160621202544933, 1], [0.049454118090091065, 13], [0.013988257868290792, 6], [0.014277951468245146, 6], [0.014232952376927972, 6], [0.014803849671912951, 6], [0.002365468119727195, 1], [0.004131401501585832, 1], [0.00015289715681271175, 1], [0.028597314161327922, 9], [0.02080654045145495, 3], [0.0015280834333372569, 1], [0.0014983645765719049, 1], [0.00195657145890539, 1], [0.0012362152392252823, 1], [0.00029051899551840743, 1], [0.0004945787959413834, 1], [0.001992321442842121, 1], [0.0006420457842090555, 1], [0.0004168233472703723, 1], [0.0005240147912740286, 1], [0.00014997422675210484, 1], [0.0006268288435190551, 1], [0.0011865931212605295, 2], [0.004966838998240474, 5], [0.001470115819155093, 3], [0.03829858074546033, 7], [0.00014654245796741342, 1], [0.012118181607899015, 10], [0.0037892505691323403, 3], [0.00033761044008898713, 2], [0.0001898849143950083, 1], [0.00041341509712202606, 2], [0.0012101008089623738, 2], [0.005871037877116501, 7], [0.0005552094848142462, 2], [0.0016290762390850121, 3], [0.007453065698396423, 7], [0.005672245258511497, 3], [0.0011980031015474811, 1], [0.17794653016188336, 11], [0.0021935441432074858, 1], [0.009775340035052642, 6], [0.00020560953768547426, 1], [0.2138084312700157, 12], [0.5204399691999482, 12], [0.07785858154212927, 3], [0.23684990814952742, 8], [0.20413477625866278, 22], [0.16558642224453468, 11], [0.07090095507959823, 11], [0.726802616122364, 31], [0.9186250923821146, 32], [1.0, 38], [0.023182361480699618, 7], [0.0478353265209511, 4], [0.002079090099229754, 4], [0.015340968407862136, 4], [0.07920691502704903, 19], [0.08281724856940796, 17], [0.09558797226093148, 16], [0.025335957533872633, 11], [0.009882111068225407, 4], [0.000994855137074681, 1], [0.016374521066695118, 1], [0.000660478288644686, 2], [0.014045990588407284, 8], [0.0035687103985012686, 6], [0.6927646020756858, 19], [0.00011583002830611777, 1], [0.0040855124094469845, 4], [0.00024405791142903522, 2], [0.025605078677037915, 6], [0.031259727793914165, 12], [0.029915461215431267, 5], [0.0010110333887924853, 3], [0.04706388584812521, 6], [0.2855556607075043, 6], [0.0004059032086177284, 1], [0.126870866956668, 8], [0.0029770449785842964, 4], [0.03066703269719427, 7], [0.0039446148379098074, 5], [0.010980498052872012, 4], [0.010869095117342097, 5], [0.00037123701414590245, 1], [0.000415815309215799, 1], [0.0005612075461178024, 2], [0.0020982126515290255, 2], [0.036643728075818886, 4], [0.01107163288836354, 9], [0.007674152063764952, 6], [0.06688721891348379, 9], [0.004921252215459988, 3], [0.02232444705250089, 13], [0.01700004136378831, 8], [0.019390320912912165, 8], [0.04773131000266582, 11], [0.036579891522938335, 10], [0.013765578651878779, 10], [0.01601012575908806, 8], [0.014676448176067603, 6], [0.022835433872259506, 12], [0.018846430839962566, 8], [0.016241021607748173, 8], [0.017971148425555524, 7], [0.02254171027122866, 10], [0.02381426066150231, 9], [0.025600691864268575, 9], [0.02915522452253817, 7], [0.4013442810183225, 8], [0.039143215618800055, 8], [0.07229969669967486, 16], [0.008418898918826878, 6], [0.026669767764726494, 5], [0.0057273082142889785, 5], [0.03966553191502812, 15], [0.03797538297427303, 16], [0.01254572558614548, 10], [0.005300165406078345, 5], [0.014591902178663197, 4], [0.016049360905587902, 4], [0.14281003679339788, 11], [0.04030579619937723, 10], [0.025449611860813792, 3], [0.025773009657148845, 7], [0.016390255554880984, 6], [0.03805936841859941, 4], [0.020371335237425736, 10], [0.015333487640707131, 8], [0.00016324475572054622, 1], [0.001585013858550795, 1], [0.009115505429007319, 6], [0.005166523195326205, 4], [1.0, 32], [0.020262797243814083, 8], [0.004421497098125223, 4], [0.010591744237084892, 8], [0.025990654834343332, 6], [0.008011022880546666, 6], [0.019467392220231593, 5], [0.0007152441327478331, 1], [0.004599279556903754, 1], [0.009725603617193735, 2], [0.0055571270763585985, 1], [0.007202600031149625, 1], [0.006003862804976353, 2], [0.01681233459405117, 3], [0.0055786005777489055, 2], [0.002897699502998529, 1], [0.010147180127301272, 2], [0.0010512419946371707, 1], [0.014552613191127304, 2], [0.12804981878578214, 12], [0.00043156817820983763, 1], [0.0522260752345435, 3], [0.18169215585436302, 5], [0.003057028467211949, 1], [0.003012859765327273, 1], [0.0033786426194745613, 1], [0.0022870879504797064, 1], [0.010281559435755233, 4], [0.0006677452262033285, 1], [0.07076814046855412, 2], [0.016136412006411936, 2], [0.0011097969371713298, 2], [0.002619814295698977, 1], [0.00340905273676748, 1], [0.0023505820166090444, 2], [0.0032346294854861683, 2], [6.484046542422443e-05, 1], [0.006779689502563448, 7], [0.000329847513247497, 1], [0.0002594891510932822, 1], [0.0029180436888432606, 2], [0.0014031102598200073, 3], [0.0002142132359326909, 1], [0.021956193241937157, 1], [0.0065012055263816045, 3], [0.018453613522648384, 3], [0.006334299939544428, 3], [0.02119445084130981, 4], [0.00043295532951578814, 1], [0.013674301459502118, 3], [0.06860444690345371, 5], [0.047058028388612394, 5], [0.0003723931335647001, 1], [0.20934474300045622, 4], [0.0034401680846644768, 3], [0.03627862526587976, 5], [0.13740114864539127, 7], [0.10549406907409759, 11], [0.012825133909953419, 7], [0.023182361480699618, 7], [1.0, 12], [0.003133124237008714, 1], [0.0006407433682759162, 1], [0.055519692885148346, 3], [0.31274896975998434, 8], [0.5369579716390854, 8], [0.2634770162538483, 8], [0.021061774583001684, 2], [0.029785103947420417, 3], [0.01141438375576847, 2], [0.007169905401452645, 1], [0.00013174932893552217, 1], [0.02370067716792286, 5], [0.009175058346040224, 1], [0.08264881024505241, 4], [0.006377595614562137, 2], [0.00029695932607705686, 1], [0.0008694461863730297, 1], [0.058857146107057945, 5], [0.00047608128260374807, 1], [0.010613583482369493, 1], [0.006097473635023685, 2], [0.0005690748238380372, 1], [0.0007381042063479557, 1], [0.009894376496558685, 2], [0.007928192648778276, 2], [0.10524025428157635, 3], [0.0012438414274785023, 2], [0.13150596792001693, 4], [0.08593684773433127, 7], [0.021255204190202, 2], [0.0008094965434958008, 1], [0.0005134140217742418, 1], [0.001452268359375257, 2], [0.0005085189687026225, 1], [0.0012735178566126947, 1], [0.0005352015001673031, 1], [0.00038384636992925387, 1], [0.00033926047723555595, 1], [0.00043155055557953686, 1], [0.0007583505199632853, 1], [0.00012806780891039157, 1], [0.00039673312390345414, 1], [0.00019053545640983666, 1], [0.0004622621338176702, 2], [0.00014681332152572781, 1], [0.00027164900978667055, 1], [0.0003076680300638027, 1], [0.008771132440125388, 1], [0.003573020494907154, 2], [0.0075404534259823465, 2], [0.046761844657101474, 2], [0.008108460722096152, 1], [0.0016822518341005415, 1], [0.00019829937533264724, 1], [0.039846256298910476, 4], [0.07514534225879173, 2], [0.009259155580603565, 4], [0.30209501609607653, 3], [0.10136199819580152, 5], [0.15299792417286204, 5], [0.17809111034893568, 5], [0.03465062851114289, 5], [0.04999354950582217, 6], [0.03248661646806102, 4], [0.0478353265209511, 4], [0.003133124237008714, 1], [1.0, 7], [0.004739893189506727, 3], [0.014022791946475889, 4], [0.004522690537421012, 1], [0.002110658511031734, 1], [0.6389006348331874, 6], [0.024753370290001225, 1], [0.000447316438986001, 1], [0.13158342982426277, 3], [0.0007975915751840642, 1], [0.001632041442735337, 1], [0.0012669104290044166, 2], [0.0003225690976420435, 1], [0.0005147836106825928, 1], [0.0023398715198902687, 3], [0.001302688567500359, 1], [0.0007412739587516518, 2], [0.0005338002783421106, 2], [0.0006212192804646839, 2], [0.0004986683415853897, 1], [0.0013888462618293046, 1], [0.00010197346559943426, 1], [0.00012095022555101086, 1], [0.9999999999999999, 16], [0.005102702742696307, 1], [0.002339509465907968, 1], [0.003358972100715945, 1], [0.002826736500258898, 1], [0.0036637370578463824, 1], [0.0017948446936762912, 2], [0.02035250890589712, 4], [0.009344662122494218, 1], [0.007698444928410972, 1], [0.01864947530105639, 2], [0.012899824156074642, 1], [0.00025956040548330713, 1], [0.001364163714248915, 3], [0.00013844181553947203, 1], [0.012075854912623788, 4], [0.09855073778488946, 3], [0.028859639540963867, 11], [0.0001445700037341617, 1], [0.0021862886882060293, 2], [0.023880126691468134, 3], [0.030091964500474317, 5], [0.004730424925667997, 3], [0.022819899479996093, 11], [0.027469060641662473, 8], [0.04313588707950394, 9], [0.03876063615095414, 9], [0.03598940897091405, 9], [0.02754939735832128, 3], [0.03781781576863265, 3], [0.002662543027776359, 2], [0.01971601457714733, 5], [0.0004138398326976174, 2], [0.013049191628799068, 2], [0.03821200454618725, 3], [0.01910644862981957, 4], [0.0015258405069180927, 3], [0.013707046385252318, 3], [0.01413713943865387, 3], [0.022107291984304726, 4], [0.00623299893557882, 4], [0.00912921463042318, 4], [0.023452863944571647, 4], [0.0024107790930365555, 2], [0.0005659769601568018, 2], [0.00579095087060221, 3], [0.0042989020712495985, 4], [0.004851623531567849, 3], [0.0013118168342909292, 2], [0.004347744790959241, 2], [0.0015301107312435994, 5], [0.006054431893508146, 7], [0.01299847496995097, 3], [0.014716176516125926, 2], [0.0011231392012895198, 2], [0.11770556723116142, 9], [0.0003233192513650606, 1], [0.00012041858015873807, 1], [0.00831426272062015, 2], [0.0017317865912897655, 2], [0.012005687845590425, 2], [0.010431870574067487, 8], [0.007824477872099158, 2], [0.010193428090700554, 2], [0.008207727649454462, 3], [0.0005050643931102419, 2], [0.012744664974151634, 3], [0.002714555459674388, 4], [0.009413177483846964, 1], [0.00016324533040841012, 1], [0.011807576290502145, 5], [0.005434694303004758, 1], [0.009958450870986735, 2], [0.0032549186166274517, 2], [0.00016656479548227398, 1], [0.005841860314191904, 4], [0.002176489838322298, 4], [0.029613826497610515, 3], [0.0011064671695496082, 2], [0.002618086134726101, 2], [0.00407046551906628, 1], [0.0025235353002728547, 2], [0.0015890768262119854, 3], [0.001029057032908518, 2], [0.011368688779142929, 1], [0.011861997045967661, 8], [0.0015541663077136302, 3], [0.002079090099229754, 4], [0.0006407433682759162, 1], [0.9999999999999997, 24], [0.007657232554608608, 6], [0.03619277378204091, 6], [0.007902791893818631, 6], [0.0008878221176441853, 2], [0.0002867353790898464, 1], [0.005802177578551486, 1], [0.005587212219473427, 4], [0.02499027618480757, 6], [0.04603320089457661, 6], [0.004667008435923405, 2], [0.004565861491745177, 7], [0.02838143341922324, 7], [0.0053280179295475735, 6], [0.07046990151033236, 6], [0.0008018324386801216, 1], [0.041373446740237185, 6], [0.001747548159513367, 5], [0.012488960236250022, 1], [0.11963245191431938, 2], [0.09949584135612875, 2], [8.609325148524863e-05, 1], [0.01439080959524547, 1], [0.08375937637965038, 1], [0.023448282901474875, 3], [0.002448194491620848, 1], [0.03581993193046165, 1], [0.01668384629729298, 1], [0.028587676600910845, 2], [0.0002431872613026578, 1], [0.0007536088454168457, 1], [0.02172702730312946, 2], [0.01841129888070921, 3], [0.038366885936451996, 4], [0.06361265630244999, 5], [0.0728002259017943, 10], [0.038172457800110665, 5], [0.15748578064908683, 3], [0.010668224740750992, 2], [0.01662989491846959, 3], [0.04459910548161299, 5], [0.014646123610476645, 3], [0.0006978362103397597, 1], [0.053403545846292914, 4], [0.011001037474665212, 2], [0.04371569947390398, 4], [0.00018851079407627977, 1], [0.01705319394105965, 2], [0.015073531487155269, 2], [0.0448185055317059, 4], [0.03129117924400375, 3], [0.03528322290247131, 3], [0.028853788487893585, 3], [0.10604122756839224, 3], [0.023377269888168975, 3], [0.03524584936001017, 3], [0.04217049655135773, 4], [0.03914406677688857, 3], [0.03157499427651214, 3], [0.035040869247972666, 3], [0.03449030377628916, 3], [0.028856496833763075, 3], [0.03167328967368472, 4], [0.028488459266357652, 3], [0.022287444835818924, 2], [0.020238514940510065, 3], [0.00019878922390569468, 1], [0.0006089887598040269, 1], [0.0006695518443911461, 1], [0.0009583247464189829, 2], [0.004644072106743668, 1], [0.00013636353499094247, 1], [0.0005944756553822271, 1], [0.0023080099833259924, 1], [0.002455239429859913, 2], [0.004127686574085871, 4], [0.0014810394684623687, 2], [0.059022956262036325, 8], [0.0007091132613572448, 1], [0.0036361969728325363, 2], [0.086501172806786, 7], [0.02434080923296158, 6], [0.004422717378034927, 2], [0.10435125181248102, 7], [0.13062584481443734, 6], [0.006179771732548211, 4], [0.05381973390967904, 9], [0.057735853789417466, 8], [0.06657223395299919, 6], [0.015340968407862136, 4], [0.055519692885148346, 3], [0.004739893189506727, 3], [0.9999999999999999, 14], [0.01156875489372876, 4], [0.016447384304225633, 3], [0.005964224475744719, 3], [0.015086458279527194, 1], [0.004992538610166923, 1], [0.0024292533728764287, 1], [0.04848462056726402, 5], [7.849525238555396e-05, 1], [0.000242805121390597, 1], [0.060013855132069, 7], [0.0024708556209686316, 1], [0.0025004537341434332, 2], [0.02497918124819649, 2], [0.0011562401860819814, 2], [0.000849016367431184, 1], [0.044272293314883686, 3], [0.010317618084000975, 1], [0.01008669582871677, 5], [0.02070053140643627, 6], [8.369136893103023e-05, 1], [0.025743491171773363, 4], [0.020506544251923407, 4], [0.042371331866731754, 1], [0.004252501389339706, 3], [0.0017579415949041455, 3], [0.019332594819788655, 2], [0.01596752237072134, 2], [0.04233728793705003, 7], [0.03246871478787902, 4], [0.021886692422782194, 7], [0.0098587377580896, 3], [0.0030145134913660016, 4], [0.015688697116478374, 19], [0.00218881657837205, 2], [0.0589305229070079, 24], [0.03690883046106556, 12], [0.21456324448434813, 50], [0.00021742556087881725, 1], [0.1627925237698808, 13], [0.02839761186139692, 14], [0.027154490951158645, 18], [0.024067575579163808, 12], [0.004488696849470855, 8], [0.4044704911578546, 32], [0.013132746724895774, 15], [0.019188917633993774, 17], [0.02015581955149134, 17], [0.014748543845768661, 15], [0.06398630297857756, 12], [0.034811348479296685, 12], [0.011511876548123483, 13], [0.08171107310082915, 21], [0.02518513298384009, 18], [0.24922961643077501, 17], [0.03004317275338744, 10], [0.025338088600625096, 15], [0.02667316725358254, 11], [0.02564622125543614, 13], [0.008922076603808959, 16], [0.028779674544305, 12], [0.02842282944191421, 18], [0.03224080681903614, 17], [0.027313251250188752, 13], [0.02618309823350622, 16], [0.02944725655755576, 9], [0.028464144416020767, 10], [0.026821348996836913, 11], [0.030894265429550885, 17], [0.031277411566755876, 13], [0.02445141076628298, 9], [0.029899646220785284, 12], [0.20611862545431398, 19], [0.03557504466901974, 18], [0.005768712958645829, 3], [0.0037174825292786593, 11], [0.26951751611744595, 10], [0.248936802285926, 3], [0.040839790784562964, 6], [0.025904242672084774, 8], [0.06671355289887124, 9], [0.061002227716305264, 10], [0.005894779652474159, 3], [4.73872724487879e-05, 1], [0.00017951925867344787, 1], [0.010013938181820756, 11], [0.055048620907352346, 30], [0.04630044361999903, 9], [0.0006017675605650905, 3], [0.00025916682633223063, 2], [0.05573590182859908, 20], [0.07990049449695555, 12], [0.0014547898623853096, 4], [0.0045166283890998825, 5], [0.005942095064500172, 9], [0.010569726845117594, 9], [0.016169438492579864, 9], [0.010382820139861684, 5], [0.009448765707633443, 4], [0.009641236628492419, 7], [0.08835573997383238, 15], [0.046706192017792594, 17], [0.017925536945550394, 8], [0.081172800050816, 8], [0.10510882437336186, 19], [0.033548264674501525, 6], [0.07336538446123923, 10], [0.17699836766677965, 13], [0.01281145759743263, 4], [0.04129307423916237, 6], [0.09591527749656596, 15], [0.022069574460263232, 9], [0.1188253677225583, 14], [0.19256255215253187, 28], [0.07538370423659022, 18], [0.07920691502704903, 19], [0.020262797243814083, 8], [0.31274896975998434, 8], [0.014022791946475889, 4], [0.007657232554608608, 6], [0.01156875489372876, 4], [1.0, 126], [0.6193499679340118, 37], [0.7666705483392919, 32], [0.028604268248833394, 8], [0.06208206210330023, 10], [0.02124634795772395, 11], [0.013639259688898848, 12], [0.006574361584404939, 1], [0.09478988038380835, 30], [0.11421815635116618, 21], [0.007138918021013171, 8], [0.012539647869591388, 3], [0.03790832168544808, 12], [0.0030460069036164937, 4], [0.3426511514359769, 20], [0.0013359603869192334, 6], [0.2352467783639487, 18], [0.05152306966785904, 19], [0.005072509722351495, 9], [0.1164944277710488, 27], [0.04061042591948574, 11], [0.007456310296289823, 2], [0.012059246124089654, 2], [0.025629565676368357, 3], [0.019749188040993945, 4], [0.018410088962934577, 4], [0.020984181305198225, 3], [0.005565357476633588, 5], [0.013567389571225438, 2], [0.01112608068685151, 2], [0.02074453715226917, 2], [0.029385061735434596, 3], [0.028341866817288522, 5], [0.01318363063567062, 3], [0.00343497390741371, 3], [0.02286462409388302, 8], [7.622711136902015e-05, 1], [0.025125070914837, 11], [0.02895252294883865, 3], [0.17155253084847463, 23], [0.000102076939645865, 1], [0.16557460257727052, 6], [0.004030421024839044, 8], [0.0018022139004969784, 6], [0.0031537071497631172, 5], [0.0008065454157890009, 4], [0.42796926620458153, 14], [0.01374100729901456, 8], [0.018687149897416017, 9], [0.018953564227267378, 8], [0.015991659635976888, 9], [0.004663929852637134, 5], [0.007090789483853524, 6], [0.010140520675356382, 5], [0.029509793034788664, 7], [0.004942836510410456, 7], [0.15072784309403164, 3], [0.001887675653137606, 4], [0.003176234545645459, 8], [0.0035826023315290436, 5], [0.004009685475384059, 8], [0.0011300410175280353, 9], [0.004928117013561577, 9], [0.02251519817276072, 8], [0.026953594820054216, 7], [0.022827242709792906, 5], [0.0033797844771960013, 10], [0.003056908086860228, 4], [0.003360787856046029, 5], [0.004318906836136513, 7], [0.004608213127362392, 7], [0.004305762294687494, 6], [0.002571588153407742, 3], [0.0046086158962365025, 6], [0.015074991726170276, 9], [0.024779281420645814, 11], [0.004251016141452469, 2], [0.004317261931294845, 6], [0.0075675652247256045, 4], [0.00805786020579944, 5], [0.012100889258251571, 3], [0.0033373743854540456, 7], [0.003024272837396158, 5], [0.013755744055382055, 7], [0.017035326005392013, 13], [0.0006903341955050081, 1], [0.0004206991830030622, 2], [0.0003343381387406058, 1], [0.0004141521444118018, 1], [0.003919258939211482, 8], [0.004772695470138595, 7], [0.0007363948094985867, 3], [0.0006999253634592499, 3], [0.005155640255449663, 5], [0.011515898016071729, 4], [0.006419300358621929, 5], [0.00010181826852271709, 1], [0.014384271971332664, 3], [0.010632031996992088, 4], [0.05728050638525074, 6], [0.024773924964690643, 9], [0.011701742060946402, 6], [0.0015721567883624765, 4], [0.027890722016884202, 6], [0.0012843596878092055, 1], [0.07484594524539298, 9], [0.18938849313357664, 12], [0.000881045232078138, 2], [0.04425886296909089, 4], [0.05811515039753967, 12], [0.0270941874456185, 9], [0.15970719790948743, 11], [0.15965203637335912, 22], [0.06800832937863181, 16], [0.08281724856940796, 17], [0.004421497098125223, 4], [0.5369579716390854, 8], [0.004522690537421012, 1], [0.03619277378204091, 6], [0.016447384304225633, 3], [0.6193499679340118, 37], [1.0, 53], [0.7249600183515649, 20], [0.03755129142924364, 8], [0.02628127058527895, 4], [0.005447459430871628, 5], [0.004486623084080125, 7], [0.01625957481844332, 1], [0.0012386705068442104, 3], [0.03576289629944373, 7], [0.0029775965222948297, 4], [0.029678955704750355, 11], [0.0003303955065981577, 4], [0.007293639258303489, 6], [0.00042776050842028554, 4], [0.050710701439935356, 5], [0.021168832217863164, 9], [0.0024276706943108114, 3], [0.013509973424897055, 10], [0.052801064317870655, 8], [0.015775168176517546, 3], [0.018633702411655677, 3], [0.03420478498976025, 4], [0.0002048239156450122, 1], [0.04384691351695491, 4], [0.035862541325707306, 4], [0.06633514556784773, 2], [0.001908384788913328, 1], [0.001502729562408394, 3], [0.029414258061731473, 3], [0.02339518395643066, 3], [0.03790188864361993, 2], [0.05371039403279586, 3], [0.021832026442691537, 5], [0.010580008009848983, 3], [0.001543096953656982, 2], [0.015512166176950499, 7], [0.001041810100763989, 3], [0.03249603248231046, 11], [0.0117486240344846, 5], [0.17814970864995014, 27], [0.13779618382341757, 5], [0.027660841679901838, 2], [0.007562544901679574, 4], [0.018825634961797913, 3], [0.0011975009597364244, 1], [0.5172816435067169, 20], [0.013759072718268234, 7], [0.018343836935627432, 9], [0.0184746461219171, 8], [0.014602093567624614, 8], [0.02707131584421272, 7], [0.014051083593867732, 3], [0.014820274764330567, 2], [0.08096843634401947, 11], [0.012337658514621052, 6], [0.199664823675561, 5], [0.006857751302727663, 2], [0.020516351402520352, 3], [0.020086614320366514, 2], [0.02479608576504312, 4], [0.0014770807946401826, 5], [0.02787377874606952, 4], [0.013411921343990739, 4], [0.014040328275677446, 4], [0.014533311750232467, 2], [0.019643898999420425, 3], [0.021116511063135213, 3], [0.020837177564105525, 2], [0.026243645246822322, 4], [0.025796469064046073, 4], [0.02637001168024004, 4], [0.02517421773392762, 3], [0.02986353741517431, 3], [0.0016705890153462064, 2], [0.014204905128439953, 2], [0.006675381988716861, 2], [0.009432451240729929, 4], [0.02007788331039619, 5], [0.0002691515664655817, 1], [0.0004302521582483246, 2], [0.0005272180282351812, 1], [0.009810422644112467, 6], [0.049283177272492276, 17], [0.0008079311628893203, 1], [0.0004953177734291933, 1], [0.00011236985236929313, 1], [0.0025399081072247794, 3], [0.001042900087916203, 3], [0.003712200887405521, 4], [0.013735694105927784, 6], [0.007261793569238668, 4], [0.007039130696818202, 3], [0.015199451421259842, 6], [0.07313484543776518, 11], [0.0363576374983543, 13], [0.0033381013917487073, 2], [0.006730879468682073, 3], [0.026145497420337296, 7], [0.019363576654487097, 3], [0.03494961453834738, 6], [0.1543074888611477, 8], [0.0009306408109897881, 1], [0.01409302157650144, 3], [0.13803916586095968, 13], [0.024582666786458957, 8], [0.06667573240637532, 8], [0.22332375918419792, 25], [0.0926282698072325, 16], [0.09558797226093148, 16], [0.2634770162538483, 8], [0.002110658511031734, 1], [0.007902791893818631, 6], [0.005964224475744719, 3], [0.7666705483392919, 32], [0.7249600183515649, 20], [1.0, 49], [0.03787882126232982, 8], [0.011911370881903489, 5], [0.005196217378431075, 5], [0.022631493480589016, 2], [0.04673624859378705, 11], [0.10233511304834889, 10], [0.0025174963496894403, 3], [0.028521883972673405, 14], [0.00011512419350625265, 1], [0.07635196737175576, 8], [0.0044533557839981875, 6], [0.0984755286224409, 9], [0.04405808356882292, 8], [0.0035846784505456394, 4], [0.03985367849716299, 8], [0.03570076858640123, 5], [0.005765295246724256, 1], [0.013861316399325375, 3], [0.014483289299887037, 3], [0.010210863787264246, 3], [0.06801626017441399, 3], [0.00768407773601373, 1], [0.0045574295693358415, 1], [0.006445798274068568, 1], [0.00020320825945838042, 1], [0.003078902073190011, 2], [0.008645399658938355, 2], [0.0050301528187423625, 2], [0.03422398201594821, 2], [0.06314741819852944, 11], [0.01398580030683267, 1], [0.11012292210120955, 2], [0.022999000052650157, 2], [0.0157238896495793, 8], [0.03151376355050493, 4], [0.031348353490019444, 4], [0.0302782984374705, 4], [0.03202608005394522, 4], [0.016149668647465084, 1], [0.0013548840078011967, 1], [0.01230225873971615, 3], [0.019977855920246722, 2], [0.001241461819593499, 1], [0.0009654194762753057, 1], [0.017644649262157384, 3], [0.009846931099877181, 3], [0.002291361263508933, 4], [0.005489313304412324, 4], [0.007766235984838824, 2], [0.0015007656184141316, 1], [0.002291105965288626, 2], [0.0032029926833771704, 3], [0.0004141659971184457, 1], [0.00011326367457524984, 1], [0.00153031854275846, 3], [0.016190566969562892, 4], [0.0006191237816246069, 2], [0.0037459159526316414, 3], [0.004071313128892921, 4], [0.028565421918861463, 3], [0.00458253827586321, 1], [0.008922914331430566, 2], [0.11374264739332976, 4], [0.027570508816693935, 4], [0.01124426499569187, 1], [0.011517472203246696, 1], [0.11351714026470461, 10], [0.023894968604305514, 6], [0.008671189566536881, 5], [0.06125056214055917, 13], [0.049816390938421266, 10], [0.025335957533872633, 11], [0.021061774583001684, 2], [0.0008878221176441853, 2], [0.015086458279527194, 1], [0.028604268248833394, 8], [0.03755129142924364, 8], [0.03787882126232982, 8], [0.9999999999999998, 18], [0.0002397945855258544, 1], [0.0015262856315098124, 1], [0.004012067234873539, 1], [0.024973939356522378, 6], [0.0007044079244473491, 1], [0.05687302807900165, 10], [0.00023482926304827507, 1], [0.0015524240797304071, 1], [0.00015157986094048714, 1], [0.01763576266075145, 4], [0.009412328169609475, 6], [0.0011872192389577802, 2], [0.0012060403391046337, 3], [0.09776996663893509, 6], [0.007115971263981665, 2], [0.0074967938234605045, 2], [0.001400184285482171, 1], [0.022152418613725227, 3], [0.0012307452192194589, 1], [0.00281828068463243, 1], [7.88350181013205e-05, 1], [0.03436731446866057, 5], [0.0027275292811651157, 1], [0.002517368280237758, 3], [0.020226895623845446, 5], [0.09622504755636599, 16], [0.000860364712220325, 2], [0.017385042866890847, 2], [0.0006770770512204228, 1], [0.0016193147597556225, 2], [0.0002467267592021937, 1], [0.01860892492806084, 7], [0.006068306836302125, 8], [0.006382304538757226, 8], [0.006018216655174427, 8], [0.008721344167854087, 9], [0.0014501108432495634, 1], [0.0009105051601250171, 1], [0.0010467369179248426, 1], [0.0028592907684475864, 3], [0.029730651023019788, 2], [0.0016012536860183643, 1], [0.0018012430827600778, 2], [0.0032196806551611505, 2], [0.001841463147867013, 2], [0.0008979617719859008, 1], [0.0017129146483228432, 2], [0.0013758037282516028, 2], [0.001279296066754329, 2], [0.00187131798906763, 2], [0.0007255216601874955, 1], [0.0005338041252609093, 1], [0.0034940090981825777, 2], [0.00035978143677749963, 1], [0.0005550138122744786, 2], [0.018914018261736408, 7], [0.004338878516638552, 8], [0.023864483144651186, 5], [0.021858803165012205, 2], [0.06306003095968411, 3], [0.020797907472978355, 9], [0.0007405360275394202, 1], [0.026516861021745115, 12], [0.0035342381965097524, 3], [0.005929155149840509, 5], [0.009467909343296024, 8], [0.003734436018720288, 6], [0.012578604487485058, 3], [0.0027916776509177644, 3], [0.0035267421994938856, 3], [0.0009212666154839001, 3], [0.007669392914252736, 5], [0.0028418607496978753, 4], [0.0014806017389449194, 3], [0.008866247902750823, 7], [0.004029347426486155, 6], [0.01699756059465073, 3], [0.022515201619533527, 6], [0.015625415939106678, 12], [0.0029851373392987264, 3], [0.009671189100580535, 3], [0.004583193350796727, 3], [0.007853956177196432, 3], [0.04788150373556232, 4], [0.027074675225030504, 7], [0.003136895062755154, 2], [0.02118717974581474, 2], [0.011778712583081741, 2], [0.01874905473700994, 2], [0.0021279666440754993, 1], [0.0011718090427803854, 4], [0.04340101210801542, 3], [0.01212178946915655, 8], [0.0072099893350873545, 6], [0.009882111068225407, 4], [0.029785103947420417, 3], [0.0002867353790898464, 1], [0.004992538610166923, 1], [0.06208206210330023, 10], [0.02628127058527895, 4], [0.011911370881903489, 5], [0.0002397945855258544, 1], [1.0, 32], [0.00526041350674481, 3], [0.010860013807069687, 4], [0.024884068771567815, 9], [0.012709571377942075, 8], [0.046798960965175385, 12], [0.12277972322277153, 9], [0.0009584015898713639, 3], [0.00044611660777967504, 1], [0.10670045780240522, 7], [0.0004238918588736443, 1], [0.08019477778972495, 15], [0.010270629545162361, 10], [0.012639834188143148, 4], [0.11935916738712983, 12], [0.04001833146441783, 15], [0.0013327015549893992, 1], [0.003007844067592539, 1], [0.013871445089488586, 5], [0.008662831766228314, 3], [0.008546594936683046, 4], [0.0030592019438880663, 4], [0.001848676723160002, 3], [0.07094855159516404, 5], [0.016317561370300878, 12], [0.005890634214785531, 8], [0.0067591183162215174, 7], [0.0059650474902470775, 6], [0.006771664210380946, 7], [0.0160368083876215, 9], [0.000705535034193587, 3], [0.000626611432481046, 3], [0.009286815402292542, 3], [0.06071398423224621, 3], [0.006118909631085401, 5], [0.007721702432947349, 4], [0.00045989782231789706, 3], [0.00027683606708356736, 2], [0.0015111663311204334, 2], [0.008610557703666215, 8], [0.01108356448697125, 6], [0.005131009018763247, 4], [0.005709189030118837, 9], [0.0017234207749020276, 3], [0.006819468348648617, 4], [0.00026890739538112056, 2], [0.0012328519978618228, 6], [0.000985745768790445, 5], [0.0005853111415666565, 3], [0.0012422634679599299, 2], [0.009629000344144953, 4], [0.0825283934910909, 18], [0.0009623968644113033, 3], [0.020804372696754416, 6], [0.01900705429550748, 7], [0.030475240898806398, 8], [0.005946421680212224, 9], [0.005925039921300944, 11], [0.006255003890685787, 6], [0.010651614574046574, 5], [0.010623947333627712, 2], [0.0002165030836590117, 1], [0.0322060175440023, 6], [0.0018683000753154848, 3], [0.001981534333270139, 3], [0.06522505921409599, 13], [0.003911574680003258, 9], [0.0016673811545776832, 6], [0.006386466914743852, 5], [0.00423412684946186, 5], [0.04722086684272756, 15], [0.015097848372574928, 10], [0.020443429901188647, 9], [0.01321130021882756, 5], [0.03712867401059896, 8], [0.006984621345711361, 4], [0.0039830029746825805, 2], [0.09021353451917846, 7], [0.000994855137074681, 1], [0.010591744237084892, 8], [0.005802177578551486, 1], [0.02124634795772395, 11], [0.005447459430871628, 5], [0.00526041350674481, 3], [1.0, 35], [0.046071388639431256, 8], [0.03605520404533714, 8], [0.7395950593898715, 14], [0.0006584963497945016, 2], [0.04813018028447851, 9], [0.00854608065995736, 6], [0.013161125771438948, 3], [0.005724512691352124, 6], [0.008372547562059214, 4], [0.0019639190156446325, 4], [0.0014714555648693989, 4], [0.00321731217654157, 2], [0.006479345910657672, 2], [0.0067118760322313785, 3], [0.007073494471099673, 2], [0.004865752369934937, 2], [0.02644016329777656, 4], [0.017556713889013604, 3], [0.000761287118673183, 2], [0.008394110491725145, 1], [0.0006277168551256998, 1], [0.00389291351811689, 2], [0.16942009406996802, 10], [0.006347655923617255, 2], [0.013726519010270081, 6], [0.021704989487397273, 5], [0.006258150565093489, 4], [0.028161523044464024, 4], [0.018668620318933942, 5], [0.007389608811648863, 3], [0.0003155264898951811, 1], [0.003728764863261144, 4], [0.0012492813608944605, 5], [0.001672948026586969, 5], [0.0005790789108366001, 3], [0.006185086567249116, 7], [0.052069171538724396, 5], [0.07558367956100656, 7], [0.009529471522585408, 8], [0.02711258349312493, 8], [0.0027294319579167815, 5], [0.029854441726565335, 2], [0.007302300895033556, 4], [0.032441164938633395, 6], [0.0016785034342207906, 3], [0.021294738556547507, 6], [0.0027705954199799495, 7], [0.01977478686567503, 5], [0.04973993620269476, 7], [0.020483912370552228, 8], [0.020032172709812453, 5], [0.04240191361955959, 9], [0.005098235125700376, 6], [0.0012081485664747961, 3], [0.009416992966699855, 6], [0.00673683182839067, 8], [0.00901003576546339, 7], [0.00127970275727569, 4], [0.0064980387651689215, 5], [0.0008968183313549648, 4], [0.08155552167578792, 8], [0.009450725784639307, 6], [0.006823020404139998, 5], [0.0029890245234380276, 7], [0.011722421778214583, 5], [0.08001335481254711, 8], [0.007307620201949657, 5], [0.01670756339399865, 9], [0.017128783201031974, 8], [0.0013913572512660318, 1], [0.0038135491774937006, 3], [0.005816920476173457, 4], [0.016337846071632148, 3], [0.02420509319982581, 16], [0.0010983227355045692, 1], [0.00022425260060616122, 2], [0.11097198524493683, 6], [0.018343416203481365, 4], [0.021744727966444336, 6], [0.020707549264291976, 8], [0.009001792969589981, 5], [0.0034198429411842557, 4], [0.011055915386458587, 7], [0.0039322936139267175, 5], [0.0333430724566926, 8], [0.28053466643595654, 10], [0.35915346440146323, 13], [0.03552423579377475, 7], [0.10624362004600992, 8], [0.014814933772277683, 5], [0.0077230463940802675, 5], [0.014587021318553668, 3], [0.0015535765663039801, 1], [0.002314378899068057, 3], [0.01330498810299286, 3], [0.0005985128473057187, 1], [0.011019689271253644, 3], [0.003564059696348536, 3], [0.0013316619253776194, 1], [0.0025539183560305398, 2], [0.0011666309044032974, 1], [0.01626432138041687, 4], [0.015799567808816483, 2], [0.016374521066695118, 1], [0.025990654834343332, 6], [0.005587212219473427, 4], [0.0024292533728764287, 1], [0.013639259688898848, 12], [0.004486623084080125, 7], [0.005196217378431075, 5], [0.0015262856315098124, 1], [0.010860013807069687, 4], [0.046071388639431256, 8], [0.9999999999999994, 41], [0.009987235961459576, 2], [0.013318966318796985, 7], [0.01776292213595945, 6], [0.002405172142296382, 4], [0.012834637447319728, 4], [0.7591952673792465, 6], [0.006477733769105821, 5], [0.0006559498125107062, 1], [0.007343546411244261, 6], [0.16077339897947077, 7], [0.004609653039224778, 1], [0.0013748628337669718, 5], [0.0004504195432699507, 4], [0.002533257463670457, 1], [0.006247740616908604, 1], [0.03725219241346146, 1], [0.006748587422060225, 1], [0.003842981348972544, 1], [0.0056199970047521594, 1], [0.06489132663333422, 2], [0.05659431075174911, 2], [0.0013760815030575198, 1], [0.00892632886117316, 1], [0.009300396546751709, 2], [0.0034447490015295013, 2], [0.004939428525712676, 2], [0.0031259640778275276, 2], [0.0036277227678194065, 2], [0.06807596657798429, 4], [0.19434102920883606, 3], [0.24346807772853415, 3], [0.26532744957046417, 3], [0.2499134668286549, 4], [0.2740635704254977, 5], [0.02388523473476229, 6], [0.0014028898238185345, 1], [0.0029481799847099815, 1], [0.003248673231597303, 1], [0.0009799196545176617, 3], [0.006698464113495687, 1], [0.006819958219577352, 2], [0.005978635635842923, 2], [0.007504582203693869, 5], [0.002965232890159789, 3], [0.017711560198769367, 1], [0.006574361584404939, 1], [0.01625957481844332, 1], [0.022631493480589016, 2], [0.004012067234873539, 1], [0.009987235961459576, 2], [1.0, 12], [0.008028602192810905, 1], [0.0014206382356036149, 3], [0.024393228079247323, 4], [0.0012446098611169616, 2], [0.01926867908587934, 2], [0.0317854774013463, 1], [0.0015717545649436182, 1], [0.0016022159986141514, 2], [0.001050009674826782, 1], [0.00037335851785033457, 2], [0.007386151805771959, 2], [0.004711424540694093, 3], [0.01333878895250785, 3], [0.0028783795744145215, 1], [0.002371305280621388, 1], [0.08129516973473505, 4], [0.009366116704298485, 4], [0.006500612589461042, 5], [0.01363436973167736, 6], [0.0018187639829627521, 1], [0.09449641128887559, 8], [0.0012353728502870435, 4], [0.01313117444690353, 7], [0.03568662039977754, 10], [0.20538469664160885, 47], [0.005991591231533233, 5], [0.0015252546923490069, 2], [0.005119177941808639, 3], [0.013277441337149476, 10], [0.00472291171990982, 3], [0.07025604508143335, 28], [0.045933985022029354, 24], [0.05228737935630691, 26], [0.04995275427513287, 23], [0.0543201889492157, 23], [0.009825012524736167, 3], [0.0024229756631842427, 1], [0.008014205537949615, 5], [0.17581641893029246, 14], [0.0007383518716050359, 1], [0.0033085439719520806, 1], [0.009066738915769862, 7], [0.007511853303689218, 4], [0.009057391511289111, 4], [0.00804477260666153, 4], [0.031222762842416714, 3], [0.007315438328449783, 3], [0.007494822436846223, 5], [0.007599120501794586, 3], [0.007925809276885284, 4], [0.007555551655475711, 4], [0.008815847185326965, 3], [0.008913324451007542, 3], [0.00837366836015235, 3], [0.009072894910546189, 4], [0.00832116740070797, 3], [0.005681012681537781, 2], [0.007028641831974191, 3], [0.0022579591872726778, 6], [0.010006326746326679, 15], [0.002139789802152238, 9], [0.00012768960291600575, 1], [0.0037682576444781255, 3], [0.0005308654039047354, 1], [0.009432268701458173, 5], [0.015740898019041237, 10], [0.00010705446715014444, 1], [0.004975388470488123, 7], [0.00011232026097046154, 1], [0.0013995924047393894, 4], [0.011462413454438838, 5], [0.0063816659200735485, 9], [0.23681987237782184, 21], [0.0004914029172050592, 1], [0.08304184131521132, 4], [0.021731949154406873, 12], [0.002730513894031532, 3], [0.003524004426607532, 2], [0.005368216565917811, 8], [0.004208390810725811, 5], [0.01082516786502185, 6], [0.008675212676395096, 6], [0.004779369055553855, 10], [0.005422887109621234, 5], [0.006142110109969807, 8], [0.005169226012402356, 5], [0.007080838423572243, 10], [0.030841359783548555, 5], [0.20317998923941138, 9], [0.17125748408091868, 17], [0.09418240873849489, 6], [0.026989255139840403, 4], [0.03691861028286213, 3], [0.09786415464002726, 3], [0.004360643454039125, 5], [0.007503840466078456, 8], [0.0030228172309239285, 2], [0.07338669138721796, 12], [0.006816458499313545, 6], [0.000660478288644686, 2], [0.01141438375576847, 2], [0.02499027618480757, 6], [0.04848462056726402, 5], [0.09478988038380835, 30], [0.0012386705068442104, 3], [0.04673624859378705, 11], [0.024884068771567815, 9], [0.03605520404533714, 8], [0.013318966318796985, 7], [1.0, 69], [0.08259660293923002, 30], [0.030833423044135683, 6], [0.05951744220115491, 13], [0.0073027021723564385, 7], [0.0007462983918969561, 3], [0.07726756552900872, 23], [0.02941092953203582, 9], [0.2102072941771961, 22], [0.050248212191555675, 23], [0.006786611550508951, 5], [0.1558977110222132, 19], [0.11173292584219889, 10], [0.0009987059590504147, 2], [0.025791628242785018, 2], [0.020042771621261418, 2], [0.03407338442294108, 2], [0.061143252195432846, 6], [0.0006112163321522216, 1], [0.000572823937051084, 2], [0.0020610186038353194, 2], [0.004584953765445794, 4], [0.0015891780559058116, 2], [0.07454204554768966, 7], [0.048084230366012455, 10], [0.09836210723342978, 27], [0.0008811196129975992, 3], [0.0003609753568001607, 3], [0.002547961948859184, 1], [0.0637492026350957, 5], [0.06893358806960832, 27], [0.052627675832995865, 16], [0.05801081079680525, 17], [0.05632093059761968, 16], [0.055543657890425334, 17], [0.0005653669280898165, 1], [0.009846232885556087, 2], [0.001527268319641317, 5], [0.00015666170499274078, 1], [0.05512590333586936, 4], [0.00010762114806085754, 1], [0.00025640740572540125, 1], [0.00015518012913508065, 1], [0.01551951347660607, 1], [0.002382208071674563, 3], [0.0004251471175286938, 1], [6.67395426586992e-05, 1], [0.00030439694731344553, 2], [0.00203109124366647, 2], [0.03423536247357543, 11], [0.013184720087478377, 11], [0.008483766102857325, 7], [0.08037571629166441, 9], [0.006269963288773368, 8], [0.0004618277221377722, 1], [7.942522990044245e-05, 1], [0.0006879805530664086, 3], [0.0001129317371718266, 1], [0.0001916805500823575, 2], [0.012805021795001235, 8], [0.024327751094230042, 15], [0.009256228764140203, 2], [0.11826660204524385, 12], [0.00027812097579079287, 2], [0.00017942349902899028, 1], [0.0003231473142421498, 1], [0.004325461853145841, 5], [0.003459820053095627, 7], [0.008368726372394034, 2], [0.0064120914778903965, 6], [0.043020688023729235, 13], [0.01586118882752234, 7], [0.025296735448969546, 11], [0.021374067593272563, 7], [0.03146078786624524, 6], [0.00017884747635436152, 1], [0.00802400935793164, 2], [0.019659736003692137, 3], [0.02715056500430196, 3], [0.13976218586807077, 11], [0.00018451368884523172, 1], [0.0023907574247689738, 3], [0.00399231825713734, 2], [0.00013064353747668173, 1], [0.06147531103934845, 1], [0.06142058531767093, 7], [0.007716598291118097, 9], [0.002892814715262726, 3], [0.07915706357072157, 10], [0.020532864834200627, 6], [0.014045990588407284, 8], [0.007169905401452645, 1], [0.04603320089457661, 6], [7.849525238555396e-05, 1], [0.11421815635116618, 21], [0.03576289629944373, 7], [0.10233511304834889, 10], [0.024973939356522378, 6], [0.012709571377942075, 8], [0.7395950593898715, 14], [0.01776292213595945, 6], [0.008028602192810905, 1], [0.08259660293923002, 30], [1.0, 52], [0.0057832834626124225, 5], [0.051924000971677174, 12], [0.007203279203157505, 9], [0.010090690249993877, 3], [0.01767577634021273, 11], [0.005059917891576251, 6], [0.006685024772002079, 11], [0.13950999548122273, 28], [0.03024599846819319, 7], [0.014345386694957156, 8], [0.00309658302518114, 7], [0.001676851078442368, 1], [0.0017973862252013747, 1], [0.001955803504610645, 1], [0.002319392343865463, 1], [0.13800223538436046, 3], [0.0027356868832836678, 1], [0.00023850245122666072, 1], [0.0015957816567687348, 3], [0.011174013722438276, 5], [0.00882075609758709, 2], [0.0035452014917462414, 5], [0.005443962376951828, 2], [0.02857365016611664, 15], [0.011956824385677385, 7], [0.0005602802625824411, 2], [0.04857693556673057, 3], [0.022855002614273486, 2], [0.01406736062518855, 4], [0.005809088541339089, 2], [0.011816285440812214, 5], [0.061976809393788135, 6], [0.06373739443933811, 5], [0.07163638359673621, 5], [0.05190360574749115, 6], [0.028287226677084252, 2], [0.030102898925255923, 2], [0.005573521868421809, 3], [0.1405577005918383, 5], [0.03185344383226311, 5], [0.010625886875912044, 2], [0.016981553561694167, 3], [0.010191761663924905, 2], [0.011803103790890645, 3], [0.019810192271744353, 2], [0.023916454345042, 5], [0.014364818172697432, 4], [0.014979687387616016, 5], [0.024154583545242733, 2], [0.008632863486942428, 1], [0.009346163511052013, 2], [0.013086473273414995, 3], [0.006724996888424432, 2], [0.0006994830768493508, 1], [0.0029235434488844615, 1], [0.0171617556214202, 6], [0.1802212152517794, 11], [0.11960967998065795, 17], [0.18103539491344753, 11], [0.16286072719571115, 8], [0.009777569375111095, 5], [0.07290758241068004, 14], [0.00025409053197696053, 1], [0.26455148779703125, 22], [0.0668361325265884, 8], [0.06957046896181288, 7], [0.1765027229557705, 23], [0.1635062005743589, 21], [0.0946136066052509, 17], [0.1154395707974471, 6], [0.059353397357156217, 8], [0.1169593139707502, 10], [0.022836706813010806, 14], [0.13696911606571807, 14], [0.14854553413550745, 14], [0.055113905687730745, 9], [0.3673662688752796, 15], [0.06898198581034906, 20], [0.23341587780056738, 22], [0.11236045135728488, 18], [0.10385670599095569, 19], [0.13863712480673074, 20], [0.151384384167924, 21], [0.05479211712827363, 16], [0.17058233412716656, 21], [0.0304238790904061, 6], [0.022950068293858865, 5], [0.06239751474906481, 2], [0.0021030201372739797, 3], [0.004067079221027039, 5], [0.0015260302253765558, 3], [0.01470411091208844, 4], [0.004677684841905001, 2], [0.0027879246819686133, 5], [0.005511161793787555, 1], [0.03672480395791079, 2], [0.013632408003560506, 9], [0.0025634739087471397, 5], [0.0035687103985012686, 6], [0.00013174932893552217, 1], [0.004667008435923405, 2], [0.000242805121390597, 1], [0.007138918021013171, 8], [0.0029775965222948297, 4], [0.0025174963496894403, 3], [0.0007044079244473491, 1], [0.046798960965175385, 12], [0.0006584963497945016, 2], [0.002405172142296382, 4], [0.0014206382356036149, 3], [0.030833423044135683, 6], [0.0057832834626124225, 5], [0.9999999999999989, 61], [0.003143102577769976, 4], [0.006357939506369411, 3], [0.004328725451400759, 9], [0.013222809843030613, 8], [0.00048688062754743624, 2], [0.02834437899704071, 14], [0.19876674669894973, 12], [0.03915475632899445, 3], [0.015208293160793463, 7], [0.011345966685709261, 11], [0.00247405794721349, 1], [0.05780962407221181, 10], [0.0009470408067295464, 2], [0.005109332228707947, 5], [0.18012831853270558, 7], [0.001997173062670292, 3], [0.0023195781977258492, 3], [0.0023963246817632323, 2], [0.0022880899452876347, 2], [0.0009166569995982953, 2], [0.001685403281690399, 2], [0.0012798898629783316, 3], [0.022575745595055773, 16], [0.0001206559828145881, 1], [0.0033755513857469254, 6], [0.014761036130368048, 13], [0.00031449444256698297, 1], [0.0007216679360165856, 3], [0.00022616289544982656, 1], [0.006300669040355558, 4], [0.013925684629071214, 7], [0.01774509583980739, 10], [0.005394406091754931, 5], [0.007380588632258457, 6], [0.000659750488995098, 1], [0.0008172579088781533, 1], [0.0002403410799239503, 1], [0.0015693129777376517, 2], [0.002363616487124069, 4], [0.001481213198538706, 2], [0.001790199654284696, 4], [0.005893492511007413, 9], [0.025247060247147478, 8], [0.05836718889127993, 5], [0.012539647869591388, 3], [0.12277972322277153, 9], [0.05951744220115491, 13], [0.051924000971677174, 12], [0.003143102577769976, 4], [0.9999999999999998, 37], [0.040141558292623926, 7], [0.0006990098576558243, 2], [0.02903175663906652, 14], [0.036017468235979164, 21], [0.00043402402950425476, 1], [0.004975840661608583, 4], [0.015934410043558587, 7], [0.012379273705355584, 5], [0.0024903390286440696, 1], [0.004246569245783989, 2], [0.006697651227826404, 1], [0.013883082769055373, 2], [0.010330797656572563, 1], [0.17944935510122464, 5], [0.050889568196442726, 6], [0.01269485079401876, 3], [0.011595927369505446, 4], [0.009350507581034532, 2], [0.02289609479470422, 4], [0.007354928102602901, 5], [0.3159398854040644, 7], [0.0946845790285612, 5], [0.0020835684673449163, 3], [0.010891382336672403, 2], [0.27832731586409665, 9], [0.36964002028552556, 31], [0.6577250366511905, 8], [0.35080224808304517, 6], [0.0006329045085180636, 1], [0.00272244629780432, 2], [0.0006428363365698525, 3], [0.0005888187077142226, 2], [0.016150703975085678, 13], [0.0249441911558561, 10], [0.025717206503641458, 11], [0.024726786572897473, 11], [0.025864679515413186, 11], [0.0025235419766635706, 2], [0.0035599437730328264, 2], [0.00011414294547612265, 1], [0.009559171026588298, 6], [0.0028345132880177788, 2], [0.0015576018823027454, 2], [0.0004331370311234728, 1], [0.001324753248891383, 2], [0.002502937744957565, 2], [0.001929805382808392, 2], [0.0015257921311260967, 2], [0.0005247753507303723, 2], [0.0006902844260956325, 2], [0.0021399318878243187, 2], [0.0003790632451489593, 1], [0.0007582056886293213, 2], [0.0016425755484550592, 3], [0.0005791699039000111, 2], [0.00011196087843515702, 1], [0.0004679491234509868, 1], [0.001051516209969378, 4], [0.004001282247350807, 5], [4.407551285903645e-05, 1], [0.0004423900423122561, 2], [0.05600429013149966, 9], [0.00012780776261723674, 1], [0.0015867713448949766, 1], [0.0002802418495033189, 1], [0.004071249913410797, 5], [0.006693782390905344, 5], [0.00010403680575729749, 1], [9.959065528681057e-05, 1], [5.6237879090197315e-05, 1], [0.030397034424603637, 5], [0.0052829602961670325, 2], [0.005922906480003147, 3], [0.007835385354702, 6], [0.001553680121440443, 3], [0.00014866576475458385, 1], [0.1975667719653508, 13], [0.0011484851903641917, 2], [0.0009598912491303935, 4], [0.0002572836149663077, 1], [0.2953636827286846, 10], [0.3574613537679075, 13], [0.2374250074307001, 4], [0.2193878299825564, 11], [0.4919624941645526, 23], [0.12823902198419956, 15], [0.08876187205097429, 12], [0.5696289247333745, 29], [0.7390353697534838, 19], [0.6927646020756858, 19], [0.02370067716792286, 5], [0.6389006348331874, 6], [0.004565861491745177, 7], [0.060013855132069, 7], [0.03790832168544808, 12], [0.029678955704750355, 11], [0.028521883972673405, 14], [0.05687302807900165, 10], [0.0009584015898713639, 3], [0.012834637447319728, 4], [0.024393228079247323, 4], [0.0073027021723564385, 7], [0.007203279203157505, 9], [0.006357939506369411, 3], [0.9999999999999986, 48], [0.00020999304993606638, 1], [0.017140299806106995, 5], [0.0025722019924966726, 4], [0.024081777120139848, 6], [0.10010519786837618, 11], [0.003625081313329933, 2], [0.028830083229516423, 5], [0.014135762445538736, 5], [0.0044024783401794935, 2], [0.0005140285550301043, 1], [0.0002092586238647318, 1], [0.002295156562722461, 1], [0.004225173112119303, 2], [0.000406980087738081, 1], [9.93118015167888e-05, 1], [0.010209596812650898, 3], [0.000583509299150419, 2], [0.00021309104067321281, 1], [0.005804258960791783, 5], [0.004153900223612849, 2], [0.005933726911623588, 2], [0.007489799435074817, 3], [0.0008853967642598795, 2], [0.00044365585068678826, 3], [0.0009658085143997028, 3], [0.0008420362502280296, 3], [8.887020406744576e-05, 1], [0.0018653731003138753, 4], [0.003941052883331868, 3], [0.004498139847495575, 3], [0.0007225387129842059, 2], [0.0006212593913236758, 2], [0.0007256544478019893, 1], [0.0009683018366295808, 2], [0.013481712819154796, 5], [0.0015152179978423397, 4], [0.001153097240826598, 1], [0.0005411160728897096, 1], [0.002210126443145651, 6], [0.0019006830494641097, 3], [0.0027835257631809458, 3], [0.0007319350158746077, 3], [0.0006136710655687963, 5], [0.0011418381248196302, 4], [0.0012457425836655796, 3], [0.0008087022979127222, 2], [0.0020324203463354708, 6], [0.00146986192207487, 2], [0.002358563231982689, 4], [0.002678161303796691, 2], [0.002139742142308696, 3], [0.0027295502197703467, 2], [0.0024171274347191967, 2], [0.0003928994998273911, 2], [0.0010475293607288046, 7], [0.008010396793296681, 5], [0.018296198674142228, 12], [0.004778336991663091, 4], [0.004436235853227986, 6], [0.00367417146348745, 6], [0.06395453494347596, 5], [0.006275919602770099, 11], [0.0066969582598036025, 6], [0.005786635530402757, 5], [0.009579930304603775, 15], [0.020071852954268568, 15], [0.008354048288985644, 11], [0.00520922246203024, 11], [0.005425816359744786, 11], [0.04373942531162456, 17], [0.007071217122739253, 2], [0.0205485544517686, 8], [0.00892206872283739, 9], [0.025481737291677964, 16], [0.009211856868497478, 9], [0.010822664024278287, 11], [0.0033361341861438375, 4], [0.003922965704748034, 4], [0.020117244233448423, 11], [0.021789713278899888, 17], [0.02404751504363078, 18], [0.06805239163608003, 30], [0.2764484616751645, 11], [0.3409351359584072, 14], [0.06386681554381111, 20], [0.08097112950004505, 18], [0.0006281384809134195, 3], [0.002084805752517195, 4], [0.0006363250130608658, 2], [0.0012796172183009988, 1], [0.0002354461660337641, 1], [0.0011684112150088645, 2], [0.0001235319712562559, 1], [0.00011583002830611777, 1], [0.008011022880546666, 6], [0.0030460069036164937, 4], [0.0003303955065981577, 4], [0.00011512419350625265, 1], [0.00023482926304827507, 1], [0.00044611660777967504, 1], [0.04813018028447851, 9], [0.7591952673792465, 6], [0.0012446098611169616, 2], [0.0007462983918969561, 3], [0.010090690249993877, 3], [0.004328725451400759, 9], [0.040141558292623926, 7], [0.00020999304993606638, 1], [1.0, 70], [0.0013847638927767456, 5], [0.00187080542261103, 1], [0.0011973077904351979, 2], [0.05864174832615211, 11], [0.0012552816488229767, 4], [0.001702586530993099, 3], [0.002087916382540429, 1], [0.004982128723689303, 3], [0.004797896560907601, 2], [0.00759634368043441, 4], [0.021607267552859733, 4], [0.0018690306217309899, 1], [0.005241842281840359, 1], [0.0027828083564069, 1], [0.0016504847458587732, 1], [0.0020332400822848924, 1], [0.032089510161029976, 3], [0.052959950174165306, 5], [0.02290300093473022, 7], [0.0005209844179711861, 1], [0.019167716280827182, 13], [0.019235631024311937, 6], [0.0763820144841373, 20], [0.0012021493093755102, 3], [0.003893961240978133, 3], [0.007368474196300345, 10], [0.0011003680142211475, 3], [0.07011313000404837, 20], [0.03814894346901983, 13], [0.04183798827258589, 16], [0.03808400418712284, 15], [0.043466552620225786, 13], [0.009586728923266185, 4], [0.005784936034075776, 1], [0.002401667914862534, 6], [0.021368804954253615, 7], [7.073150285629683e-05, 1], [0.012561231015541643, 7], [0.00531842688342545, 6], [0.008333890489527492, 7], [0.006217251112858462, 6], [0.0024755448821427175, 3], [0.0005270119392198691, 4], [0.0029792101611572906, 4], [0.010065682323320349, 9], [0.0060161446391237584, 9], [0.006353080511695715, 8], [0.00928018933749883, 8], [0.005610981542424676, 5], [0.006209083725527417, 5], [0.001138770634459495, 3], [0.001866321958955362, 7], [0.0012601785070781553, 5], [0.001661072643986318, 4], [0.02400902079801226, 15], [0.00883612840842191, 11], [0.017734356186473028, 7], [0.0009206912390522997, 4], [0.00041941564558454754, 2], [0.0004363676228922826, 2], [0.006811295544058474, 4], [0.009711380362506643, 8], [0.002930822916119273, 4], [0.0028911921773319567, 4], [0.013034593035876195, 4], [0.013428740966787181, 3], [0.014186049232797069, 4], [0.0018257487067111931, 6], [0.02762920084145792, 14], [0.0011268249628564931, 1], [0.0016549075596600327, 3], [0.016188150560685354, 11], [0.0076796774007265615, 8], [0.00750364918733405, 7], [0.008691571657334324, 9], [0.005523121471858215, 12], [0.0019194206611253598, 5], [0.015503606843063206, 9], [0.0027017562427526873, 8], [0.0043262454779690335, 11], [0.009933346131861564, 7], [0.009807240941263007, 8], [0.002639460418143608, 3], [0.007016072933197281, 4], [0.010073812974123507, 9], [0.007838925833408134, 7], [0.003361949692075206, 2], [0.2768448097404112, 8], [0.19107355658780645, 14], [0.15433876956472178, 3], [0.007679692044956043, 2], [0.004019859024488739, 2], [0.00754411573339368, 2], [0.002160516024136232, 1], [0.0040289315756113315, 2], [0.0020047702069968987, 2], [0.0014316537639813935, 2], [0.013179631806597349, 8], [0.004669382939401067, 3], [0.0040855124094469845, 4], [0.019467392220231593, 5], [0.024753370290001225, 1], [0.02838143341922324, 7], [0.0024708556209686316, 1], [0.3426511514359769, 20], [0.007293639258303489, 6], [0.07635196737175576, 8], [0.0015524240797304071, 1], [0.10670045780240522, 7], [0.00854608065995736, 6], [0.006477733769105821, 5], [0.07726756552900872, 23], [0.01767577634021273, 11], [0.013222809843030613, 8], [0.0006990098576558243, 2], [0.017140299806106995, 5], [0.0013847638927767456, 5], [1.0, 57], [0.03565340976021997, 6], [0.3574903996460703, 11], [0.017040577457214903, 15], [0.005271884306580018, 4], [0.21426428394497732, 19], [0.0021231289122006507, 7], [0.003087426600635205, 1], [0.0005761849276703691, 1], [0.0009425507741683684, 1], [0.0008149041511684863, 3], [0.002962474334234431, 2], [0.00244877187310337, 2], [0.01831928693478192, 3], [0.00560766581052044, 3], [0.004549444761642005, 2], [0.001537237467333919, 2], [0.0016320011848117604, 2], [0.001036705587909716, 1], [0.004570661510158922, 4], [0.006098771769399388, 6], [0.0003917830308259068, 2], [0.0020305200104206887, 2], [0.02833543062114457, 11], [0.09637206749655673, 13], [0.008506476884365188, 3], [0.008582949942155528, 3], [0.007996645046101985, 3], [0.009593287369012753, 3], [0.0015354298747379226, 1], [0.004160508007713025, 2], [8.828868467117462e-05, 1], [0.0012158163309396387, 1], [0.00012396508159524317, 1], [0.009340073963653732, 3], [0.0006699593041477823, 1], [0.007100956019166842, 5], [0.0006711048949875755, 1], [0.0005492665084062244, 1], [7.283420804948281e-05, 1], [0.0001365234518928281, 1], [0.0022996035046355186, 2], [0.005496466884488894, 1], [0.0013558067554652583, 3], [0.00034348138684641945, 1], [0.013564300480897833, 2], [0.007227009231899024, 2], [0.00037728859411303534, 1], [0.0005353692247453231, 1], [0.0015460728685949446, 5], [0.003301558804813864, 1], [0.007166408111466832, 3], [0.0023837683409130904, 3], [0.012974459484260445, 7], [0.0026693329130568796, 2], [0.0038738238834194927, 6], [0.0005245389884687943, 3], [0.00024405791142903522, 2], [0.009175058346040224, 1], [0.000447316438986001, 1], [0.0025004537341434332, 2], [0.0013359603869192334, 6], [0.00042776050842028554, 4], [0.0044533557839981875, 6], [0.00015157986094048714, 1], [0.0004238918588736443, 1], [0.0006559498125107062, 1], [0.02941092953203582, 9], [0.005059917891576251, 6], [0.00048688062754743624, 2], [0.0025722019924966726, 4], [0.00187080542261103, 1], [0.03565340976021997, 6], [1.0, 34], [0.04266647318045118, 3], [0.003816697858011043, 5], [0.000485903169206333, 1], [0.009096654439736741, 2], [0.0022815011051092924, 2], [0.0011408022608690373, 2], [0.0013675869390337787, 2], [0.0005822991384068592, 1], [0.0006116884488868677, 1], [0.00820426876559726, 2], [0.01643616085664876, 1], [0.019566520426608218, 3], [0.01895236821118636, 3], [0.015822689504649805, 5], [0.02513401812314624, 5], [0.04942958580494405, 3], [0.004067451192005054, 1], [0.0010899262431745616, 2], [0.007645076092678377, 6], [0.03389915256929906, 5], [0.17065144056273399, 31], [0.03513807422649266, 4], [0.001773230889001396, 2], [0.00016244970849700938, 1], [0.00580666810495485, 2], [0.000109079039185685, 1], [0.08219851677297808, 17], [0.05366525414076457, 13], [0.05417349428284349, 13], [0.05057107452676657, 15], [0.06250999344549128, 14], [0.03725963560659005, 4], [0.0008406629501247175, 2], [0.04401457066348426, 12], [0.002517007879098467, 2], [0.042560001154847905, 3], [0.005783080642084959, 2], [0.00046005505016307146, 1], [0.0007111027168279183, 1], [0.00035438681116158397, 1], [0.08080468626921994, 3], [0.0002323416281407549, 1], [0.0005450513313345102, 1], [0.0018633733723772024, 2], [0.0007093028538553828, 1], [0.00042854999502191357, 1], [0.0006039078618544999, 1], [0.0007286930874892002, 1], [0.00041088478431685824, 1], [0.0012509662919911277, 2], [0.0004034451895576494, 1], [0.00042417025397102767, 1], [0.0002637480952731694, 1], [0.0013499037018827116, 1], [0.029832153926562608, 17], [0.025451170594617205, 14], [0.0003054262734405695, 1], [7.272948542411912e-05, 1], [0.00028660210775283905, 1], [0.0034254461099470722, 4], [0.030873895064866968, 20], [0.00014547523904264391, 1], [0.043870912401929245, 22], [0.0002998516431823665, 1], [0.003377362729258015, 5], [0.011682496181461832, 4], [0.01525524249487704, 9], [0.016223236536714012, 11], [0.02578655696790902, 6], [0.0002407900761955769, 1], [0.026685635926931756, 4], [0.008057382363051523, 8], [0.021367364800463463, 9], [0.020983494743280397, 8], [0.0008544447876733209, 1], [0.013129974118259877, 13], [0.005075903567438036, 5], [0.006344892204618639, 8], [0.013222926626138847, 12], [0.008396518708330792, 10], [0.019082769637682337, 8], [0.011690336403062607, 11], [0.01841938311642168, 11], [0.01363486486264033, 9], [0.012032231218809314, 3], [0.0025098965498823495, 1], [0.08714303215187369, 4], [0.11176781714869997, 4], [0.1335448307686227, 8], [0.005621622450354493, 4], [0.07868451423587594, 3], [0.1193262509026703, 3], [0.2844485523990927, 4], [0.009298307472542119, 4], [0.00373662357381458, 4], [0.011031410553469147, 3], [0.22291138309203856, 11], [0.041003184051977164, 9], [0.025605078677037915, 6], [0.08264881024505241, 4], [0.0053280179295475735, 6], [0.02497918124819649, 2], [0.2352467783639487, 18], [0.050710701439935356, 5], [0.0984755286224409, 9], [0.01763576266075145, 4], [0.08019477778972495, 15], [0.013161125771438948, 3], [0.007343546411244261, 6], [0.2102072941771961, 22], [0.006685024772002079, 11], [0.02834437899704071, 14], [0.02903175663906652, 14], [0.024081777120139848, 6], [0.0011973077904351979, 2], [0.3574903996460703, 11], [0.04266647318045118, 3], [1.0, 57], [0.014674676618761708, 19], [0.011536577877768999, 2], [0.1079410688788675, 23], [0.3391095176584686, 16], [0.0016122911027146008, 1], [0.005482078217434605, 2], [0.00680636360303587, 3], [0.001958578817948621, 2], [0.009432792832204157, 3], [0.007400285815343239, 3], [0.023644008937163653, 5], [0.05357111767162448, 1], [0.0004853348891188344, 1], [0.004474549407931861, 1], [0.003095591935874004, 1], [0.0018627184673931463, 1], [0.010331218772150185, 3], [0.003020648798786029, 4], [0.0033367996063027694, 2], [0.04065283493039296, 5], [0.0011725563522778407, 2], [0.002883319018340263, 7], [0.1830886276643104, 11], [0.05200002008940655, 23], [0.009394254135985929, 8], [0.014730534234454081, 4], [0.0002520419101409707, 1], [0.033010012158286195, 21], [0.03544177698289223, 15], [0.04154416877352015, 15], [0.03787430822224006, 13], [0.0384063377464426, 13], [5.08439531198571e-05, 1], [0.010227055999553793, 10], [0.00313722221881542, 2], [0.0010668458433127643, 1], [0.00038864529247779303, 1], [0.00025988672930554003, 1], [0.00015680051055230344, 1], [0.0004624734892415036, 2], [0.0004730054314827068, 1], [0.005383288119288846, 4], [0.05794797972382112, 15], [0.03535835570179961, 27], [7.680499228414228e-05, 1], [0.0009284355178310872, 3], [0.0018722091075352389, 2], [0.004245627396559782, 3], [0.023087610645620156, 17], [0.030159481842583578, 21], [7.539842266288533e-05, 1], [0.0037686495328358794, 1], [0.0032430317530297488, 1], [0.016072999615875296, 9], [0.017389659432501883, 14], [0.05006851646920116, 21], [0.010673281166499902, 6], [0.06369714605750054, 8], [0.024630112919304975, 14], [0.00789966362003755, 8], [0.008698905151640228, 7], [0.0006903539890942449, 3], [0.12126135725540077, 12], [0.056859377896756935, 9], [0.002112479499827068, 5], [0.023290505865315968, 11], [0.027944545464161544, 17], [0.020809660700680608, 8], [0.027290666142612652, 13], [0.062070820557049565, 13], [0.056379104540522106, 19], [0.0010618340870860638, 2], [0.00018202787782330818, 1], [0.03030136314390304, 4], [0.018308380986593067, 3], [0.031112759381277583, 5], [0.06572468606907257, 5], [0.008498571152159585, 5], [0.0874543725961517, 5], [0.0494976047646462, 6], [0.0482711146582623, 12], [0.01121134743565558, 6], [0.007684052801681994, 4], [0.051419794804441456, 14], [0.025974813048559094, 13], [0.031259727793914165, 12], [0.006377595614562137, 2], [0.13158342982426277, 3], [0.07046990151033236, 6], [0.0011562401860819814, 2], [0.05152306966785904, 19], [0.021168832217863164, 9], [0.04405808356882292, 8], [0.009412328169609475, 6], [0.010270629545162361, 10], [0.005724512691352124, 6], [0.16077339897947077, 7], [0.050248212191555675, 23], [0.13950999548122273, 28], [0.19876674669894973, 12], [0.036017468235979164, 21], [0.10010519786837618, 11], [0.05864174832615211, 11], [0.017040577457214903, 15], [0.003816697858011043, 5], [0.014674676618761708, 19], [1.0, 81], [0.019264087889285814, 4], [0.006130350456356002, 8], [0.0166891482966783, 15], [0.011701311096170848, 3], [0.01239267758228088, 3], [0.0022619165313401746, 1], [0.0023760780727796753, 1], [0.009160998651685487, 2], [0.004757859005231351, 2], [0.0019384975260878115, 1], [0.008703642638199748, 2], [0.0006060760445635622, 1], [0.0005445103697426082, 1], [0.02158480576043328, 3], [0.021231669873993095, 4], [0.028287493609696374, 9], [0.0007256884179627001, 1], [0.0034831001628819825, 3], [0.03668777462782617, 8], [0.005534816688639103, 5], [0.006604266412839221, 5], [0.005895091833996928, 4], [0.005468895487496987, 4], [0.0011964134521663269, 1], [9.72027230594894e-05, 1], [0.036589928563197024, 2], [0.0009787719577494058, 1], [0.0003862178465716639, 1], [0.00014069675472033757, 1], [0.0004999688427652801, 3], [0.00038347994221797545, 2], [0.0009399953876080616, 3], [0.0027450427367034, 4], [0.00014562764143700175, 1], [0.000936832958897251, 3], [0.0018227410732616783, 3], [0.0001091035001599609, 1], [0.011437232049976065, 4], [0.0007804316819836678, 3], [0.00033142364683485083, 2], [0.000355567455702137, 1], [0.00029101455875986924, 1], [0.010579586904047653, 1], [0.008474075327663514, 3], [8.987329544749785e-05, 1], [0.0006358427533817798, 1], [0.0002719399874185579, 2], [0.007981188249487193, 6], [0.0014272179770020378, 2], [0.001305985629147412, 4], [0.0027330265356946366, 2], [0.0018712398604648658, 2], [0.00831638901819115, 3], [0.008739485018691606, 4], [0.021593394995713014, 8], [0.0001694241029121043, 2], [0.0019311932452006702, 3], [0.00012897725386387557, 1], [0.006095515438480696, 2], [0.002006042449542631, 2], [0.0011315089004701677, 2], [0.0007286648695300582, 2], [0.0050845328373032555, 5], [0.03035927045106904, 4], [0.029915461215431267, 5], [0.00029695932607705686, 1], [0.0008018324386801216, 1], [0.005072509722351495, 9], [0.0024276706943108114, 3], [0.0035846784505456394, 4], [0.0011872192389577802, 2], [0.012639834188143148, 4], [0.008372547562059214, 4], [0.004609653039224778, 1], [0.01926867908587934, 2], [0.006786611550508951, 5], [0.03024599846819319, 7], [0.03915475632899445, 3], [0.00043402402950425476, 1], [0.003625081313329933, 2], [0.005271884306580018, 4], [0.000485903169206333, 1], [0.011536577877768999, 2], [0.019264087889285814, 4], [0.9999999999999996, 17], [0.007640564541242704, 3], [0.002867840748348977, 2], [0.002652615111824328, 1], [0.019061064319223945, 2], [0.047702185996013995, 2], [0.015865557769227955, 2], [0.004857776988185384, 1], [0.004001999015890093, 1], [0.026853097806534283, 4], [0.046937164657672496, 4], [0.003577411274444052, 2], [0.009870967110749751, 2], [0.040875113166139176, 3], [0.01504617664864533, 2], [0.017624773431759708, 11], [0.016982450075953583, 4], [0.18675414784563574, 15], [0.00036434306612498395, 1], [0.004789924311349197, 3], [0.0005636395815701312, 1], [0.03384369964968796, 9], [0.0010214355576870077, 2], [0.07922514426146929, 16], [0.02549601122828108, 14], [0.0271854837654889, 16], [0.033012143587009386, 18], [0.02779875521831152, 15], [0.043250559493766515, 5], [0.003095616709458623, 5], [0.07507276547873777, 13], [0.0046951388622044924, 4], [0.032963799076938756, 3], [0.038488124321124424, 9], [0.0018189246683110586, 2], [0.0028402681909919765, 2], [0.0038984881095892186, 3], [0.0663460024179697, 3], [0.0008061383383091081, 1], [0.007959497486693518, 5], [0.012907605412617965, 6], [0.006855340958446637, 4], [0.001848819859420678, 2], [0.0027138858900585504, 2], [0.0030914565931732373, 2], [0.0028843126221772047, 3], [0.0037623721073201757, 3], [0.0028659464666977367, 3], [0.002469763900585462, 2], [0.0009151070041004416, 1], [0.1107515398999193, 21], [0.019419082590888044, 20], [0.05709016637373399, 9], [7.229946821543246e-05, 1], [0.03214626486385592, 4], [0.03139181669471074, 5], [0.0024520565737196796, 4], [0.023345001211028622, 19], [0.0009623574180419156, 2], [6.829930089123796e-05, 1], [0.015416116200632587, 11], [0.00048226623966979396, 2], [0.004238945942819365, 3], [0.00528990458242641, 6], [0.0016532132300030049, 3], [0.03008805733732632, 10], [0.010162821087072343, 4], [0.029157306058932218, 12], [0.025355745529664703, 10], [0.0265397848335148, 9], [0.015675867922882645, 14], [0.01652021189677433, 17], [0.013583544672975737, 9], [0.003910802994271649, 7], [0.011514274385631943, 9], [0.011392140739981982, 7], [0.061345238857155066, 4], [0.05211529208643984, 6], [0.007261506514689489, 6], [0.0010150525477232038, 4], [0.008162864613404874, 3], [0.0027788573537559235, 1], [0.0048181099895277975, 1], [0.19986348315921174, 5], [0.1491782060681677, 12], [0.02612806912539224, 6], [0.0003202690777058269, 1], [0.0009642642186282878, 1], [0.015567679611989524, 1], [0.007556052698811984, 2], [0.004007333370239634, 2], [0.021883793502946777, 6], [0.0004947004137277796, 2], [0.0010110333887924853, 3], [0.0007152441327478331, 1], [0.0008694461863730297, 1], [0.0007975915751840642, 1], [0.041373446740237185, 6], [0.000849016367431184, 1], [0.1164944277710488, 27], [0.013509973424897055, 10], [0.03985367849716299, 8], [0.0012060403391046337, 3], [0.11935916738712983, 12], [0.0019639190156446325, 4], [0.0013748628337669718, 5], [0.0317854774013463, 1], [0.1558977110222132, 19], [0.014345386694957156, 8], [0.015208293160793463, 7], [0.004975840661608583, 4], [0.028830083229516423, 5], [0.0012552816488229767, 4], [0.21426428394497732, 19], [0.009096654439736741, 2], [0.1079410688788675, 23], [0.006130350456356002, 8], [0.007640564541242704, 3], [0.9999999999999988, 48], [0.021945212693018183, 14], [0.003528882271834487, 1], [0.015071423169004209, 4], [0.01752672237557547, 4], [0.0012278672124513919, 1], [0.02457732872594147, 3], [0.028089820111006143, 3], [0.020559718677529624, 5], [0.005829674957204082, 3], [0.0015946384059203665, 2], [0.010535580085179396, 2], [0.007238048072503043, 2], [0.004927768302894852, 2], [0.0071872334678916685, 2], [0.07913720198135349, 3], [0.06304990188039904, 5], [0.006318930777064041, 3], [0.07368259593632372, 6], [0.008442291915136306, 5], [0.00699968309054316, 7], [0.07019719341011542, 9], [0.2398882344714446, 20], [0.0229385340033579, 6], [0.01487726657821838, 6], [0.004929592584065554, 5], [0.014094580531893271, 3], [0.005184721153651502, 3], [0.02402038383021682, 7], [0.005598808948450314, 8], [0.006086228481598814, 7], [0.005641055153174164, 7], [0.0059533976604853696, 8], [0.0012026254671697182, 1], [0.00481561807356803, 1], [0.0008733064074341988, 3], [0.02926724665280256, 9], [0.03973174515467047, 4], [0.0017110803566769432, 2], [0.0004537488222312789, 1], [0.0008768839784626263, 2], [0.002078720093069269, 3], [0.15068343708487614, 5], [0.004534614144447201, 6], [0.0005040922793645043, 2], [0.0006132574916066991, 2], [0.0006023439826045464, 2], [0.0009962252275582525, 2], [0.0007132215414105701, 1], [0.003941192991095589, 3], [0.0032602230184353796, 4], [0.003902911013387605, 3], [0.0028816112771112476, 3], [0.004129652769687335, 4], [0.02063893548098056, 6], [0.0636896775821581, 18], [0.004385623187808619, 8], [0.0037438584101095406, 3], [0.01457741637519401, 10], [0.01998288532279959, 5], [0.016943871184680423, 3], [0.020485320040871696, 12], [6.285139330345371e-05, 1], [0.01577650392972678, 12], [0.011702041332335697, 2], [0.010479081997924272, 3], [0.0026839418346610074, 4], [0.005168753640460431, 7], [0.02538556396055245, 8], [0.008017165415374613, 6], [0.004129170239233964, 2], [0.048329475132303006, 9], [0.00434534268029665, 5], [0.0336080987239482, 12], [0.037158313842249, 12], [0.029034992247889045, 6], [0.08565057856307288, 16], [0.10145493598365102, 13], [0.018538092241168595, 9], [0.09931273097453466, 12], [0.06070353397555056, 14], [0.002741342514267584, 9], [0.00460623189175496, 6], [0.013560322081058994, 12], [0.012723588396856826, 11], [0.0014932550806373572, 2], [0.007463259062288398, 4], [0.1412047674540015, 8], [0.003501755080485208, 3], [0.01046473315565069, 5], [0.0003965607968942006, 1], [0.20590013512001082, 7], [0.35784239189966305, 8], [0.04127530460264906, 3], [0.4549680796955883, 5], [0.023153444567903744, 5], [0.014791952326994103, 7], [0.033972430110607105, 7], [0.3711542904483082, 10], [0.03604508634054142, 6], [0.04706388584812521, 6], [0.058857146107057945, 5], [0.001747548159513367, 5], [0.044272293314883686, 3], [0.04061042591948574, 11], [0.052801064317870655, 8], [0.03570076858640123, 5], [0.09776996663893509, 6], [0.04001833146441783, 15], [0.0014714555648693989, 4], [0.0004504195432699507, 4], [0.11173292584219889, 10], [0.00309658302518114, 7], [0.011345966685709261, 11], [0.015934410043558587, 7], [0.014135762445538736, 5], [0.001702586530993099, 3], [0.0021231289122006507, 7], [0.0022815011051092924, 2], [0.3391095176584686, 16], [0.0166891482966783, 15], [0.002867840748348977, 2], [0.021945212693018183, 14], [0.9999999999999996, 47]], "dtype": [["NeutralLossesCosine_score", "<f8"], ["NeutralLossesCosine_matches", "<i8"]]} \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/similarity/scores_test5_out.json Tue Jun 27 14:25:01 2023 +0000 @@ -0,0 +1,1 @@ +{"__Scores__": true, "is_symmetric": true, "references": [{"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H12", "inchikey": "CSHWQDPOILHKBI-UHFFFAOYSA-N", "smiles": "C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"113.03854": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "125.03855": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "249.07072": "Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9", "252.09323": "Theoretical m/z 252.093354, Mass diff 0 (0.49 ppm), SMILES C1=CC=2C=CC=C3C4=CC=CC5=CC=CC(C(=C1)C23)=C54, Annotation [C20H12]+, Rule of HR False"}, "num_peaks": "19", "compound_name": "Perylene", "retention_time": null, "retention_index": 2886.9, "precursor_mz": 252.09323, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[112.03071, 49892.0], [113.03854, 87510.0], [124.03076, 100146.0], [124.53242, 24923.0], [125.03855, 179254.0], [125.54019, 49039.0], [126.04636, 131679.0], [126.54804, 36313.0], [222.04645, 28905.0], [224.06192, 55632.0], [226.04175, 37413.0], [246.04646, 23286.0], [248.06204, 140007.0], [249.07072, 62236.0], [250.07765, 641789.0], [251.07967, 137600.0], [252.09323, 1955166.0], [253.09656, 402252.0], [254.09985, 39987.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "YNPNZTXNASCQKK-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02295": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03075": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "87.02295": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03076": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "151.05415": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "175.05423": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.062": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06982": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.0775": "Theoretical m/z 178.077698, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=CC=CC32, Annotation [C14H10]+, Rule of HR False"}, "num_peaks": "19", "compound_name": "Phenanthrene", "retention_time": null, "retention_index": 1832.9, "precursor_mz": 178.0775, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01508, 137808.0], [75.02295, 278714.0], [76.03075, 608417.0], [87.02295, 304266.0], [88.03076, 497050.0], [89.03857, 441168.0], [98.01511, 150478.0], [150.04633, 868927.0], [151.05415, 546351.0], [152.0619, 2275502.0], [153.06528, 276320.0], [169.06468, 272559.0], [174.04636, 365846.0], [175.05423, 272039.0], [176.062, 3370523.0], [177.06982, 1751846.0], [178.0775, 13724432.0], [179.08078, 2250119.0], [180.08412, 138203.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "MWPLVEDNUUSJAV-UHFFFAOYSA-N", "smiles": "C1=CC2=CC3=C(C=CC=C3)C=C2C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.0151": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02296": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03077": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "87.02297": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03078": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.0386": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "151.05415": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "175.05423": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.06204": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06984": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.07754": "Theoretical m/z 178.077698, Mass diff 0 (0.89 ppm), SMILES C=1C=CC=2C=C3C=CC=CC3=CC2C1, Annotation [C14H10]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "Anthracene", "retention_time": null, "retention_index": 1844.4, "precursor_mz": 178.07754, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.0151, 117371.0], [75.02296, 245305.0], [76.03077, 632686.0], [87.02297, 236214.0], [88.03078, 347832.0], [89.0386, 507288.0], [91.05425, 130861.0], [126.04636, 128356.0], [149.04478, 126331.0], [150.04637, 641829.0], [151.05415, 403195.0], [152.06195, 1369833.0], [153.06534, 175290.0], [169.06471, 228827.0], [174.04639, 255716.0], [175.05423, 198784.0], [176.06204, 2563053.0], [177.06984, 1182037.0], [178.07754, 11002398.0], [179.08081, 1778803.0], [180.08418, 132922.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H10", "inchikey": "CWRYPZZKDGJXCA-UHFFFAOYSA-N", "smiles": "C1CC2=C3C1=CC=CC3=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01509": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02295": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03075": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "86.01508": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.02293": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "151.05418": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "153.06969": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "154.07741": "Theoretical m/z 154.077698, Mass diff 0 (1.87 ppm), SMILES C=1C=C2C=CC=C3C2=C(C1)CC3, Annotation [C12H10]+, Rule of HR False"}, "num_peaks": "18", "compound_name": "Acenaphthene", "retention_time": null, "retention_index": 1528.3, "precursor_mz": 154.07741, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01509, 295758.0], [75.02295, 509657.0], [76.03075, 1635356.0], [76.53242, 205544.0], [86.01508, 191522.0], [87.02293, 327509.0], [98.01508, 227977.0], [126.04635, 562426.0], [150.04636, 1619866.0], [151.05418, 1937000.0], [152.06194, 9114349.0], [153.06969, 18918992.0], [154.07741, 12248891.0], [155.0808, 1483779.0], [165.06972, 206834.0], [167.08536, 417705.0], [169.06462, 800183.0], [179.0602, 516826.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "GVEPBJHOBDJJJI-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"75.02299": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "87.02298": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03079": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02296": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03863": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "176.06194": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.05429": "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7", "201.06982": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "202.07756": "Theoretical m/z 202.077698, Mass diff 0 (0.69 ppm), SMILES C1=CC=C2C(=C1)C3=CC=CC4=CC=CC2=C43, Annotation [C16H10]+, Rule of HR False"}, "num_peaks": "17", "compound_name": "Fluoranthene", "retention_time": null, "retention_index": 2102.7, "precursor_mz": 202.07756, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02299, 112456.0], [87.02298, 183640.0], [88.03079, 367434.0], [99.02296, 124952.0], [100.03078, 376079.0], [101.03863, 381288.0], [150.04642, 86059.0], [174.04634, 246963.0], [176.06194, 141676.0], [198.0464, 244370.0], [199.05429, 285767.0], [200.06207, 1958890.0], [201.06982, 1103710.0], [202.07756, 8104188.0], [203.08084, 1377015.0], [204.08421, 98067.0], [219.08043, 186623.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "BBEAQIROQSPTKN-UHFFFAOYSA-N", "smiles": "C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"87.02299": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.0308": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02298": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03864": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "199.05429": "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7", "201.06982": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "202.07759": "Theoretical m/z 202.077698, Mass diff 0 (0.54 ppm), SMILES C=1C=C2C=CC3=CC=CC=4C=CC(C1)=C2C34, Annotation [C16H10]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Pyrene", "retention_time": null, "retention_index": 2154.5, "precursor_mz": 202.07759, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[87.02299, 147113.0], [88.0308, 305149.0], [99.02298, 137042.0], [100.0308, 508914.0], [101.03864, 472094.0], [101.54032, 82430.0], [150.04637, 80741.0], [174.04631, 212706.0], [198.04643, 262925.0], [199.05429, 295144.0], [200.06209, 1960712.0], [201.06982, 1270466.0], [202.07759, 7974712.0], [203.08086, 1335645.0], [204.0843, 121774.0], [219.08044, 182944.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H14", "inchikey": "XJKSTNDFUHDPQJ-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"88.03077": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "101.03861": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "113.03854": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "115.05423": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "151.05412": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "153.06976": "Theoretical m/z 153.069873, Mass diff 0 (0.74 ppm), SMILES *C=1C=CC(=CC1)C=2C=CC=CC2, Annotation [C12H10-H]+, Rule of HR True", "176.06192": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "189.06972": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "201.06986": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "213.06973": "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9", "215.08548": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "227.08588": "Theoretical m/z 227.086075, Mass diff 0 (0 ppm), Formula C18H11", "230.10886": "Theoretical m/z 230.108994, Mass diff 0 (0.58 ppm), SMILES C=1C=CC(=CC1)C=2C=CC(=CC2)C=3C=CC=CC3, Annotation [C18H14]+, Rule of HR False"}, "num_peaks": "25", "compound_name": "para-Terphenyl", "retention_time": null, "retention_index": 2207.5, "precursor_mz": 230.10886, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[88.03077, 233962.0], [101.03861, 353544.0], [113.03854, 437845.0], [115.05423, 690291.0], [128.062, 293046.0], [151.05412, 266397.0], [152.06195, 961184.0], [153.06976, 409346.0], [176.06192, 232793.0], [189.06972, 408734.0], [200.0619, 342984.0], [201.06986, 238974.0], [202.07758, 1292332.0], [203.08093, 374439.0], [213.06973, 256631.0], [215.08548, 1220866.0], [216.08881, 217320.0], [224.062, 181393.0], [226.07771, 1503774.0], [227.08588, 1198323.0], [228.09344, 2885510.0], [229.10123, 1791323.0], [230.10886, 17890056.0], [231.11214, 3536976.0], [232.11542, 320231.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10S", "inchikey": "YEUHHUCOSQOCIX-UHFFFAOYSA-N", "smiles": "S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "163.05408": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "187.05406": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06969": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "201.06973": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "233.04245": "Theoretical m/z 233.042496, Mass diff -0.001 (0 ppm), Formula C16H9S", "234.04965": "Theoretical m/z 234.049775, Mass diff 0 (0.53 ppm), SMILES S1C=2C=CC=CC2C=3C=CC=4C=CC=CC4C13, Annotation [C16H10S]+, Rule of HR False"}, "num_peaks": "23", "compound_name": "Benzo[b]naphtho[2,1-d]thiophene", "retention_time": null, "retention_index": 2419.3, "precursor_mz": 234.04965, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[91.05425, 49130.0], [93.52686, 61653.0], [94.53469, 76638.0], [104.01679, 126871.0], [116.01675, 112547.0], [117.02459, 99108.0], [162.04623, 54491.0], [163.05408, 136418.0], [164.06198, 56321.0], [187.05406, 273349.0], [188.06189, 200750.0], [189.06969, 453336.0], [190.07306, 77884.0], [200.06189, 135620.0], [201.06973, 74692.0], [202.07758, 425058.0], [203.08086, 72058.0], [226.07762, 63460.0], [232.03409, 769638.0], [233.04245, 382457.0], [234.04965, 4404102.0], [235.05304, 725574.0], [236.04547, 251450.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12", "inchikey": "HAPOJKSPCGLOOD-UHFFFAOYSA-N", "smiles": "C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"163.05414": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "187.05412": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06975": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "211.05426": "Theoretical m/z 211.054775, Mass diff 0 (0 ppm), Formula C17H7", "213.0699": "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9", "215.0855": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "216.09326": "Theoretical m/z 216.093354, Mass diff 0 (0.44 ppm), SMILES C=1C=CC=2C=C3C(=CC2C1)C=4C=CC=CC4C3, Annotation [C17H12]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "2,3-Benzofluorene", "retention_time": null, "retention_index": 2257.5, "precursor_mz": 216.09326, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[93.52689, 122035.0], [94.53471, 241743.0], [95.03638, 42130.0], [105.52688, 47526.0], [106.53471, 171653.0], [107.03639, 60004.0], [107.5425, 180288.0], [108.03385, 97471.0], [163.05414, 68194.0], [187.05412, 167183.0], [188.06201, 86262.0], [189.06975, 239421.0], [190.07321, 37778.0], [211.05426, 117044.0], [212.06215, 60813.0], [213.0699, 808499.0], [214.07317, 202222.0], [215.0855, 3634570.0], [216.09326, 2535030.0], [217.09671, 444170.0], [218.09999, 37976.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H12", "inchikey": "FTOVXSOBNPWTSH-UHFFFAOYSA-N", "smiles": "C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"113.03859": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "223.05458": "Theoretical m/z 223.054775, Mass diff 0 (0 ppm), Formula C18H7", "225.07063": "Theoretical m/z 225.070425, Mass diff -0.001 (0 ppm), Formula C18H9", "249.07106": "Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9", "252.09328": "Theoretical m/z 252.093354, Mass diff 0 (0.29 ppm), SMILES C=1C=CC2=C(C1)C=C3C4=CC=CC=C4C5=CC=CC2=C53, Annotation [C20H12]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Benzofluoranthene", "retention_time": null, "retention_index": 2770.0, "precursor_mz": 252.09328, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[112.03078, 92832.0], [113.03859, 111932.0], [124.03081, 93226.0], [126.04643, 123459.0], [126.5481, 43989.0], [222.04648, 29360.0], [223.05458, 29402.0], [224.06206, 107836.0], [225.04291, 45245.0], [225.07063, 30771.0], [226.07773, 74947.0], [249.07106, 46911.0], [250.07774, 435201.0], [252.09328, 2652227.0], [253.0966, 577732.0], [254.09994, 44174.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H12", "inchikey": "HAXBIWFMXWRORI-UHFFFAOYSA-N", "smiles": "C1=CC2=CC3=C(C=C2C=C1)C1=C2C3=CC=CC2=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"113.03858": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "125.03863": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "225.0706": "Theoretical m/z 225.070425, Mass diff -0.001 (0 ppm), Formula C18H9", "249.07095": "Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9", "252.09329": "Theoretical m/z 252.093354, Mass diff 0 (0.25 ppm), SMILES C=1C=CC=2C=C3C4=CC=CC5=CC=CC(C3=CC2C1)=C54, Annotation [C20H12]+, Rule of HR False"}, "num_peaks": "18", "compound_name": "Benzo(k)fluoranthene", "retention_time": null, "retention_index": 2777.2, "precursor_mz": 252.09329, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[112.03078, 43044.0], [113.03858, 75085.0], [124.03078, 45022.0], [125.03863, 78398.0], [126.04642, 94362.0], [126.5481, 27102.0], [222.04645, 16068.0], [224.06206, 60746.0], [225.04289, 19883.0], [225.0706, 22970.0], [226.07776, 28424.0], [248.06213, 85720.0], [249.07095, 36042.0], [250.07776, 357881.0], [251.08008, 71136.0], [252.09329, 1507960.0], [253.09663, 333537.0], [254.09987, 34334.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H12", "inchikey": "SXQBHARYMNFBPS-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C3C2=CC2=C4C(C=CC(C=C1)=C34)=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"95.08554": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "125.03858": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "137.03859": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "273.07108": "Theoretical m/z 273.070425, Mass diff -0.001 (0 ppm), Formula C22H9", "276.09332": "Theoretical m/z 276.093354, Mass diff 0 (0.12 ppm), SMILES C1=CC=C2C(=C1)C3=CC=C4C=CC5=CC=CC=6C=C2C3=C4C56, Annotation [C22H12]+, Rule of HR False"}, "num_peaks": "22", "compound_name": "Indeno[1,2,3-cd]pyrene", "retention_time": null, "retention_index": 3177.0, "precursor_mz": 276.09332, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[95.08554, 20412.0], [124.03075, 22679.0], [125.03858, 16093.0], [136.03075, 39462.0], [136.53239, 12619.0], [137.03859, 85814.0], [137.54018, 11865.0], [138.04637, 50505.0], [138.54802, 24913.0], [225.04285, 90200.0], [227.02208, 36290.0], [239.09486, 10575.0], [248.06212, 22915.0], [265.01981, 10364.0], [266.99915, 13104.0], [272.06207, 55232.0], [273.07108, 19727.0], [274.07782, 190377.0], [275.08582, 65296.0], [276.09332, 1030151.0], [277.09662, 241507.0], [300.06079, 11698.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H14", "inchikey": "LHRCREOYAASXPZ-UHFFFAOYSA-N", "smiles": "C1=CC2=CC=C3C=C4C(C=CC5=CC=CC=C45)=CC3=C2C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"113.03861": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "125.0386": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "137.03862": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "139.05423": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "278.10898": "Theoretical m/z 278.10901, Mass diff 0 (0.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=C4C(C=CC=5C=CC=CC54)=CC32, Annotation [C22H14]+, Rule of HR False"}, "num_peaks": "22", "compound_name": "Dibenzanthracene", "retention_time": null, "retention_index": 3190.5, "precursor_mz": 278.10898, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[112.03078, 35542.0], [113.03861, 57361.0], [124.03078, 50346.0], [125.0386, 90574.0], [126.04641, 48964.0], [137.03862, 111686.0], [137.54018, 35297.0], [138.04643, 203273.0], [138.54787, 45930.0], [139.05423, 182813.0], [139.55591, 42422.0], [209.01161, 45566.0], [248.06212, 52585.0], [250.07777, 82835.0], [252.09337, 49835.0], [274.07788, 170654.0], [275.08099, 59949.0], [276.09341, 448922.0], [277.0958, 79173.0], [278.10898, 3045891.0], [279.11237, 717099.0], [280.11584, 67309.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H9Cl5O", "inchikey": "UOAMTSKGCBMZTC-UHFFFAOYSA-N", "smiles": "C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)(C(Cl)(Cl)Cl)O)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01508": "Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02293": "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "78.0464": "Theoretical m/z 78.046403, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "79.05421": "Theoretical m/z 79.054228, Mass diff 0 (0.22 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True", "88.03069": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "95.0491": "Theoretical m/z 95.049141, Mass diff 0 (-0.43 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "103.0542": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06203": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "107.04919": "Theoretical m/z 107.049141, Mass diff 0 (0.46 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "116.06201": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "121.06471": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "129.01012": "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO", "138.99445": "Theoretical m/z 138.994516, Mass diff 0 (0.47 ppm), SMILES *C(*)(O)C1=CC=C(Cl)C=C1, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00565": "Theoretical m/z 139.008131, Mass diff 0.002 (0 ppm), Formula C5H9Cl2", "163.05411": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "176.06165": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.03062": "Theoretical m/z 199.030908, Mass diff 0 (1.45 ppm), SMILES *C1=CC=C(C=C1)C(*)(*)C2=CC=C(Cl)C=C2, Annotation [C13H11Cl-3H]+, Rule of HR True", "251.00234": "Theoretical m/z 251.002491, Mass diff 0 (0.6 ppm), SMILES *C(O)(C1=CC=C(Cl)C=C1)C2=CC=C(Cl)C=C2, Annotation [C13H10Cl2O-H]+, Rule of HR True"}, "num_peaks": "68", "compound_name": "Dicofol", "retention_time": null, "retention_index": 2379.7, "precursor_mz": 360.62118, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[70.07758, 1205.0], [73.04679, 1618.0], [74.01508, 6661.0], [75.02293, 13629.0], [78.0464, 5633.0], [79.05421, 6749.0], [79.92561, 4789.0], [81.52682, 3711.0], [81.92353, 1082.0], [82.53467, 1126.0], [88.03069, 1627.0], [93.9413, 1127.0], [95.0491, 2073.0], [95.08553, 2939.0], [98.01522, 1558.0], [103.0542, 2460.0], [104.06203, 1110.0], [106.07768, 1781.0], [107.04919, 1401.0], [112.00734, 1397.0], [116.06201, 2173.0], [118.99774, 1106.0], [119.08553, 1127.0], [120.97711, 1315.0], [121.06471, 2671.0], [123.11658, 1300.0], [126.04638, 2864.0], [129.01012, 5372.0], [133.01318, 2948.0], [135.0625, 2520.0], [135.1167, 2172.0], [138.99445, 45070.0], [139.00565, 8682.0], [140.9915, 26059.0], [142.00615, 1749.0], [147.08018, 2601.0], [150.04419, 2930.0], [153.00326, 1740.0], [155.08543, 1849.0], [159.11668, 1461.0], [163.05411, 13876.0], [164.06198, 9135.0], [168.08856, 1454.0], [169.03448, 2253.0], [171.95169, 1244.0], [175.14772, 1364.0], [176.06165, 9902.0], [196.97522, 1360.0], [199.03062, 14723.0], [221.08421, 2564.0], [223.06361, 1133.0], [225.04277, 7546.0], [228.02126, 3568.0], [229.00108, 2533.0], [230.99824, 1117.0], [251.00234, 104885.0], [251.85996, 1664.0], [252.99939, 65587.0], [254.00272, 10181.0], [265.0195, 1496.0], [266.99884, 2730.0], [281.05069, 2669.0], [299.06149, 3239.0], [324.98612, 1665.0], [359.02802, 1144.0], [360.0278, 1064.0], [387.00278, 1743.0], [401.05405, 1386.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H10O", "inchikey": "RWCCWEUUXYIKHB-UHFFFAOYSA-N", "smiles": "O=C(C1=CC=CC=C1)C1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"71.08551": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "76.03075": "Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03854": "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "95.04913": "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "105.03347": "Theoretical m/z 105.033489, Mass diff 0 (0.18 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True", "107.08548": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "143.08542": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "153.06973": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "165.06975": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "169.06461": "Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O", "181.06461": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "182.07237": "Theoretical m/z 182.072617, Mass diff 0 (1.36 ppm), SMILES O=C(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C13H10O]+, Rule of HR False"}, "num_peaks": "26", "compound_name": "Benzophenone", "retention_time": null, "retention_index": 1659.6, "precursor_mz": 182.07237, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[71.08551, 165195.0], [74.01508, 132161.0], [75.02605, 76412.0], [76.03075, 189457.0], [77.03854, 2828210.0], [78.04192, 184114.0], [95.04913, 741441.0], [96.05244, 51218.0], [105.03347, 4731062.0], [106.0368, 312683.0], [107.08548, 75829.0], [126.04633, 59227.0], [143.08542, 59751.0], [151.02399, 81842.0], [152.0619, 408670.0], [153.06973, 269014.0], [154.07753, 163239.0], [165.06975, 87444.0], [169.06461, 89550.0], [171.11665, 96789.0], [181.06461, 2793537.0], [182.07237, 3111469.0], [183.07573, 414740.0], [223.06351, 69496.0], [227.02197, 62326.0], [299.06146, 94478.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H12O", "inchikey": "WXPWZZHELZEVPO-UHFFFAOYSA-N", "smiles": "CC1=CC=C(C=C1)C(=O)C1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03848": "Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04632": "Theoretical m/z 78.046403, Mass diff 0 (1.06 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "89.03848": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04635": "Theoretical m/z 90.046401, Mass diff 0 (0.56 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False", "91.05412": "Theoretical m/z 91.054226, Mass diff 0 (1.16 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "95.04905": "Theoretical m/z 95.049141, Mass diff 0 (-0.96 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "105.03339": "Theoretical m/z 105.033489, Mass diff 0 (0.94 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True", "109.06468": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "115.05405": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.04899": "Theoretical m/z 119.049144, Mass diff 0 (1.3 ppm), SMILES *C(=O)C1=CC=C(C=C1)C, Annotation [C8H8O-H]+, Rule of HR True", "153.06952": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "165.0696": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.08519": "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11", "181.06439": "Theoretical m/z 181.064792, Mass diff 0 (2.22 ppm), SMILES *C1=CC=C(C=C1)C(=O)C=2C=CC=CC2, Annotation [C13H10O-H]+, Rule of HR True", "195.08009": "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O", "196.08788": "Theoretical m/z 196.088273, Mass diff 0 (2 ppm), SMILES O=C(C=1C=CC=CC1)C2=CC=C(C=C2)C, Annotation [C14H12O]+, Rule of HR False"}, "num_peaks": "25", "compound_name": "4-Methylbenzophenone", "retention_time": null, "retention_index": 1786.6, "precursor_mz": 196.08788, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03848, 637746.0], [78.04632, 54478.0], [89.03848, 232060.0], [90.04635, 66496.0], [91.05412, 1468510.0], [92.05748, 110229.0], [95.04905, 221257.0], [96.03372, 103955.0], [105.03339, 718545.0], [106.03673, 59021.0], [109.06468, 343607.0], [115.05405, 64684.0], [119.04899, 4571288.0], [120.05232, 387036.0], [152.06174, 206442.0], [153.06952, 120073.0], [164.06168, 48032.0], [165.0696, 296941.0], [166.07284, 70774.0], [167.08519, 101912.0], [181.06439, 2728311.0], [182.06775, 379502.0], [195.08009, 108307.0], [196.08788, 789222.0], [197.09122, 114580.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H3Br3O", "inchikey": "BSWWXRFVMJHFBN-UHFFFAOYSA-N", "smiles": "OC1=C(Br)C=C(Br)C=C1Br", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01511": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "78.91777": "Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br", "116.93339": "Theoretical m/z 116.933987, Mass diff 0 (0 ppm), Formula C3H2Br", "138.91742": "Theoretical m/z 138.918337, Mass diff 0 (0 ppm), Formula C5Br", "140.93335": "Theoretical m/z 140.933987, Mass diff 0 (0 ppm), Formula C5H2Br", "158.9437": "Theoretical m/z 158.944552, Mass diff 0 (0 ppm), Formula C5H4BrO", "194.84375": "Theoretical m/z 194.844499, Mass diff 0 (0 ppm), Formula C3HBr2", "198.83971": "Theoretical m/z 198.839414, Mass diff -0.001 (0 ppm), Formula C2HBr2O", "220.85945": "Theoretical m/z 220.860149, Mass diff 0 (0 ppm), Formula C5H3Br2", "224.85535": "Theoretical m/z 224.855064, Mass diff -0.001 (0 ppm), Formula C4H3Br2O", "302.76596": "Theoretical m/z 302.765576, Mass diff -0.001 (0 ppm), Formula C4H2Br3O", "327.77258": "Theoretical m/z 327.772858, Mass diff 0 (0.85 ppm), SMILES BrC=1C=C(Br)C(O)=C(Br)C1, Annotation [C6H3Br3O]+, Rule of HR False"}, "num_peaks": "85", "compound_name": "2,4,6-Tribromophenol", "retention_time": null, "retention_index": 1677.9, "precursor_mz": 327.77258, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[72.08886, 13064.0], [74.01511, 9621.0], [77.03856, 32167.0], [78.91777, 16718.0], [79.05422, 58824.0], [80.91577, 27550.0], [81.06988, 13820.0], [82.07769, 37606.0], [83.08549, 15743.0], [86.10449, 13020.0], [90.01006, 34871.0], [91.05424, 86976.0], [92.06204, 56863.0], [93.0699, 267355.0], [94.04133, 31807.0], [95.08553, 36179.0], [96.09334, 15184.0], [97.10117, 15355.0], [107.0855, 90059.0], [108.09332, 12041.0], [109.10118, 20245.0], [110.10893, 12902.0], [111.11681, 14800.0], [115.92555, 13025.0], [116.04942, 16767.0], [116.93339, 18978.0], [117.06982, 16711.0], [117.92346, 10616.0], [118.06501, 26323.0], [118.9314, 17413.0], [119.08547, 15368.0], [121.1011, 12148.0], [122.10892, 58838.0], [125.13243, 20715.0], [128.06198, 9673.0], [130.06497, 10507.0], [132.09325, 8587.0], [138.91742, 11632.0], [139.92552, 14985.0], [140.93335, 235620.0], [141.93677, 35524.0], [142.93132, 228564.0], [143.08545, 6890.0], [143.93459, 18952.0], [144.09325, 7202.0], [149.04477, 10957.0], [154.07745, 7390.0], [157.93604, 20018.0], [158.9437, 14518.0], [159.93404, 21665.0], [160.9418, 15633.0], [169.10104, 19041.0], [169.93597, 46905.0], [171.93398, 52591.0], [184.12454, 11352.0], [185.13236, 11329.0], [194.84375, 9627.0], [196.84166, 17378.0], [198.83971, 9209.0], [209.01148, 10219.0], [209.13217, 7603.0], [219.85167, 29381.0], [220.85945, 73926.0], [221.84961, 51818.0], [222.85744, 116586.0], [223.84756, 31566.0], [224.85535, 58582.0], [225.04277, 9999.0], [247.84653, 53226.0], [248.85477, 21335.0], [249.84448, 114206.0], [250.85266, 42020.0], [251.84236, 70157.0], [252.8506, 23418.0], [253.8578, 6994.0], [300.768, 16119.0], [302.76596, 16880.0], [327.77258, 219979.0], [328.77554, 19358.0], [329.77054, 674159.0], [330.77386, 48668.0], [331.76843, 631579.0], [332.77176, 44568.0], [333.76639, 208218.0], [334.76987, 12847.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H4Cl2N2O2", "inchikey": "BIXZHMJUSMUDOQ-UHFFFAOYSA-N", "smiles": "NC1=C(Cl)C=C(C=C1Cl)[N+]([O-])=O", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"72.98383": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "90.03374": "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N", "96.98386": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "111.99465": "Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN", "123.9947": "Theoretical m/z 123.994851, Mass diff 0 (1.22 ppm), SMILES *C=1C=C(*)C(N)=C(Cl)C1, Annotation [C6H6ClN-3H]+, Rule of HR True", "132.96051": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "139.98952": "Theoretical m/z 139.989768, Mass diff 0 (1.77 ppm), SMILES *C=1C=C(C=C(Cl)C1*)[N+](*)=O, Annotation [C6H5ClNO-2H]+, Rule of HR False", "142.0052": "Theoretical m/z 142.005418, Mass diff 0 (1.53 ppm), SMILES *C=1C=C(C=C(Cl)C1*)[N+](*)=O, Annotation [C6H5ClNO]+, Rule of HR False", "147.97133": "Theoretical m/z 147.972079, Mass diff 0 (0 ppm), Formula C5H4Cl2N", "159.97116": "Theoretical m/z 159.971531, Mass diff 0 (2.32 ppm), SMILES *C=1C=C(Cl)C(N)=C(Cl)C1, Annotation [C6H5Cl2N-H]+, Rule of HR True", "175.9661": "Theoretical m/z 175.966447, Mass diff 0 (1.97 ppm), SMILES *C1=C(Cl)C=C(C=C1Cl)[N+](*)=O, Annotation [C6H4Cl2NO]+, Rule of HR False", "205.96413": "Theoretical m/z 205.964432, Mass diff 0 (1.47 ppm), SMILES O=[N+]([O-])C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C6H4Cl2N2O2]+, Rule of HR False"}, "num_peaks": "94", "compound_name": "2,6-Dichloro-4-nitroaniline", "retention_time": null, "retention_index": 1755.7, "precursor_mz": 205.96413, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[70.07762, 1519.0], [72.08874, 7534.0], [72.98383, 10397.0], [78.91771, 2501.0], [80.06195, 1467.0], [81.0698, 14405.0], [82.07758, 1590.0], [82.53455, 1148.0], [86.10443, 6354.0], [87.04401, 3042.0], [89.03846, 5235.0], [90.03374, 9092.0], [93.94112, 2747.0], [94.04125, 5645.0], [96.09324, 9043.0], [96.98386, 33627.0], [98.98094, 5844.0], [99.08028, 1767.0], [99.11669, 5294.0], [100.12, 1097.0], [106.07764, 3461.0], [108.09319, 1158.0], [110.10886, 6545.0], [111.99465, 2650.0], [113.13227, 9708.0], [118.07741, 2303.0], [121.10098, 1387.0], [122.1088, 1776.0], [123.11662, 1916.0], [123.9947, 58628.0], [125.00256, 5343.0], [125.99171, 21401.0], [127.05412, 1267.0], [127.148, 6527.0], [132.96051, 14383.0], [134.95746, 10229.0], [138.14004, 1057.0], [139.05399, 1565.0], [139.14784, 2972.0], [139.98952, 1611.0], [142.0052, 3255.0], [147.11653, 3342.0], [147.97133, 20218.0], [149.13222, 2859.0], [149.96834, 14443.0], [150.14003, 1526.0], [151.96526, 1042.0], [153.02039, 2533.0], [153.16336, 993.0], [156.09297, 5180.0], [159.11659, 3017.0], [159.97116, 21720.0], [160.12431, 1207.0], [161.96817, 11623.0], [163.14796, 922.0], [169.10082, 17437.0], [170.10443, 1813.0], [174.12767, 1171.0], [175.9661, 91344.0], [176.96936, 2540.0], [177.96314, 50607.0], [179.17888, 1005.0], [179.96002, 5775.0], [184.08792, 4477.0], [185.13203, 3893.0], [189.16328, 1707.0], [189.96899, 5264.0], [191.08481, 2848.0], [192.00021, 1659.0], [195.11664, 1056.0], [197.04445, 1488.0], [198.13983, 4526.0], [205.96413, 50645.0], [206.96736, 940.0], [207.96118, 32753.0], [208.0316, 2379.0], [209.13228, 1133.0], [209.95816, 1972.0], [210.01059, 3054.0], [211.06015, 4292.0], [217.19478, 1854.0], [229.19513, 1241.0], [231.21069, 1170.0], [232.21797, 4434.0], [266.99866, 4275.0], [285.00928, 5158.0], [325.98483, 988.0], [329.01407, 1954.0], [330.95914, 1905.0], [416.10773, 1365.0], [418.99442, 2957.0], [429.0878, 2453.0], [475.07263, 1159.0], [535.10876, 952.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H12", "inchikey": "DOWJXOHBNXRUOD-UHFFFAOYSA-N", "smiles": "CC1=C2C=CC3=CC=CC=C3C2=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"87.02295": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "115.05428": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "139.0542": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "151.05411": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "163.05417": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "165.06982": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "176.06192": "Theoretical m/z 176.062048, Mass diff 0 (0.73 ppm), SMILES *C1=CC=CC2=C1C=CC=3C=CC=CC32, Annotation [C14H10-2H]+, Rule of HR False", "187.05421": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06987": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "191.0854": "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11", "192.09314": "Theoretical m/z 192.093354, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC3=C2C=CC=C3C, Annotation [C15H12]+, Rule of HR False"}, "num_peaks": "27", "compound_name": "1-Methylphenanthrene", "retention_time": null, "retention_index": 1967.3, "precursor_mz": 192.09314, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[81.52688, 156138.0], [82.53469, 149017.0], [87.02295, 80414.0], [93.52692, 194930.0], [94.53471, 563090.0], [95.03639, 154028.0], [96.03387, 133162.0], [108.03385, 81225.0], [115.05428, 76529.0], [139.0542, 113921.0], [150.04642, 119362.0], [151.05411, 64375.0], [152.062, 120785.0], [162.04634, 80253.0], [163.05417, 339482.0], [164.06197, 278118.0], [165.06982, 1216416.0], [166.07321, 178307.0], [176.06192, 211960.0], [187.05421, 331565.0], [188.06201, 276368.0], [189.06987, 2666388.0], [190.07762, 1522730.0], [191.0854, 5124996.0], [192.09314, 6308095.0], [193.09648, 951522.0], [194.09988, 73655.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H7Cl3O2", "inchikey": "XEFQLINVKFYRCS-UHFFFAOYSA-N", "smiles": "OC1=C(OC2=CC=C(Cl)C=C2Cl)C=CC(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01516": "Theoretical m/z 74.015103, Mass diff 0 (0.78 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "77.03861": "Theoretical m/z 77.038578, Mass diff 0 (0.42 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True", "79.0543": "Theoretical m/z 79.054228, Mass diff 0 (0.91 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6+H]+, Rule of HR True", "87.04412": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "99.04417": "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2", "108.98403": "Theoretical m/z 108.983957, Mass diff 0 (0.67 ppm), SMILES *C1=CC=C(Cl)C=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True", "114.99461": "Theoretical m/z 114.995067, Mass diff 0 (0 ppm), Formula C5H4ClO", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "131.99739": "Theoretical m/z 132, Mass diff 0.002 (0 ppm), Formula C11", "132.96074": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.98941": "Theoretical m/z 142.989429, Mass diff 0 (0.13 ppm), SMILES *OC1=CC=C(Cl)C=C1O, Annotation [C6H5ClO2-H]+, Rule of HR True", "155.04933": "Theoretical m/z 155.04969, Mass diff 0 (0 ppm), Formula C11H7O", "172.96693": "Theoretical m/z 172.969158, Mass diff 0.002 (0 ppm), Formula C5H8Cl3", "189.01002": "Theoretical m/z 189.010717, Mass diff 0 (0 ppm), Formula C11H6ClO", "192.98048": "Theoretical m/z 192.98231, Mass diff 0.001 (0 ppm), Formula C7H7Cl2O2", "200.97318": "Theoretical m/z 200.974332, Mass diff 0.001 (0 ppm), Formula C11H2ClO2", "217.00513": "Theoretical m/z 217.00509, Mass diff 0 (0.18 ppm), SMILES *C1=CC=C(OC2=CC=C(Cl)C=C2O)C(*)=C1, Annotation [C12H9ClO2-3H]+, Rule of HR True", "252.98207": "Theoretical m/z 252.981769, Mass diff 0 (1.19 ppm), SMILES *C1=CC(Cl)=CC=C1OC2=CC=C(Cl)C=C2O, Annotation [C12H8Cl2O2-H]+, Rule of HR True", "287.95074": "Theoretical m/z 287.950623, Mass diff 0 (0.41 ppm), SMILES ClC1=CC=C(OC2=CC=C(Cl)C=C2O)C(Cl)=C1, Annotation [C12H7Cl3O2]+, Rule of HR False"}, "num_peaks": "93", "compound_name": "Triclosan", "retention_time": null, "retention_index": 2122.8, "precursor_mz": 287.95074, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.04685, 16633.0], [74.01516, 13175.0], [75.02615, 14958.0], [76.03084, 2431.0], [77.03861, 3137.0], [79.0543, 13330.0], [79.92556, 1179.0], [80.91583, 4514.0], [81.06997, 2815.0], [81.92362, 2482.0], [83.08562, 8252.0], [85.99185, 17787.0], [87.04412, 13473.0], [89.03864, 4033.0], [92.05759, 4560.0], [93.94132, 1246.0], [97.9918, 1979.0], [99.04417, 4352.0], [101.05977, 6972.0], [108.98403, 12560.0], [109.1012, 3077.0], [113.98679, 17617.0], [114.99461, 28853.0], [115.05424, 2524.0], [115.9839, 2684.0], [116.06207, 2004.0], [116.99161, 10363.0], [117.06992, 1298.0], [118.07759, 1860.0], [119.08554, 1861.0], [121.06488, 2984.0], [129.06981, 1717.0], [131.0856, 1295.0], [131.99739, 2103.0], [132.96074, 5163.0], [133.10126, 1305.0], [136.0883, 1223.0], [141.0697, 2440.0], [142.98941, 9641.0], [143.1067, 7522.0], [145.96848, 47289.0], [147.06569, 2189.0], [147.96553, 37978.0], [148.96875, 1227.0], [149.96256, 6569.0], [152.06203, 2854.0], [155.04933, 13762.0], [157.12207, 2282.0], [161.96344, 3200.0], [162.02301, 8798.0], [163.9605, 3363.0], [165.06985, 2684.0], [169.03465, 2190.0], [171.95177, 1154.0], [172.96693, 2603.0], [173.94983, 2545.0], [178.07754, 1113.0], [181.06474, 2727.0], [183.08048, 3810.0], [184.0882, 1266.0], [185.15334, 1211.0], [189.01002, 12766.0], [192.98048, 1117.0], [193.04993, 1148.0], [195.9839, 1406.0], [196.97514, 1406.0], [197.13252, 1603.0], [200.97318, 1653.0], [208.03184, 1515.0], [211.06055, 4096.0], [217.00513, 6298.0], [218.01298, 76295.0], [219.01636, 12735.0], [220.01001, 31464.0], [221.0136, 5755.0], [239.09511, 4953.0], [241.09172, 1803.0], [241.21603, 1715.0], [251.97409, 17726.0], [252.98207, 27700.0], [253.97113, 13178.0], [254.97897, 19161.0], [255.2321, 7201.0], [265.01981, 1155.0], [266.99933, 2349.0], [283.0307, 3000.0], [287.00674, 2282.0], [287.95074, 105160.0], [288.95429, 9821.0], [289.94778, 99377.0], [290.95123, 15124.0], [291.94488, 25350.0], [400.98502, 2332.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H11N3O", "inchikey": "MCPKSFINULVDNX-UHFFFAOYSA-N", "smiles": "CC1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"76.03082": "Theoretical m/z 76.030753, Mass diff 0 (0.89 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-2H]+, Rule of HR False", "77.03864": "Theoretical m/z 77.038578, Mass diff 0 (0.81 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04651": "Theoretical m/z 78.046403, Mass diff 0 (1.37 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False", "91.04177": "Theoretical m/z 91.041647, Mass diff 0 (1.35 ppm), SMILES *N=C1C=CC=CC1(*)*, Annotation [C6H7N-2H]+, Rule of HR False", "92.04958": "Theoretical m/z 92.049472, Mass diff 0 (1.17 ppm), SMILES *N=C1C=CC=CC1(*)*, Annotation [C6H7N-H]+, Rule of HR True", "93.05743": "Theoretical m/z 93.057297, Mass diff 0 (1.42 ppm), SMILES *N=C1C=CC=CC1(*)*, Annotation [C6H7N]+, Rule of HR False", "94.04144": "Theoretical m/z 94.041313, Mass diff 0 (1.35 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.04927": "Theoretical m/z 95.049141, Mass diff 0 (1.36 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "105.07001": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05433": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.04771": "Theoretical m/z 119.047799, Mass diff 0 (0.75 ppm), SMILES *N1N=C2C=CC=CC2=N1, Annotation [C6H5N3]+, Rule of HR False", "120.05561": "Theoretical m/z 120.055624, Mass diff 0 (0.12 ppm), SMILES *N1N=C2C=CC=CC2=N1, Annotation [C6H5N3+H]+, Rule of HR True", "128.0621": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "130.06523": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "141.06995": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "154.06519": "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N", "155.06044": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "166.06523": "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N", "168.08078": "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N", "180.08086": "Theoretical m/z 180.08078, Mass diff 0 (0.44 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "182.0601": "Theoretical m/z 182.060589, Mass diff 0 (0 ppm), Formula C12H8NO", "196.07574": "Theoretical m/z 196.076239, Mass diff 0 (0 ppm), Formula C13H10NO", "224.08197": "Theoretical m/z 224.082387, Mass diff 0 (0 ppm), Formula C13H10N3O", "225.0898": "Theoretical m/z 225.089661, Mass diff 0 (0.62 ppm), SMILES OC1=CC=C(C=C1N2N=C3C=CC=CC3=N2)C, Annotation [C13H11N3O]+, Rule of HR False"}, "num_peaks": "29", "compound_name": "Drometrizole", "retention_time": null, "retention_index": 2085.6, "precursor_mz": 225.0898, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[76.03082, 15009.0], [77.03864, 33079.0], [78.04651, 48189.0], [91.04177, 73799.0], [92.04958, 85947.0], [93.05743, 117864.0], [94.04144, 13541.0], [95.04927, 12490.0], [105.07001, 20705.0], [115.05433, 23509.0], [119.04771, 15500.0], [120.05561, 29154.0], [128.0621, 18543.0], [130.06523, 11866.0], [141.06995, 20135.0], [154.06519, 142192.0], [155.06044, 34708.0], [166.06523, 15144.0], [167.07303, 129768.0], [168.08078, 249176.0], [169.08423, 47360.0], [180.08086, 15626.0], [182.0601, 28026.0], [196.07574, 145844.0], [197.07906, 23997.0], [224.08197, 120301.0], [225.0898, 1182014.0], [226.04201, 13272.0], [226.09306, 178902.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H22O", "inchikey": "HEOCBCNFKCOKBX-SDNWHVSQSA-N", "smiles": "CC1=CC=C(C=C1)C=C2C3CCC(C2=O)(C3(C)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"76.03079": "Theoretical m/z 76.030753, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-2H]+, Rule of HR False", "77.03863": "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04649": "Theoretical m/z 78.046403, Mass diff 0 (1.12 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "79.0543": "Theoretical m/z 79.054228, Mass diff 0 (0.91 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True", "81.06997": "Theoretical m/z 81.069878, Mass diff 0 (1.14 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08556": "Theoretical m/z 83.085527, Mass diff 0 (0.4 ppm), SMILES *C(*)C(C)(C)C(*)(*)C, Annotation [C6H14-3H]+, Rule of HR True", "89.03864": "Theoretical m/z 89.038575, Mass diff 0 (0.72 ppm), SMILES *C1=CC=C(C=C1)C(*)*, Annotation [C7H8-3H]+, Rule of HR True", "90.04641": "Theoretical m/z 90.046401, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False", "91.05433": "Theoretical m/z 91.054226, Mass diff 0 (1.15 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "92.06214": "Theoretical m/z 92.062052, Mass diff 0 (0.96 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-6H]+, Rule of HR False", "93.07002": "Theoretical m/z 93.069877, Mass diff 0 (1.54 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-5H]+, Rule of HR True", "94.04143": "Theoretical m/z 94.041313, Mass diff 0 (1.24 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08562": "Theoretical m/z 95.085527, Mass diff 0 (0.98 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-3H]+, Rule of HR True", "102.04648": "Theoretical m/z 102.046401, Mass diff 0 (0.78 ppm), SMILES *C(*)=CC1=CC=C(*)C=C1, Annotation [C8H8-2H]+, Rule of HR False", "103.05432": "Theoretical m/z 103.054226, Mass diff 0 (0.92 ppm), SMILES *C(*)=CC1=CC=C(*)C=C1, Annotation [C8H8-H]+, Rule of HR True", "104.06216": "Theoretical m/z 104.062048, Mass diff 0 (1.07 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10-2H]+, Rule of HR False", "105.06999": "Theoretical m/z 105.069873, Mass diff 0 (1.11 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10-H]+, Rule of HR True", "106.0778": "Theoretical m/z 106.077698, Mass diff 0 (0.96 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10]+, Rule of HR False", "107.08559": "Theoretical m/z 107.085524, Mass diff 0 (0.62 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10+H]+, Rule of HR True", "108.09341": "Theoretical m/z 108.09335, Mass diff 0 (0.56 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-4H]+, Rule of HR False", "109.10125": "Theoretical m/z 109.101175, Mass diff 0 (0.69 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-3H]+, Rule of HR True", "113.0387": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "115.05432": "Theoretical m/z 115.054223, Mass diff 0 (0.84 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-3H]+, Rule of HR True", "116.06212": "Theoretical m/z 116.062048, Mass diff 0 (0.62 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-2H]+, Rule of HR False", "117.06991": "Theoretical m/z 117.069873, Mass diff 0 (0.31 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-H]+, Rule of HR True", "119.08562": "Theoretical m/z 119.085524, Mass diff 0 (0.81 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10+H]+, Rule of HR True", "120.05718": "Theoretical m/z 120.056963, Mass diff 0 (1.81 ppm), SMILES *C(=O)C1(*)CCC(*)C1(C)C, Annotation [C8H14O-6H]+, Rule of HR False", "121.10126": "Theoretical m/z 121.10118, Mass diff 0 (0.66 ppm), SMILES *C(*)(*)C1CCC(*)(C)C1(C)C, Annotation [C9H18-5H]+, Rule of HR True", "122.07273": "Theoretical m/z 122.072613, Mass diff 0 (0.96 ppm), SMILES *C(=O)C1(*)CCC(*)C1(C)C, Annotation [C8H14O-4H]+, Rule of HR False", "127.05426": "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7", "128.06213": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06993": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.0856": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "132.05708": "Theoretical m/z 132.056962, Mass diff 0 (0.9 ppm), SMILES *C1=CC=C(C=C1)C=C(*)C(*)=O, Annotation [C9H8O]+, Rule of HR False", "133.06486": "Theoretical m/z 133.064787, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(C=C1)C=C(*)C(*)=O, Annotation [C9H8O+H]+, Rule of HR True", "134.10901": "Theoretical m/z 134.109005, Mass diff 0 (0.04 ppm), SMILES *C=C(*)C1CCC(*)(C)C1(C)C, Annotation [C10H18-4H]+, Rule of HR False", "139.05428": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06995": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "143.0856": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "145.06488": "Theoretical m/z 145.064792, Mass diff 0 (0.6 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O-H]+, Rule of HR True", "146.07269": "Theoretical m/z 146.072617, Mass diff 0 (0.5 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O]+, Rule of HR False", "147.08049": "Theoretical m/z 147.080442, Mass diff 0 (0.32 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O+H]+, Rule of HR True", "149.09615": "Theoretical m/z 149.096088, Mass diff 0 (0.42 ppm), SMILES *C=C1C(=O)C2(*)CCC1C2(C)C, Annotation [C10H14O-H]+, Rule of HR True", "153.0699": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08554": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "157.06482": "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O", "159.0805": "Theoretical m/z 159.08099, Mass diff 0 (0 ppm), Formula C11H11O", "165.06993": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "166.07779": "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10", "167.08554": "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11", "169.0648": "Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O", "169.10121": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", "171.08046": "Theoretical m/z 171.08099, Mass diff 0 (0 ppm), Formula C12H11O", "178.0778": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.08548": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "181.10112": "Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13", "183.11685": "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15", "185.1326": "Theoretical m/z 185.133026, Mass diff 0 (0 ppm), Formula C14H17", "189.06982": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "191.08557": "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11", "193.10118": "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13", "195.11682": "Theoretical m/z 195.116826, Mass diff 0 (0.03 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C(*)C(C)(C)C(*)(*)C, Annotation [C15H22-7H]+, Rule of HR True", "197.09608": "Theoretical m/z 197.09664, Mass diff 0 (0 ppm), Formula C14H13O", "199.14818": "Theoretical m/z 199.148126, Mass diff 0 (0.27 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C(*)C(C)(C)C(*)(*)C, Annotation [C15H22-3H]+, Rule of HR True", "209.13272": "Theoretical m/z 209.132476, Mass diff 0 (1.17 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C2CCC(*)(*)C2(C)C, Annotation [C16H22-5H]+, Rule of HR True", "211.11182": "Theoretical m/z 211.111749, Mass diff 0 (0.34 ppm), SMILES *C1C(=CC2=CC=C(C=C2)C)C(=O)C(*)(*)C1(C)C, Annotation [C15H18O-3H]+, Rule of HR True", "211.14821": "Theoretical m/z 211.148132, Mass diff 0 (0.37 ppm), SMILES CC1=C(C)C2=C([CH+]CCC=C(C)\\C=C/2)C=C1, Annotation [C16H19]+, Rule of HR True", "213.12762": "Theoretical m/z 213.127399, Mass diff 0 (1.04 ppm), SMILES *C1C(=CC2=CC=C(C=C2)C)C(=O)C(*)(*)C1(C)C, Annotation [C15H18O-H]+, Rule of HR True", "221.13269": "Theoretical m/z 221.133026, Mass diff 0 (0 ppm), Formula C17H17", "223.14825": "Theoretical m/z 223.148676, Mass diff 0 (0 ppm), Formula C17H19", "225.12749": "Theoretical m/z 225.127399, Mass diff 0 (0.4 ppm), SMILES *C1=CC=C(C=C1)C=C2C(=O)C3(*)CCC2C3(C)C, Annotation [C16H18O-H]+, Rule of HR True", "239.14314": "Theoretical m/z 239.143039, Mass diff 0 (0.42 ppm), SMILES *C12C(=O)C(=CC3=CC=C(C=C3)C)C(CC1)C2(C)C, Annotation [C17H20O-H]+, Rule of HR True", "253.15889": "Theoretical m/z 253.158685, Mass diff 0 (0.81 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C(=O)[C](C)CC[CH]C(*)(C)C, Annotation [C18H24O-3H]+, Rule of HR True", "254.16666": "Theoretical m/z 254.16652, Mass diff 0 (0.55 ppm), SMILES O=C1C(=CC2=CC=C(C=C2)C)C3CCC1(C)C3(C)C, Annotation [C18H22O]+, Rule of HR False"}, "num_peaks": "118", "compound_name": "Enzacamene", "retention_time": null, "retention_index": 2079.0, "precursor_mz": 254.16666, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02613, 11373.0], [76.03079, 16087.0], [77.03863, 54017.0], [78.04649, 22865.0], [79.0543, 64085.0], [81.06997, 15148.0], [83.08556, 10080.0], [89.03864, 49966.0], [90.04641, 5802.0], [91.05433, 135182.0], [92.06214, 34007.0], [93.07002, 73428.0], [94.04143, 43089.0], [95.08562, 72691.0], [96.03384, 16227.0], [96.08894, 7883.0], [102.04648, 27576.0], [103.05432, 26634.0], [104.06216, 11120.0], [105.06999, 206161.0], [106.0778, 88693.0], [107.08559, 39853.0], [108.09341, 58614.0], [109.10125, 15300.0], [113.0387, 5968.0], [115.05432, 287582.0], [116.06212, 69272.0], [117.06991, 52335.0], [118.07776, 9759.0], [119.08562, 69386.0], [120.05718, 23857.0], [121.10126, 40877.0], [122.07273, 5077.0], [126.04635, 19433.0], [127.05426, 30656.0], [128.06213, 502466.0], [129.06993, 198636.0], [130.07784, 47603.0], [131.0856, 40646.0], [132.05708, 37991.0], [133.06486, 50197.0], [134.10901, 8960.0], [139.05428, 29530.0], [141.06995, 243143.0], [142.07779, 102914.0], [143.0856, 240917.0], [144.08899, 53147.0], [145.06488, 74720.0], [146.07269, 18668.0], [147.08049, 30500.0], [148.0883, 71357.0], [149.04494, 16092.0], [149.09615, 120414.0], [150.09953, 11086.0], [151.02422, 10148.0], [152.06206, 75947.0], [153.0699, 115826.0], [154.07773, 82011.0], [155.08554, 474694.0], [156.08894, 98898.0], [157.06482, 212754.0], [158.06822, 26747.0], [159.0805, 8626.0], [162.10411, 13263.0], [164.062, 5303.0], [165.06993, 118712.0], [166.07779, 45833.0], [167.08554, 68308.0], [168.09334, 86395.0], [169.0648, 22206.0], [169.10121, 380428.0], [170.10907, 197125.0], [171.08046, 178555.0], [172.0883, 99010.0], [173.09174, 10575.0], [178.0778, 33904.0], [179.08548, 42346.0], [180.09348, 19040.0], [181.10112, 78620.0], [182.1091, 30888.0], [183.11685, 283506.0], [184.12019, 76726.0], [185.1326, 37217.0], [189.06982, 6271.0], [191.08557, 7847.0], [192.09325, 5846.0], [193.10118, 21978.0], [194.10936, 8930.0], [195.11682, 34130.0], [196.12472, 63633.0], [197.09608, 82573.0], [198.14032, 69150.0], [199.14818, 17324.0], [206.10913, 15647.0], [207.03249, 10277.0], [207.1022, 6200.0], [209.13272, 15858.0], [210.10408, 7057.0], [211.06059, 5893.0], [211.11182, 74789.0], [211.14821, 281095.0], [212.11972, 86130.0], [213.12762, 11781.0], [221.13269, 47438.0], [222.13603, 6735.0], [223.14825, 30175.0], [224.11958, 5039.0], [225.043, 13026.0], [225.12749, 32823.0], [226.17166, 102893.0], [227.02219, 7074.0], [227.17506, 15899.0], [236.15613, 10882.0], [239.14314, 254460.0], [240.14645, 47499.0], [253.15889, 13939.0], [254.16666, 369947.0], [255.16995, 72293.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H24ClN3O", "inchikey": "UWSMKYBKUPAEJQ-UHFFFAOYSA-N", "smiles": "CC(C)(C)C1=CC(N2N=C3C=CC(Cl)=CC3=N2)=C(O)C(=C1)C(C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"76.01825": "Theoretical m/z 76.018724, Mass diff 0 (0 ppm), Formula C5H2N", "77.03862": "Theoretical m/z 77.038575, Mass diff 0 (0.58 ppm), SMILES *C=1C=CC(*)(*)C(*)(*)C1, Annotation [C6H8-3H]+, Rule of HR True", "79.0543": "Theoretical m/z 79.054226, Mass diff 0 (0.94 ppm), SMILES *C=1C=CC(*)(*)C(*)(*)C1, Annotation [C6H8-H]+, Rule of HR True", "90.03394": "Theoretical m/z 90.033822, Mass diff 0 (1.31 ppm), SMILES *N=C1C=CC(*)=CC1(*)*, Annotation [C6H7N-3H]+, Rule of HR True", "91.05431": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "98.99956": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "103.0543": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06995": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05428": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06215": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.0699": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "126.01059": "Theoretical m/z 126.010502, Mass diff 0 (0.7 ppm), SMILES *N=C1C=CC(Cl)=CC1(*)*, Annotation [C6H6ClN-H]+, Rule of HR True", "128.06212": "Theoretical m/z 128.062044, Mass diff 0 (0.59 ppm), SMILES *C=1C=C(C=C(*)C1*)C(C)(C)C, Annotation [C10H14-6H]+, Rule of HR False", "129.06993": "Theoretical m/z 129.069869, Mass diff 0 (0.47 ppm), SMILES *C=1C=C(C=C(*)C1*)C(C)(C)C, Annotation [C10H14-5H]+, Rule of HR True", "130.06517": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "131.08569": "Theoretical m/z 131.085519, Mass diff 0 (1.3 ppm), SMILES *C=1C=C(C=C(*)C1*)C(C)(C)C, Annotation [C10H14-3H]+, Rule of HR True", "133.0649": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "145.06482": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "147.08044": "Theoretical m/z 147.080438, Mass diff 0 (0.01 ppm), SMILES *C=1C=C(C=C(*)C1O)C(C)(C)C, Annotation [C10H14O-3H]+, Rule of HR True", "154.0166": "Theoretical m/z 154.016645, Mass diff 0 (0.29 ppm), SMILES *N1N=C2C=CC(Cl)=CC2=N1, Annotation [C6H4ClN3+H]+, Rule of HR True", "258.04285": "Theoretical m/z 258.043415, Mass diff 0 (0 ppm), Formula C13H9ClN3O", "286.07428": "Theoretical m/z 286.074176, Mass diff 0 (0.36 ppm), SMILES *C=1C=C(C=C(C1O)N2N=C3C=CC(Cl)=CC3=N2)C(*)(C)C, Annotation [C15H14ClN3O-H]+, Rule of HR True", "300.06085": "Theoretical m/z 300.058002, Mass diff -0.003 (0 ppm), Formula C20H11ClN", "314.1055": "Theoretical m/z 314.106015, Mass diff 0 (0 ppm), Formula C17H17ClN3O", "342.13669": "Theoretical m/z 342.136768, Mass diff 0 (0.23 ppm), SMILES *C(C=1C=C(C(O)=C(C1)C(C)(C)C)N2N=C3C=CC(Cl)=CC3=N2)(C)C, Annotation [C19H22ClN3O-H]+, Rule of HR True", "357.16022": "Theoretical m/z 357.160249, Mass diff 0 (0.08 ppm), SMILES ClC=1C=CC2=NN(N=C2C1)C3=CC(=CC(=C3O)C(C)(C)C)C(C)(C)C, Annotation [C20H24ClN3O]+, Rule of HR False"}, "num_peaks": "40", "compound_name": "2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol", "retention_time": null, "retention_index": 2652.8, "precursor_mz": 357.16022, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[76.01825, 16597.0], [77.03862, 17372.0], [79.0543, 17890.0], [90.03394, 25865.0], [91.05431, 60624.0], [98.99956, 13350.0], [103.0543, 27770.0], [105.06995, 63689.0], [115.05428, 39840.0], [116.06215, 16063.0], [117.0699, 22306.0], [119.08559, 15347.0], [126.01059, 26033.0], [128.06212, 21367.0], [129.06993, 22296.0], [130.06517, 15165.0], [131.08569, 22988.0], [133.0649, 60858.0], [144.53047, 18455.0], [145.06482, 14388.0], [147.08044, 15003.0], [149.54082, 21034.0], [154.0166, 16004.0], [258.04285, 30544.0], [260.04019, 12594.0], [286.07428, 192635.0], [287.07794, 31549.0], [288.07138, 62836.0], [300.06085, 13024.0], [307.168, 13054.0], [314.1055, 38367.0], [316.10306, 13733.0], [342.13669, 1229530.0], [343.14023, 245419.0], [344.13367, 393264.0], [345.13727, 77896.0], [357.16022, 196321.0], [358.16394, 41554.0], [359.15714, 62894.0], [360.16037, 13107.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H25N3O", "inchikey": "IYAZLDLPUNDVAG-UHFFFAOYSA-N", "smiles": "CC(C)(C)CC(C)(C)C1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03863": "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04645": "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False", "79.05428": "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6+H]+, Rule of HR True", "91.05432": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "103.05431": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06998": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "120.05559": "Theoretical m/z 120.055624, Mass diff 0 (0.28 ppm), SMILES *N1N=C2C=CC=CC2=N1, Annotation [C6H5N3+H]+, Rule of HR True", "133.06488": "Theoretical m/z 133.064798, Mass diff 0 (0.62 ppm), SMILES *C1=CC(=CC=C1O)C(*)(C)C, Annotation [C9H12O-3H]+, Rule of HR True", "180.08072": "Theoretical m/z 180.08078, Mass diff 0 (-0.33 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "224.08188": "Theoretical m/z 224.082387, Mass diff 0 (0 ppm), Formula C13H10N3O", "252.11322": "Theoretical m/z 252.113132, Mass diff 0 (0.35 ppm), SMILES *C(C1=CC=C(O)C(=C1)N2N=C3C=CC=CC3=N2)(C)C, Annotation [C15H15N3O-H]+, Rule of HR True", "323.19928": "Theoretical m/z 323.199219, Mass diff 0 (0.19 ppm), SMILES OC1=CC=C(C=C1N2N=C3C=CC=CC3=N2)C(C)(C)CC(C)(C)C, Annotation [C20H25N3O]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Octrizole", "retention_time": null, "retention_index": 2571.9, "precursor_mz": 323.19928, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03863, 18782.0], [78.04645, 13174.0], [79.05428, 27769.0], [91.05432, 29870.0], [103.05431, 19258.0], [105.06998, 75131.0], [120.05559, 15106.0], [133.06488, 100462.0], [167.05553, 15075.0], [180.08072, 11571.0], [224.08188, 61851.0], [251.10548, 17409.0], [252.11322, 1118239.0], [253.11659, 186776.0], [254.11986, 13450.0], [323.19928, 15937.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl4O", "inchikey": "PDMFRPIFZAKMLH-UHFFFAOYSA-N", "smiles": "ClC1=CC2=C(C3=C(O2)C=CC(Cl)=C3Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"85.0072": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.0151": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "96.98404": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "109.00731": "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H", "111.02292": "Theoretical m/z 111.023475, Mass diff 0 (0 ppm), Formula C9H3", "120.98405": "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl", "135.02278": "Theoretical m/z 135.023475, Mass diff 0 (0 ppm), Formula C11H3", "168.98372": "Theoretical m/z 168.984503, Mass diff 0 (0 ppm), Formula C11H2Cl", "170.99954": "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl", "204.96072": "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2", "240.93722": "Theoretical m/z 240.937858, Mass diff 0 (0 ppm), Formula C11H4Cl3", "244.93149": "Theoretical m/z 244.932773, Mass diff 0.001 (0 ppm), Formula C10H4Cl3O", "303.90103": "Theoretical m/z 303.901093, Mass diff 0 (0.21 ppm), SMILES ClC=1C=C(Cl)C2=C(OC3=CC=C(Cl)C(Cl)=C32)C1, Annotation [C12H4Cl4O]+, Rule of HR False"}, "num_peaks": "51", "compound_name": "1,2,7,9-Tetrachlorodibenzofuran", "retention_time": null, "retention_index": 2336.9, "precursor_mz": 303.90103, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[71.98778, 6354.0], [73.04684, 6567.0], [85.0072, 3732.0], [85.06484, 4142.0], [86.0151, 8197.0], [94.04139, 4548.0], [96.98404, 3548.0], [98.01514, 5514.0], [109.00731, 5181.0], [110.01517, 10468.0], [111.02292, 4622.0], [120.46843, 15384.0], [120.98405, 7733.0], [121.46689, 14033.0], [122.46525, 3680.0], [134.01515, 8360.0], [135.02278, 9110.0], [136.03082, 3552.0], [149.04483, 4254.0], [151.02409, 4221.0], [151.9502, 9670.0], [152.94872, 11888.0], [153.06978, 4280.0], [153.94743, 6322.0], [168.98372, 5545.0], [170.99954, 66643.0], [172.00293, 7376.0], [172.9966, 21538.0], [204.96072, 15944.0], [205.96837, 22104.0], [206.95769, 12364.0], [207.96562, 14000.0], [225.04291, 4937.0], [229.00153, 5594.0], [233.96333, 7487.0], [240.93722, 99399.0], [241.94058, 9630.0], [242.93437, 94620.0], [243.93771, 11897.0], [244.93149, 28975.0], [268.97846, 5468.0], [269.94031, 6425.0], [270.92926, 4632.0], [271.93719, 6699.0], [303.90103, 260618.0], [304.90427, 34421.0], [305.8981, 334570.0], [306.90143, 42077.0], [307.89508, 156830.0], [308.89838, 20926.0], [309.89236, 33012.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H3Cl7", "inchikey": "PYZHTHZEHQHHEN-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00726": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "109.00734": "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H", "121.00729": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "132.98401": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "142.94492": "Theoretical m/z 142.944986, Mass diff 0 (0.46 ppm), SMILES *C=1C=C(*)C(Cl)=CC1Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True", "180.98383": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "204.96042": "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2", "216.96072": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "286.8985": "Theoretical m/z 286.898886, Mass diff 0 (0 ppm), Formula C12H3Cl4", "356.83582": "Theoretical m/z 356.836048, Mass diff 0 (0.64 ppm), SMILES *C1=CC(=C(Cl)C=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True", "391.80484": "Theoretical m/z 391.804902, Mass diff 0 (0.16 ppm), SMILES ClC1=CC(Cl)=C(C=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H3Cl7]+, Rule of HR False"}, "num_peaks": "111", "compound_name": "2,2',3,4,5,5',6-Heptachlorobiphenyl", "retention_time": null, "retention_index": 2425.2, "precursor_mz": 391.80484, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.0468, 20803.0], [74.01508, 8349.0], [75.0261, 6456.0], [77.03856, 6348.0], [78.9178, 8668.0], [79.05423, 6471.0], [80.91576, 7084.0], [83.08552, 6651.0], [85.00726, 13657.0], [89.98778, 8828.0], [90.49174, 8445.0], [91.05425, 5979.0], [98.01511, 16245.0], [107.97599, 18060.0], [108.48001, 22263.0], [108.97455, 8441.0], [109.00734, 24394.0], [109.47858, 6054.0], [109.97312, 10266.0], [117.93704, 8905.0], [119.93414, 8180.0], [119.97614, 9775.0], [121.00729, 8239.0], [122.01498, 19565.0], [125.46046, 6226.0], [125.96446, 65419.0], [126.96298, 69545.0], [127.4647, 12707.0], [127.96149, 20839.0], [131.97606, 12389.0], [132.98401, 14981.0], [133.97318, 9984.0], [141.9371, 13479.0], [142.94492, 23957.0], [143.94344, 51923.0], [143.97601, 17709.0], [144.94188, 18971.0], [146.01502, 43687.0], [147.06561, 18438.0], [149.0448, 9154.0], [160.93324, 77641.0], [161.93175, 136228.0], [162.43349, 19574.0], [162.93025, 70496.0], [163.92877, 28645.0], [165.9371, 9878.0], [167.97618, 6187.0], [178.41757, 9843.0], [178.91219, 16019.0], [179.41629, 13981.0], [179.91077, 10258.0], [179.9761, 17189.0], [180.41475, 7403.0], [180.98383, 8678.0], [181.99159, 47999.0], [182.99489, 12459.0], [183.98874, 20397.0], [195.90208, 11277.0], [196.90062, 26997.0], [197.89903, 26065.0], [198.89761, 15484.0], [204.96042, 6498.0], [209.01154, 10182.0], [215.95276, 26088.0], [216.96072, 27709.0], [217.94971, 25120.0], [218.95767, 19208.0], [225.91385, 6540.0], [227.02205, 8703.0], [227.91083, 12860.0], [234.97096, 12098.0], [251.92938, 204565.0], [252.93257, 7752.0], [253.92644, 231729.0], [254.92966, 24022.0], [255.92352, 75780.0], [256.92679, 5940.0], [257.92053, 7713.0], [281.05112, 6353.0], [285.8905, 22202.0], [286.8985, 44814.0], [287.88754, 7511.0], [288.89548, 53191.0], [289.90372, 24319.0], [290.89264, 32911.0], [299.06155, 6560.0], [321.86697, 285142.0], [322.86963, 16682.0], [323.86395, 579819.0], [324.8671, 53344.0], [325.86102, 360307.0], [326.86414, 19326.0], [327.85797, 112298.0], [329.85501, 12438.0], [356.83582, 130115.0], [358.83295, 275554.0], [359.83771, 21116.0], [360.82993, 219693.0], [361.83466, 25148.0], [362.827, 59229.0], [363.83261, 11157.0], [364.8241, 21953.0], [391.80484, 177578.0], [393.80176, 427647.0], [395.7988, 442617.0], [396.80209, 29585.0], [397.79581, 231105.0], [398.79929, 11337.0], [399.79297, 69810.0], [400.79651, 9674.0], [401.78986, 12786.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H7Cl3", "inchikey": "IHIDFKLAWYPTKB-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C(=C1)Cl)C2=CC=C(C=C2)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01512": "Theoretical m/z 74.015103, Mass diff 0 (0.24 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02299": "Theoretical m/z 75.022928, Mass diff 0 (0.83 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "85.00729": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.0151": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.02296": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "96.98406": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02296": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98406": "Theoretical m/z 108.983957, Mass diff 0 (0.95 ppm), SMILES *C1=CC=CC(Cl)=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True", "123.02292": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "125.03861": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "146.9996": "Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl", "149.03857": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "151.05412": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "185.01515": "Theoretical m/z 185.015252, Mass diff 0 (0.55 ppm), SMILES *C=1C=CC(=CC1)C=2C(*)=CC=CC2Cl, Annotation [C12H9Cl-3H]+, Rule of HR True", "220.99202": "Theoretical m/z 220.991932, Mass diff 0 (0.4 ppm), SMILES *C1=CC=CC(Cl)=C1C=2C=CC(Cl)=CC2, Annotation [C12H8Cl2-H]+, Rule of HR True", "255.96082": "Theoretical m/z 255.960786, Mass diff 0 (0.13 ppm), SMILES ClC=1C=CC(=CC1)C=2C(Cl)=CC=CC2Cl, Annotation [C12H7Cl3]+, Rule of HR False"}, "num_peaks": "54", "compound_name": "2,4,6-Trichlorobiphenyl", "retention_time": null, "retention_index": 1796.7, "precursor_mz": 255.96082, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01512, 240983.0], [75.02299, 532192.0], [85.00729, 105208.0], [86.0151, 142091.0], [87.02296, 83191.0], [92.00349, 158171.0], [93.01135, 379941.0], [93.06997, 180309.0], [94.0414, 118311.0], [94.07775, 93957.0], [95.08559, 93738.0], [96.98406, 104630.0], [98.01518, 342912.0], [99.02296, 214294.0], [106.51048, 93264.0], [108.98406, 102754.0], [109.99184, 497696.0], [110.99033, 374867.0], [122.01512, 175750.0], [123.02292, 213084.0], [124.03085, 89742.0], [125.03861, 90553.0], [146.9996, 103798.0], [147.06561, 109760.0], [149.03857, 291605.0], [150.04637, 1766477.0], [151.05412, 864407.0], [152.05749, 89527.0], [160.00737, 118048.0], [169.06474, 263277.0], [178.96474, 89327.0], [179.06033, 177086.0], [184.00746, 145972.0], [185.01515, 158052.0], [186.02303, 6019998.0], [187.02635, 805398.0], [188.02004, 1977181.0], [189.02336, 254876.0], [203.02576, 83349.0], [213.0213, 120860.0], [219.98413, 495442.0], [220.99202, 785101.0], [221.98114, 413820.0], [222.98906, 521690.0], [223.99228, 107598.0], [224.98604, 88073.0], [239.00105, 101582.0], [255.96082, 7689247.0], [256.9642, 1088212.0], [257.95782, 7290703.0], [258.96121, 963191.0], [259.9549, 2322418.0], [260.95825, 291612.0], [261.95203, 252452.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H2Cl8", "inchikey": "HHXNVASVVVNNDG-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C(=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"85.00732": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "94.96837": "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl", "109.00726": "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H", "119.9994": "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10", "133.00742": "Theoretical m/z 133.007825, Mass diff 0 (0 ppm), Formula C11H", "142.94501": "Theoretical m/z 142.944986, Mass diff 0 (0.17 ppm), SMILES *C1=C(*)C(Cl)=CC=C1Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True", "145.00723": "Theoretical m/z 145.007825, Mass diff 0 (0 ppm), Formula C12H", "180.98384": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "212.88263": "Theoretical m/z 212.882694, Mass diff 0 (0.3 ppm), SMILES *C=1C(*)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6H2Cl4-H]+, Rule of HR True", "214.94499": "Theoretical m/z 214.94553, Mass diff 0 (0 ppm), Formula C12HCl2", "250.92181": "Theoretical m/z 250.922208, Mass diff 0 (0 ppm), Formula C12H2Cl3", "320.8591": "Theoretical m/z 320.859913, Mass diff 0 (0 ppm), Formula C12H2Cl5", "390.79776": "Theoretical m/z 390.797077, Mass diff 0.001 (1.75 ppm), SMILES *C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1C=2C(Cl)=CC=C(Cl)C2Cl, Annotation [C12H3Cl7-H]+, Rule of HR True", "425.76611": "Theoretical m/z 425.765931, Mass diff 0 (0.42 ppm), SMILES ClC1=CC=C(Cl)C(=C1Cl)C=2C(Cl)=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H2Cl8]+, Rule of HR False"}, "num_peaks": "189", "compound_name": "2,2',3,3',4,5',6,6'-Octachlorobiphenyl", "retention_time": null, "retention_index": 2473.0, "precursor_mz": 425.76611, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[79.05426, 27586.0], [80.06208, 19331.0], [83.08553, 27022.0], [83.97617, 29864.0], [85.00732, 30225.0], [85.10123, 18890.0], [89.98786, 69114.0], [90.49177, 28120.0], [94.96837, 19182.0], [103.05421, 22009.0], [107.47224, 64716.0], [107.97614, 107505.0], [108.47074, 40743.0], [109.00726, 70894.0], [109.10123, 68684.0], [109.97316, 30321.0], [110.10456, 21068.0], [119.9994, 50497.0], [122.01518, 26284.0], [124.95669, 18175.0], [126.45906, 53027.0], [131.97617, 46700.0], [133.00742, 21176.0], [133.97333, 22666.0], [139.14807, 18794.0], [141.06984, 81948.0], [142.0777, 76202.0], [142.44109, 34112.0], [142.94501, 163849.0], [143.08551, 38967.0], [143.43953, 51866.0], [143.94353, 340929.0], [143.97614, 72716.0], [144.44514, 46383.0], [144.94211, 144260.0], [145.00723, 23088.0], [145.9406, 28796.0], [146.015, 76949.0], [152.06201, 48449.0], [153.06979, 136820.0], [154.07768, 69625.0], [155.08545, 297950.0], [155.97609, 71136.0], [156.09331, 114348.0], [157.97299, 19890.0], [159.92555, 45353.0], [160.92375, 75938.0], [161.13242, 69707.0], [161.92256, 41453.0], [163.14806, 73260.0], [165.06982, 202704.0], [166.07768, 42634.0], [167.08545, 180807.0], [168.09332, 101610.0], [169.10109, 694668.0], [170.10445, 142134.0], [171.11673, 137438.0], [172.12012, 37279.0], [175.14801, 19825.0], [176.1559, 41599.0], [177.16371, 40634.0], [177.91374, 268655.0], [178.4154, 33808.0], [178.91226, 133436.0], [179.08537, 136058.0], [179.41383, 55105.0], [179.9108, 389281.0], [179.97592, 55102.0], [180.09329, 54353.0], [180.41243, 54955.0], [180.9093, 118996.0], [180.98384, 56713.0], [181.10103, 173318.0], [181.90784, 46311.0], [181.97322, 32086.0], [182.10889, 26317.0], [183.11674, 509802.0], [184.12009, 112250.0], [185.13236, 114292.0], [186.13968, 44449.0], [190.07767, 38556.0], [190.1676, 838155.0], [191.08545, 36612.0], [191.93405, 26531.0], [192.09316, 50704.0], [193.10114, 94748.0], [194.10898, 45548.0], [195.11673, 140457.0], [196.12471, 36203.0], [197.13242, 189802.0], [198.14021, 94421.0], [199.14803, 309461.0], [200.15596, 67829.0], [201.9135, 18047.0], [202.07768, 40823.0], [204.0936, 23267.0], [204.18263, 31164.0], [205.10114, 38498.0], [206.10875, 19955.0], [207.03236, 17913.0], [207.11673, 43039.0], [208.12474, 18393.0], [209.13246, 129910.0], [210.14047, 54762.0], [211.14809, 58460.0], [212.15631, 77031.0], [212.88263, 59616.0], [213.16371, 56287.0], [213.88113, 124056.0], [214.87974, 172048.0], [214.94499, 34308.0], [215.87808, 71574.0], [215.9529, 59279.0], [216.87677, 68912.0], [216.9563, 36497.0], [217.94988, 58482.0], [219.11687, 23550.0], [223.14807, 57316.0], [225.16374, 380851.0], [225.91385, 40933.0], [226.16644, 257027.0], [227.91077, 28757.0], [237.16376, 64700.0], [238.87959, 33329.0], [239.17947, 65950.0], [242.19777, 29644.0], [246.23451, 71985.0], [247.23737, 18423.0], [249.91377, 86295.0], [250.92181, 121754.0], [251.91103, 49901.0], [253.19513, 55496.0], [254.19795, 42747.0], [254.91574, 34386.0], [268.93234, 20059.0], [269.22073, 162034.0], [273.84891, 33886.0], [279.21063, 17843.0], [281.22656, 199358.0], [285.89044, 327277.0], [286.89383, 91979.0], [287.88751, 446306.0], [288.89069, 98325.0], [289.88458, 218972.0], [290.88803, 46692.0], [291.88196, 88833.0], [297.84799, 24849.0], [307.24197, 18507.0], [309.2576, 426501.0], [310.26044, 145286.0], [319.85141, 36596.0], [320.8591, 114896.0], [321.8486, 71800.0], [322.85638, 22803.0], [323.86307, 65387.0], [324.85339, 105331.0], [326.85062, 40742.0], [335.27301, 18607.0], [337.289, 201784.0], [349.28839, 22541.0], [355.82809, 488848.0], [356.83151, 100301.0], [357.82507, 883249.0], [358.8284, 162227.0], [359.82217, 650631.0], [360.82538, 156822.0], [361.81924, 183510.0], [362.82257, 55454.0], [363.81616, 99003.0], [365.3201, 290424.0], [390.79776, 88649.0], [392.79419, 133375.0], [393.80002, 18889.0], [394.79114, 104713.0], [395.79706, 44485.0], [396.7883, 92216.0], [398.78491, 32389.0], [410.39124, 19141.0], [425.76611, 184224.0], [426.76935, 75381.0], [427.76276, 1402259.0], [428.76608, 195587.0], [429.75974, 1711690.0], [430.763, 57542.0], [431.75684, 1092960.0], [432.76032, 145693.0], [433.7536, 243125.0], [434.75699, 52471.0], [435.75064, 35264.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10Cl12", "inchikey": "GVYLCNUFSHDAAW-UHFFFAOYSA-N", "smiles": "C12(C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "num_peaks": "86", "compound_name": "Mirex", "retention_time": null, "retention_index": 2586.7, "precursor_mz": 512.64551, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[94.96834, 231901.0], [95.96679, 126761.0], [105.93711, 88933.0], [112.45268, 97699.0], [113.45122, 98670.0], [116.90597, 399267.0], [117.93709, 138020.0], [118.90304, 580398.0], [118.9683, 136787.0], [119.93417, 90483.0], [119.99946, 233471.0], [120.90007, 142332.0], [129.93716, 356842.0], [130.93568, 199256.0], [131.93417, 280617.0], [140.90594, 594941.0], [141.93713, 197128.0], [142.903, 667466.0], [143.93416, 130109.0], [144.90006, 189489.0], [148.42004, 95552.0], [153.93707, 143383.0], [154.90294, 69390.0], [155.93411, 101282.0], [164.90588, 445254.0], [165.90451, 473129.0], [166.90294, 536820.0], [167.93407, 228847.0], [168.89995, 111627.0], [189.937, 273924.0], [190.90289, 100238.0], [191.93407, 207119.0], [200.88251, 362528.0], [201.87181, 178565.0], [202.87959, 338494.0], [204.87663, 103317.0], [224.90591, 108962.0], [226.90298, 92047.0], [234.84367, 2962400.0], [235.84578, 277015.0], [236.84068, 4542710.0], [237.84392, 421664.0], [238.83771, 3008444.0], [239.83984, 258351.0], [240.83473, 892376.0], [241.83685, 72354.0], [242.8318, 147848.0], [259.87488, 300924.0], [260.84091, 91831.0], [261.87189, 402656.0], [262.83816, 73682.0], [263.86905, 199623.0], [269.81265, 3570182.0], [270.81592, 217905.0], [271.80963, 6830630.0], [272.81296, 429664.0], [273.80661, 5130262.0], [274.80994, 336036.0], [275.80356, 2275102.0], [276.80682, 131951.0], [277.80063, 467431.0], [282.8436, 93393.0], [284.84073, 154617.0], [286.83789, 109277.0], [297.8486, 86899.0], [305.81241, 95847.0], [307.80951, 189381.0], [309.80652, 126769.0], [329.81238, 420944.0], [331.80939, 882280.0], [332.81229, 84265.0], [333.80643, 707434.0], [335.8035, 295819.0], [337.80054, 70572.0], [352.78116, 122592.0], [354.77832, 285214.0], [356.77527, 218370.0], [358.77249, 131841.0], [366.77832, 115510.0], [367.78613, 103137.0], [368.77554, 118290.0], [369.78293, 97713.0], [399.75009, 121119.0], [401.74728, 326085.0], [403.74429, 358929.0], [405.7413, 227519.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-CDRYSYESSA-N", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"72.98396": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01509": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02296": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03858": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04642": "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6", "82.94498": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98396": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.99962": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "98.9996": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "108.96066": "Theoretical m/z 108.960634, Mass diff 0 (0.24 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "110.99955": "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl", "120.96062": "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2", "132.96062": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.92163": "Theoretical m/z 142.921655, Mass diff 0 (0.18 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True", "146.9762": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "156.93721": "Theoretical m/z 156.937311, Mass diff 0 (0.64 ppm), SMILES *C(*)C(Cl)C(Cl)C(*)Cl, Annotation [C4H7Cl3-3H]+, Rule of HR True", "168.93727": "Theoretical m/z 168.937858, Mass diff 0 (0 ppm), Formula C5H4Cl3", "180.93718": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91392": "Theoretical m/z 216.913995, Mass diff 0 (0.35 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "69", "compound_name": "beta-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1775.6, "precursor_mz": 271.0274, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[72.98396, 384169.0], [74.01509, 267435.0], [75.02296, 588821.0], [77.03858, 395642.0], [78.04642, 95462.0], [82.94498, 989318.0], [83.9761, 96051.0], [84.98396, 1295101.0], [85.97314, 88069.0], [86.98103, 359906.0], [86.99962, 832796.0], [88.99665, 169236.0], [95.9528, 306359.0], [97.94987, 198817.0], [98.9996, 303620.0], [100.99669, 93585.0], [108.96066, 2580232.0], [109.96398, 100678.0], [110.95768, 2025179.0], [110.99955, 261929.0], [112.00742, 248136.0], [112.9547, 428432.0], [112.99661, 137486.0], [120.96062, 684336.0], [121.96844, 259760.0], [122.95764, 421029.0], [123.96552, 163100.0], [126.99449, 126847.0], [128.00233, 110454.0], [129.0101, 226107.0], [132.96062, 381347.0], [133.96843, 107178.0], [134.95766, 307984.0], [136.97328, 85105.0], [139.00572, 349256.0], [141.00276, 117920.0], [142.92163, 294579.0], [144.91866, 404889.0], [145.96838, 1290939.0], [146.9157, 151827.0], [146.9762, 855403.0], [147.96541, 823903.0], [148.97325, 489367.0], [149.96242, 142266.0], [155.92937, 224069.0], [156.93721, 137466.0], [157.92648, 228874.0], [158.9343, 82047.0], [162.97112, 98488.0], [168.93727, 125504.0], [170.93431, 86533.0], [172.96669, 930803.0], [174.96376, 551988.0], [176.96089, 93954.0], [179.92955, 86736.0], [180.93718, 8005130.0], [181.94054, 631383.0], [182.93419, 7765628.0], [183.93758, 506364.0], [184.93121, 2517101.0], [185.93463, 164683.0], [186.92825, 261587.0], [216.91392, 3001600.0], [217.91725, 269600.0], [218.91092, 3878263.0], [219.91429, 286021.0], [220.90796, 1933846.0], [221.91126, 132336.0], [222.90498, 416786.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-SHFUYGGZSA-N", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"72.98394": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03855": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.0464": "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6", "82.94496": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98394": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.9996": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "98.99959": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "108.96063": "Theoretical m/z 108.960634, Mass diff 0 (0.03 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "110.99952": "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl", "120.96058": "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2", "132.96059": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.9216": "Theoretical m/z 142.921655, Mass diff 0 (0.38 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True", "146.97614": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "180.93713": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91385": "Theoretical m/z 216.913995, Mass diff 0 (0.67 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "62", "compound_name": "alpha-1,2,3,4,5,6-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1732.4, "precursor_mz": 281.05096, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[72.98394, 420973.0], [74.01508, 344355.0], [75.02293, 843391.0], [77.03855, 535540.0], [78.0464, 134448.0], [82.94496, 1033768.0], [84.98394, 1498352.0], [86.981, 417274.0], [86.9996, 897496.0], [88.99664, 136765.0], [91.05422, 141238.0], [93.0335, 138418.0], [95.95278, 331149.0], [97.94984, 194848.0], [98.99959, 284293.0], [108.96063, 2122936.0], [110.95766, 1887936.0], [110.99952, 418339.0], [112.0074, 320416.0], [112.95468, 384484.0], [120.96058, 866780.0], [121.96836, 235192.0], [122.95761, 529711.0], [126.99446, 199962.0], [128.00227, 215272.0], [129.0101, 309819.0], [132.96059, 347078.0], [133.96838, 129866.0], [134.95761, 296741.0], [139.00569, 506250.0], [141.00273, 159056.0], [142.9216, 246338.0], [144.91866, 470445.0], [145.96834, 1843600.0], [146.95738, 229861.0], [146.97614, 965175.0], [147.96538, 1286384.0], [148.97322, 400014.0], [149.96245, 225706.0], [155.92934, 537858.0], [157.92641, 531812.0], [159.92339, 157520.0], [162.97104, 179670.0], [172.96664, 1385287.0], [174.9637, 858189.0], [176.96086, 131355.0], [179.92934, 137941.0], [180.93713, 12834147.0], [181.94046, 970679.0], [182.93413, 12281422.0], [183.93747, 776387.0], [184.93117, 3885810.0], [185.93452, 272499.0], [186.92819, 359296.0], [215.90608, 134866.0], [216.91385, 3267066.0], [217.90314, 424734.0], [218.91086, 4126228.0], [219.91422, 304314.0], [220.9079, 2064129.0], [221.91126, 140613.0], [222.90491, 459059.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-GNIYUCBRSA-N", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"72.98392": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01507": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02291": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03854": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04638": "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6", "82.94495": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98393": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.9996": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "98.99956": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "108.96062": "Theoretical m/z 108.960634, Mass diff 0 (0.12 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "108.98389": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "110.99954": "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl", "120.96057": "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2", "132.96057": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.92157": "Theoretical m/z 142.921655, Mass diff 0 (0.59 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True", "144.96039": "Theoretical m/z 144.96118, Mass diff 0 (0 ppm), Formula C6H3Cl2", "146.97615": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "156.93715": "Theoretical m/z 156.937311, Mass diff 0 (1.02 ppm), SMILES *C(*)C(Cl)C(Cl)C(*)Cl, Annotation [C4H7Cl3-3H]+, Rule of HR True", "180.93712": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91383": "Theoretical m/z 216.913995, Mass diff 0 (0.76 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "67", "compound_name": "Lindane", "retention_time": null, "retention_index": 1798.0, "precursor_mz": 281.05078, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[72.98392, 346306.0], [74.01507, 283863.0], [75.02291, 827252.0], [77.03854, 521830.0], [78.04638, 120533.0], [82.94495, 880903.0], [84.98393, 1283124.0], [86.981, 343059.0], [86.9996, 769428.0], [88.99662, 143638.0], [93.03351, 162118.0], [95.04912, 101671.0], [95.95278, 318129.0], [97.94984, 188959.0], [98.99956, 272628.0], [108.96062, 2063400.0], [108.98389, 202040.0], [110.95764, 1817828.0], [110.99954, 428181.0], [112.00736, 345511.0], [112.95464, 433826.0], [112.99654, 200756.0], [120.96057, 767340.0], [121.96833, 230116.0], [122.9576, 476719.0], [123.96544, 138736.0], [126.99448, 167405.0], [128.00226, 153590.0], [129.01007, 358017.0], [132.96057, 325862.0], [133.96841, 103966.0], [134.95764, 253360.0], [139.00568, 578669.0], [141.0027, 190310.0], [142.92157, 253005.0], [144.91862, 383260.0], [144.96039, 150685.0], [145.96832, 1566089.0], [146.95738, 176457.0], [146.97615, 1077879.0], [147.96536, 1044378.0], [148.97318, 611728.0], [149.96242, 189060.0], [155.92929, 436670.0], [156.93715, 136258.0], [157.92636, 445280.0], [158.9342, 106663.0], [159.9234, 123390.0], [162.97105, 132617.0], [172.96664, 1083530.0], [174.9637, 670213.0], [179.92938, 105015.0], [180.93712, 10068607.0], [181.94046, 798400.0], [182.93411, 9692896.0], [183.93745, 680038.0], [184.93114, 3163616.0], [185.93451, 205882.0], [186.92819, 316104.0], [215.90605, 329321.0], [216.91383, 2616866.0], [217.90306, 588985.0], [218.91086, 3429776.0], [219.91414, 418581.0], [220.9079, 1628241.0], [221.91106, 141636.0], [222.90492, 363600.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-GPIVLXJGSA-N", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"72.98393": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01506": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03854": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "82.94495": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98393": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.9996": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "98.99955": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "108.96062": "Theoretical m/z 108.960634, Mass diff 0 (0.12 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "110.99952": "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl", "120.96056": "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2", "132.96057": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.92157": "Theoretical m/z 142.921655, Mass diff 0 (0.59 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True", "146.9761": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "156.93709": "Theoretical m/z 156.937311, Mass diff 0 (1.41 ppm), SMILES *C(*)C(Cl)C(Cl)C(*)Cl, Annotation [C4H7Cl3-3H]+, Rule of HR True", "180.93712": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91385": "Theoretical m/z 216.913995, Mass diff 0 (0.67 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "64", "compound_name": "delta-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1842.6, "precursor_mz": 281.05093, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[72.98393, 278143.0], [74.01506, 214194.0], [75.02293, 518013.0], [77.03854, 288799.0], [82.94495, 712050.0], [83.9761, 81808.0], [84.98393, 1053785.0], [86.98099, 275758.0], [86.9996, 633753.0], [88.9966, 125559.0], [95.95277, 237072.0], [97.94983, 124336.0], [98.99955, 187424.0], [108.96062, 1616225.0], [110.95763, 1228166.0], [110.99952, 191925.0], [112.00737, 242137.0], [112.95466, 285821.0], [112.99653, 120468.0], [120.96056, 649714.0], [121.96838, 177990.0], [122.95759, 395447.0], [123.96545, 109075.0], [126.9945, 130020.0], [128.00226, 120090.0], [129.01009, 229560.0], [131.08551, 86136.0], [132.09331, 286660.0], [132.96057, 241360.0], [134.9576, 175381.0], [139.00566, 284244.0], [141.0027, 97317.0], [142.92157, 225892.0], [144.91859, 316056.0], [145.96832, 1107286.0], [146.95737, 134826.0], [146.9761, 690179.0], [147.96533, 788565.0], [148.97316, 351841.0], [149.04472, 106503.0], [149.96242, 145401.0], [155.92929, 310095.0], [156.93709, 89162.0], [157.92638, 310487.0], [159.92337, 99730.0], [162.97104, 103588.0], [172.96663, 731409.0], [174.96368, 513795.0], [179.92935, 90047.0], [180.93712, 7675515.0], [181.94044, 604221.0], [182.93413, 7615834.0], [183.93747, 530051.0], [184.93115, 2379905.0], [185.93456, 150188.0], [186.92816, 261535.0], [215.90605, 242267.0], [216.91385, 2368914.0], [217.90308, 446416.0], [218.91084, 2981816.0], [219.91418, 321257.0], [220.9079, 1422470.0], [221.91119, 116297.0], [222.90492, 315058.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-DCLYFUHFSA-N", "smiles": "Cl[C@H]1[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"72.98395": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03857": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "82.94497": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98395": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.99962": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "98.99961": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "108.96065": "Theoretical m/z 108.960634, Mass diff 0 (0.15 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "110.99956": "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl", "120.96059": "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2", "132.9606": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.92163": "Theoretical m/z 142.921655, Mass diff 0 (0.18 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True", "144.96043": "Theoretical m/z 144.96118, Mass diff 0 (0 ppm), Formula C6H3Cl2", "146.97615": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "180.93716": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.9139": "Theoretical m/z 216.913995, Mass diff 0 (0.44 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "66", "compound_name": "epsilon-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1865.9, "precursor_mz": 281.05087, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[72.98395, 291741.0], [74.01508, 267745.0], [75.02293, 645762.0], [77.03857, 407601.0], [81.06989, 152702.0], [82.94497, 673940.0], [84.98395, 1035156.0], [86.98101, 283576.0], [86.99962, 618649.0], [88.99663, 125194.0], [91.05424, 106450.0], [93.06989, 158446.0], [95.08552, 100721.0], [95.9528, 233464.0], [97.94984, 143632.0], [98.99961, 194295.0], [105.06988, 296837.0], [108.96065, 1429628.0], [110.95767, 1247905.0], [110.99956, 295071.0], [112.00739, 221602.0], [112.95469, 275146.0], [112.99657, 128338.0], [120.96059, 716472.0], [121.96841, 174392.0], [122.95764, 459008.0], [123.96548, 95208.0], [126.99451, 163314.0], [128.00226, 160616.0], [129.0101, 267281.0], [132.9606, 235371.0], [134.95764, 169142.0], [139.00571, 368698.0], [141.00276, 121188.0], [142.92163, 271205.0], [144.91867, 401776.0], [144.96043, 140369.0], [145.96837, 1567280.0], [146.95738, 171615.0], [146.97615, 700540.0], [147.96539, 1041368.0], [148.97316, 376093.0], [149.96248, 177884.0], [155.92934, 407584.0], [157.92642, 407006.0], [159.92348, 130633.0], [162.97107, 132921.0], [172.96669, 1120919.0], [174.96374, 678249.0], [176.96088, 94831.0], [179.92947, 145486.0], [180.93716, 8989883.0], [181.94051, 719388.0], [182.93417, 8633910.0], [183.9375, 609149.0], [184.9312, 2783688.0], [185.93459, 191050.0], [186.92824, 299606.0], [215.9061, 371951.0], [216.9139, 1742588.0], [217.90309, 565640.0], [218.91093, 2216978.0], [219.90021, 362516.0], [220.90796, 1072220.0], [221.91115, 116501.0], [222.90498, 216193.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6HCl5", "inchikey": "CEOCDNVZRAIOQZ-UHFFFAOYSA-N", "smiles": "ClC1=CC(Cl)=C(Cl)C(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.00726": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "94.96823": "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl", "130.94487": "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2", "142.94487": "Theoretical m/z 142.94553, Mass diff 0 (0 ppm), Formula C6HCl2", "166.92145": "Theoretical m/z 166.922208, Mass diff 0 (0 ppm), Formula C5H2Cl3", "176.90579": "Theoretical m/z 176.906015, Mass diff 0 (1.27 ppm), SMILES *C=1C=C(*)C(Cl)=C(Cl)C1Cl, Annotation [C6H3Cl3-3H]+, Rule of HR True", "212.88248": "Theoretical m/z 212.882694, Mass diff 0 (1 ppm), SMILES *C=1C=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6H2Cl4-H]+, Rule of HR True", "247.85138": "Theoretical m/z 247.851548, Mass diff 0 (0.68 ppm), SMILES ClC=1C=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6HCl5]+, Rule of HR False"}, "num_peaks": "52", "compound_name": "Pentachlorobenzene", "retention_time": null, "retention_index": 1554.6, "precursor_mz": 247.85138, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.00726, 304979.0], [73.04676, 364776.0], [83.9761, 512048.0], [88.9566, 338761.0], [89.95515, 291683.0], [94.96823, 264956.0], [95.97608, 393485.0], [105.9371, 341048.0], [106.93564, 482397.0], [107.97605, 3027434.0], [108.97946, 331676.0], [109.97312, 1002613.0], [117.93704, 980587.0], [119.9341, 638600.0], [123.92545, 374543.0], [124.92394, 502738.0], [125.92247, 345898.0], [130.94487, 272813.0], [141.93704, 1531404.0], [142.94487, 2193958.0], [143.93408, 1129393.0], [144.94188, 1369258.0], [158.93973, 314515.0], [166.92145, 483781.0], [168.91855, 400213.0], [176.90579, 1314124.0], [177.91357, 1846280.0], [178.9028, 1333999.0], [179.9106, 1770860.0], [180.89984, 516547.0], [181.90764, 582234.0], [195.92409, 324503.0], [197.92116, 242608.0], [212.88248, 2178814.0], [213.87181, 480949.0], [214.87953, 2892730.0], [215.88255, 382112.0], [216.87657, 1383853.0], [218.87372, 314371.0], [240.88866, 2019893.0], [242.88576, 2530689.0], [244.88281, 1256784.0], [246.8799, 262926.0], [247.85138, 14920448.0], [248.85472, 985790.0], [249.84834, 23894644.0], [250.8517, 1550090.0], [251.84531, 15203124.0], [252.84865, 896086.0], [253.84238, 4936534.0], [254.84575, 305542.0], [255.83942, 769271.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6Cl6", "inchikey": "CKAPSXZOOQJIBF-UHFFFAOYSA-N", "smiles": "ClC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"70.96829": "Theoretical m/z 70.968853, Mass diff 0 (0 ppm), Formula C3Cl", "94.96831": "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl", "140.90594": "Theoretical m/z 140.906558, Mass diff 0 (0 ppm), Formula C3Cl3", "164.90585": "Theoretical m/z 164.906558, Mass diff 0 (0 ppm), Formula C5Cl3", "176.90585": "Theoretical m/z 176.906558, Mass diff 0 (0 ppm), Formula C6Cl3", "246.84361": "Theoretical m/z 246.843723, Mass diff 0 (0.46 ppm), SMILES *C=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6HCl5-H]+, Rule of HR True", "281.81253": "Theoretical m/z 281.812562, Mass diff 0 (0.11 ppm), SMILES ClC=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6Cl6]+, Rule of HR False"}, "num_peaks": "50", "compound_name": "Hexachlorobenzene", "retention_time": null, "retention_index": 1744.5, "precursor_mz": 281.81253, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[70.96829, 270855.0], [71.08552, 382184.0], [75.02605, 1021127.0], [87.04404, 610367.0], [88.45273, 156594.0], [89.03851, 155843.0], [94.96831, 460754.0], [96.98398, 331128.0], [105.93717, 655143.0], [106.93568, 804273.0], [107.93418, 431393.0], [117.9371, 752050.0], [119.93417, 461349.0], [129.9371, 239527.0], [131.93419, 184843.0], [140.90594, 464817.0], [141.9371, 3602775.0], [142.90298, 778037.0], [143.93411, 2203985.0], [144.93742, 252052.0], [145.93115, 332172.0], [164.90585, 200069.0], [166.90286, 191535.0], [176.90585, 1560908.0], [178.90289, 1562723.0], [180.89992, 497093.0], [197.13231, 210614.0], [211.87474, 2434128.0], [213.87176, 3006915.0], [214.87502, 194827.0], [215.86882, 1516281.0], [217.86581, 327010.0], [246.84361, 2669540.0], [248.84064, 4360202.0], [249.84308, 271439.0], [250.83769, 2734454.0], [252.8347, 890719.0], [274.84982, 224693.0], [276.84674, 342538.0], [278.84402, 236546.0], [281.81253, 7820156.0], [282.81589, 506675.0], [283.80948, 15203980.0], [284.81287, 989666.0], [285.80646, 12114351.0], [286.80984, 798560.0], [287.8035, 5219412.0], [288.80692, 310973.0], [289.80057, 1266524.0], [291.79761, 166467.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H8Cl4", "inchikey": "ZDYJWDIWLRZXDB-UHFFFAOYSA-N", "smiles": "ClC(Cl)=C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01511": "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02295": "Theoretical m/z 75.022928, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.02296": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03078": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02296": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "122.99959": "Theoretical m/z 122.999605, Mass diff 0 (0.12 ppm), SMILES *C(*)(*)C=1C=CC=CC1Cl, Annotation [C7H7Cl-3H]+, Rule of HR True", "125.03858": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "137.03854": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "149.03854": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "163.05415": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "175.05405": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.0619": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.03076": "Theoretical m/z 199.030908, Mass diff 0 (0.74 ppm), SMILES *C1=CC=C(C=C1)C(*)(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True", "211.0309": "Theoretical m/z 211.031453, Mass diff 0 (0 ppm), Formula C14H8Cl", "244.99204": "Theoretical m/z 244.991937, Mass diff 0 (0.42 ppm), SMILES *C(*)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H10Cl2-3H]+, Rule of HR True", "280.96878": "Theoretical m/z 280.968616, Mass diff 0 (0.58 ppm), SMILES *C(Cl)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H9Cl3-H]+, Rule of HR True", "315.93729": "Theoretical m/z 315.93747, Mass diff 0 (0.57 ppm), SMILES ClC(Cl)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H8Cl4]+, Rule of HR False"}, "num_peaks": "53", "compound_name": "2,4'-Dichlorodiphenyldichloroethylene", "retention_time": null, "retention_index": 2107.7, "precursor_mz": 315.93729, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01511, 394944.0], [75.02295, 444058.0], [86.01511, 178602.0], [87.02296, 949146.0], [88.03078, 337780.0], [98.01513, 347713.0], [99.02296, 498410.0], [105.01131, 1108692.0], [105.51301, 175727.0], [106.00983, 330483.0], [109.99178, 325102.0], [110.99029, 245844.0], [121.99178, 507204.0], [122.99959, 636034.0], [123.99815, 218896.0], [125.03858, 171452.0], [137.03854, 208042.0], [139.98009, 224579.0], [140.97861, 232773.0], [149.03854, 338464.0], [150.04634, 514923.0], [163.05415, 312895.0], [169.96837, 260238.0], [171.96541, 191752.0], [174.04633, 1201023.0], [175.05405, 981373.0], [176.0619, 4273755.0], [177.06526, 617277.0], [193.06473, 292976.0], [199.03076, 178828.0], [210.02303, 1979445.0], [211.0309, 597332.0], [212.02004, 633392.0], [213.02798, 194279.0], [244.99204, 292362.0], [245.99974, 16682564.0], [247.00301, 2590782.0], [247.99667, 10858925.0], [248.99998, 1604505.0], [249.99373, 1826956.0], [250.99702, 254898.0], [279.96072, 392015.0], [280.96878, 833549.0], [281.95779, 408405.0], [282.96579, 791907.0], [284.96292, 237202.0], [315.93729, 2722342.0], [316.94058, 387267.0], [317.9343, 3443356.0], [318.93765, 500840.0], [319.9313, 1639326.0], [320.93466, 240583.0], [321.92834, 344672.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10Cl4", "inchikey": "JWBOIMRXGHLCPP-UHFFFAOYSA-N", "smiles": "ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01508": "Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02293": "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "87.02294": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03076": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02293": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "102.0464": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "137.01518": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "139.05411": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "151.05408": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "163.05412": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "165.06973": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "176.0619": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06973": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.07753": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "199.03073": "Theoretical m/z 199.030908, Mass diff 0 (0.89 ppm), SMILES *C1=CC=C(C=C1)C(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True", "201.02777": "Theoretical m/z 201.023781, Mass diff -0.005 (0 ppm), Formula C10H11Cl2", "235.00748": "Theoretical m/z 235.007587, Mass diff 0 (0.46 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True"}, "num_peaks": "45", "compound_name": "2,4'-Dichlorodiphenyldichloroethane", "retention_time": null, "retention_index": 2185.6, "precursor_mz": 301.05832, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.04679, 131354.0], [74.01508, 294517.0], [75.02293, 644146.0], [81.52684, 168585.0], [87.02294, 253354.0], [88.03076, 502348.0], [96.03378, 185607.0], [98.01511, 114628.0], [99.02293, 163054.0], [102.0464, 235660.0], [136.00738, 306702.0], [137.01518, 190389.0], [138.00444, 170033.0], [139.05411, 210713.0], [149.04478, 232713.0], [151.05408, 141817.0], [152.06187, 171356.0], [163.05412, 752376.0], [164.06189, 715588.0], [165.06973, 6513828.0], [166.0731, 892465.0], [174.04626, 200568.0], [176.0619, 1447570.0], [177.06973, 574752.0], [178.07753, 817903.0], [179.08101, 167836.0], [199.03073, 3164483.0], [200.0386, 2224420.0], [201.02777, 1337845.0], [202.03563, 809119.0], [203.039, 130910.0], [212.03862, 1373955.0], [213.04192, 258939.0], [214.03564, 441187.0], [225.04282, 242563.0], [227.03664, 199273.0], [235.00748, 11147123.0], [236.01079, 1229978.0], [237.00444, 7034778.0], [238.00777, 782476.0], [239.00148, 1067891.0], [239.09473, 170807.0], [245.99968, 129434.0], [247.99655, 148575.0], [299.06155, 178785.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H9Cl5", "inchikey": "CVUGPAFCQJIYDT-UHFFFAOYSA-N", "smiles": "ClC1=CC=C(C=C1)C(C1=CC=CC=C1Cl)C(Cl)(Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01512": "Theoretical m/z 74.015103, Mass diff 0 (0.24 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02296": "Theoretical m/z 75.022928, Mass diff 0 (0.43 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "87.02296": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03078": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02293": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "122.99962": "Theoretical m/z 122.999605, Mass diff 0 (0.13 ppm), SMILES *C(*)C=1C=CC=CC1Cl, Annotation [C7H7Cl-3H]+, Rule of HR True", "137.03857": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "139.0542": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "151.05409": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "163.05417": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "165.06979": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "170.97615": "Theoretical m/z 170.976831, Mass diff 0 (0 ppm), Formula C8H5Cl2", "175.05412": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.06195": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.03081": "Theoretical m/z 199.030908, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1)C(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True", "211.03131": "Theoretical m/z 211.031453, Mass diff 0 (0 ppm), Formula C14H8Cl", "232.992": "Theoretical m/z 232.992481, Mass diff 0 (0 ppm), Formula C13H7Cl2", "235.00755": "Theoretical m/z 235.007587, Mass diff 0 (0.16 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True", "280.96875": "Theoretical m/z 280.968622, Mass diff 0 (0.46 ppm), SMILES *C(*)(Cl)C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H11Cl3-3H]+, Rule of HR True"}, "num_peaks": "66", "compound_name": "2,4'-Dichlorodiphenyltrichloroethane", "retention_time": null, "retention_index": 2336.2, "precursor_mz": 321.92813, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01512, 136353.0], [75.02296, 246773.0], [81.52686, 99307.0], [87.02296, 170598.0], [88.03078, 237326.0], [95.08556, 54098.0], [96.03386, 84142.0], [98.01511, 73628.0], [99.02293, 133347.0], [105.01132, 139916.0], [106.00983, 68583.0], [122.99962, 112294.0], [136.00743, 264563.0], [137.03857, 91407.0], [138.00446, 122629.0], [139.0542, 70798.0], [149.0448, 101467.0], [150.04646, 108714.0], [151.05409, 63349.0], [162.04633, 55993.0], [163.05417, 408080.0], [164.06194, 426916.0], [165.06979, 2990469.0], [166.07317, 423620.0], [169.96838, 74595.0], [170.97615, 83307.0], [171.96542, 60952.0], [172.97319, 85674.0], [174.04628, 144912.0], [175.05412, 119578.0], [176.06195, 806894.0], [177.06525, 219859.0], [178.07756, 124331.0], [193.0648, 55929.0], [199.03081, 961054.0], [200.03867, 842271.0], [201.02788, 433569.0], [202.03577, 280363.0], [203.0389, 58632.0], [210.02304, 143105.0], [211.03131, 74063.0], [211.06042, 88326.0], [212.0387, 982343.0], [213.04192, 164529.0], [214.03571, 299552.0], [232.992, 56981.0], [235.00755, 5386767.0], [236.01086, 745878.0], [237.00452, 3435183.0], [238.00786, 476798.0], [239.00159, 583055.0], [240.00508, 74517.0], [245.9997, 865812.0], [247.00273, 174524.0], [247.99672, 583312.0], [248.99971, 114885.0], [249.99384, 103538.0], [280.96875, 119520.0], [281.97662, 202429.0], [282.96576, 137895.0], [283.97366, 175790.0], [284.9628, 60788.0], [285.97092, 53943.0], [315.93722, 135226.0], [317.93433, 160217.0], [319.9313, 74795.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl4O2", "inchikey": "QIKHBBZEUNSCAF-UHFFFAOYSA-N", "smiles": "ClC1=CC2=C(OC3=C(Cl)C(Cl)=CC=C3O2)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03859": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "84.98395": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "96.98401": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.0227": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "112.97882": "Theoretical m/z 112.979417, Mass diff 0 (0 ppm), Formula C5H2ClO", "220.95566": "Theoretical m/z 220.956095, Mass diff 0 (0 ppm), Formula C11H3Cl2O", "228.93707": "Theoretical m/z 228.937858, Mass diff 0 (0 ppm), Formula C10H4Cl3", "256.93222": "Theoretical m/z 256.932773, Mass diff 0 (0 ppm), Formula C11H4Cl3O", "260.9263": "Theoretical m/z 260.927687, Mass diff 0.001 (0 ppm), Formula C10H4Cl3O2", "284.92712": "Theoretical m/z 284.927143, Mass diff 0 (0.08 ppm), SMILES *C=1C(Cl)=CC=C2OC=3C=C(Cl)C=C(Cl)C3OC12, Annotation [C12H5Cl3O2-H]+, Rule of HR True", "319.89587": "Theoretical m/z 319.895997, Mass diff 0 (0.4 ppm), SMILES ClC=1C=C(Cl)C=2OC3=C(Cl)C(Cl)=CC=C3OC2C1, Annotation [C12H4Cl4O2]+, Rule of HR False"}, "num_peaks": "66", "compound_name": "1,2,7,9-Tetrachlorodibenzo-p-dioxin", "retention_time": null, "retention_index": 2339.3, "precursor_mz": 319.89587, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[70.07767, 2036.0], [77.03859, 6958.0], [82.07768, 3058.0], [83.97614, 6197.0], [84.98395, 11067.0], [92.06209, 4710.0], [96.98401, 13512.0], [97.98249, 7298.0], [99.0227, 4665.0], [104.06208, 6710.0], [105.06992, 5648.0], [106.07769, 2621.0], [109.10122, 2898.0], [112.97882, 2565.0], [114.97585, 3986.0], [115.05426, 5949.0], [121.0647, 23604.0], [124.03071, 3694.0], [131.08556, 4713.0], [146.07253, 2568.0], [150.04442, 6189.0], [157.10101, 2073.0], [157.99173, 5469.0], [159.94757, 9133.0], [160.94627, 7867.0], [166.07744, 4011.0], [167.05536, 4300.0], [169.03456, 3674.0], [173.13238, 2633.0], [184.08829, 6706.0], [192.98012, 2529.0], [193.96837, 54233.0], [194.9959, 2409.0], [195.96542, 39275.0], [196.97511, 4054.0], [197.13187, 2283.0], [207.03224, 3611.0], [207.10199, 3165.0], [208.03175, 2517.0], [220.95566, 2357.0], [225.04289, 13755.0], [227.92934, 4071.0], [228.93707, 5130.0], [230.93425, 12714.0], [230.9808, 2425.0], [239.17924, 2598.0], [256.93222, 52443.0], [257.93555, 8501.0], [258.92932, 44747.0], [260.9263, 32075.0], [262.92346, 2084.0], [268.97861, 2141.0], [282.05096, 2501.0], [283.03036, 2806.0], [284.92712, 22368.0], [286.92426, 21218.0], [288.92075, 6964.0], [319.89587, 68609.0], [320.89963, 19553.0], [321.89291, 201528.0], [322.89581, 15220.0], [323.88989, 78287.0], [324.89316, 4390.0], [325.88702, 5397.0], [356.07016, 17772.0], [400.98398, 2025.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H7Cl3", "inchikey": "BZTYNSQSZHARAZ-UHFFFAOYSA-N", "smiles": "C1=CC(=CC=C1C2=C(C=C(C=C2)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01511": "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02294": "Theoretical m/z 75.022928, Mass diff 0 (0.17 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "85.00729": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01508": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.02295": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "99.02292": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "123.02289": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "125.03858": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "149.03853": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "151.05411": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "185.01515": "Theoretical m/z 185.015252, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(C(*)=C1)C=2C=CC(Cl)=CC2, Annotation [C12H9Cl-3H]+, Rule of HR True", "220.99208": "Theoretical m/z 220.991932, Mass diff 0 (0.67 ppm), SMILES *C1=CC=C(C(Cl)=C1)C=2C=CC(Cl)=CC2, Annotation [C12H8Cl2-H]+, Rule of HR True", "255.96072": "Theoretical m/z 255.960786, Mass diff 0 (0.26 ppm), SMILES ClC=1C=CC(=CC1)C2=CC=C(Cl)C=C2Cl, Annotation [C12H7Cl3]+, Rule of HR False"}, "num_peaks": "40", "compound_name": "2,4,4'-Trichlorobiphenyl", "retention_time": null, "retention_index": 1905.2, "precursor_mz": 255.96072, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01511, 362321.0], [75.02294, 807502.0], [85.00729, 127419.0], [86.01508, 162282.0], [87.02295, 136960.0], [92.00346, 162225.0], [93.01131, 624346.0], [94.00983, 177287.0], [98.01511, 348515.0], [99.02292, 371828.0], [109.99179, 509319.0], [110.99031, 437917.0], [122.01505, 173550.0], [123.02289, 264199.0], [124.03074, 121914.0], [125.03858, 164032.0], [149.03853, 339675.0], [150.04633, 2123600.0], [151.05411, 1159387.0], [152.05743, 136887.0], [160.00731, 174886.0], [169.0647, 381472.0], [179.06027, 251090.0], [184.00728, 147058.0], [185.01515, 189170.0], [186.02295, 7140482.0], [187.02626, 968763.0], [188.01996, 2351637.0], [189.0233, 237938.0], [219.98402, 467887.0], [220.99208, 328157.0], [221.98102, 380332.0], [222.98904, 230166.0], [255.96072, 10793160.0], [256.96405, 1401491.0], [257.9577, 10422625.0], [258.96109, 1264260.0], [259.95474, 3346546.0], [260.95807, 411088.0], [261.95181, 365239.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "LAHWLEDBADHJGA-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.00732": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01511": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02298": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "85.00733": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "96.98405": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02298": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98404": "Theoretical m/z 108.983957, Mass diff 0 (0.76 ppm), SMILES *C1=CC=C(Cl)C(*)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "119.99942": "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10", "121.00726": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "123.02295": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "137.03868": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "147.02287": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.03859": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "182.99957": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "218.97646": "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2", "288.91412": "Theoretical m/z 288.91399, Mass diff 0 (0.45 ppm), SMILES *C1=CC(Cl)=C(C=C1Cl)C2=CC(Cl)=CC=C2Cl, Annotation [C12H6Cl4-H]+, Rule of HR True", "323.88284": "Theoretical m/z 323.882844, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(Cl)C(=C1)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "81", "compound_name": "2,2',4,5,5'-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2135.0, "precursor_mz": 323.88284, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.00732, 49115.0], [73.04685, 53340.0], [73.51125, 59996.0], [74.01511, 165272.0], [75.02298, 48845.0], [85.00733, 94807.0], [86.01511, 78988.0], [91.49956, 51376.0], [92.0035, 259166.0], [92.5052, 52327.0], [93.00208, 85932.0], [96.98405, 71619.0], [98.01518, 260689.0], [99.02298, 131533.0], [107.9762, 83899.0], [108.98404, 404978.0], [109.98254, 309832.0], [110.98106, 104312.0], [119.99942, 47711.0], [121.00726, 59211.0], [122.01511, 204103.0], [123.02295, 133375.0], [126.97234, 511145.0], [127.97086, 576667.0], [128.4725, 63082.0], [128.96938, 164455.0], [131.9762, 63983.0], [137.03868, 49392.0], [143.95284, 77054.0], [144.45683, 45391.0], [144.95134, 157259.0], [145.45546, 54036.0], [146.01509, 188732.0], [147.02287, 185153.0], [148.03073, 179377.0], [149.03859, 224942.0], [157.99167, 61544.0], [161.94116, 68060.0], [162.93964, 75797.0], [163.9382, 67183.0], [181.99173, 80837.0], [182.99957, 204808.0], [184.00738, 1189237.0], [184.9966, 49662.0], [185.01071, 197139.0], [186.0044, 413810.0], [187.00778, 48114.0], [193.96841, 54801.0], [205.92654, 60721.0], [217.96851, 416228.0], [218.97646, 315808.0], [219.96552, 305748.0], [220.97353, 187740.0], [221.96256, 73169.0], [236.98686, 72373.0], [238.98399, 48982.0], [246.9825, 79209.0], [253.94518, 3888313.0], [254.94844, 421478.0], [255.94218, 3700773.0], [256.9455, 395366.0], [257.93924, 1194810.0], [258.9426, 90453.0], [259.93628, 133179.0], [287.90637, 54496.0], [288.91412, 1152832.0], [289.91681, 180443.0], [290.91113, 1581260.0], [291.91388, 164712.0], [292.9082, 700410.0], [293.91098, 62132.0], [294.90521, 164324.0], [323.88284, 2519352.0], [324.8862, 253157.0], [325.87982, 4484672.0], [326.88315, 453855.0], [327.8768, 2812167.0], [328.88016, 331733.0], [329.87387, 899687.0], [330.87717, 113344.0], [331.87085, 152004.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "SXZSFWHOSHAKMN-UHFFFAOYSA-N", "smiles": "C1=CC(=CC=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01506": "Theoretical m/z 74.015103, Mass diff 0 (0.58 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "85.00724": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01505": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "99.02291": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98394": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "123.0228": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98389": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.0228": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.03848": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "182.99936": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "218.97614": "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2", "323.88257": "Theoretical m/z 323.882844, Mass diff 0 (0.85 ppm), SMILES ClC=1C=CC(=CC1)C2=CC(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "58", "compound_name": "2,3',4,4',5-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2262.5, "precursor_mz": 323.88257, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01506, 121761.0], [85.00724, 50108.0], [86.01505, 74621.0], [92.00343, 189857.0], [93.00198, 69927.0], [98.01509, 182582.0], [99.02291, 88572.0], [107.97611, 56733.0], [108.98394, 260170.0], [109.98245, 208258.0], [122.015, 124258.0], [123.0228, 88868.0], [126.97224, 372193.0], [127.47389, 58260.0], [127.97074, 327513.0], [128.96925, 78844.0], [132.98389, 52453.0], [143.95276, 68973.0], [144.9512, 101142.0], [146.01497, 87971.0], [147.0228, 119807.0], [148.03061, 117157.0], [149.03848, 150431.0], [162.93951, 64638.0], [181.99155, 57645.0], [182.99936, 127651.0], [184.00722, 833968.0], [185.01054, 166521.0], [186.00423, 268578.0], [203.92932, 79849.0], [205.92633, 77316.0], [217.96829, 343836.0], [218.97614, 174083.0], [219.96532, 244678.0], [220.97337, 115430.0], [221.96231, 54197.0], [236.98679, 89669.0], [246.98233, 69443.0], [253.94498, 2202976.0], [254.94827, 311280.0], [255.94197, 1979242.0], [256.94528, 280347.0], [257.93903, 611890.0], [258.94235, 83724.0], [259.93622, 52433.0], [287.90594, 47028.0], [289.90302, 131453.0], [290.91144, 53359.0], [291.91907, 91471.0], [323.88257, 2916298.0], [324.88596, 383362.0], [325.87955, 4664260.0], [326.88287, 585781.0], [327.87649, 2744785.0], [328.87982, 371195.0], [329.87357, 928666.0], [330.8768, 124664.0], [331.87054, 133304.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "RPUMZMSNLZHIGZ-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C(=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00729": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01507": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "108.98397": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "120.98383": "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl", "121.00719": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "123.02286": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98392": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "137.03859": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "144.98379": "Theoretical m/z 144.984503, Mass diff 0 (0 ppm), Formula C9H2Cl", "147.02281": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98378": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "170.99942": "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl", "180.96053": "Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2", "182.9994": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "204.91838": "Theoretical m/z 204.914536, Mass diff -0.004 (0 ppm), Formula C5H5Cl4", "216.96054": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "322.87479": "Theoretical m/z 322.875019, Mass diff 0 (0.71 ppm), SMILES *C=1C=C(Cl)C(=CC1Cl)C=2C=CC(Cl)=C(Cl)C2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84372": "Theoretical m/z 357.843873, Mass diff 0 (0.43 ppm), SMILES ClC=1C=CC(=C(Cl)C1Cl)C2=CC(Cl)=C(Cl)C=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "94", "compound_name": "2,2',3,4,4',5'-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2356.3, "precursor_mz": 357.84372, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.04677, 37322.0], [74.01508, 72012.0], [83.97615, 65446.0], [85.00729, 78595.0], [86.01507, 66445.0], [90.49171, 37211.0], [91.05424, 37488.0], [91.49025, 34765.0], [98.01511, 172025.0], [107.97614, 49246.0], [108.48, 59586.0], [108.98397, 318358.0], [109.47859, 71962.0], [109.98247, 259236.0], [119.97612, 55278.0], [120.98383, 37309.0], [121.00719, 64004.0], [122.01503, 147119.0], [123.02286, 50120.0], [125.96446, 166625.0], [126.96297, 137117.0], [127.96152, 53454.0], [131.97612, 90947.0], [132.98392, 99028.0], [137.03859, 34213.0], [143.95274, 477648.0], [144.45442, 39984.0], [144.95125, 623040.0], [144.98379, 36440.0], [145.45291, 63006.0], [145.94977, 266997.0], [146.015, 149023.0], [146.45143, 35546.0], [146.94829, 47659.0], [147.02281, 93557.0], [148.03059, 101898.0], [149.04475, 43584.0], [156.98378, 37056.0], [157.99165, 61243.0], [161.43738, 36083.0], [161.93176, 63881.0], [162.43587, 58508.0], [170.99942, 34702.0], [179.92001, 102524.0], [180.91856, 121919.0], [180.96053, 40100.0], [181.91713, 37788.0], [181.99161, 246728.0], [182.9994, 191896.0], [183.98871, 96091.0], [184.99641, 39095.0], [203.92938, 41978.0], [204.91838, 34124.0], [215.95274, 40255.0], [216.96054, 91272.0], [217.96837, 1054255.0], [218.97166, 204929.0], [219.96539, 671639.0], [220.96874, 80982.0], [221.96242, 111605.0], [225.0428, 37277.0], [227.92924, 48760.0], [229.92635, 43381.0], [237.89034, 38952.0], [239.8875, 62659.0], [251.92935, 229459.0], [252.93759, 212847.0], [253.92645, 220901.0], [254.93457, 204139.0], [256.93176, 63527.0], [287.9061, 2293216.0], [288.90939, 308496.0], [289.90311, 2906178.0], [290.90637, 378323.0], [291.90015, 1211029.0], [292.90338, 182757.0], [293.89722, 304835.0], [294.90036, 38263.0], [322.87479, 486244.0], [323.87903, 84400.0], [324.87183, 781733.0], [325.87616, 58304.0], [326.86887, 491506.0], [327.87302, 57032.0], [328.86588, 149591.0], [357.84372, 1755078.0], [358.84705, 227966.0], [359.84067, 3308778.0], [360.84402, 427879.0], [361.83768, 2589457.0], [362.8411, 338154.0], [363.83466, 1091533.0], [364.83798, 147240.0], [365.8316, 254076.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "MVWHGTYKUMDIHL-UHFFFAOYSA-N", "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.00729": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01509": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00727": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.0151": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "96.98402": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02289": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98398": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "120.98393": "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl", "121.00719": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "123.02285": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98392": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "137.03854": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "144.98401": "Theoretical m/z 144.984503, Mass diff 0 (0 ppm), Formula C9H2Cl", "147.02286": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98386": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "168.98369": "Theoretical m/z 168.984503, Mass diff 0 (0 ppm), Formula C11H2Cl", "170.99942": "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl", "178.92154": "Theoretical m/z 178.921665, Mass diff 0 (0.7 ppm), SMILES *C=1C=C(Cl)C(Cl)=CC1Cl, Annotation [C6H3Cl3-H]+, Rule of HR True", "180.96054": "Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2", "182.99937": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "216.96065": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "322.87488": "Theoretical m/z 322.875019, Mass diff 0 (0.43 ppm), SMILES *C=1C=C(C(Cl)=CC1Cl)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84375": "Theoretical m/z 357.843873, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(=CC1Cl)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "118", "compound_name": "2,2',4,4',5,5'-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2293.5, "precursor_mz": 367.8283, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.00729, 49024.0], [73.04681, 57476.0], [73.5112, 29476.0], [74.01509, 67967.0], [83.97617, 56218.0], [85.00727, 64327.0], [86.0151, 55344.0], [90.49173, 44002.0], [90.99567, 32472.0], [91.05427, 27277.0], [91.49959, 30919.0], [96.98402, 30930.0], [98.01512, 133004.0], [99.02289, 39595.0], [107.97611, 84343.0], [108.48003, 50116.0], [108.98398, 298489.0], [109.48566, 54479.0], [109.9825, 215494.0], [110.98105, 61171.0], [119.97614, 49388.0], [120.98393, 29741.0], [121.00719, 51469.0], [122.01508, 119989.0], [123.02285, 49211.0], [125.96448, 145901.0], [126.96298, 139985.0], [127.96149, 45906.0], [131.97614, 77638.0], [132.98392, 81237.0], [133.97311, 43869.0], [134.98088, 36438.0], [137.03854, 32557.0], [143.95279, 426571.0], [144.45441, 46231.0], [144.95128, 518072.0], [144.98401, 28770.0], [145.45294, 59909.0], [145.9498, 375499.0], [146.01502, 146001.0], [146.4514, 27963.0], [146.94827, 51493.0], [147.02286, 155576.0], [148.03067, 82838.0], [149.04477, 38976.0], [155.97597, 38072.0], [156.98386, 37017.0], [157.99165, 46142.0], [160.93318, 31362.0], [161.43715, 39863.0], [161.9317, 55568.0], [162.43587, 60388.0], [162.93028, 40911.0], [163.43442, 39603.0], [168.98369, 38898.0], [170.99942, 33348.0], [178.92154, 37180.0], [179.9201, 61517.0], [180.91866, 105500.0], [180.96054, 47535.0], [181.91719, 31389.0], [181.99167, 171559.0], [182.99937, 165339.0], [183.98871, 80929.0], [184.99661, 45156.0], [191.95267, 32998.0], [193.94952, 25740.0], [201.01007, 28268.0], [203.92946, 46036.0], [204.91864, 27706.0], [205.92651, 44218.0], [215.9528, 32365.0], [216.96065, 79414.0], [217.96841, 914005.0], [218.97163, 174850.0], [219.96542, 573949.0], [220.96875, 82699.0], [221.96249, 94643.0], [225.04279, 34534.0], [227.9294, 34191.0], [229.92654, 34162.0], [234.97116, 27562.0], [237.8904, 26616.0], [239.88756, 32340.0], [251.92949, 188559.0], [252.93764, 185949.0], [253.9265, 225013.0], [254.93463, 178664.0], [255.92358, 91846.0], [256.93185, 63653.0], [270.94806, 36967.0], [272.94516, 26749.0], [280.94339, 29758.0], [287.90616, 1931071.0], [288.90942, 262630.0], [289.90314, 2492554.0], [290.90637, 318058.0], [291.90021, 1180105.0], [292.90341, 148383.0], [293.89728, 267800.0], [294.90008, 29057.0], [322.87488, 566478.0], [323.87881, 99462.0], [324.87186, 932705.0], [325.87595, 121902.0], [326.8689, 579577.0], [327.87176, 72427.0], [328.86597, 185670.0], [330.86307, 28803.0], [357.84375, 1294426.0], [358.84711, 162895.0], [359.84073, 2498988.0], [360.84415, 310415.0], [361.83774, 1928409.0], [362.8411, 245951.0], [363.83472, 820674.0], [364.83807, 103641.0], [365.8316, 195654.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H3Cl7", "inchikey": "WBHQEUPUMONIKF-UHFFFAOYSA-N", "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.00728": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01507": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00726": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01507": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "97.00721": "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H", "106.94494": "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2", "108.98386": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "109.00729": "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H", "119.99937": "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10", "121.00717": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "130.94495": "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2", "132.98379": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "142.94493": "Theoretical m/z 142.944986, Mass diff 0 (0.39 ppm), SMILES *C=1C=C(*)C(Cl)=CC1Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True", "147.02278": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98387": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "166.94495": "Theoretical m/z 166.94553, Mass diff 0 (0 ppm), Formula C8HCl2", "180.98386": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "204.96051": "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2", "214.92139": "Theoretical m/z 214.922208, Mass diff 0 (0 ppm), Formula C9H2Cl3", "216.96066": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "286.89841": "Theoretical m/z 286.898886, Mass diff 0 (0 ppm), Formula C12H3Cl4", "356.83578": "Theoretical m/z 356.836048, Mass diff 0 (0.75 ppm), SMILES *C=1C=C(C(Cl)=CC1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True", "391.80481": "Theoretical m/z 391.804902, Mass diff 0 (0.23 ppm), SMILES ClC=1C=C(Cl)C(=CC1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H3Cl7]+, Rule of HR False"}, "num_peaks": "122", "compound_name": "2,2',3,4,4',5,5'-Heptachlorobiphenyl", "retention_time": null, "retention_index": 2504.8, "precursor_mz": 391.80481, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.00728, 35826.0], [73.0468, 39971.0], [74.01507, 30362.0], [83.97613, 42210.0], [85.00726, 39218.0], [86.01507, 36870.0], [89.98776, 40502.0], [90.49173, 45364.0], [90.99559, 27944.0], [91.05424, 30969.0], [95.9761, 22043.0], [97.00721, 20897.0], [98.01511, 61238.0], [106.94494, 23188.0], [107.47217, 27740.0], [107.97608, 102915.0], [108.47995, 57727.0], [108.98386, 33828.0], [109.00729, 67820.0], [110.0151, 58007.0], [117.9371, 21693.0], [119.9761, 44531.0], [119.99937, 54729.0], [121.00717, 34394.0], [122.01507, 72476.0], [125.46052, 34042.0], [125.96443, 203426.0], [126.45897, 55841.0], [126.96295, 200972.0], [127.46461, 34183.0], [127.96147, 56168.0], [130.94495, 26910.0], [131.9761, 86933.0], [132.98379, 60059.0], [133.97319, 34141.0], [141.9371, 26207.0], [142.94493, 112323.0], [143.94345, 129582.0], [143.976, 29648.0], [144.94194, 57527.0], [146.01498, 170141.0], [147.02278, 73125.0], [155.97597, 41708.0], [156.98387, 30091.0], [157.97296, 26358.0], [160.93321, 275102.0], [161.43491, 39307.0], [161.93175, 455646.0], [162.43341, 49854.0], [162.93027, 222075.0], [163.43188, 35040.0], [163.92874, 87935.0], [166.94495, 27256.0], [167.9761, 40242.0], [168.94196, 23075.0], [178.41779, 25465.0], [178.91216, 42363.0], [179.41618, 34941.0], [179.91072, 44525.0], [179.97597, 100996.0], [180.41473, 45014.0], [180.98386, 75325.0], [181.99155, 179822.0], [182.99496, 33027.0], [191.95273, 42602.0], [193.94974, 25912.0], [195.9019, 31066.0], [196.90054, 74280.0], [197.89903, 56754.0], [198.89754, 38073.0], [203.92952, 26883.0], [204.96051, 26554.0], [206.9763, 20614.0], [214.92139, 24094.0], [215.95273, 137657.0], [216.96066, 114687.0], [217.94974, 119056.0], [218.95775, 78085.0], [219.94693, 30079.0], [237.8904, 20626.0], [251.92937, 726661.0], [252.93256, 139554.0], [253.92639, 717337.0], [254.92966, 96889.0], [255.92346, 195870.0], [256.92676, 31453.0], [261.89026, 21240.0], [263.88751, 32346.0], [285.89047, 103154.0], [286.89841, 153754.0], [287.88745, 151855.0], [288.89545, 191413.0], [289.88464, 85894.0], [290.89255, 94385.0], [291.90131, 37011.0], [321.86694, 1209727.0], [322.87012, 160656.0], [323.86392, 1933824.0], [324.8671, 247500.0], [325.86096, 1138098.0], [326.8641, 153575.0], [327.85797, 360189.0], [328.86121, 50951.0], [329.85492, 25574.0], [356.83578, 309802.0], [357.84088, 47489.0], [358.83282, 517099.0], [359.83777, 90974.0], [360.82986, 440087.0], [361.83398, 69329.0], [362.82694, 180250.0], [363.83026, 22548.0], [364.82376, 28817.0], [391.80481, 803866.0], [392.80817, 104528.0], [393.80167, 1690056.0], [394.80502, 232676.0], [395.79871, 1517478.0], [396.80212, 216255.0], [397.79572, 817244.0], [398.79916, 119227.0], [399.79269, 220494.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H6Cl4", "inchikey": "HCWZEPKLWVAEOV-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C=C1Cl)C2=C(C=CC(=C2)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"72.98392": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01507": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "85.00728": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01507": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.0229": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "96.98392": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02289": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98396": "Theoretical m/z 108.983957, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(Cl)C(*)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "123.02286": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "135.02289": "Theoretical m/z 135.023475, Mass diff 0 (0 ppm), Formula C11H3", "144.96051": "Theoretical m/z 144.960636, Mass diff 0 (0.87 ppm), SMILES *C1=CC(Cl)=CC=C1Cl, Annotation [C6H4Cl2-H]+, Rule of HR True", "146.99942": "Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl", "147.02281": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.03848": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "158.99947": "Theoretical m/z 159.000153, Mass diff 0 (0 ppm), Formula C10H4Cl", "185.01506": "Theoretical m/z 185.015803, Mass diff 0 (0 ppm), Formula C12H6Cl", "254.95282": "Theoretical m/z 254.952961, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(Cl)C(=C1)C=2C=C(Cl)C=CC2Cl, Annotation [C12H7Cl3-H]+, Rule of HR True", "289.92169": "Theoretical m/z 289.921815, Mass diff 0 (0.43 ppm), SMILES ClC1=CC=C(Cl)C(=C1)C=2C=C(Cl)C=CC2Cl, Annotation [C12H6Cl4]+, Rule of HR False"}, "num_peaks": "70", "compound_name": "2,2',5,5'-Tetrachlorobiphenyl", "retention_time": null, "retention_index": 1967.4, "precursor_mz": 289.92169, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[72.98392, 71693.0], [73.0468, 80242.0], [74.01507, 336544.0], [75.02293, 367713.0], [85.00728, 138714.0], [86.01507, 161851.0], [87.0229, 93097.0], [92.00343, 567988.0], [92.50509, 85530.0], [93.00199, 198648.0], [96.98392, 115879.0], [98.01507, 404479.0], [99.02289, 308638.0], [106.51041, 78043.0], [108.98396, 201972.0], [109.99176, 853173.0], [110.49343, 97244.0], [110.99026, 579734.0], [111.98881, 85321.0], [122.01504, 252879.0], [123.02286, 360572.0], [124.0307, 133618.0], [126.97225, 267640.0], [127.47623, 73300.0], [127.97077, 254758.0], [128.4747, 72290.0], [128.96934, 80746.0], [135.02289, 83372.0], [144.96051, 112378.0], [145.95906, 116038.0], [146.01498, 100325.0], [146.99942, 129562.0], [147.02281, 222398.0], [148.03059, 135381.0], [149.03848, 557144.0], [150.04626, 1694279.0], [151.04958, 235049.0], [158.99947, 82437.0], [160.00728, 74173.0], [169.96825, 89886.0], [184.00725, 795416.0], [185.01506, 544444.0], [186.00429, 337156.0], [187.01213, 154308.0], [193.96826, 82187.0], [203.02562, 305147.0], [205.02272, 95630.0], [213.02127, 202593.0], [219.98395, 7135788.0], [220.98724, 927331.0], [221.98093, 4612360.0], [222.98428, 591045.0], [223.97798, 763507.0], [224.98137, 92759.0], [253.94502, 129445.0], [254.95282, 3046484.0], [255.95593, 477836.0], [256.94983, 2943332.0], [257.95288, 384284.0], [258.94696, 913976.0], [259.94989, 106619.0], [260.94409, 100056.0], [289.92169, 4850866.0], [290.92505, 625450.0], [291.91867, 6226534.0], [292.92203, 807667.0], [293.91571, 2993889.0], [294.91898, 378662.0], [295.91266, 648459.0], [296.91586, 79360.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H6Cl4", "inchikey": "CKUBKYSLNCKBOI-UHFFFAOYSA-N", "smiles": "C1=CC(=CC(=C1)Cl)C2=C(C=C(C=C2Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01507": "Theoretical m/z 74.015103, Mass diff 0 (0.44 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02292": "Theoretical m/z 75.022928, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-3H]+, Rule of HR True", "85.00725": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01504": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.02292": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "96.98399": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02291": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98396": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "111.02286": "Theoretical m/z 111.023475, Mass diff 0 (0 ppm), Formula C9H3", "123.02286": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "147.0228": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "182.99928": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "185.01514": "Theoretical m/z 185.015803, Mass diff 0 (0 ppm), Formula C12H6Cl", "218.97629": "Theoretical m/z 218.976281, Mass diff 0 (0.04 ppm), SMILES *C=1C=CC=C(C1)C2=C(*)C=C(Cl)C=C2Cl, Annotation [C12H8Cl2-3H]+, Rule of HR True", "254.95299": "Theoretical m/z 254.952961, Mass diff 0 (0.12 ppm), SMILES *C=1C=CC=C(C1)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H7Cl3-H]+, Rule of HR True", "289.92172": "Theoretical m/z 289.921815, Mass diff 0 (0.33 ppm), SMILES ClC=1C=CC=C(C1)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H6Cl4]+, Rule of HR False"}, "num_peaks": "61", "compound_name": "2,3',4,6-Tetrachlorobiphenyl", "retention_time": null, "retention_index": 1958.0, "precursor_mz": 289.92172, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01507, 168854.0], [75.02292, 192552.0], [85.00725, 77142.0], [86.01504, 81705.0], [87.02292, 61389.0], [92.00343, 345697.0], [93.00201, 111447.0], [96.98399, 67706.0], [98.01508, 239063.0], [99.02291, 155481.0], [108.98396, 127841.0], [109.99177, 414078.0], [110.99027, 278224.0], [111.02286, 62866.0], [121.02834, 84986.0], [122.01504, 148529.0], [123.02286, 210108.0], [124.03072, 54174.0], [126.97225, 181145.0], [127.47397, 57521.0], [127.97076, 165187.0], [128.9693, 58802.0], [146.015, 98418.0], [147.0228, 89928.0], [147.06548, 86753.0], [148.03066, 69753.0], [149.02322, 1010868.0], [150.04628, 971692.0], [151.04956, 137323.0], [160.0072, 56012.0], [177.09088, 57300.0], [182.99928, 55799.0], [184.00726, 527912.0], [185.01514, 327636.0], [186.00426, 222024.0], [187.01215, 91797.0], [193.9682, 60086.0], [203.02564, 159382.0], [205.02277, 57946.0], [205.08565, 57595.0], [213.02129, 110882.0], [218.97629, 61407.0], [219.98398, 3719134.0], [220.98724, 579427.0], [221.98097, 2286110.0], [222.98425, 322337.0], [223.97798, 390997.0], [253.94499, 148375.0], [254.95299, 329668.0], [255.94209, 187557.0], [256.94998, 349915.0], [257.9393, 94393.0], [258.94702, 103314.0], [289.92172, 4329966.0], [290.92511, 612410.0], [291.9187, 5407150.0], [292.92203, 783945.0], [293.91571, 2553950.0], [294.91888, 377218.0], [295.91263, 535235.0], [296.91598, 73875.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H6Cl4", "inchikey": "HDULUCZRGGWTMZ-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C(=C1)Cl)C2=CC(=CC(=C2)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01507": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "85.00727": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01507": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "99.02289": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98393": "Theoretical m/z 108.983957, Mass diff 0 (0.24 ppm), SMILES *C1=CC=CC(Cl)=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True", "123.02285": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "144.9839": "Theoretical m/z 144.984503, Mass diff 0 (0 ppm), Formula C9H2Cl", "146.99951": "Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl", "147.0228": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.03845": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "185.01498": "Theoretical m/z 185.015803, Mass diff 0 (0 ppm), Formula C12H6Cl", "254.9529": "Theoretical m/z 254.952961, Mass diff 0 (0.24 ppm), SMILES *C1=CC=CC(Cl)=C1C=2C=C(Cl)C=C(Cl)C2, Annotation [C12H7Cl3-H]+, Rule of HR True", "289.92172": "Theoretical m/z 289.921815, Mass diff 0 (0.33 ppm), SMILES ClC=1C=C(Cl)C=C(C1)C=2C(Cl)=CC=CC2Cl, Annotation [C12H6Cl4]+, Rule of HR False"}, "num_peaks": "51", "compound_name": "2,3',5',6-Tetrachlorobiphenyl", "retention_time": null, "retention_index": 1964.7, "precursor_mz": 289.92172, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01507, 4419034.0], [75.02293, 6029389.0], [85.00727, 2330167.0], [86.01507, 2539083.0], [92.00343, 10022139.0], [93.00198, 3206603.0], [98.01509, 7002333.0], [99.02289, 5541008.0], [108.98393, 1858136.0], [109.99176, 9472445.0], [110.99026, 7249389.0], [122.01502, 2568782.0], [123.02285, 6152980.0], [126.97224, 4695100.0], [127.47616, 1590950.0], [127.97076, 4936486.0], [128.47467, 1699812.0], [144.9839, 1557854.0], [146.01492, 1600908.0], [146.99951, 1744582.0], [147.0228, 3618044.0], [148.03066, 2657064.0], [149.03845, 9980351.0], [150.04626, 28800946.0], [151.04962, 2782250.0], [169.96837, 1575990.0], [184.00726, 15267581.0], [185.01498, 10438484.0], [186.0043, 6247950.0], [187.01201, 3361732.0], [203.02566, 2998792.0], [219.98396, 114490120.0], [220.98727, 15845796.0], [221.98094, 75084184.0], [222.98424, 10050279.0], [223.97798, 12443963.0], [224.98134, 1557077.0], [253.94496, 3163522.0], [254.9529, 17607464.0], [255.94205, 5443356.0], [256.94998, 17173664.0], [257.95276, 3018352.0], [258.94696, 5393340.0], [289.92172, 122066280.0], [290.92508, 15353658.0], [291.9187, 154295952.0], [292.92203, 20451212.0], [293.91568, 61936836.0], [294.91894, 9001801.0], [295.91263, 11631765.0], [296.91598, 1904012.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "SUOAMBOBSWRMNQ-UHFFFAOYSA-N", "smiles": "ClC1=CC(Cl)=C(C=C1)C1=C(Cl)C(Cl)=CC(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.00729": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.0151": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "85.00729": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "96.98399": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02293": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98399": "Theoretical m/z 108.983957, Mass diff 0 (0.31 ppm), SMILES *C1=CC=C(*)C(Cl)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "120.98395": "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl", "123.02289": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98396": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "137.03859": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "147.02284": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.0385": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "158.9995": "Theoretical m/z 159.000153, Mass diff 0 (0 ppm), Formula C10H4Cl", "182.99951": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "218.9764": "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2", "288.914": "Theoretical m/z 288.91399, Mass diff 0 (0.04 ppm), SMILES *C1=C(Cl)C=C(Cl)C=C1C=2C=CC(Cl)=CC2Cl, Annotation [C12H6Cl4-H]+, Rule of HR True", "323.88272": "Theoretical m/z 323.882844, Mass diff 0 (0.38 ppm), SMILES ClC=1C=CC(=C(Cl)C1)C2=CC(Cl)=CC(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "89", "compound_name": "2,2',3,4',5-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2134.2, "precursor_mz": 323.88272, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.00729, 1413012.0], [73.5112, 828937.0], [74.0151, 2308691.0], [75.02293, 862082.0], [83.97614, 948542.0], [85.00729, 1343116.0], [86.01511, 1285818.0], [91.49956, 828504.0], [92.00346, 4153861.0], [92.50514, 619015.0], [93.00204, 1172871.0], [96.98399, 1005127.0], [98.01511, 3613357.0], [99.02293, 1828363.0], [107.97612, 1159370.0], [108.98399, 5734263.0], [109.48568, 742034.0], [109.98249, 4221164.0], [110.981, 1390199.0], [119.97619, 789206.0], [120.98395, 882507.0], [122.01507, 3084588.0], [123.02289, 2629704.0], [124.03074, 616613.0], [126.97229, 8263970.0], [127.47397, 1095289.0], [127.9708, 8049811.0], [128.47246, 890525.0], [128.96932, 2529931.0], [131.97607, 880075.0], [132.98396, 1166189.0], [134.01502, 785739.0], [134.981, 694237.0], [137.03859, 789862.0], [143.95277, 1944843.0], [144.45679, 667913.0], [144.95129, 2619597.0], [145.45532, 834756.0], [145.94984, 1074221.0], [146.01508, 3121011.0], [147.02284, 2908670.0], [148.03067, 2710110.0], [149.0385, 3709466.0], [157.99167, 883768.0], [158.9995, 623553.0], [162.93959, 939836.0], [163.93811, 645968.0], [181.99165, 1207834.0], [182.99951, 3261786.0], [184.00729, 18871096.0], [185.01062, 3407926.0], [186.00435, 6227024.0], [187.00768, 727016.0], [193.96832, 875071.0], [205.92641, 584848.0], [217.96838, 6022010.0], [218.9764, 5208298.0], [219.96542, 4627166.0], [220.97346, 3082795.0], [221.96242, 1099147.0], [222.97046, 618837.0], [236.98692, 1136109.0], [238.98372, 682602.0], [246.98245, 1204291.0], [248.97952, 815047.0], [253.94508, 57280164.0], [254.94836, 7761293.0], [255.94206, 55440044.0], [256.9454, 7009622.0], [257.93912, 17478932.0], [258.94244, 2150148.0], [259.93622, 2007112.0], [287.90591, 785468.0], [288.914, 23386100.0], [289.9169, 3832980.0], [290.91101, 29685224.0], [291.91394, 4005193.0], [292.90805, 14183492.0], [293.9111, 1775306.0], [294.90497, 2984590.0], [323.88272, 35021692.0], [324.88605, 4293714.0], [325.87967, 55625832.0], [326.883, 7154100.0], [327.87665, 34696428.0], [328.87997, 4499654.0], [329.87372, 11441034.0], [330.87711, 1418243.0], [331.87076, 1811195.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "BQENMISTWGTJIJ-UHFFFAOYSA-N", "smiles": "ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01507": "Theoretical m/z 74.015103, Mass diff 0 (0.44 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02294": "Theoretical m/z 75.022928, Mass diff 0 (0.17 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-3H]+, Rule of HR True", "85.00728": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01508": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "99.0229": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98396": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "123.02287": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.9839": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.0228": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.0385": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "182.99945": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "218.97638": "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2", "323.88266": "Theoretical m/z 323.882844, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=C(C1)C2=CC(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "58", "compound_name": "2,3,3',4,5-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2258.7, "precursor_mz": 323.88266, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01507, 1480924.0], [75.02294, 969196.0], [85.00728, 921775.0], [86.01508, 788128.0], [92.00344, 3230023.0], [93.00199, 968051.0], [98.01511, 2377935.0], [99.0229, 1229602.0], [107.97609, 1234356.0], [108.98396, 4200307.0], [109.98248, 3404975.0], [122.01504, 2039627.0], [123.02287, 1803384.0], [126.97226, 5951016.0], [127.97076, 5522212.0], [128.47243, 704096.0], [128.96927, 1830038.0], [131.97609, 1113315.0], [132.9839, 900849.0], [143.95276, 2042551.0], [144.95128, 2883706.0], [145.94977, 1107744.0], [146.01503, 2175366.0], [147.0228, 1674502.0], [148.03064, 1605556.0], [149.0385, 3296970.0], [182.99945, 2475054.0], [184.00726, 15100134.0], [184.99654, 711499.0], [185.0106, 2250271.0], [186.00429, 4730404.0], [193.9682, 768854.0], [217.96837, 5214658.0], [218.97638, 3481540.0], [219.96535, 4231638.0], [220.9735, 2006493.0], [236.98671, 956661.0], [246.98244, 932084.0], [253.94501, 38403068.0], [254.9483, 5545256.0], [255.94203, 36823152.0], [256.94534, 3474397.0], [257.93909, 11322146.0], [258.94244, 1595360.0], [259.93619, 1010009.0], [287.9061, 1353893.0], [288.91422, 1334546.0], [289.90314, 1845523.0], [290.91119, 1870134.0], [323.88266, 43504888.0], [324.88602, 3190552.0], [325.87961, 69130656.0], [326.88296, 5999174.0], [327.87656, 43809764.0], [328.87994, 5217890.0], [329.87363, 13903349.0], [330.87698, 1536312.0], [331.87064, 2172725.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "MXVAYAXIPRGORY-UHFFFAOYSA-N", "smiles": "ClC1=CC(=CC(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.00732": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01511": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00729": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.0151": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "99.02295": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98399": "Theoretical m/z 108.983957, Mass diff 0 (0.31 ppm), SMILES *C=1C=C(*)C=C(Cl)C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "123.02293": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98396": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.02287": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.03856": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "182.99953": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "218.97649": "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2", "323.88278": "Theoretical m/z 323.882844, Mass diff 0 (0.2 ppm), SMILES ClC=1C=C(Cl)C=C(C1)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "59", "compound_name": "3,3',4,5,5'-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2316.2, "precursor_mz": 323.88278, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.00732, 876875.0], [74.01511, 2011304.0], [83.97617, 860068.0], [85.00729, 1040532.0], [86.0151, 1022134.0], [92.00346, 3116206.0], [93.00201, 1008347.0], [98.01513, 2732094.0], [99.02295, 1703694.0], [107.97613, 934995.0], [108.98399, 4744768.0], [109.9825, 3377600.0], [110.98101, 1075884.0], [122.0151, 1821010.0], [123.02293, 1686068.0], [126.9723, 6111749.0], [127.47396, 862206.0], [127.97081, 5795984.0], [128.96933, 1829834.0], [132.98396, 949485.0], [143.95281, 1700985.0], [144.95132, 2217990.0], [145.94981, 882647.0], [146.01504, 1415864.0], [147.02287, 1890160.0], [148.03068, 1831282.0], [149.03856, 2685573.0], [162.93965, 883833.0], [181.99164, 899784.0], [182.99953, 2628383.0], [184.00734, 13264301.0], [185.01067, 2448793.0], [186.00436, 4226800.0], [217.96843, 5755302.0], [218.97649, 3884486.0], [219.96545, 4241614.0], [220.97359, 2342590.0], [221.96252, 1004010.0], [236.98683, 1022114.0], [246.98244, 1003759.0], [253.9451, 34761116.0], [254.94846, 4932495.0], [255.94211, 33294622.0], [256.94546, 4374900.0], [257.93915, 10524256.0], [258.9426, 1364412.0], [259.93628, 1144513.0], [287.90622, 1272897.0], [289.9032, 1959947.0], [291.90027, 1307598.0], [323.88278, 47302104.0], [324.88611, 6032019.0], [325.87973, 75422216.0], [326.88306, 9608936.0], [327.87665, 47349400.0], [328.88004, 6017132.0], [329.87369, 15151001.0], [330.87704, 1884597.0], [331.87082, 2327663.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "PITHIPNORFGJPI-UHFFFAOYSA-N", "smiles": "ClC1=CC(Cl)=C(C(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.0073": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01509": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.0073": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "96.98392": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.0229": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98399": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "119.99947": "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10", "121.0073": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "123.02284": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98396": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.02284": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "168.96046": "Theoretical m/z 168.96118, Mass diff 0 (0 ppm), Formula C8H3Cl2", "180.98376": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "182.9994": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "216.96071": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "252.93759": "Theoretical m/z 252.937858, Mass diff 0 (0 ppm), Formula C12H4Cl3", "322.87485": "Theoretical m/z 322.875019, Mass diff 0 (0.52 ppm), SMILES *C1=CC(=CC(Cl)=C1Cl)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84381": "Theoretical m/z 357.843873, Mass diff 0 (0.18 ppm), SMILES ClC1=CC(Cl)=C(C(Cl)=C1)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "92", "compound_name": "2,3',4,4',5',6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2305.4, "precursor_mz": 357.84381, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.0073, 1335048.0], [73.51123, 663367.0], [74.01509, 1204484.0], [83.97615, 998969.0], [85.0073, 968546.0], [86.01511, 936857.0], [90.49174, 938040.0], [90.99562, 645830.0], [96.98392, 624273.0], [98.01512, 2406776.0], [99.0229, 635152.0], [107.97614, 1442993.0], [108.48004, 1052114.0], [108.98399, 4852882.0], [109.48563, 1050958.0], [109.9825, 3702698.0], [110.98102, 955794.0], [119.99947, 774392.0], [121.0073, 840742.0], [122.01508, 2094049.0], [123.02284, 876160.0], [125.96446, 2576642.0], [126.96302, 2626334.0], [127.96146, 787590.0], [131.97607, 1444228.0], [132.98396, 1355399.0], [133.97305, 811757.0], [134.98096, 660191.0], [143.95281, 6949772.0], [144.45444, 783555.0], [144.95129, 8602262.0], [145.45294, 1003153.0], [145.94981, 6544343.0], [146.015, 2706630.0], [146.94833, 1072226.0], [147.02284, 3247631.0], [148.03064, 1428140.0], [157.99167, 880584.0], [161.43727, 1004084.0], [161.93185, 812571.0], [162.43571, 1630895.0], [162.93036, 647704.0], [163.43433, 1031423.0], [168.96046, 708801.0], [179.9201, 936038.0], [180.91864, 1703436.0], [180.98376, 924600.0], [181.99162, 3164480.0], [182.9994, 3298858.0], [183.98872, 1449937.0], [184.99651, 991955.0], [203.92941, 801798.0], [205.92648, 847739.0], [215.9528, 576653.0], [216.96071, 1801653.0], [217.96841, 15290175.0], [218.95776, 1132590.0], [218.97171, 3016501.0], [219.96544, 9521972.0], [220.96875, 1373041.0], [221.96251, 1576848.0], [227.92937, 662560.0], [229.92647, 597331.0], [251.92946, 3722046.0], [252.93759, 3722838.0], [253.92647, 4167814.0], [254.9346, 3586176.0], [255.92349, 1614014.0], [256.9317, 1169147.0], [287.90616, 31820882.0], [288.90948, 4399560.0], [289.90314, 40485136.0], [290.90652, 5437886.0], [291.90018, 19605134.0], [292.9035, 2509861.0], [293.89728, 4191456.0], [322.87485, 2923034.0], [323.86426, 1060358.0], [324.87192, 4496002.0], [325.88031, 1103428.0], [326.86893, 2946534.0], [328.86588, 924025.0], [357.84381, 29869508.0], [358.84717, 3866049.0], [359.84076, 57028544.0], [360.84412, 7236262.0], [361.83771, 44783812.0], [362.84116, 5676280.0], [363.83475, 18634246.0], [364.83789, 2427742.0], [365.8316, 4302496.0], [366.83496, 572278.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "JHJMZCXLJXRCHK-UHFFFAOYSA-N", "smiles": "ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.00728": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01508": "Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02293": "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-3H]+, Rule of HR True", "85.00725": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "97.00732": "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H", "99.0229": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98394": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "121.00717": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "130.94495": "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2", "132.98392": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "137.03851": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "140.90581": "Theoretical m/z 140.906558, Mass diff 0 (0 ppm), Formula C3Cl3", "142.94496": "Theoretical m/z 142.94553, Mass diff 0 (0 ppm), Formula C6HCl2", "147.02278": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98384": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "166.94475": "Theoretical m/z 166.94553, Mass diff 0 (0 ppm), Formula C8HCl2", "178.92156": "Theoretical m/z 178.922208, Mass diff 0 (0 ppm), Formula C6H2Cl3", "182.9994": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "216.96062": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "238.87964": "Theoretical m/z 238.875564, Mass diff -0.005 (0 ppm), Formula C5H4Cl5", "250.87978": "Theoretical m/z 250.875564, Mass diff -0.005 (0 ppm), Formula C6H4Cl5", "286.89822": "Theoretical m/z 286.89834, Mass diff 0 (0.42 ppm), SMILES *C=1C(*)=C(C(Cl)=C(Cl)C1Cl)C2=CC=CC(Cl)=C2, Annotation [C12H6Cl4-3H]+, Rule of HR True", "322.87491": "Theoretical m/z 322.875019, Mass diff 0 (0.34 ppm), SMILES *C=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1C2=CC=CC(Cl)=C2, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84369": "Theoretical m/z 357.843873, Mass diff 0 (0.51 ppm), SMILES ClC=1C=CC=C(C1)C2=C(Cl)C(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "104", "compound_name": "2,3,3',4,5,6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2357.8, "precursor_mz": 357.84369, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.00728, 251454.0], [74.01508, 366070.0], [75.02293, 367961.0], [83.97616, 294491.0], [85.00725, 418892.0], [91.49953, 283128.0], [97.00732, 392521.0], [98.01509, 281507.0], [99.0229, 311640.0], [107.97608, 369111.0], [108.98394, 2181578.0], [109.48558, 387763.0], [109.98245, 1440639.0], [117.93705, 337337.0], [119.9761, 662423.0], [121.00717, 360073.0], [122.01502, 771255.0], [125.96442, 1266073.0], [126.4661, 469269.0], [126.96294, 1219177.0], [127.46696, 284794.0], [127.96144, 370956.0], [130.94495, 291081.0], [131.97609, 1442170.0], [132.98392, 280461.0], [133.97316, 427863.0], [137.03851, 291538.0], [140.90581, 244690.0], [141.93709, 752446.0], [142.94496, 411002.0], [143.95274, 3565736.0], [144.45436, 410113.0], [144.95126, 3051477.0], [145.4529, 489107.0], [145.94975, 2040617.0], [146.01498, 660408.0], [146.94827, 302051.0], [147.02278, 1216762.0], [148.03061, 1193733.0], [155.976, 686115.0], [156.98384, 241009.0], [160.9332, 479063.0], [161.43729, 318829.0], [161.93172, 885015.0], [162.43593, 434564.0], [162.93028, 514086.0], [163.43434, 281251.0], [165.937, 240996.0], [166.94475, 296857.0], [178.92156, 572332.0], [179.92006, 424405.0], [180.91855, 279969.0], [181.99159, 636678.0], [182.9994, 1461336.0], [183.98869, 498377.0], [184.99644, 448225.0], [193.96831, 312512.0], [201.91365, 313873.0], [216.96062, 658632.0], [217.96834, 8389829.0], [218.95766, 336845.0], [218.97162, 1529098.0], [219.96535, 5302854.0], [220.96874, 812624.0], [221.96239, 939484.0], [225.91354, 407466.0], [227.91072, 344461.0], [238.87964, 396996.0], [250.87978, 263145.0], [251.92937, 1710636.0], [252.93752, 1529643.0], [253.92641, 1861917.0], [254.93452, 1343625.0], [255.92345, 771049.0], [256.93155, 451566.0], [263.8877, 253133.0], [273.84851, 239282.0], [286.89822, 293085.0], [287.90607, 15321887.0], [288.90939, 2391700.0], [289.90305, 19137548.0], [290.9064, 2805571.0], [291.90012, 8967636.0], [292.90341, 1243676.0], [293.89719, 1968694.0], [294.90045, 260167.0], [321.86688, 456940.0], [322.87491, 830664.0], [323.86408, 1063280.0], [324.87186, 1337288.0], [325.87997, 909981.0], [326.8689, 909766.0], [327.87738, 399537.0], [328.86572, 300288.0], [357.84369, 12992713.0], [358.84708, 1856743.0], [359.84064, 23564186.0], [360.84399, 3399987.0], [361.83758, 18467184.0], [362.841, 2580178.0], [363.8346, 7369355.0], [364.83792, 1125528.0], [365.83151, 1612944.0], [366.83478, 258171.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "HAZQOLYHFUUJJN-UHFFFAOYSA-N", "smiles": "ClC1=CC=C(Cl)C(=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.00728": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.0151": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00728": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "97.00726": "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H", "99.02293": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.984": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "121.00717": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "123.0229": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98395": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.02284": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98384": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "178.92152": "Theoretical m/z 178.921665, Mass diff 0 (0.81 ppm), SMILES *C=1C(Cl)=CC=C(Cl)C1Cl, Annotation [C6H3Cl3-H]+, Rule of HR True", "180.96042": "Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2", "182.9994": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "204.96062": "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2", "216.96068": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "252.93761": "Theoretical m/z 252.937858, Mass diff 0 (0 ppm), Formula C12H4Cl3", "322.87488": "Theoretical m/z 322.875019, Mass diff 0 (0.43 ppm), SMILES *C1=CC=C(Cl)C(=C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84381": "Theoretical m/z 357.843873, Mass diff 0 (0.18 ppm), SMILES ClC1=CC=C(Cl)C(=C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "97", "compound_name": "2,3,3',4',5',6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2356.1, "precursor_mz": 357.84381, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.00728, 2001439.0], [73.5112, 888113.0], [74.0151, 1842665.0], [83.97616, 1526535.0], [85.00728, 1628015.0], [86.01511, 1366227.0], [90.49174, 1248544.0], [90.99564, 830658.0], [91.49023, 894521.0], [97.00726, 917867.0], [98.01511, 3617165.0], [99.02293, 870585.0], [107.9761, 2254180.0], [108.48005, 1358138.0], [108.984, 7655590.0], [109.4786, 1433628.0], [109.98252, 5312850.0], [110.981, 1364056.0], [119.97611, 1175901.0], [121.00717, 1206170.0], [122.01506, 3341147.0], [123.0229, 1207866.0], [125.96448, 4264626.0], [126.963, 3894158.0], [127.96148, 1312804.0], [131.97615, 2122677.0], [132.98395, 2094210.0], [133.97311, 1194141.0], [134.981, 1058660.0], [143.95281, 9675491.0], [144.45444, 1069360.0], [144.95131, 12390048.0], [145.45296, 1478164.0], [145.9498, 9017158.0], [146.01502, 3783948.0], [146.94832, 1226440.0], [147.02284, 4203972.0], [148.03068, 2326924.0], [155.97601, 847179.0], [156.98384, 888677.0], [157.99176, 1209532.0], [160.9332, 1034838.0], [161.43747, 884724.0], [161.93181, 1728172.0], [162.4357, 1288316.0], [162.93034, 1094655.0], [163.43446, 823267.0], [168.9418, 1008663.0], [178.92152, 917980.0], [179.92004, 2443621.0], [180.91858, 3005291.0], [180.96042, 1552710.0], [181.9171, 899890.0], [181.99164, 4571687.0], [182.9994, 5260609.0], [183.98871, 1973912.0], [184.99644, 1452372.0], [204.96062, 874804.0], [205.92647, 841973.0], [215.95279, 1051354.0], [216.96068, 2733484.0], [217.9684, 22377460.0], [218.95779, 1576934.0], [218.97174, 4294898.0], [219.96542, 14193202.0], [220.96875, 2031920.0], [221.96251, 2304943.0], [227.92946, 916763.0], [229.9265, 891234.0], [251.92946, 5269947.0], [252.93761, 5308805.0], [253.92647, 5806923.0], [254.93456, 5061928.0], [255.92364, 2290014.0], [256.93173, 1722982.0], [287.90616, 45088884.0], [288.90945, 6196442.0], [289.90314, 59052752.0], [290.90646, 7574166.0], [291.90018, 28169676.0], [292.90353, 3448884.0], [293.89725, 5903061.0], [322.87488, 3360516.0], [323.86414, 1393039.0], [324.87201, 5498215.0], [325.88, 1072410.0], [326.86902, 3467760.0], [328.86612, 1026676.0], [357.84381, 42607844.0], [358.84717, 5473458.0], [359.84076, 82236640.0], [360.84412, 9960571.0], [361.83771, 65406020.0], [362.8411, 8307757.0], [363.83472, 27444266.0], [364.83804, 3473612.0], [365.83157, 6450292.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "ZAGRQXMWMRUYRB-UHFFFAOYSA-N", "smiles": "ClC1=CC=C(C=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.00726": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01509": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00727": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "108.98396": "Theoretical m/z 108.983957, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C(Cl)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "132.98395": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.02278": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98393": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "180.98372": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "182.9994": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "216.96062": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "357.84372": "Theoretical m/z 357.843873, Mass diff 0 (0.43 ppm), SMILES ClC=1C=CC(=CC1Cl)C2=C(Cl)C(Cl)=CC(Cl)=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "64", "compound_name": "2,3,3',4',5,6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2360.8, "precursor_mz": 357.84372, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.00726, 154588.0], [73.51115, 91322.0], [74.01509, 134361.0], [83.97617, 98881.0], [85.00727, 170146.0], [86.01511, 102755.0], [90.49174, 89333.0], [98.01509, 225434.0], [107.9761, 167810.0], [108.98396, 759054.0], [109.47864, 122336.0], [109.98246, 518143.0], [110.98093, 103489.0], [122.01506, 144111.0], [125.96446, 384918.0], [126.96297, 218407.0], [127.9615, 97388.0], [132.98395, 173538.0], [133.97313, 114920.0], [134.98091, 80850.0], [143.95276, 815390.0], [144.95126, 946592.0], [145.45296, 135219.0], [145.94977, 711756.0], [146.01497, 302571.0], [146.94824, 145203.0], [147.02278, 427874.0], [148.03062, 155194.0], [155.976, 94804.0], [156.98393, 95909.0], [161.93175, 198254.0], [179.92004, 163013.0], [180.91862, 247130.0], [180.98372, 123165.0], [181.99158, 243818.0], [182.9994, 485271.0], [215.95264, 95630.0], [216.96062, 199742.0], [217.96837, 1874667.0], [219.96538, 1460507.0], [221.96242, 234049.0], [227.92929, 97301.0], [251.9294, 481983.0], [252.93759, 283269.0], [253.92644, 248543.0], [254.93457, 392285.0], [255.9236, 147868.0], [256.93167, 91341.0], [287.9061, 4360092.0], [289.90308, 5085083.0], [291.90015, 2231100.0], [292.90344, 100469.0], [293.89719, 614535.0], [324.87192, 131577.0], [326.86899, 86336.0], [357.84372, 3741015.0], [358.84705, 137305.0], [359.8407, 7998616.0], [360.84406, 219766.0], [361.83765, 6181728.0], [362.84106, 418871.0], [363.83469, 2647986.0], [364.83792, 132998.0], [365.8316, 613472.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H3Cl7", "inchikey": "SSTJUBQGYXNFFP-UHFFFAOYSA-N", "smiles": "ClC1=CC(=CC(Cl)=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.00729": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "85.00726": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01504": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "97.00728": "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H", "108.98396": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "109.00729": "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H", "121.0073": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "130.94495": "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2", "132.98389": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "142.94493": "Theoretical m/z 142.944986, Mass diff 0 (0.39 ppm), SMILES *C=1C=C(*)C(Cl)=C(Cl)C1, Annotation [C6H4Cl2-3H]+, Rule of HR True", "145.00717": "Theoretical m/z 145.007825, Mass diff 0 (0 ppm), Formula C12H", "147.02275": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98392": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "166.9449": "Theoretical m/z 166.94553, Mass diff 0 (0 ppm), Formula C8HCl2", "180.98372": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "216.96065": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "250.92168": "Theoretical m/z 250.922208, Mass diff 0 (0 ppm), Formula C12H2Cl3", "286.89853": "Theoretical m/z 286.898886, Mass diff 0 (0 ppm), Formula C12H3Cl4", "356.83582": "Theoretical m/z 356.836048, Mass diff 0 (0.64 ppm), SMILES *C1=CC(=CC(Cl)=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True", "391.8049": "Theoretical m/z 391.804902, Mass diff 0 (0 ppm), SMILES ClC=1C=C(Cl)C(Cl)=C(C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H3Cl7]+, Rule of HR False"}, "num_peaks": "111", "compound_name": "2,3,3',4',5,5',6-Heptachlorobiphenyl", "retention_time": null, "retention_index": 2504.6, "precursor_mz": 391.8049, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.00729, 686542.0], [83.97612, 850771.0], [85.00726, 799356.0], [86.01504, 566243.0], [89.98778, 744837.0], [90.49172, 869000.0], [90.99555, 556373.0], [95.9761, 396846.0], [97.00728, 396039.0], [98.01509, 1184580.0], [107.4722, 377646.0], [107.97611, 1843994.0], [108.48001, 947860.0], [108.98396, 967585.0], [109.00729, 1650626.0], [109.47855, 465996.0], [109.97317, 377732.0], [119.97607, 965078.0], [121.0073, 645557.0], [122.01503, 1032812.0], [125.4605, 481384.0], [125.96442, 2729466.0], [126.45908, 832848.0], [126.96295, 3234580.0], [127.46458, 577505.0], [127.96147, 1035292.0], [130.94495, 446993.0], [131.97609, 1901284.0], [132.98389, 810102.0], [133.9731, 832827.0], [142.94493, 2009310.0], [143.94344, 3052032.0], [143.97606, 912445.0], [144.94199, 1849272.0], [145.00717, 602062.0], [146.01498, 2816083.0], [147.02275, 992037.0], [155.97592, 643607.0], [156.98392, 515365.0], [160.93323, 4261446.0], [161.43488, 527440.0], [161.93172, 5616810.0], [162.93024, 4427104.0], [163.43192, 385800.0], [163.92874, 1136300.0], [166.9449, 477973.0], [167.97598, 532801.0], [168.94173, 491041.0], [177.9138, 520576.0], [178.91214, 776584.0], [179.41621, 717685.0], [179.91071, 748976.0], [179.97597, 1560750.0], [180.41482, 687004.0], [180.90932, 467136.0], [180.98372, 739782.0], [181.99158, 2960392.0], [182.99484, 582080.0], [183.98863, 664792.0], [191.95254, 463413.0], [195.90207, 515974.0], [196.90053, 1237884.0], [197.89908, 1155779.0], [198.89745, 626518.0], [215.9527, 2484207.0], [216.96065, 2488143.0], [217.94972, 1323736.0], [218.95773, 1026709.0], [219.94688, 524760.0], [227.9294, 381561.0], [250.92168, 860071.0], [251.92937, 11578834.0], [252.93257, 1989226.0], [253.92639, 11297232.0], [254.92964, 1216110.0], [255.92346, 3549350.0], [256.92673, 384236.0], [257.9205, 422028.0], [263.88754, 408944.0], [285.89041, 1803433.0], [286.89853, 2707007.0], [287.88751, 2580656.0], [288.89554, 3512341.0], [289.88452, 658130.0], [290.89258, 1751022.0], [291.88159, 554055.0], [292.8895, 424499.0], [321.86694, 17859912.0], [322.87021, 1279525.0], [323.86392, 30706872.0], [324.86725, 930191.0], [325.86093, 19753512.0], [326.8642, 1665235.0], [327.858, 6149699.0], [329.8551, 1037769.0], [356.83582, 1109290.0], [357.84363, 755315.0], [358.83286, 2486036.0], [360.83002, 2171418.0], [361.83694, 707133.0], [362.82703, 994409.0], [391.8049, 14021705.0], [392.80823, 2225136.0], [393.8017, 37165104.0], [395.79868, 35567436.0], [396.80209, 2538994.0], [397.79565, 18712486.0], [398.79907, 1073375.0], [399.79269, 5893396.0], [400.79611, 756458.0], [401.78964, 1083357.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H24O3", "inchikey": "SMKRKQBMYOFFMU-UHFFFAOYSA-N", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"76.03073": "Theoretical m/z 76.03075, Mass diff 0 (0.27 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-4H]+, Rule of HR False", "77.03854": "Theoretical m/z 77.038575, Mass diff 0 (0.46 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-3H]+, Rule of HR True", "78.0464": "Theoretical m/z 78.046401, Mass diff 0 (0.01 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-2H]+, Rule of HR False", "79.05421": "Theoretical m/z 79.054226, Mass diff 0 (0.2 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-H]+, Rule of HR True", "81.06987": "Theoretical m/z 81.069878, Mass diff 0 (-0.09 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05422": "Theoretical m/z 91.054223, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-3H]+, Rule of HR True", "92.06198": "Theoretical m/z 92.062048, Mass diff 0 (0.74 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-2H]+, Rule of HR False", "93.06988": "Theoretical m/z 93.069873, Mass diff 0 (0.07 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-H]+, Rule of HR True", "94.04131": "Theoretical m/z 94.041313, Mass diff 0 (-0.03 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08552": "Theoretical m/z 95.085524, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10+H]+, Rule of HR True", "102.04638": "Theoretical m/z 102.046404, Mass diff 0 (0.23 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-6H]+, Rule of HR False", "103.05421": "Theoretical m/z 103.054229, Mass diff 0 (0.18 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-5H]+, Rule of HR True", "104.06206": "Theoretical m/z 104.062054, Mass diff 0 (0.06 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-4H]+, Rule of HR False", "105.06987": "Theoretical m/z 105.069879, Mass diff 0 (0.08 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-3H]+, Rule of HR True", "106.07764": "Theoretical m/z 106.077704, Mass diff 0 (0.6 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-2H]+, Rule of HR False", "107.08547": "Theoretical m/z 107.085529, Mass diff 0 (0.55 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-H]+, Rule of HR True", "108.09332": "Theoretical m/z 108.09335, Mass diff 0 (0.27 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-4H]+, Rule of HR False", "109.1012": "Theoretical m/z 109.101175, Mass diff 0 (0.23 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05417": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.08539": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.10109": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11674": "Theoretical m/z 123.116825, Mass diff 0 (0.69 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "125.0961": "Theoretical m/z 125.09609, Mass diff 0 (0.08 ppm), SMILES *OC(C(=C(*)CC#C)C)C*, Annotation [C8H12O+H]+, Rule of HR True", "128.06197": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "131.08553": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "132.05704": "Theoretical m/z 132.056967, Mass diff 0 (0.55 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-2H]+, Rule of HR False", "133.06474": "Theoretical m/z 133.064792, Mass diff 0 (0.39 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-H]+, Rule of HR True", "134.07254": "Theoretical m/z 134.072617, Mass diff 0 (0.58 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O]+, Rule of HR False", "135.08041": "Theoretical m/z 135.080442, Mass diff 0 (0.24 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O+H]+, Rule of HR True", "141.06972": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.09091": "Theoretical m/z 153.091001, Mass diff 0 (0.6 ppm), SMILES *C(=O)OC(C(=C(*)CC#C)C)C*, Annotation [C9H12O2+H]+, Rule of HR True", "183.08006": "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O"}, "num_peaks": "55", "compound_name": "cis-Prallethrin", "retention_time": null, "retention_index": 2097.0, "precursor_mz": 286.00912, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.0468, 3485.0], [76.03073, 1644.0], [77.03854, 32650.0], [78.0464, 7447.0], [78.91778, 2961.0], [79.05421, 56670.0], [80.05754, 4737.0], [80.91573, 2058.0], [81.06987, 117038.0], [82.07319, 7959.0], [91.05422, 23102.0], [92.06198, 2986.0], [93.06988, 14246.0], [94.04131, 2323.0], [95.08552, 28791.0], [102.04638, 1524.0], [103.05421, 25609.0], [104.06206, 3414.0], [105.06987, 34198.0], [106.07764, 5773.0], [107.08547, 6811.0], [108.09332, 1405.0], [109.1012, 2065.0], [115.05417, 4875.0], [119.08539, 3852.0], [121.10109, 9429.0], [123.11674, 131100.0], [124.12013, 13878.0], [125.0961, 2212.0], [128.06197, 3102.0], [131.08553, 2737.0], [132.05704, 3447.0], [133.06474, 6882.0], [134.07254, 7743.0], [135.08041, 1973.0], [141.06972, 2602.0], [147.06545, 2056.0], [151.024, 3887.0], [152.06171, 2474.0], [153.0033, 2716.0], [153.09091, 9960.0], [155.08537, 1426.0], [168.11444, 4821.0], [183.08006, 1611.0], [192.98, 1683.0], [193.04964, 3039.0], [208.03142, 1634.0], [209.01143, 4096.0], [221.08415, 2379.0], [265.01968, 1850.0], [281.05096, 1431.0], [361.02612, 1588.0], [401.05399, 2560.0], [415.10605, 1637.0], [549.16034, 1658.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H24O3", "inchikey": "SMKRKQBMYOFFMU-UHFFFAOYSA-N", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03857": "Theoretical m/z 77.038575, Mass diff 0 (0.07 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-3H]+, Rule of HR True", "78.04642": "Theoretical m/z 78.046401, Mass diff 0 (0.25 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-2H]+, Rule of HR False", "79.05423": "Theoretical m/z 79.054226, Mass diff 0 (0.06 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-H]+, Rule of HR True", "81.06989": "Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08548": "Theoretical m/z 83.085529, Mass diff 0 (0.59 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True", "89.03858": "Theoretical m/z 89.038573, Mass diff 0 (0.08 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-5H]+, Rule of HR True", "91.05425": "Theoretical m/z 91.054223, Mass diff 0 (0.29 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-3H]+, Rule of HR True", "92.06204": "Theoretical m/z 92.062048, Mass diff 0 (0.09 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-2H]+, Rule of HR False", "93.06992": "Theoretical m/z 93.069873, Mass diff 0 (0.5 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-H]+, Rule of HR True", "95.08554": "Theoretical m/z 95.085524, Mass diff 0 (0.17 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10+H]+, Rule of HR True", "96.0933": "Theoretical m/z 96.093352, Mass diff 0 (0.54 ppm), SMILES *C(C=C(C)C)C(*)(*)C, Annotation [C7H14-2H]+, Rule of HR False", "103.05423": "Theoretical m/z 103.054229, Mass diff 0 (0.01 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-5H]+, Rule of HR True", "104.06204": "Theoretical m/z 104.062054, Mass diff 0 (0.13 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-4H]+, Rule of HR False", "105.0699": "Theoretical m/z 105.069879, Mass diff 0 (0.2 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-3H]+, Rule of HR True", "107.0855": "Theoretical m/z 107.085529, Mass diff 0 (0.27 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-H]+, Rule of HR True", "108.09332": "Theoretical m/z 108.09335, Mass diff 0 (0.27 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-4H]+, Rule of HR False", "109.10122": "Theoretical m/z 109.101175, Mass diff 0 (0.42 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.10115": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11678": "Theoretical m/z 123.116825, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "125.05972": "Theoretical m/z 125.059703, Mass diff 0 (0.13 ppm), SMILES *OC1C(=C(C(=O)C1)C*)C, Annotation [C7H10O2-H]+, Rule of HR True", "125.13243": "Theoretical m/z 125.132475, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16+H]+, Rule of HR True", "128.06198": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06984": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08556": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "132.05708": "Theoretical m/z 132.056967, Mass diff 0 (0.85 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-2H]+, Rule of HR False", "133.06479": "Theoretical m/z 133.064792, Mass diff 0 (0.02 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-H]+, Rule of HR True", "134.07256": "Theoretical m/z 134.072617, Mass diff 0 (0.43 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O]+, Rule of HR False", "135.1167": "Theoretical m/z 135.116821, Mass diff 0 (-0.9 ppm), SMILES C\\C=C\\C=C1\\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True", "145.06476": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "153.09096": "Theoretical m/z 153.091001, Mass diff 0 (0.27 ppm), SMILES *C(=O)OC(C(=C(*)CC#C)C)C*, Annotation [C9H12O2+H]+, Rule of HR True"}, "num_peaks": "64", "compound_name": "trans-Prallethrin", "retention_time": null, "retention_index": 2102.2, "precursor_mz": 299.06155, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03857, 29518.0], [78.04642, 7631.0], [78.91779, 1802.0], [79.05423, 56765.0], [81.06989, 100583.0], [82.07321, 7537.0], [83.08548, 2844.0], [89.03858, 1418.0], [91.05425, 21011.0], [92.06204, 1650.0], [93.06992, 10489.0], [93.94123, 1736.0], [95.08554, 30522.0], [96.0933, 1893.0], [103.05423, 21984.0], [104.06204, 3310.0], [105.0699, 26431.0], [106.07321, 5806.0], [107.0855, 5804.0], [108.09332, 1848.0], [109.10122, 5441.0], [115.05421, 1417.0], [118.07763, 1419.0], [119.08559, 2463.0], [121.10115, 10034.0], [123.11678, 115400.0], [124.12021, 14638.0], [125.05972, 2925.0], [125.13243, 1409.0], [128.06198, 1960.0], [129.06984, 1221.0], [131.08556, 1872.0], [132.05708, 3865.0], [133.01358, 1281.0], [133.06479, 7864.0], [134.07256, 7547.0], [135.1167, 1294.0], [138.98785, 1304.0], [145.06476, 1588.0], [149.04478, 2719.0], [150.04439, 1243.0], [151.02402, 1378.0], [151.04156, 1492.0], [153.09096, 6850.0], [154.09404, 1629.0], [155.08533, 1206.0], [167.05531, 1414.0], [168.11443, 4174.0], [173.94962, 1526.0], [194.99611, 1534.0], [211.06036, 3222.0], [221.08429, 2537.0], [227.02205, 2978.0], [229.00137, 1221.0], [239.09489, 2157.0], [281.05093, 2444.0], [283.0304, 7340.0], [295.10284, 1200.0], [299.06155, 2721.0], [327.03543, 2045.0], [341.0874, 3375.0], [360.02823, 1600.0], [387.00201, 1986.0], [490.1243, 1179.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H26O3", "inchikey": "VEMKTZHHVJILDY-WOJBJXKFSA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"70.07769": "Theoretical m/z 70.077698, Mass diff 0 (0.12 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10]+, Rule of HR False", "71.08552": "Theoretical m/z 71.085524, Mass diff 0 (0.05 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10+H]+, Rule of HR True", "77.03856": "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04642": "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05422": "Theoretical m/z 79.054228, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06203": "Theoretical m/z 80.062054, Mass diff 0 (0.3 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-4H]+, Rule of HR False", "81.06989": "Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.0855": "Theoretical m/z 83.085529, Mass diff 0 (0.35 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.09337": "Theoretical m/z 84.093354, Mass diff 0 (0.19 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12]+, Rule of HR False", "85.10119": "Theoretical m/z 85.101179, Mass diff 0 (0.13 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12+H]+, Rule of HR True", "89.03863": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05424": "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "92.06204": "Theoretical m/z 92.062051, Mass diff 0 (0.12 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8]+, Rule of HR False", "93.06994": "Theoretical m/z 93.069876, Mass diff 0 (0.69 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8+H]+, Rule of HR True", "95.08553": "Theoretical m/z 95.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "96.0934": "Theoretical m/z 96.093352, Mass diff 0 (0.5 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-2H]+, Rule of HR False", "97.10121": "Theoretical m/z 97.101177, Mass diff 0 (0.34 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True", "99.11684": "Theoretical m/z 99.116827, Mass diff 0 (0.13 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14+H]+, Rule of HR True", "102.0464": "Theoretical m/z 102.046398, Mass diff 0 (0.02 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-4H]+, Rule of HR False", "103.05421": "Theoretical m/z 103.054223, Mass diff 0 (0.13 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-3H]+, Rule of HR True", "105.06991": "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-H]+, Rule of HR True", "107.0855": "Theoretical m/z 107.085527, Mass diff 0 (0.25 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.10118": "Theoretical m/z 109.101175, Mass diff 0 (0.05 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "111.11683": "Theoretical m/z 111.116825, Mass diff 0 (0.05 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-H]+, Rule of HR True", "113.13242": "Theoretical m/z 113.132475, Mass diff 0 (0.48 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16+H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054223, Mass diff 0 (0.03 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-3H]+, Rule of HR True", "117.06983": "Theoretical m/z 117.069873, Mass diff 0 (0.37 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-H]+, Rule of HR True", "121.06471": "Theoretical m/z 121.064792, Mass diff 0 (0.68 ppm), SMILES *OC(*)(*)CC=1C=CC=CC1, Annotation [C8H10O-H]+, Rule of HR True", "123.11678": "Theoretical m/z 123.116825, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "125.13243": "Theoretical m/z 125.132475, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16+H]+, Rule of HR True", "127.05419": "Theoretical m/z 127.054229, Mass diff 0 (0.31 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-5H]+, Rule of HR True", "127.14809": "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19", "128.06203": "Theoretical m/z 128.062054, Mass diff 0 (0.19 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-4H]+, Rule of HR False", "129.06982": "Theoretical m/z 129.069879, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-3H]+, Rule of HR True", "139.05428": "Theoretical m/z 139.054229, Mass diff 0 (0.37 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-5H]+, Rule of HR True", "141.06978": "Theoretical m/z 141.069879, Mass diff 0 (0.7 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-3H]+, Rule of HR True", "143.08548": "Theoretical m/z 143.085529, Mass diff 0 (0.34 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-H]+, Rule of HR True", "145.0648": "Theoretical m/z 145.064798, Mass diff 0 (0.02 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True", "146.07256": "Theoretical m/z 146.072623, Mass diff 0 (0.43 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-2H]+, Rule of HR False", "153.06976": "Theoretical m/z 153.069869, Mass diff 0 (0.71 ppm), SMILES *C=C(C=C(*)CC=1C=CC=CC1)C*, Annotation [C12H14-5H]+, Rule of HR True", "157.06473": "Theoretical m/z 157.064792, Mass diff 0 (0.4 ppm), SMILES *C1=COC(=C1)CC=2C=CC=CC2, Annotation [C11H10O-H]+, Rule of HR True", "165.06975": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "171.08034": "Theoretical m/z 171.080448, Mass diff 0 (0.63 ppm), SMILES *CC1=COC(=C1)CC=2C=CC=CC2, Annotation [C12H12O-H]+, Rule of HR True", "279.17487": "Theoretical m/z 279.17489, Mass diff -0.001 (0 ppm), Formula C20H23O"}, "num_peaks": "74", "compound_name": "cis-Resmethrin", "retention_time": null, "retention_index": 2394.5, "precursor_mz": 338.18805, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[70.07769, 3510.0], [71.08552, 21197.0], [73.04678, 4767.0], [77.03856, 8628.0], [78.04642, 5465.0], [79.05422, 23285.0], [80.06203, 1944.0], [80.91578, 1887.0], [81.06989, 96153.0], [82.0732, 7502.0], [83.0855, 23717.0], [84.09337, 2735.0], [85.10119, 24189.0], [86.10468, 2479.0], [89.03863, 2639.0], [91.05424, 36454.0], [92.06204, 4145.0], [93.06994, 8173.0], [95.08553, 26969.0], [96.0934, 2220.0], [97.10121, 4761.0], [99.11684, 4921.0], [102.0464, 3306.0], [103.05421, 3584.0], [105.06991, 6015.0], [107.0855, 7005.0], [109.10118, 7318.0], [110.10897, 6989.0], [111.11683, 5002.0], [113.13242, 3659.0], [115.05422, 47963.0], [116.05765, 8746.0], [117.06983, 8991.0], [118.07777, 2249.0], [121.06471, 8312.0], [123.11678, 83964.0], [124.12018, 9484.0], [125.13243, 2098.0], [127.05419, 4706.0], [127.14809, 2727.0], [128.06203, 177502.0], [129.06982, 31044.0], [130.07781, 2865.0], [139.05428, 4981.0], [141.06978, 38413.0], [142.07774, 12383.0], [143.08548, 134305.0], [144.08881, 15731.0], [145.0648, 6924.0], [146.07256, 2016.0], [151.02396, 2692.0], [152.06186, 2647.0], [153.06976, 4249.0], [155.06021, 13523.0], [157.06473, 5177.0], [165.06975, 1897.0], [166.07332, 3661.0], [170.07254, 5459.0], [171.08034, 39488.0], [172.08814, 23004.0], [184.0881, 2283.0], [191.00064, 5279.0], [207.03218, 3478.0], [210.01092, 2131.0], [223.06355, 3839.0], [239.09477, 5068.0], [268.97839, 1807.0], [279.17487, 3177.0], [281.05112, 4049.0], [285.0094, 2923.0], [285.07959, 2107.0], [299.06152, 4915.0], [355.06982, 4485.0], [359.02862, 3360.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H26O3", "inchikey": "VEMKTZHHVJILDY-VQTJNVASSA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"76.03077": "Theoretical m/z 76.030753, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04644": "Theoretical m/z 78.046403, Mass diff 0 (0.48 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05426": "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.04916": "Theoretical m/z 83.049139, Mass diff 0 (0.25 ppm), SMILES *C1=COC(=C1)C*, Annotation [C5H6O+H]+, Rule of HR True", "89.03862": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05428": "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "92.06211": "Theoretical m/z 92.062051, Mass diff 0 (0.65 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8]+, Rule of HR False", "93.06996": "Theoretical m/z 93.069876, Mass diff 0 (0.91 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8+H]+, Rule of HR True", "94.04138": "Theoretical m/z 94.041313, Mass diff 0 (0.71 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08557": "Theoretical m/z 95.085527, Mass diff 0 (0.45 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "102.04643": "Theoretical m/z 102.046398, Mass diff 0 (0.31 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-4H]+, Rule of HR False", "103.05426": "Theoretical m/z 103.054223, Mass diff 0 (0.36 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-3H]+, Rule of HR True", "104.06209": "Theoretical m/z 104.062048, Mass diff 0 (0.4 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-2H]+, Rule of HR False", "105.06993": "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-H]+, Rule of HR True", "107.08557": "Theoretical m/z 107.085527, Mass diff 0 (0.4 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.10123": "Theoretical m/z 109.101175, Mass diff 0 (0.51 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05426": "Theoretical m/z 115.054223, Mass diff 0 (0.32 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-3H]+, Rule of HR True", "117.06988": "Theoretical m/z 117.069873, Mass diff 0 (0.06 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-H]+, Rule of HR True", "119.08554": "Theoretical m/z 119.085524, Mass diff 0 (0.14 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10+H]+, Rule of HR True", "121.06481": "Theoretical m/z 121.064792, Mass diff 0 (0.15 ppm), SMILES *OC(*)(*)CC=1C=CC=CC1, Annotation [C8H10O-H]+, Rule of HR True", "121.10121": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11682": "Theoretical m/z 123.116825, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "127.05415": "Theoretical m/z 127.054229, Mass diff 0 (0.62 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-5H]+, Rule of HR True", "128.06206": "Theoretical m/z 128.062054, Mass diff 0 (0.05 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-4H]+, Rule of HR False", "139.05429": "Theoretical m/z 139.054229, Mass diff 0 (0.44 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-5H]+, Rule of HR True", "141.06987": "Theoretical m/z 141.069879, Mass diff 0 (0.06 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-3H]+, Rule of HR True", "143.08553": "Theoretical m/z 143.085529, Mass diff 0 (0.01 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-H]+, Rule of HR True", "145.06479": "Theoretical m/z 145.064798, Mass diff 0 (0.05 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True", "146.07268": "Theoretical m/z 146.072623, Mass diff 0 (0.39 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-2H]+, Rule of HR False", "147.08026": "Theoretical m/z 147.080448, Mass diff 0 (1.28 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-H]+, Rule of HR True", "151.11166": "Theoretical m/z 151.111744, Mass diff 0 (0.55 ppm), SMILES *C(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O-H]+, Rule of HR True", "153.06979": "Theoretical m/z 153.069869, Mass diff 0 (0.52 ppm), SMILES *C=C(C=C(*)CC=1C=CC=CC1)C*, Annotation [C12H14-5H]+, Rule of HR True", "157.06483": "Theoretical m/z 157.064792, Mass diff 0 (0.24 ppm), SMILES *C1=COC(=C1)CC=2C=CC=CC2, Annotation [C11H10O-H]+, Rule of HR True", "161.05974": "Theoretical m/z 161.059712, Mass diff 0 (0.17 ppm), SMILES *C=C(*)COC(=O)C(*)C(*)C=C(C)C, Annotation [C10H16O2-7H]+, Rule of HR True", "166.09874": "Theoretical m/z 166.098837, Mass diff 0 (0.59 ppm), SMILES *OC(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O2-2H]+, Rule of HR False", "171.08035": "Theoretical m/z 171.080448, Mass diff 0 (0.57 ppm), SMILES *CC1=COC(=C1)CC=2C=CC=CC2, Annotation [C12H12O-H]+, Rule of HR True", "203.14313": "Theoretical m/z 203.14359, Mass diff 0 (0 ppm), Formula C14H19O", "279.17438": "Theoretical m/z 279.17489, Mass diff 0 (0 ppm), Formula C20H23O", "323.16406": "Theoretical m/z 323.164173, Mass diff 0 (0.35 ppm), SMILES *C(=CC1C(C(=O)OCC2=COC(=C2)CC=3C=CC=CC3)C1(C)C)C, Annotation [C21H24O3-H]+, Rule of HR True"}, "num_peaks": "59", "compound_name": "trans-Resmethrin", "retention_time": null, "retention_index": 2407.6, "precursor_mz": 326.96612, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[76.03077, 6235.0], [77.0386, 12240.0], [78.04644, 15050.0], [79.05426, 82590.0], [80.05761, 11321.0], [81.06992, 335579.0], [82.07323, 21731.0], [83.04916, 29385.0], [89.03862, 15634.0], [91.05428, 124019.0], [92.06211, 14026.0], [93.06996, 23327.0], [94.04138, 10329.0], [95.08557, 69865.0], [102.04643, 12473.0], [103.05426, 8861.0], [104.06209, 7170.0], [105.06993, 16792.0], [107.08557, 19992.0], [109.10123, 7041.0], [110.10907, 13938.0], [115.05426, 157655.0], [116.05762, 25247.0], [117.06988, 27691.0], [119.08554, 11783.0], [121.06481, 8628.0], [121.10121, 29752.0], [123.11682, 327467.0], [124.12019, 31329.0], [126.0463, 7522.0], [127.05415, 17997.0], [128.06206, 570465.0], [129.06545, 101824.0], [139.05429, 12926.0], [141.06987, 120877.0], [142.07777, 39941.0], [143.08553, 382121.0], [144.08888, 54648.0], [145.06479, 32280.0], [146.07268, 5936.0], [147.06563, 14518.0], [147.08026, 8246.0], [149.04482, 6220.0], [151.11166, 5992.0], [152.062, 14102.0], [153.06979, 5850.0], [155.06035, 34942.0], [157.06483, 17003.0], [161.05974, 5743.0], [166.09874, 14167.0], [170.07251, 10417.0], [171.08035, 112530.0], [172.08826, 62862.0], [203.14313, 10474.0], [207.03226, 8127.0], [239.09486, 13133.0], [279.17438, 14067.0], [285.00973, 6077.0], [323.16406, 7549.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H25NO4", "inchikey": "CXBMCYHAMVGWJQ-HUUCEWRRSA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"70.07772": "Theoretical m/z 70.077698, Mass diff 0 (0.31 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10]+, Rule of HR False", "77.03857": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05423": "Theoretical m/z 79.054223, Mass diff 0 (0.08 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-3H]+, Rule of HR True", "80.06206": "Theoretical m/z 80.062048, Mass diff 0 (0.14 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-2H]+, Rule of HR False", "82.07771": "Theoretical m/z 82.077698, Mass diff 0 (0.14 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10]+, Rule of HR False", "83.08552": "Theoretical m/z 83.085524, Mass diff 0 (0.04 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10+H]+, Rule of HR True", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06992": "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True", "95.08553": "Theoretical m/z 95.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "105.06993": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.04131": "Theoretical m/z 106.041317, Mass diff 0 (0.07 ppm), SMILES *C(=O)C1=C(*)CCCC1, Annotation [C7H10O-4H]+, Rule of HR False", "107.04915": "Theoretical m/z 107.049141, Mass diff 0 (0.08 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.05692": "Theoretical m/z 108.056967, Mass diff 0 (0.44 ppm), SMILES *C(=O)C1=C(*)CCCC1, Annotation [C7H10O-2H]+, Rule of HR False", "109.10126": "Theoretical m/z 109.101175, Mass diff 0 (0.78 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "121.06472": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.1168": "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "128.06204": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "135.04404": "Theoretical m/z 135.044061, Mass diff 0 (0.16 ppm), SMILES *C(=O)C1=C(C(*)=O)CCCC1, Annotation [C8H10O2-3H]+, Rule of HR True", "153.06984": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08527": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "164.07051": "Theoretical m/z 164.070606, Mass diff 0 (0.58 ppm), SMILES *CN1C(=O)C2=C(C1=O)CCCC2, Annotation [C9H11NO2-H]+, Rule of HR True", "183.08028": "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O", "225.11238": "Theoretical m/z 225.112684, Mass diff 0 (0 ppm), Formula C12H17O4", "282.05084": "Theoretical m/z 282.055503, Mass diff 0.004 (0 ppm), Formula C19H8NO2"}, "num_peaks": "41", "compound_name": "cis-Tetramethrin", "retention_time": null, "retention_index": 2448.8, "precursor_mz": 327.03519, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[70.07772, 3204.0], [77.03857, 16516.0], [78.91779, 3265.0], [79.05423, 3114.0], [80.06206, 11895.0], [80.91577, 6056.0], [82.07771, 7123.0], [83.08552, 6697.0], [91.05425, 15744.0], [93.06992, 14017.0], [93.94128, 3024.0], [95.08553, 9494.0], [105.06993, 12040.0], [106.04131, 2863.0], [107.04915, 18566.0], [108.05692, 11930.0], [109.10126, 5001.0], [121.06472, 7453.0], [123.1168, 10641.0], [128.06204, 3733.0], [135.04404, 32272.0], [153.06984, 2976.0], [155.08527, 4164.0], [164.07051, 278034.0], [165.07387, 29044.0], [167.05531, 3470.0], [183.08028, 15423.0], [211.00819, 4021.0], [211.06033, 5791.0], [225.04283, 13760.0], [225.11238, 4767.0], [226.04178, 4429.0], [227.0221, 5511.0], [229.00142, 4649.0], [239.09482, 2864.0], [265.01965, 3277.0], [266.99908, 6288.0], [281.05106, 3075.0], [282.05084, 3896.0], [359.02835, 3395.0], [360.02795, 3051.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H25NO4", "inchikey": "CXBMCYHAMVGWJQ-CABCVRRESA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.0386": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05426": "Theoretical m/z 79.054223, Mass diff 0 (0.46 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-3H]+, Rule of HR True", "80.06209": "Theoretical m/z 80.062048, Mass diff 0 (0.52 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-2H]+, Rule of HR False", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06995": "Theoretical m/z 93.069877, Mass diff 0 (0.79 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True", "94.04137": "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "105.06994": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04917": "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.05698": "Theoretical m/z 108.056967, Mass diff 0 (0.12 ppm), SMILES *C(=O)C1=C(*)CCCC1, Annotation [C7H10O-2H]+, Rule of HR False", "120.0808": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "121.10122": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11681": "Theoretical m/z 123.116825, Mass diff 0 (0.12 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "135.04407": "Theoretical m/z 135.044061, Mass diff 0 (0.07 ppm), SMILES *C(=O)C1=C(C(*)=O)CCCC1, Annotation [C8H10O2-3H]+, Rule of HR True", "136.0394": "Theoretical m/z 136.0393, Mass diff 0 (0.73 ppm), SMILES *C=1C(=O)N(*)C(=O)C1CCC*, Annotation [C7H9NO2-3H]+, Rule of HR True", "164.07054": "Theoretical m/z 164.070606, Mass diff 0 (0.4 ppm), SMILES *CN1C(=O)C2=C(C1=O)CCCC2, Annotation [C9H11NO2-H]+, Rule of HR True", "167.0855": "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"}, "num_peaks": "22", "compound_name": "trans-Tetramethrin", "retention_time": null, "retention_index": 2468.0, "precursor_mz": 327.03525, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.0386, 85960.0], [79.05426, 185780.0], [80.06209, 39322.0], [81.06992, 238572.0], [82.07327, 18511.0], [91.05428, 70720.0], [93.06995, 81922.0], [94.04137, 19517.0], [95.08556, 74522.0], [105.06994, 26822.0], [107.04917, 218032.0], [108.05698, 47704.0], [120.0808, 17837.0], [121.10122, 38092.0], [123.11681, 214163.0], [124.12022, 18323.0], [135.04407, 149140.0], [136.0394, 27262.0], [164.07054, 1199881.0], [165.07394, 163046.0], [167.0855, 14565.0], [182.10455, 14693.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H22ClF3O2", "inchikey": "OMFRMAHOUUJSGP-IRHGGOMRSA-N", "smiles": "CC1=C(C=CC=C1COC(=O)[C@@H]1[C@H](\\C=C(/Cl)C(F)(F)F)C1(C)C)C1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "91.05428": "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *C1=CC=CC(*)=C1C, Annotation [C7H8-H]+, Rule of HR True", "115.05423": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "127.03537": "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2", "139.05417": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.05103": "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2", "153.06981": "Theoretical m/z 153.069873, Mass diff 0 (0.41 ppm), SMILES *C1=CC=CC(C=2C=CC=CC2)=C1*, Annotation [C12H10-H]+, Rule of HR True", "165.06984": "Theoretical m/z 165.069879, Mass diff 0 (0.24 ppm), SMILES *C1=C(C=CC=C1C*)C=2C=CC=CC2, Annotation [C13H12-3H]+, Rule of HR True", "166.07752": "Theoretical m/z 166.077704, Mass diff 0 (1.11 ppm), SMILES *C1=CC=CC(C=2C=CC=CC2)=C1C, Annotation [C13H12-2H]+, Rule of HR False", "176.06198": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "178.07765": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.08542": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "181.10103": "Theoretical m/z 181.101169, Mass diff 0 (0.77 ppm), SMILES *CC1=CC=CC(C=2C=CC=CC2)=C1C, Annotation [C14H14-H]+, Rule of HR True"}, "num_peaks": "21", "compound_name": "Bifenthrin", "retention_time": null, "retention_index": 2464.2, "precursor_mz": 355.06982, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03857, 56682.0], [91.05428, 100368.0], [115.05423, 122107.0], [127.03537, 55190.0], [139.05417, 57087.0], [141.05103, 322726.0], [152.062, 292204.0], [153.06981, 394468.0], [154.07318, 73353.0], [164.062, 117682.0], [165.06984, 3238298.0], [166.07752, 3989494.0], [167.08099, 657728.0], [168.08434, 59478.0], [176.06198, 72465.0], [178.07765, 460872.0], [179.08542, 552822.0], [180.0932, 388519.0], [181.10103, 5209914.0], [182.10442, 725352.0], [183.10777, 59089.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H23NO3", "inchikey": "XQUXKZZNEFRCAW-UHFFFAOYSA-N", "smiles": "CC1(C)C(C(=O)OC(C#N)C2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"76.03074": "Theoretical m/z 76.030753, Mass diff 0 (0.17 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04642": "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.04913": "Theoretical m/z 83.049142, Mass diff 0 (0.15 ppm), SMILES *C(=O)C(*)C(*)(C)C, Annotation [C5H10O-3H]+, Rule of HR True", "84.09336": "Theoretical m/z 84.093352, Mass diff 0 (0.1 ppm), SMILES *C(C)(C)C(*)(C)C, Annotation [C6H14-2H]+, Rule of HR False", "88.03075": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06992": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04134": "Theoretical m/z 94.041313, Mass diff 0 (0.29 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08555": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "97.1012": "Theoretical m/z 97.101177, Mass diff 0 (0.24 ppm), SMILES *C1C(C)(C)C1(C)C, Annotation [C7H14-H]+, Rule of HR True", "103.04164": "Theoretical m/z 103.042199, Mass diff 0 (0 ppm), Formula C7H5N", "109.06481": "Theoretical m/z 109.06479, Mass diff 0 (0.18 ppm), SMILES *C(=O)C1C(*)(C)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True", "114.03384": "Theoretical m/z 114.033822, Mass diff 0 (0.15 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04945": "Theoretical m/z 116.049472, Mass diff 0 (0.19 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "123.0804": "Theoretical m/z 123.08099, Mass diff 0 (0 ppm), Formula C8H11O", "125.09609": "Theoretical m/z 125.096088, Mass diff 0 (0.02 ppm), SMILES *C(=O)C1C(C)(C)C1(C)C, Annotation [C8H14O-H]+, Rule of HR True", "127.05423": "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7", "139.0542": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "140.04935": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.06982": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06973": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "165.06982": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "169.06464": "Theoretical m/z 169.064792, Mass diff 0 (0.9 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "177.0573": "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3", "178.06494": "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3", "180.08066": "Theoretical m/z 180.08078, Mass diff 0 (-0.67 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06464": "Theoretical m/z 181.064798, Mass diff 0 (0.87 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08025": "Theoretical m/z 183.080448, Mass diff 0 (1.08 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "190.06497": "Theoretical m/z 190.062994, Mass diff -0.003 (0 ppm), Formula C11H10O3", "197.05971": "Theoretical m/z 197.059701, Mass diff 0 (0.04 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06734": "Theoretical m/z 198.067526, Mass diff 0 (0.94 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "206.05997": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "208.07568": "Theoretical m/z 208.075687, Mass diff 0 (0.03 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True", "210.06744": "Theoretical m/z 210.067532, Mass diff 0 (0.44 ppm), SMILES *OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C14H14O2-4H]+, Rule of HR False", "290.15393": "Theoretical m/z 290.154489, Mass diff 0 (0 ppm), Formula C20H20NO", "304.16953": "Theoretical m/z 304.170139, Mass diff 0 (0 ppm), Formula C21H22NO", "334.14356": "Theoretical m/z 334.143757, Mass diff 0 (0.59 ppm), SMILES *C1(C)C(C(=O)OC(C#N)C=2C=CC=C(OC=3C=CC=CC3)C2)C1(C)C, Annotation [C21H21NO3-H]+, Rule of HR True", "349.16678": "Theoretical m/z 349.167237, Mass diff 0 (1.31 ppm), SMILES N#CC(OC(=O)C1C(C)(C)C1(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C22H23NO3]+, Rule of HR False"}, "num_peaks": "69", "compound_name": "Fenpropathrin", "retention_time": null, "retention_index": 2481.2, "precursor_mz": 349.16678, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02606, 21733.0], [76.03074, 29588.0], [77.03857, 105064.0], [78.04642, 27807.0], [79.05424, 69907.0], [81.06988, 63172.0], [83.04913, 171589.0], [84.09336, 60414.0], [88.03075, 28879.0], [89.03857, 32140.0], [91.05426, 46676.0], [93.06992, 20062.0], [94.04134, 21484.0], [95.08555, 196618.0], [97.1012, 651080.0], [98.10455, 46424.0], [103.04164, 30056.0], [109.06481, 20103.0], [114.03384, 84286.0], [115.05422, 147127.0], [116.04945, 105405.0], [123.0804, 87746.0], [125.09609, 349595.0], [126.0994, 27717.0], [127.05423, 26839.0], [139.0542, 55523.0], [140.04935, 33649.0], [141.06982, 234500.0], [142.07312, 31073.0], [151.02402, 50197.0], [152.06195, 372541.0], [153.06973, 218476.0], [154.07329, 44228.0], [155.0603, 40137.0], [165.06982, 21401.0], [167.05533, 74360.0], [168.05702, 57491.0], [169.06464, 131102.0], [170.06793, 20079.0], [177.0573, 21624.0], [178.06494, 48570.0], [179.06027, 46954.0], [180.08066, 340758.0], [181.06464, 1984242.0], [182.06801, 282913.0], [183.08025, 39950.0], [190.06497, 31057.0], [197.05971, 37224.0], [198.06734, 23097.0], [206.05997, 122488.0], [207.03224, 40348.0], [207.06775, 61437.0], [208.07568, 119643.0], [209.08347, 322968.0], [210.06744, 257220.0], [211.06042, 41834.0], [219.0679, 42983.0], [225.04282, 93236.0], [227.02205, 36968.0], [239.09485, 76553.0], [247.09908, 23685.0], [265.0733, 507390.0], [266.07654, 85455.0], [290.15393, 29532.0], [299.06155, 100278.0], [304.16953, 40606.0], [334.14356, 86672.0], [349.16678, 32043.0], [359.02826, 32863.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H26O3", "inchikey": "SBNFWQZLDJGRLK-SFTDATJTSA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"71.08557": "Theoretical m/z 71.085524, Mass diff 0 (0.65 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10+H]+, Rule of HR True", "74.01511": "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04645": "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06201": "Theoretical m/z 80.062054, Mass diff 0 (0.55 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-4H]+, Rule of HR False", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08548": "Theoretical m/z 83.085529, Mass diff 0 (0.59 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True", "85.10121": "Theoretical m/z 85.101179, Mass diff 0 (0.36 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12+H]+, Rule of HR True", "89.03856": "Theoretical m/z 89.038575, Mass diff 0 (0.17 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True", "90.04649": "Theoretical m/z 90.046401, Mass diff 0 (0.99 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-2H]+, Rule of HR False", "91.05427": "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "93.06995": "Theoretical m/z 93.069876, Mass diff 0 (0.8 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8+H]+, Rule of HR True", "94.04136": "Theoretical m/z 94.041313, Mass diff 0 (0.5 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "97.10124": "Theoretical m/z 97.101177, Mass diff 0 (0.65 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True", "105.06994": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08556": "Theoretical m/z 107.085527, Mass diff 0 (0.31 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.10121": "Theoretical m/z 109.101175, Mass diff 0 (0.32 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.062": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06989": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "121.06476": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.1168": "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "127.05409": "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7", "128.06204": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06984": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08556": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "139.05412": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06985": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.06485": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "153.06979": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08546": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "165.06982": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "169.06473": "Theoretical m/z 169.064792, Mass diff 0 (0.37 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "181.06467": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "182.07252": "Theoretical m/z 182.072623, Mass diff 0 (0.56 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False", "183.08037": "Theoretical m/z 183.080448, Mass diff 0 (0.42 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.05969": "Theoretical m/z 197.060255, Mass diff 0 (0 ppm), Formula C13H9O2", "235.11165": "Theoretical m/z 235.11229, Mass diff 0 (0 ppm), Formula C17H15O"}, "num_peaks": "62", "compound_name": "cis-Phenothrin", "retention_time": null, "retention_index": 2517.1, "precursor_mz": 344.97644, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[71.08557, 2068.0], [73.04684, 3255.0], [74.01511, 2771.0], [77.03858, 17028.0], [78.04645, 6383.0], [79.05424, 34612.0], [80.06201, 2646.0], [81.06992, 139601.0], [82.07329, 10900.0], [83.08548, 4451.0], [85.10121, 3210.0], [89.03856, 20323.0], [90.04649, 3300.0], [91.05427, 21053.0], [93.06995, 12634.0], [94.04136, 2226.0], [95.08556, 28649.0], [97.10124, 3940.0], [105.06994, 10218.0], [107.08556, 8615.0], [109.10121, 5332.0], [115.05421, 24369.0], [116.062, 4087.0], [117.06989, 2007.0], [121.06476, 16522.0], [123.1168, 159763.0], [124.12017, 20311.0], [127.05409, 2537.0], [128.06204, 13877.0], [129.06984, 9809.0], [131.08556, 2872.0], [139.05412, 6769.0], [141.06985, 13690.0], [142.07776, 3222.0], [145.06485, 3199.0], [147.06561, 2715.0], [152.06195, 14319.0], [153.06979, 47488.0], [154.07768, 19145.0], [155.08546, 29344.0], [156.08885, 7023.0], [164.06192, 2460.0], [165.06982, 39600.0], [166.07314, 7208.0], [168.05693, 45313.0], [169.06473, 11368.0], [181.06467, 22646.0], [182.07252, 15465.0], [183.08037, 191193.0], [184.08824, 50440.0], [185.09148, 5285.0], [191.00078, 2084.0], [193.04996, 3269.0], [197.05969, 2005.0], [207.03229, 4256.0], [226.04187, 8326.0], [235.11165, 2640.0], [252.07819, 2175.0], [266.99912, 2135.0], [281.05112, 2430.0], [299.06162, 2428.0], [355.0697, 6142.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H26O3", "inchikey": "SBNFWQZLDJGRLK-UHFFFAOYSA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04643": "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "89.03859": "Theoretical m/z 89.038575, Mass diff 0 (0.16 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True", "90.04642": "Theoretical m/z 90.046401, Mass diff 0 (0.22 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-2H]+, Rule of HR False", "91.05425": "Theoretical m/z 91.054226, Mass diff 0 (0.27 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "92.06212": "Theoretical m/z 92.062051, Mass diff 0 (0.75 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8]+, Rule of HR False", "93.06994": "Theoretical m/z 93.069876, Mass diff 0 (0.69 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8+H]+, Rule of HR True", "95.08554": "Theoretical m/z 95.085527, Mass diff 0 (0.14 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "97.10126": "Theoretical m/z 97.101177, Mass diff 0 (0.86 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True", "103.05421": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06992": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08554": "Theoretical m/z 107.085527, Mass diff 0 (0.12 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.1012": "Theoretical m/z 109.101175, Mass diff 0 (0.23 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "121.10118": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.1168": "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "127.05424": "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7", "128.06203": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06982": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "139.05417": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06985": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.06483": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "153.06978": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08539": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "157.10109": "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13", "165.06981": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "169.06468": "Theoretical m/z 169.064792, Mass diff 0 (0.66 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "181.06467": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "182.0726": "Theoretical m/z 182.072623, Mass diff 0 (0.12 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False", "183.08034": "Theoretical m/z 183.080448, Mass diff 0 (0.59 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.05942": "Theoretical m/z 197.060255, Mass diff 0 (0 ppm), Formula C13H9O2", "198.06747": "Theoretical m/z 198.067526, Mass diff 0 (0.28 ppm), SMILES *OCC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False"}, "num_peaks": "55", "compound_name": "trans-Phenothrin", "retention_time": null, "retention_index": 2532.4, "precursor_mz": 344.97592, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.04681, 13420.0], [77.03858, 52518.0], [78.04643, 28011.0], [79.05424, 189951.0], [80.05762, 13406.0], [81.0699, 671296.0], [82.07324, 50495.0], [89.03859, 85456.0], [90.04642, 15755.0], [91.05425, 99517.0], [92.06212, 10222.0], [93.06994, 30829.0], [95.08554, 142619.0], [97.10126, 8682.0], [103.05421, 10791.0], [105.06992, 48131.0], [107.08554, 43491.0], [109.1012, 17047.0], [115.05424, 89082.0], [116.05759, 19074.0], [121.10118, 71248.0], [122.10449, 9420.0], [123.1168, 858460.0], [124.12022, 93773.0], [127.05424, 11767.0], [128.06203, 76050.0], [129.06982, 53668.0], [139.05417, 29552.0], [141.06985, 61809.0], [142.07764, 15454.0], [145.06483, 15527.0], [149.04478, 19722.0], [152.06195, 54945.0], [153.06978, 212194.0], [154.07761, 86475.0], [155.08539, 129738.0], [156.09328, 29425.0], [157.10109, 10623.0], [164.06201, 17449.0], [165.06981, 177375.0], [166.07312, 30136.0], [168.0569, 209911.0], [169.06468, 60402.0], [181.06467, 122415.0], [182.0726, 53973.0], [183.08034, 808940.0], [184.08366, 223484.0], [185.09157, 14542.0], [193.07591, 14464.0], [197.05942, 16694.0], [198.06747, 8806.0], [209.01154, 9507.0], [225.04285, 10057.0], [227.02208, 10678.0], [252.07805, 12081.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C24H25NO3", "inchikey": "FJDPATXIBIBRIM-UHFFFAOYSA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"76.0308": "Theoretical m/z 76.030753, Mass diff 0 (0.62 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04642": "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.04915": "Theoretical m/z 83.049142, Mass diff 0 (0.09 ppm), SMILES *C(=O)C(*)C(*)(C)C, Annotation [C5H10O-3H]+, Rule of HR True", "88.03082": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06207": "Theoretical m/z 92.062052, Mass diff 0 (0.2 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-6H]+, Rule of HR False", "93.06992": "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True", "94.04136": "Theoretical m/z 94.041313, Mass diff 0 (0.5 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "97.06485": "Theoretical m/z 97.064789, Mass diff 0 (0.63 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True", "97.10121": "Theoretical m/z 97.101177, Mass diff 0 (0.34 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True", "103.05417": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06989": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08554": "Theoretical m/z 107.085527, Mass diff 0 (0.12 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.10122": "Theoretical m/z 109.101175, Mass diff 0 (0.42 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "111.04412": "Theoretical m/z 111.044053, Mass diff 0 (0.6 ppm), SMILES *OC(=O)C1C(*)C1(C)C, Annotation [C6H10O2-3H]+, Rule of HR True", "114.03388": "Theoretical m/z 114.033822, Mass diff 0 (0.51 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04941": "Theoretical m/z 116.049472, Mass diff 0 (0.54 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.10117": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11679": "Theoretical m/z 123.116825, Mass diff 0 (0.28 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "139.05421": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "139.11174": "Theoretical m/z 139.111738, Mass diff 0 (0.01 ppm), SMILES *C(=CC1C(C(*)=O)C1(C)C)C, Annotation [C9H14O+H]+, Rule of HR True", "140.04938": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.06981": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "149.09592": "Theoretical m/z 149.09664, Mass diff 0 (0 ppm), Formula C10H13O", "153.06972": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.0854": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "165.06978": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.10655": "Theoretical m/z 167.106662, Mass diff 0 (0.67 ppm), SMILES *OC(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O2-H]+, Rule of HR True", "169.0647": "Theoretical m/z 169.064792, Mass diff 0 (0.55 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "177.05734": "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3", "178.07764": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "180.08072": "Theoretical m/z 180.08078, Mass diff 0 (-0.33 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "190.06493": "Theoretical m/z 190.062994, Mass diff -0.002 (0 ppm), Formula C11H10O3", "197.05975": "Theoretical m/z 197.059701, Mass diff 0 (0.25 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06735": "Theoretical m/z 198.067526, Mass diff 0 (0.89 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "206.06003": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "252.07782": "Theoretical m/z 252.078106, Mass diff 0 (1.14 ppm), SMILES *C(*)C(=O)OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C16H16O3-4H]+, Rule of HR False"}, "num_peaks": "69", "compound_name": "cis-Cyphenothrin", "retention_time": null, "retention_index": 2652.8, "precursor_mz": 375.18237, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[76.0308, 4979.0], [77.03858, 42402.0], [78.04642, 8623.0], [79.05424, 98211.0], [80.0576, 11842.0], [81.0699, 373502.0], [82.07323, 20638.0], [83.04915, 9802.0], [88.03082, 3963.0], [89.03857, 5668.0], [91.05426, 45265.0], [92.06207, 4737.0], [93.06992, 40490.0], [94.04136, 6308.0], [95.08556, 86727.0], [96.08891, 8937.0], [97.06485, 11502.0], [97.10121, 13769.0], [103.05417, 4774.0], [105.06989, 23485.0], [107.08554, 19232.0], [109.10122, 12700.0], [111.04412, 4320.0], [114.03388, 14935.0], [115.05422, 30482.0], [116.04941, 10578.0], [119.08559, 5121.0], [121.10117, 99111.0], [122.10449, 10491.0], [123.11679, 378371.0], [124.12021, 39539.0], [126.04621, 3840.0], [139.05421, 13615.0], [139.11174, 22582.0], [140.04938, 5227.0], [141.06981, 30149.0], [142.07314, 6038.0], [149.09592, 5489.0], [151.02406, 13523.0], [152.06197, 84833.0], [153.06972, 47916.0], [154.07307, 9579.0], [155.06023, 7438.0], [155.0854, 7302.0], [165.06978, 4995.0], [167.05531, 23188.0], [167.10655, 23884.0], [168.05695, 20042.0], [169.0647, 25870.0], [170.06805, 3908.0], [177.05734, 4641.0], [178.07764, 9313.0], [179.0603, 5629.0], [180.08072, 42508.0], [181.06468, 253709.0], [182.06807, 37325.0], [190.06493, 6970.0], [197.05975, 11441.0], [198.06735, 4936.0], [206.06003, 26244.0], [207.03218, 16884.0], [207.06807, 15919.0], [208.03154, 8365.0], [209.08353, 41255.0], [210.08673, 6747.0], [211.0605, 5062.0], [226.04187, 4267.0], [252.07782, 10732.0], [299.06155, 4258.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C24H25NO3", "inchikey": "FJDPATXIBIBRIM-QFMSAKRMSA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03859": "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04643": "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08556": "Theoretical m/z 83.085529, Mass diff 0 (0.37 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True", "87.04401": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "88.03074": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06995": "Theoretical m/z 93.069877, Mass diff 0 (0.79 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True", "94.04137": "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "97.1012": "Theoretical m/z 97.101177, Mass diff 0 (0.24 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True", "103.0542": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06992": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08553": "Theoretical m/z 107.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.10126": "Theoretical m/z 109.101175, Mass diff 0 (0.78 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "114.0338": "Theoretical m/z 114.033822, Mass diff 0 (0.2 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04938": "Theoretical m/z 116.049472, Mass diff 0 (0.8 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "119.0855": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.06481": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "121.10118": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11681": "Theoretical m/z 123.116825, Mass diff 0 (0.12 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "127.05429": "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7", "139.05426": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "139.11171": "Theoretical m/z 139.111738, Mass diff 0 (0.2 ppm), SMILES *C(=CC1C(C(*)=O)C1(C)C)C, Annotation [C9H14O+H]+, Rule of HR True", "140.04938": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.06984": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "149.09604": "Theoretical m/z 149.09664, Mass diff 0 (0 ppm), Formula C10H13O", "153.06979": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08548": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "167.10664": "Theoretical m/z 167.106662, Mass diff 0 (0.13 ppm), SMILES *OC(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O2-H]+, Rule of HR True", "169.06467": "Theoretical m/z 169.064792, Mass diff 0 (0.72 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "178.0649": "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3", "179.08545": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "180.08069": "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08026": "Theoretical m/z 183.080448, Mass diff 0 (1.03 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "190.06496": "Theoretical m/z 190.062994, Mass diff -0.003 (0 ppm), Formula C11H10O3", "197.05975": "Theoretical m/z 197.059701, Mass diff 0 (0.25 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06731": "Theoretical m/z 198.067526, Mass diff 0 (1.09 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "206.05997": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.10205": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "252.07788": "Theoretical m/z 252.078106, Mass diff 0 (0.9 ppm), SMILES *C(*)C(=O)OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C16H16O3-4H]+, Rule of HR False"}, "num_peaks": "64", "compound_name": "trans-Cyphenothrin", "retention_time": null, "retention_index": 2656.7, "precursor_mz": 365.31995, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02611, 4378.0], [77.03859, 35509.0], [78.04643, 4554.0], [79.05425, 78019.0], [80.05759, 7270.0], [81.06992, 305071.0], [82.07324, 21961.0], [83.08556, 8374.0], [87.04401, 3452.0], [88.03074, 5432.0], [91.05428, 38140.0], [93.06995, 32349.0], [94.04137, 4757.0], [95.08556, 70935.0], [96.08889, 3834.0], [97.1012, 10088.0], [103.0542, 5766.0], [105.06992, 18854.0], [107.08553, 14383.0], [109.10126, 8980.0], [114.0338, 14910.0], [115.05424, 25587.0], [116.04938, 10372.0], [119.0855, 5175.0], [121.06481, 4597.0], [121.10118, 81102.0], [122.10458, 8481.0], [123.11681, 320912.0], [124.12022, 32617.0], [127.05429, 3815.0], [139.05426, 10204.0], [139.11171, 20968.0], [140.04938, 5273.0], [141.06984, 25699.0], [149.04482, 6578.0], [149.09604, 4960.0], [151.02403, 9407.0], [152.06198, 71352.0], [153.06979, 33407.0], [154.07314, 6561.0], [155.08548, 6155.0], [167.05533, 20198.0], [167.10664, 16279.0], [168.05704, 14904.0], [169.06467, 21256.0], [178.0649, 6974.0], [179.08545, 8206.0], [180.08069, 34821.0], [181.06468, 207550.0], [182.06816, 29384.0], [183.08026, 5955.0], [190.06496, 5926.0], [197.05975, 7559.0], [198.06731, 3217.0], [206.05997, 20629.0], [207.0323, 12998.0], [207.10205, 11773.0], [208.03143, 7608.0], [209.08356, 33809.0], [210.08681, 4434.0], [223.06329, 3229.0], [228.02113, 3623.0], [252.07788, 8357.0], [355.06982, 6181.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C26H23F2NO4", "inchikey": "GBIHOLCMZGAKNG-UHFFFAOYSA-N", "smiles": "CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03861": "Theoretical m/z 77.038578, Mass diff 0 (0.42 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04647": "Theoretical m/z 78.046403, Mass diff 0 (0.86 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "79.05428": "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True", "89.03862": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04646": "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6", "91.05431": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "94.0414": "Theoretical m/z 94.041313, Mass diff 0 (0.92 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.04922": "Theoretical m/z 95.049141, Mass diff 0 (0.83 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "103.05429": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06999": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.04141": "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O", "107.0492": "Theoretical m/z 107.049141, Mass diff 0 (0.55 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "114.03388": "Theoretical m/z 114.033822, Mass diff 0 (0.51 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05429": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04954": "Theoretical m/z 116.049472, Mass diff 0 (0.58 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "117.06991": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08565": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.06486": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.04408": "Theoretical m/z 123.044604, Mass diff 0 (0 ppm), Formula C7H7O2", "128.06209": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06988": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08559": "Theoretical m/z 131.085519, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1)C(*)C(C)C, Annotation [C10H14-3H]+, Rule of HR True", "132.04445": "Theoretical m/z 132.044391, Mass diff 0 (0.44 ppm), SMILES *OC(C#N)C=1C=CC=C(*)C1, Annotation [C8H7NO-H]+, Rule of HR True", "133.06486": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "134.07266": "Theoretical m/z 134.073165, Mass diff 0 (0 ppm), Formula C9H10O", "139.0542": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06993": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.06477": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "153.06985": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "157.04596": "Theoretical m/z 157.045948, Mass diff 0 (0.08 ppm), SMILES *C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C8H8F2O-H]+, Rule of HR True", "169.06476": "Theoretical m/z 169.064792, Mass diff 0 (0.19 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "171.06155": "Theoretical m/z 171.062146, Mass diff 0 (0 ppm), Formula C9H9F2O", "173.04094": "Theoretical m/z 173.041411, Mass diff 0 (0 ppm), Formula C8H7F2O2", "178.06508": "Theoretical m/z 178.062994, Mass diff -0.003 (0 ppm), Formula C10H10O3", "180.08073": "Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06477": "Theoretical m/z 181.064798, Mass diff 0 (0.15 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08055": "Theoretical m/z 183.080448, Mass diff 0 (0.56 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.05983": "Theoretical m/z 197.059701, Mass diff 0 (0.65 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06772": "Theoretical m/z 198.067526, Mass diff 0 (0.98 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "199.0929": "Theoretical m/z 199.092899, Mass diff 0 (0.01 ppm), SMILES *C(C1=CC=C(OC(F)F)C=C1)C(C)C, Annotation [C11H14F2O-H]+, Rule of HR True", "201.03586": "Theoretical m/z 201.035785, Mass diff 0 (0.37 ppm), SMILES *OC(=O)C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C9H8F2O3-H]+, Rule of HR True", "206.06018": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.06795": "Theoretical m/z 207.067862, Mass diff 0 (0.42 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-2H]+, Rule of HR False", "208.07593": "Theoretical m/z 208.075687, Mass diff 0 (1.17 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True", "209.08366": "Theoretical m/z 209.083512, Mass diff 0 (0.71 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "451.1593": "Theoretical m/z 451.158967, Mass diff 0 (0.74 ppm), SMILES N#CC(OC(=O)C(C1=CC=C(OC(F)F)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C26H23F2NO4]+, Rule of HR False"}, "num_peaks": "73", "compound_name": "Flucythrinate_isomer1", "retention_time": null, "retention_index": 2833.7, "precursor_mz": 451.1593, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03861, 47578.0], [78.04647, 12606.0], [79.05428, 17752.0], [89.03862, 21908.0], [90.04646, 22093.0], [91.05431, 44702.0], [94.0414, 14884.0], [95.04922, 24032.0], [103.05429, 10637.0], [105.06999, 17936.0], [106.04141, 8249.0], [107.0492, 208568.0], [108.0525, 24633.0], [114.03388, 15984.0], [115.05429, 52515.0], [116.04954, 20987.0], [117.06991, 17562.0], [119.08565, 9800.0], [121.06486, 18386.0], [123.04408, 11835.0], [127.03095, 33413.0], [128.06209, 7807.0], [129.06988, 13217.0], [131.08559, 13625.0], [132.04445, 9814.0], [133.06486, 25170.0], [134.07266, 8643.0], [139.0542, 13285.0], [141.06993, 43487.0], [142.07774, 9875.0], [145.06477, 7872.0], [149.04489, 16185.0], [151.02416, 15217.0], [152.06204, 84996.0], [153.06985, 50974.0], [154.07765, 14273.0], [155.06035, 11997.0], [156.03812, 24124.0], [157.04596, 741528.0], [158.04932, 68372.0], [163.00771, 22953.0], [165.00484, 11601.0], [167.05547, 9069.0], [168.05705, 23979.0], [169.06476, 25196.0], [171.06155, 59081.0], [173.04094, 41608.0], [178.06508, 14396.0], [180.08073, 59033.0], [181.06477, 339918.0], [182.06821, 48509.0], [183.08055, 14893.0], [184.03307, 141135.0], [185.03645, 13253.0], [190.06508, 8658.0], [197.05983, 29711.0], [198.06772, 12695.0], [199.0929, 314386.0], [200.09628, 40481.0], [201.03586, 19271.0], [202.0388, 8323.0], [206.06018, 26498.0], [207.03235, 15731.0], [207.06795, 15243.0], [208.07593, 20273.0], [209.01166, 71986.0], [209.08366, 64899.0], [210.08688, 10189.0], [210.99083, 7675.0], [225.04298, 244372.0], [225.07846, 244219.0], [226.04186, 47316.0], [451.1593, 18375.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C26H23F2NO4", "inchikey": "GBIHOLCMZGAKNG-UHFFFAOYSA-N", "smiles": "CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"75.02608": "Theoretical m/z 75.024618, Mass diff -0.002 (0 ppm), Formula C3H4FO", "78.04642": "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "90.04644": "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6", "92.06208": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "95.04919": "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "95.08556": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "103.05427": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06992": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04916": "Theoretical m/z 107.049141, Mass diff 0 (0.18 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "114.03386": "Theoretical m/z 114.033822, Mass diff 0 (0.33 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06983": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.06478": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "128.06198": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "133.06477": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "134.03618": "Theoretical m/z 134.036779, Mass diff 0 (0 ppm), Formula C8H6O2", "141.06984": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.10106": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "153.06979": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08554": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "157.04588": "Theoretical m/z 157.045948, Mass diff 0 (0.43 ppm), SMILES *C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C8H8F2O-H]+, Rule of HR True", "169.03459": "Theoretical m/z 169.03124, Mass diff -0.004 (0 ppm), Formula C5H7F2O4", "169.06462": "Theoretical m/z 169.064792, Mass diff 0 (1.02 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "171.06145": "Theoretical m/z 171.062146, Mass diff 0 (0 ppm), Formula C9H9F2O", "173.04086": "Theoretical m/z 173.041411, Mass diff 0 (0 ppm), Formula C8H7F2O2", "180.08067": "Theoretical m/z 180.08078, Mass diff 0 (-0.61 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06467": "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08017": "Theoretical m/z 183.080448, Mass diff 0 (1.52 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.05974": "Theoretical m/z 197.059701, Mass diff 0 (0.2 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "199.0928": "Theoretical m/z 199.092899, Mass diff 0 (0.5 ppm), SMILES *C(C1=CC=C(OC(F)F)C=C1)C(C)C, Annotation [C11H14F2O-H]+, Rule of HR True", "201.03571": "Theoretical m/z 201.035785, Mass diff 0 (0.37 ppm), SMILES *OC(=O)C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C9H8F2O3-H]+, Rule of HR True", "206.06012": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.10191": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "209.08356": "Theoretical m/z 209.083512, Mass diff 0 (0.23 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "283.03043": "Theoretical m/z 283.035932, Mass diff 0.005 (0 ppm), Formula C20H5F2", "285.00973": "Theoretical m/z 285.014053, Mass diff 0.004 (0 ppm), Formula C22H2F", "299.06162": "Theoretical m/z 299.067232, Mass diff 0.005 (0 ppm), Formula C21H9F2"}, "num_peaks": "61", "compound_name": "Flucythrinate_isomer2", "retention_time": null, "retention_index": 2862.3, "precursor_mz": 451.15881, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02608, 9835.0], [78.04642, 11877.0], [90.04644, 11871.0], [92.06208, 7175.0], [95.04919, 16920.0], [95.08556, 19345.0], [103.05427, 8719.0], [105.06992, 6626.0], [107.04916, 145936.0], [108.05249, 18718.0], [114.03386, 12011.0], [115.05424, 36857.0], [117.06983, 10023.0], [119.08559, 7378.0], [121.06478, 13114.0], [128.06198, 6557.0], [133.06477, 21167.0], [134.03618, 6817.0], [141.06984, 26395.0], [145.10106, 8976.0], [151.02406, 7548.0], [152.06195, 11820.0], [153.06979, 34890.0], [154.07327, 8230.0], [155.08554, 9240.0], [156.0379, 21817.0], [157.04588, 548015.0], [158.04922, 48818.0], [168.05705, 12295.0], [169.03459, 8562.0], [169.06462, 22589.0], [171.06145, 38776.0], [173.04086, 17505.0], [178.07767, 7732.0], [180.08067, 27264.0], [181.06467, 183257.0], [182.06808, 17540.0], [183.08017, 12481.0], [184.03294, 90567.0], [184.08815, 8372.0], [185.03638, 6447.0], [197.05974, 8016.0], [199.0928, 214037.0], [200.09621, 18311.0], [201.03571, 30565.0], [206.06012, 15284.0], [207.03229, 15547.0], [207.10191, 11469.0], [209.08356, 37763.0], [210.08676, 6151.0], [210.99084, 6629.0], [211.06044, 7976.0], [225.04286, 126499.0], [225.07837, 142583.0], [226.04186, 36572.0], [227.02212, 21444.0], [266.99918, 6939.0], [281.05106, 7481.0], [283.03043, 6404.0], [285.00973, 9335.0], [299.06162, 5597.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C25H22ClNO3", "inchikey": "NYPJDWWKZLNGGM-RPWUZVMVSA-N", "smiles": "CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04643": "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "88.03068": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03858": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04639": "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "95.08555": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "103.05421": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.0699": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "113.01526": "Theoretical m/z 113.015257, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(Cl)C=C1, Annotation [C6H5Cl+H]+, Rule of HR True", "114.03378": "Theoretical m/z 114.033822, Mass diff 0 (0.37 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06203": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06986": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "125.01525": "Theoretical m/z 125.015255, Mass diff 0 (0.04 ppm), SMILES *C(*)C1=CC=C(Cl)C=C1, Annotation [C7H7Cl-H]+, Rule of HR True", "128.06203": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06982": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08546": "Theoretical m/z 131.085519, Mass diff 0 (0.45 ppm), SMILES *C1=CC=C(C=C1)C(*)C(C)C, Annotation [C10H14-3H]+, Rule of HR True", "139.03087": "Theoretical m/z 139.031453, Mass diff 0 (0 ppm), Formula C8H8Cl", "140.04958": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.01009": "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO", "141.06985": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06975": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "165.06978": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.06209": "Theoretical m/z 167.062198, Mass diff 0 (0.65 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C(C)C, Annotation [C10H13Cl-H]+, Rule of HR True", "168.0569": "Theoretical m/z 168.056967, Mass diff 0 (0.4 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "169.06471": "Theoretical m/z 169.064792, Mass diff 0 (0.49 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "170.07259": "Theoretical m/z 170.072617, Mass diff 0 (0.16 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O]+, Rule of HR False", "171.00203": "Theoretical m/z 171.000153, Mass diff -0.002 (0 ppm), Formula C11H4Cl", "178.0649": "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3", "180.08061": "Theoretical m/z 180.08078, Mass diff 0 (-0.94 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06465": "Theoretical m/z 181.064798, Mass diff 0 (0.82 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "190.06514": "Theoretical m/z 190.062994, Mass diff -0.003 (0 ppm), Formula C11H10O3", "197.05952": "Theoretical m/z 197.059701, Mass diff 0 (0.92 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06729": "Theoretical m/z 198.067526, Mass diff 0 (1.19 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "206.06001": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "225.04283": "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl", "226.04164": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "285.00961": "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO", "419.1279": "Theoretical m/z 419.128266, Mass diff 0 (0.87 ppm), SMILES N#CC(OC(=O)C(C1=CC=C(Cl)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C25H22ClNO3]+, Rule of HR False"}, "num_peaks": "65", "compound_name": "cis-Fenvalerate", "retention_time": null, "retention_index": 2945.0, "precursor_mz": 419.1279, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02608, 14592.0], [77.03857, 59264.0], [78.04643, 17589.0], [79.05424, 12359.0], [88.03068, 11536.0], [89.03858, 111874.0], [90.04639, 17455.0], [91.05426, 37782.0], [95.08555, 16786.0], [103.05421, 34196.0], [105.0699, 13386.0], [113.01526, 26712.0], [114.03378, 33206.0], [115.05422, 155035.0], [116.06203, 64961.0], [117.06986, 40815.0], [124.00746, 61833.0], [125.01525, 1120647.0], [126.01859, 112807.0], [127.01228, 363147.0], [128.06203, 41546.0], [129.06982, 15483.0], [131.08546, 12477.0], [139.03087, 90597.0], [140.04958, 12352.0], [141.01009, 65617.0], [141.06985, 132381.0], [143.00719, 13904.0], [147.03142, 35364.0], [151.02403, 31766.0], [152.00226, 300698.0], [152.06195, 132072.0], [153.06975, 77394.0], [153.99933, 56006.0], [154.07773, 15741.0], [155.0602, 16457.0], [165.06978, 15733.0], [167.06209, 205940.0], [168.0569, 58484.0], [169.03464, 41486.0], [169.06471, 162993.0], [170.0126, 11503.0], [170.07259, 35482.0], [171.00203, 11332.0], [178.0649, 17341.0], [179.06042, 13127.0], [180.08061, 85110.0], [181.06465, 479338.0], [182.06808, 69678.0], [190.06514, 11516.0], [197.05952, 60943.0], [198.06729, 29730.0], [206.06001, 44585.0], [207.03223, 29534.0], [207.06813, 23357.0], [208.03139, 26373.0], [209.01155, 16664.0], [209.08351, 115820.0], [210.08673, 22656.0], [223.06335, 12484.0], [225.04283, 602857.0], [225.07832, 590504.0], [226.04164, 90837.0], [285.00961, 12327.0], [419.1279, 30668.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C25H22ClNO3", "inchikey": "NYPJDWWKZLNGGM-UHFFFAOYSA-N", "smiles": "CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"71.08554": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06208": "Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08556": "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11", "87.04416": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "88.03076": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03856": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06995": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04134": "Theoretical m/z 94.041313, Mass diff 0 (0.29 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08552": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "96.0934": "Theoretical m/z 96.0939, Mass diff 0 (0 ppm), Formula C7H12", "102.04642": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05428": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06204": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06993": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "109.10121": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "114.03381": "Theoretical m/z 114.033822, Mass diff 0 (0.11 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06208": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06985": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "121.06476": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "125.01526": "Theoretical m/z 125.015255, Mass diff 0 (0.04 ppm), SMILES *C(*)C1=CC=C(Cl)C=C1, Annotation [C7H7Cl-H]+, Rule of HR True", "128.06198": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06985": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08563": "Theoretical m/z 131.085519, Mass diff 0 (0.85 ppm), SMILES *C1=CC=C(C=C1)C(*)C(C)C, Annotation [C10H14-3H]+, Rule of HR True", "139.03091": "Theoretical m/z 139.031453, Mass diff 0 (0 ppm), Formula C8H8Cl", "141.01016": "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO", "141.06985": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06982": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08548": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "165.06982": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.06207": "Theoretical m/z 167.062198, Mass diff 0 (0.77 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C(C)C, Annotation [C10H13Cl-H]+, Rule of HR True", "168.05696": "Theoretical m/z 168.056967, Mass diff 0 (0.04 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "179.08546": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "180.08073": "Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06467": "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.0804": "Theoretical m/z 183.080448, Mass diff 0 (0.26 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.05966": "Theoretical m/z 197.059701, Mass diff 0 (0.21 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06732": "Theoretical m/z 198.067526, Mass diff 0 (1.04 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "206.06024": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.10207": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "211.99058": "Theoretical m/z 211.990316, Mass diff -0.001 (0 ppm), Formula C12H3ClNO", "225.04283": "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl", "226.04158": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "227.0221": "Theoretical m/z 227.026368, Mass diff 0.004 (0 ppm), Formula C14H8ClO", "229.00133": "Theoretical m/z 229.005632, Mass diff 0.004 (0 ppm), Formula C13H6ClO2", "267.99817": "Theoretical m/z 267.995402, Mass diff -0.003 (0 ppm), Formula C18H3ClN", "283.03036": "Theoretical m/z 283.031453, Mass diff 0.001 (0 ppm), Formula C20H8Cl", "324.98624": "Theoretical m/z 324.984503, Mass diff -0.002 (0 ppm), Formula C24H2Cl", "341.01706": "Theoretical m/z 341.015803, Mass diff -0.002 (0 ppm), Formula C25H6Cl", "419.12869": "Theoretical m/z 419.128266, Mass diff 0 (1.01 ppm), SMILES N#CC(OC(=O)C(C1=CC=C(Cl)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C25H22ClNO3]+, Rule of HR False"}, "num_peaks": "82", "compound_name": "trans-Fenvalerate", "retention_time": null, "retention_index": 2965.3, "precursor_mz": 419.12869, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[71.08554, 7711.0], [73.04681, 10862.0], [77.03858, 16299.0], [79.05424, 8628.0], [80.06208, 3330.0], [80.91576, 3133.0], [81.06988, 3747.0], [83.08556, 3097.0], [87.04416, 3656.0], [88.03076, 3573.0], [89.03856, 28448.0], [91.05426, 16170.0], [93.06995, 3924.0], [94.04134, 13047.0], [95.08552, 3618.0], [96.0934, 3031.0], [102.04642, 3711.0], [103.05428, 5490.0], [104.06204, 3832.0], [105.06993, 7059.0], [109.10121, 3341.0], [114.03381, 7158.0], [115.05422, 19832.0], [116.06208, 20080.0], [117.06985, 12445.0], [121.06476, 6311.0], [124.00743, 14435.0], [125.01526, 302741.0], [126.01864, 26226.0], [127.01229, 74137.0], [128.06198, 12554.0], [129.06985, 6061.0], [131.08563, 7320.0], [139.03091, 26390.0], [141.01016, 18461.0], [141.06985, 36405.0], [147.06546, 8247.0], [149.04478, 6476.0], [151.024, 9991.0], [152.00227, 4231.0], [152.06195, 30126.0], [153.00325, 3032.0], [153.06982, 19135.0], [153.99933, 13681.0], [154.0777, 7049.0], [155.08548, 5171.0], [165.06982, 5298.0], [166.0733, 3468.0], [167.06207, 54223.0], [168.05696, 14804.0], [169.03462, 36311.0], [169.05924, 21108.0], [179.08546, 4064.0], [180.08073, 15938.0], [181.06467, 111029.0], [182.06819, 8898.0], [183.0804, 6012.0], [191.00081, 5435.0], [192.97998, 3358.0], [196.97513, 10079.0], [197.05966, 7276.0], [198.06732, 7332.0], [206.06024, 6273.0], [207.10207, 3838.0], [208.0313, 7578.0], [209.08366, 10678.0], [210.08675, 5559.0], [211.99058, 3792.0], [223.06364, 3465.0], [225.04283, 148599.0], [225.07834, 87530.0], [226.04158, 29587.0], [227.0221, 15595.0], [228.02106, 6429.0], [229.00133, 8917.0], [251.00397, 3618.0], [265.01971, 5738.0], [267.99817, 3123.0], [283.03036, 11754.0], [324.98624, 3642.0], [341.01706, 3741.0], [419.12869, 8535.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Br2NO3", "inchikey": "OWZREIFADZCYQD-NSHGMRRFSA-N", "smiles": "CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"76.03079": "Theoretical m/z 76.030753, Mass diff 0 (0.49 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03859": "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06211": "Theoretical m/z 80.062054, Mass diff 0 (0.7 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False", "85.1012": "Theoretical m/z 85.101179, Mass diff 0 (0.25 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12+H]+, Rule of HR True", "87.0441": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "89.0386": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04645": "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.0621": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06994": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04137": "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "97.1012": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "102.04642": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "104.06209": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06993": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.0414": "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O", "107.04924": "Theoretical m/z 107.049141, Mass diff 0 (0.93 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "109.1012": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "113.13238": "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17", "114.03397": "Theoretical m/z 114.033822, Mass diff 0 (1.29 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "116.062": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "120.05693": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "128.06209": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06984": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "133.10121": "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13", "134.10908": "Theoretical m/z 134.10955, Mass diff 0 (0 ppm), Formula C10H14", "135.11681": "Theoretical m/z 135.116821, Mass diff 0 (-0.08 ppm), SMILES C\\C=C\\C=C1\\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True", "139.05431": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "147.06555": "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO", "149.13249": "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17", "151.14793": "Theoretical m/z 151.148676, Mass diff 0 (0 ppm), Formula C11H19", "153.06976": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.0855": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "179.08551": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "179.96428": "Theoretical m/z 179.966016, Mass diff 0.001 (0 ppm), Formula C4H7BrNO2", "180.08067": "Theoretical m/z 180.08078, Mass diff 0 (-0.61 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.0647": "Theoretical m/z 181.064798, Mass diff 0 (0.54 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "192.00044": "Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16", "197.05959": "Theoretical m/z 197.059701, Mass diff 0 (0.56 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "197.13219": "Theoretical m/z 197.133026, Mass diff 0 (0 ppm), Formula C15H17", "197.97476": "Theoretical m/z 197.97658, Mass diff 0.001 (0 ppm), Formula C4H9BrNO3", "206.06027": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "208.03137": "Theoretical m/z 208.033701, Mass diff 0.002 (0 ppm), Formula C7H15BrNO", "213.05748": "Theoretical m/z 213.055169, Mass diff -0.003 (0 ppm), Formula C13H9O3", "215.08551": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "215.98541": "Theoretical m/z 215.984744, Mass diff -0.001 (0 ppm), Formula C14O3", "226.04184": "Theoretical m/z 226.044266, Mass diff 0.002 (0 ppm), Formula C7H17BrNO2", "230.98068": "Theoretical m/z 230.980937, Mass diff 0 (0 ppm), Formula C12H8Br", "234.9727": "Theoretical m/z 234.975852, Mass diff 0.003 (0 ppm), Formula C11H8BrO", "248.98883": "Theoretical m/z 248.991502, Mass diff 0.002 (0 ppm), Formula C12H10BrO", "250.90617": "Theoretical m/z 250.906543, Mass diff 0 (1.49 ppm), SMILES *C1C(C=C(Br)Br)C1(C)C, Annotation [C7H10Br2-H]+, Rule of HR True", "252.98344": "Theoretical m/z 252.986417, Mass diff 0.002 (0 ppm), Formula C11H10BrO2", "254.90257": "Theoretical m/z 254.902014, Mass diff -0.001 (0 ppm), Formula C6H9Br2O", "254.96288": "Theoretical m/z 254.965681, Mass diff 0.002 (0 ppm), Formula C10H8BrO3", "265.01978": "Theoretical m/z 265.022802, Mass diff 0.002 (0 ppm), Formula C13H14BrO", "266.99918": "Theoretical m/z 267.002067, Mass diff 0.002 (0 ppm), Formula C12H12BrO2", "268.97842": "Theoretical m/z 268.981331, Mass diff 0.002 (0 ppm), Formula C11H10BrO3", "270.97528": "Theoretical m/z 270.975852, Mass diff 0 (0 ppm), Formula C14H8BrO", "279.07202": "Theoretical m/z 279.074838, Mass diff 0.002 (0 ppm), Formula C15H20Br", "285.00973": "Theoretical m/z 285.012631, Mass diff 0.002 (0 ppm), Formula C12H14BrO3", "286.00916": "Theoretical m/z 286.00788, Mass diff -0.002 (0 ppm), Formula C11H13BrNO3", "287.00653": "Theoretical m/z 287.007152, Mass diff 0 (0 ppm), Formula C15H12BrO", "300.06073": "Theoretical m/z 300.059916, Mass diff -0.001 (0 ppm), Formula C13H19BrNO2", "323.00699": "Theoretical m/z 323.007152, Mass diff 0 (0 ppm), Formula C18H12BrO", "324.98645": "Theoretical m/z 324.986417, Mass diff -0.001 (0 ppm), Formula C17H10BrO2", "327.99686": "Theoretical m/z 327.997316, Mass diff 0 (0 ppm), Formula C16H11BrNO2", "339.03857": "Theoretical m/z 339.038452, Mass diff -0.001 (0 ppm), Formula C19H16BrO", "341.01767": "Theoretical m/z 341.017717, Mass diff -0.001 (0 ppm), Formula C18H14BrO2", "343.99786": "Theoretical m/z 343.99223, Mass diff -0.006 (0 ppm), Formula C16H11BrNO3", "344.97632": "Theoretical m/z 344.970094, Mass diff -0.007 (0 ppm), Formula C10H19Br2O3", "345.97668": "Theoretical m/z 345.980599, Mass diff 0.003 (0 ppm), Formula C13H18Br2N", "355.06986": "Theoretical m/z 355.069752, Mass diff -0.001 (0 ppm), Formula C20H20BrO", "387.00247": "Theoretical m/z 387.002067, Mass diff -0.001 (0 ppm), Formula C22H12BrO2", "400.98492": "Theoretical m/z 400.981331, Mass diff -0.004 (0 ppm), Formula C22H10BrO3"}, "num_peaks": "144", "compound_name": "Deltamethrin", "retention_time": null, "retention_index": 3045.5, "precursor_mz": 489.12466, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.04682, 6109.0], [74.04641, 4386.0], [74.97178, 1157.0], [76.03079, 4920.0], [77.03859, 15839.0], [79.05425, 3383.0], [79.92563, 1996.0], [80.06211, 2591.0], [80.91576, 2614.0], [81.92363, 3400.0], [85.1012, 4531.0], [87.0441, 1854.0], [88.95096, 1647.0], [89.0386, 5018.0], [89.95053, 1151.0], [90.04645, 893.0], [91.05428, 30144.0], [92.0621, 10288.0], [93.06994, 18118.0], [94.04137, 2501.0], [97.1012, 1073.0], [102.04642, 3174.0], [104.06209, 4116.0], [105.06993, 3640.0], [106.0414, 3391.0], [107.04924, 3037.0], [109.1012, 2807.0], [113.13238, 1370.0], [114.03397, 3197.0], [116.062, 3106.0], [117.01863, 3231.0], [120.05693, 1520.0], [128.06209, 3048.0], [129.06984, 2893.0], [133.01356, 2148.0], [133.10121, 2847.0], [134.10908, 971.0], [135.11681, 1928.0], [138.00792, 1124.0], [139.05431, 3624.0], [142.07771, 2077.0], [147.06555, 9190.0], [149.13249, 1731.0], [151.14793, 1058.0], [152.06206, 4040.0], [153.00334, 3192.0], [153.06976, 1741.0], [154.98259, 1623.0], [155.0855, 2016.0], [162.96991, 2227.0], [163.06074, 1642.0], [164.94897, 4087.0], [166.07318, 1655.0], [166.92834, 2539.0], [167.0554, 3177.0], [169.03461, 7625.0], [171.01392, 4434.0], [171.98817, 51678.0], [174.99394, 1043.0], [179.03442, 2660.0], [179.08551, 1281.0], [179.96428, 1900.0], [180.08067, 16942.0], [180.98013, 1804.0], [181.0647, 88628.0], [182.06799, 8941.0], [182.95955, 2271.0], [183.27495, 887.0], [184.0881, 943.0], [191.00095, 9064.0], [192.00044, 3494.0], [193.04985, 3576.0], [197.05959, 3886.0], [197.13219, 1585.0], [197.97476, 1910.0], [203.00092, 982.0], [206.06027, 4348.0], [207.03229, 40656.0], [208.03137, 5965.0], [209.0116, 5472.0], [209.08368, 2994.0], [212.06384, 4079.0], [213.00639, 2981.0], [213.05748, 1351.0], [215.08551, 1759.0], [215.98541, 2730.0], [221.08437, 4719.0], [222.08392, 2104.0], [223.02722, 1109.0], [224.02643, 1093.0], [226.04184, 8433.0], [229.00143, 10038.0], [230.98068, 1621.0], [234.9727, 1028.0], [240.0943, 1187.0], [248.98883, 1568.0], [250.90617, 6525.0], [252.90463, 24991.0], [252.98344, 2526.0], [254.90257, 8882.0], [254.96288, 1930.0], [265.01978, 5779.0], [266.01993, 3206.0], [266.99918, 13519.0], [267.0686, 2400.0], [267.99817, 4604.0], [268.97842, 5193.0], [270.97528, 2364.0], [271.02756, 1676.0], [279.07202, 2095.0], [285.00973, 1242.0], [285.07947, 5094.0], [286.00916, 2061.0], [287.00653, 2243.0], [295.10263, 1817.0], [300.06073, 4617.0], [302.05896, 985.0], [323.00699, 2381.0], [324.98645, 4040.0], [327.99686, 1275.0], [339.03857, 3477.0], [341.01767, 5920.0], [342.01788, 2554.0], [343.99786, 1644.0], [344.97632, 1961.0], [345.97668, 2638.0], [355.06986, 3949.0], [357.0657, 4465.0], [387.00247, 2777.0], [387.07144, 1639.0], [399.00595, 1401.0], [400.98492, 1093.0], [401.98511, 1228.0], [413.05759, 928.0], [415.10706, 2801.0], [416.10822, 2490.0], [429.08856, 3227.0], [430.08932, 2048.0], [431.08691, 2595.0], [432.08722, 1382.0], [447.34723, 2964.0], [475.07217, 3739.0], [475.14255, 2122.0], [504.10764, 1890.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11Cl3NO4P", "inchikey": "OTMOUPHCTWPNSL-UHFFFAOYSA-N", "smiles": "CCOP(=O)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03854": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05421": "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7", "80.97361": "Theoretical m/z 80.973606, Mass diff 0 (0.05 ppm), SMILES *OP(*)(=O)O*, Annotation [H3O3P-H]+, Rule of HR True", "87.99484": "Theoretical m/z 87.995402, Mass diff 0 (0 ppm), Formula C3H3ClN", "90.99433": "Theoretical m/z 90.99434, Mass diff 0 (0.11 ppm), SMILES *P(*)(=O)OCC, Annotation [C2H7O2P-3H]+, Rule of HR True", "91.05423": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "97.97922": "Theoretical m/z 97.979752, Mass diff 0 (0 ppm), Formula C4HClN", "98.98415": "Theoretical m/z 98.98472, Mass diff 0 (0 ppm), Formula H4O4P", "105.06988": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.94496": "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2", "109.0049": "Theoretical m/z 109.004909, Mass diff 0 (0.08 ppm), SMILES *OP(*)(=O)OCC, Annotation [C2H7O3P-H]+, Rule of HR True", "113.97414": "Theoretical m/z 113.974666, Mass diff 0 (0 ppm), Formula C4HClNO", "119.08546": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "132.94806": "Theoretical m/z 132.945924, Mass diff -0.003 (0 ppm), Formula CH3Cl2O3", "133.95584": "Theoretical m/z 133.956429, Mass diff 0 (0 ppm), Formula C4H2Cl2N", "149.95064": "Theoretical m/z 149.951168, Mass diff 0 (0 ppm), Formula C3H2ClNO2P", "151.94777": "Theoretical m/z 151.945688, Mass diff -0.003 (0 ppm), Formula C6ClNP", "160.9429": "Theoretical m/z 160.942969, Mass diff 0 (0.43 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1*, Annotation [C5H3Cl2NO-2H]+, Rule of HR False", "161.95078": "Theoretical m/z 161.950794, Mass diff 0 (0.09 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1*, Annotation [C5H3Cl2NO-H]+, Rule of HR True", "163.9478": "Theoretical m/z 163.945688, Mass diff -0.003 (0 ppm), Formula C7ClNP", "167.91679": "Theoretical m/z 167.917281, Mass diff 0 (0 ppm), Formula C3HCl2NOP", "168.92459": "Theoretical m/z 168.922426, Mass diff -0.003 (0 ppm), Formula H4Cl2O4P", "171.95169": "Theoretical m/z 171.948757, Mass diff -0.003 (0 ppm), Formula C4H5Cl3N", "177.9455": "Theoretical m/z 177.946082, Mass diff 0 (0 ppm), Formula C4H2ClNO3P", "179.91682": "Theoretical m/z 179.916904, Mass diff 0 (0.47 ppm), SMILES *C=1N=C(Cl)C(Cl)=CC1Cl, Annotation [C5H2Cl3N-H]+, Rule of HR True", "180.92459": "Theoretical m/z 180.924729, Mass diff 0 (0.77 ppm), SMILES *C=1N=C(Cl)C(Cl)=CC1Cl, Annotation [C5H2Cl3N]+, Rule of HR False", "182.92175": "Theoretical m/z 182.925189, Mass diff 0.003 (0 ppm), Formula C4HCl2O4", "189.98181": "Theoretical m/z 189.982468, Mass diff 0 (0 ppm), Formula C6H6ClNO2P", "191.97899": "Theoretical m/z 191.976988, Mass diff -0.003 (0 ppm), Formula C9H4ClNP", "196.91951": "Theoretical m/z 196.919648, Mass diff 0 (0.7 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H2Cl3NO]+, Rule of HR False", "199.92435": "Theoretical m/z 199.922366, Mass diff -0.003 (0 ppm), Formula C7HCl2NP", "201.92142": "Theoretical m/z 201.92276, Mass diff 0.001 (0 ppm), Formula C3H3Cl2NO3P", "205.93243": "Theoretical m/z 205.932931, Mass diff 0 (0 ppm), Formula C6H3Cl2NOP", "206.94031": "Theoretical m/z 206.940269, Mass diff -0.001 (0 ppm), Formula C9HClO2P", "207.92946": "Theoretical m/z 207.933325, Mass diff 0.003 (0 ppm), Formula C2H5Cl2NO4P", "208.93724": "Theoretical m/z 208.940839, Mass diff 0.003 (0 ppm), Formula C6H3Cl2O4", "209.92729": "Theoretical m/z 209.927295, Mass diff 0 (0.03 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(*)(*)=O, Annotation [C5H4Cl2NO2P-H]+, Rule of HR True", "210.99078": "Theoretical m/z 210.992698, Mass diff 0.001 (0 ppm), Formula C6H9ClO4P", "211.92448": "Theoretical m/z 211.922366, Mass diff -0.003 (0 ppm), Formula C8HCl2NP", "223.94295": "Theoretical m/z 223.943495, Mass diff 0 (0 ppm), Formula C6H5Cl2NO2P", "225.94009": "Theoretical m/z 225.938016, Mass diff -0.003 (0 ppm), Formula C9H3Cl2NP", "241.91696": "Theoretical m/z 241.917675, Mass diff 0 (0 ppm), Formula C5H3Cl2NO4P", "243.91408": "Theoretical m/z 243.912372, Mass diff -0.002 (0 ppm), Formula C9HCl3NO", "251.93748": "Theoretical m/z 251.93786, Mass diff 0 (1.51 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(*)(=O)OCC, Annotation [C7H8Cl2NO3P-3H]+, Rule of HR True", "259.88275": "Theoretical m/z 259.883228, Mass diff 0 (1.84 ppm), SMILES *OP(*)(=O)OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H3Cl3NO3P-H]+, Rule of HR True", "261.88052": "Theoretical m/z 261.878308, Mass diff -0.003 (0 ppm), Formula C8Cl3NOP", "269.94836": "Theoretical m/z 269.948413, Mass diff 0 (0.2 ppm), SMILES *OP(=O)(OC1=NC(Cl)=C(Cl)C=C1*)OCC, Annotation [C7H8Cl2NO4P-H]+, Rule of HR True", "271.94546": "Theoretical m/z 271.941302, Mass diff -0.005 (0 ppm), Formula C4H10Cl3NO4P", "277.89368": "Theoretical m/z 277.893812, Mass diff 0 (0.48 ppm), SMILES *OP(=O)(O*)OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H3Cl3NO4P+H]+, Rule of HR True", "279.89072": "Theoretical m/z 279.888873, Mass diff -0.002 (0 ppm), Formula C8H2Cl3NO2P", "287.91391": "Theoretical m/z 287.914539, Mass diff 0.001 (2.18 ppm), SMILES *P(=O)(OC1=NC(Cl)=C(Cl)C=C1Cl)OCC, Annotation [C7H7Cl3NO3P-H]+, Rule of HR True", "297.97955": "Theoretical m/z 297.979725, Mass diff 0 (0.59 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(=O)(OCC)OCC, Annotation [C9H12Cl2NO4P-H]+, Rule of HR True"}, "num_peaks": "93", "compound_name": "Chlorpyrifos oxon", "retention_time": null, "retention_index": 1968.1, "precursor_mz": 307.92197, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02606, 5795.0], [77.03854, 8689.0], [79.05421, 10229.0], [80.91576, 6251.0], [80.97361, 34554.0], [87.99484, 7710.0], [90.99433, 15903.0], [91.05423, 7956.0], [97.10118, 13163.0], [97.97922, 75207.0], [98.98415, 134531.0], [99.97622, 21345.0], [105.06988, 7870.0], [106.94496, 82884.0], [108.94201, 59882.0], [109.0049, 233500.0], [110.93906, 9710.0], [113.97414, 12154.0], [119.08546, 6909.0], [120.94204, 5589.0], [131.0855, 6320.0], [132.94806, 14900.0], [133.95584, 27539.0], [134.94505, 5844.0], [135.11684, 7455.0], [135.9529, 17775.0], [145.10114, 7791.0], [149.95064, 17171.0], [151.94777, 10507.0], [159.11674, 7871.0], [160.9429, 12961.0], [161.95078, 7424.0], [163.9478, 10746.0], [167.91679, 37317.0], [168.92459, 131890.0], [169.91383, 44483.0], [170.9216, 134959.0], [171.95169, 16125.0], [172.91875, 37535.0], [177.9455, 15520.0], [179.91682, 20829.0], [180.92459, 13340.0], [181.91373, 8671.0], [182.92175, 6792.0], [187.14789, 7921.0], [189.16356, 6040.0], [189.98181, 32077.0], [191.97899, 10723.0], [196.91951, 281194.0], [197.92316, 30739.0], [198.91653, 253516.0], [199.92435, 24542.0], [200.91356, 81410.0], [201.92142, 8257.0], [202.91087, 7596.0], [205.93243, 9174.0], [206.94031, 29286.0], [207.92946, 13213.0], [208.93724, 30536.0], [209.92729, 15647.0], [210.99078, 7417.0], [211.92448, 8101.0], [223.94295, 19304.0], [225.04277, 8244.0], [225.94009, 15950.0], [229.19476, 6663.0], [240.90929, 6439.0], [241.91696, 541866.0], [242.92032, 32488.0], [243.91408, 347865.0], [244.21399, 13134.0], [244.91745, 20500.0], [245.9111, 54352.0], [251.93748, 6728.0], [257.22623, 11696.0], [259.88275, 13548.0], [261.88052, 17356.0], [268.97821, 12675.0], [269.94836, 381008.0], [270.9516, 33395.0], [271.94546, 246556.0], [272.94907, 16751.0], [273.94244, 31812.0], [277.89368, 73737.0], [279.89072, 73106.0], [281.88782, 18790.0], [287.91391, 8471.0], [297.97955, 174921.0], [298.98257, 14997.0], [299.97653, 108395.0], [300.06042, 20068.0], [300.97998, 10650.0], [301.97369, 11266.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H19ClF3NO3", "inchikey": "ZXQYGBMAQZUVMI-GCMPRSNUSA-N", "smiles": "CC1(C)[C@@H](\\C=C(/Cl)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"75.02607": "Theoretical m/z 75.024618, Mass diff -0.002 (0 ppm), Formula C3H4FO", "77.03859": "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05426": "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "89.0386": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05427": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06997": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04917": "Theoretical m/z 95.049141, Mass diff 0 (0.31 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "109.04479": "Theoretical m/z 109.045353, Mass diff 0 (0 ppm), Formula C7H6F", "114.03384": "Theoretical m/z 114.033822, Mass diff 0 (0.15 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04951": "Theoretical m/z 116.049472, Mass diff 0 (0.32 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "127.03536": "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2", "139.05426": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.05103": "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2", "145.0258": "Theoretical m/z 145.02651, Mass diff 0 (0 ppm), Formula C7H4F3", "152.062": "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN", "153.06979": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.06026": "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl", "159.0416": "Theoretical m/z 159.044604, Mass diff 0.002 (0 ppm), Formula C10H7O2", "161.05722": "Theoretical m/z 161.05726, Mass diff 0 (0.25 ppm), SMILES *C(=CC1C(*)C1(C)C)C(F)(F)F, Annotation [C8H11F3-3H]+, Rule of HR True", "168.05693": "Theoretical m/z 168.056967, Mass diff 0 (0.22 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "169.0647": "Theoretical m/z 169.064792, Mass diff 0 (0.55 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "177.02759": "Theoretical m/z 177.027719, Mass diff 0 (0.73 ppm), SMILES *C1C(C=C(Cl)C(*)(F)F)C1(C)C, Annotation [C8H11ClF2-3H]+, Rule of HR True", "178.06508": "Theoretical m/z 178.062994, Mass diff -0.003 (0 ppm), Formula C10H10O3", "179.06032": "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl", "180.08073": "Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.0647": "Theoretical m/z 181.064798, Mass diff 0 (0.54 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08037": "Theoretical m/z 183.080448, Mass diff 0 (0.42 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.03386": "Theoretical m/z 197.033939, Mass diff 0 (0.4 ppm), SMILES *C1C(C=C(Cl)C(F)(F)F)C1(C)C, Annotation [C8H10ClF3-H]+, Rule of HR True", "206.06004": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "208.07571": "Theoretical m/z 208.075687, Mass diff 0 (0.11 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True", "225.04288": "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl", "314.07883": "Theoretical m/z 314.079274, Mass diff 0 (0 ppm), Formula C18H11F3NO"}, "num_peaks": "41", "compound_name": "lambda-Cyhalothrin", "retention_time": null, "retention_index": 2585.3, "precursor_mz": 449.1003, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02607, 21074.0], [77.03859, 83914.0], [79.05426, 26414.0], [89.0386, 23474.0], [91.05427, 104355.0], [93.06997, 21923.0], [95.04917, 29882.0], [109.04479, 23297.0], [114.03384, 26572.0], [115.05424, 106324.0], [116.04951, 47140.0], [127.03536, 34574.0], [139.05426, 41828.0], [141.05103, 964333.0], [145.0258, 25674.0], [151.02406, 30861.0], [152.062, 254284.0], [153.06979, 169294.0], [154.07324, 23030.0], [155.06026, 22386.0], [159.0416, 34850.0], [161.05722, 300326.0], [168.05693, 68358.0], [169.0647, 105447.0], [177.02759, 26019.0], [178.06508, 33451.0], [179.06032, 35785.0], [180.08073, 329106.0], [181.0647, 2081925.0], [182.06804, 271768.0], [183.08037, 39087.0], [197.03386, 577028.0], [198.03719, 75738.0], [199.03093, 162571.0], [206.06004, 49001.0], [207.06796, 63048.0], [208.07571, 122351.0], [209.08357, 274066.0], [210.08684, 63100.0], [225.04288, 61505.0], [314.07883, 29814.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H14ClF7O2", "inchikey": "ZFHGXWPMULPQSE-WTKPLQERSA-N", "smiles": "CC1=C(F)C(F)=C(COC(=O)C2C(\\C=C(/Cl)C(F)(F)F)C2(C)C)C(F)=C1F", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03858": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "87.02296": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "91.05427": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06993": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "101.01977": "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2", "107.02916": "Theoretical m/z 107.029703, Mass diff 0 (0 ppm), Formula C7H4F", "125.01978": "Theoretical m/z 125.020282, Mass diff 0 (0 ppm), Formula C7H3F2", "127.03537": "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2", "137.01971": "Theoretical m/z 137.020282, Mass diff 0 (0 ppm), Formula C8H3F2", "141.051": "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2", "143.01024": "Theoretical m/z 143.010309, Mass diff 0 (0.48 ppm), SMILES *C=1C(F)=C(*)C(=C(F)C1F)C, Annotation [C7H5F3-3H]+, Rule of HR True", "145.02589": "Theoretical m/z 145.025959, Mass diff 0 (0.47 ppm), SMILES *C=1C(F)=C(*)C(=C(F)C1F)C, Annotation [C7H5F3-H]+, Rule of HR True", "157.02585": "Theoretical m/z 157.025964, Mass diff 0 (0.73 ppm), SMILES *C=1C(F)=C(C(F)=C(F)C1C)C*, Annotation [C8H7F3-3H]+, Rule of HR True", "159.04155": "Theoretical m/z 159.041614, Mass diff 0 (0.4 ppm), SMILES *C=1C(F)=C(C(F)=C(F)C1C)C*, Annotation [C8H7F3-H]+, Rule of HR True", "161.05719": "Theoretical m/z 161.05726, Mass diff 0 (0.43 ppm), SMILES *C(=CC1C(*)C1(C)C)C(F)(F)F, Annotation [C8H11F3-3H]+, Rule of HR True", "163.01645": "Theoretical m/z 163.016544, Mass diff 0 (0.58 ppm), SMILES *C=1C(F)=C(F)C(=C(F)C1F)C, Annotation [C7H4F4-H]+, Rule of HR True", "177.03206": "Theoretical m/z 177.032184, Mass diff 0 (0.7 ppm), SMILES *CC1=C(F)C(F)=C(C(F)=C1F)C, Annotation [C8H6F4-H]+, Rule of HR True", "191.01131": "Theoretical m/z 191.012003, Mass diff 0 (0 ppm), Formula C8H3F4O", "197.03381": "Theoretical m/z 197.033939, Mass diff 0 (0.65 ppm), SMILES *C1C(C=C(Cl)C(F)(F)F)C1(C)C, Annotation [C8H10ClF3-H]+, Rule of HR True", "199.03088": "Theoretical m/z 199.031453, Mass diff 0 (0 ppm), Formula C13H8Cl"}, "num_peaks": "26", "compound_name": "Tefluthrin", "retention_time": null, "retention_index": 1811.8, "precursor_mz": 383.08758, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03858, 280385.0], [87.02296, 197477.0], [91.05427, 592372.0], [93.06993, 244846.0], [101.01977, 347618.0], [107.02916, 336119.0], [125.01978, 262532.0], [127.03537, 2989056.0], [128.03871, 229570.0], [137.01971, 578238.0], [141.051, 5219536.0], [142.05437, 476028.0], [143.01024, 233560.0], [145.02589, 279103.0], [157.02585, 445659.0], [159.04155, 316456.0], [161.05719, 1793897.0], [163.01645, 236417.0], [165.02583, 359237.0], [176.02438, 404157.0], [177.03206, 17756670.0], [178.03536, 1512541.0], [191.01131, 191421.0], [197.03381, 3212558.0], [198.03716, 273577.0], [199.03088, 1031588.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H12Cl2F4O2", "inchikey": "DDVNRFNDOPPVQJ-HQJQHLMTSA-N", "smiles": "CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=C(F)C(F)=CC(F)=C1F", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"72.984": "Theoretical m/z 72.983957, Mass diff 0 (0.59 ppm), SMILES *C(Cl)=CC(*)*, Annotation [C3H5Cl-3H]+, Rule of HR True", "75.00414": "Theoretical m/z 75.004631, Mass diff 0 (0 ppm), Formula C3HF2", "77.03861": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05428": "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7", "81.01356": "Theoretical m/z 81.014053, Mass diff 0 (0 ppm), Formula C5H2F", "81.06994": "Theoretical m/z 81.069878, Mass diff 0 (0.77 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "84.984": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.99969": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "89.03863": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.99474": "Theoretical m/z 92.99521, Mass diff 0 (0 ppm), Formula C3F3", "93.06996": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04919": "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "99.00413": "Theoretical m/z 99.004631, Mass diff 0 (0 ppm), Formula C5HF2", "101.01979": "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2", "108.96071": "Theoretical m/z 108.960636, Mass diff 0 (0.68 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.06489": "Theoretical m/z 109.06479, Mass diff 0 (0.92 ppm), SMILES *C(=O)C1C(C(*)*)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True", "113.00092": "Theoretical m/z 113.001438, Mass diff 0 (0 ppm), Formula C3HF4", "113.01527": "Theoretical m/z 113.015258, Mass diff 0 (0.11 ppm), SMILES *C(Cl)=CC(*)C(*)(C)C, Annotation [C6H11Cl-5H]+, Rule of HR True", "115.03094": "Theoretical m/z 115.030908, Mass diff 0 (0.28 ppm), SMILES *C(Cl)=CC(*)C(*)(C)C, Annotation [C6H11Cl-3H]+, Rule of HR True", "120.96069": "Theoretical m/z 120.960634, Mass diff 0 (0.47 ppm), SMILES *C(*)C(*)C=C(Cl)Cl, Annotation [C4H6Cl2-3H]+, Rule of HR True", "124.9556": "Theoretical m/z 124.956095, Mass diff 0 (0 ppm), Formula C3H3Cl2O", "125.01534": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03094": "Theoretical m/z 127.030908, Mass diff 0 (0.25 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "129.02795": "Theoretical m/z 129.028259, Mass diff 0 (0 ppm), Formula C4H8ClF2", "137.00095": "Theoretical m/z 137.001438, Mass diff 0 (0 ppm), Formula C5HF4", "137.05975": "Theoretical m/z 137.060255, Mass diff 0 (0 ppm), Formula C8H9O2", "141.02591": "Theoretical m/z 141.028259, Mass diff 0.002 (0 ppm), Formula C5H8ClF2", "143.01034": "Theoretical m/z 143.010309, Mass diff 0 (0.22 ppm), SMILES *C1=C(F)C=C(F)C(F)=C1C*, Annotation [C7H5F3-3H]+, Rule of HR True", "153.01015": "Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO", "155.00717": "Theoretical m/z 155.007524, Mass diff 0 (0 ppm), Formula C5H6ClF2O", "160.99196": "Theoretical m/z 160.992481, Mass diff 0 (0 ppm), Formula C7H7Cl2", "163.01645": "Theoretical m/z 163.016544, Mass diff 0 (0.58 ppm), SMILES *CC=1C(F)=C(F)C=C(F)C1F, Annotation [C7H4F4-H]+, Rule of HR True", "176.99576": "Theoretical m/z 176.996353, Mass diff 0 (0 ppm), Formula C7HF4O", "189.03212": "Theoretical m/z 189.032738, Mass diff 0 (0 ppm), Formula C9H5F4", "191.00232": "Theoretical m/z 191.002491, Mass diff 0 (0.89 ppm), SMILES *C(=O)C1C(C=C(Cl)Cl)C1(C)C, Annotation [C8H10Cl2O-H]+, Rule of HR True", "243.07919": "Theoretical m/z 243.079688, Mass diff 0 (0 ppm), Formula C13H11F4", "292.99878": "Theoretical m/z 292.998712, Mass diff 0 (0.23 ppm), SMILES *C(Cl)=CC(*)C(*)C(=O)OCC=1C(F)=C(F)C=C(F)C1F, Annotation [C12H9ClF4O2-3H]+, Rule of HR True", "307.05072": "Theoretical m/z 307.051281, Mass diff 0 (0 ppm), Formula C14H12ClF4O", "335.04565": "Theoretical m/z 335.045642, Mass diff 0 (0.02 ppm), SMILES *C(Cl)=CC1C(C(=O)OCC=2C(F)=C(F)C=C(F)C2F)C1(C)C, Annotation [C15H13ClF4O2-H]+, Rule of HR True"}, "num_peaks": "55", "compound_name": "Transfluthrin", "retention_time": null, "retention_index": 1902.5, "precursor_mz": 338.04614, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[72.984, 135721.0], [75.00414, 219782.0], [77.03861, 315433.0], [79.05428, 257644.0], [81.01356, 97454.0], [81.06994, 152393.0], [84.984, 229683.0], [86.99969, 168153.0], [89.03863, 137478.0], [91.05428, 3563412.0], [92.05762, 315817.0], [92.99474, 83785.0], [93.06996, 335026.0], [95.04919, 129490.0], [99.00413, 221285.0], [101.01979, 117413.0], [108.96071, 248360.0], [109.06489, 358466.0], [110.95774, 222972.0], [112.00748, 80571.0], [113.00092, 81353.0], [113.01527, 193389.0], [115.03094, 103570.0], [119.06043, 291199.0], [120.96069, 114854.0], [122.95774, 176220.0], [124.9556, 85831.0], [125.01534, 365426.0], [127.03094, 3306818.0], [128.03433, 382819.0], [129.02795, 1121039.0], [130.03139, 119634.0], [137.00095, 144372.0], [137.05975, 161977.0], [141.02591, 120028.0], [143.01034, 1309310.0], [144.01375, 84344.0], [149.04486, 111851.0], [153.01015, 198105.0], [155.00717, 75117.0], [160.99196, 75411.0], [163.01645, 7489238.0], [164.01984, 577055.0], [165.00458, 1073062.0], [166.00792, 77233.0], [167.00162, 169406.0], [176.99576, 159450.0], [189.03212, 188907.0], [191.00232, 80325.0], [243.07919, 162500.0], [292.99878, 141189.0], [307.05072, 95586.0], [335.04565, 602262.0], [336.04907, 95435.0], [337.04263, 191767.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H20Cl2O3", "inchikey": "RLLPVAHGXHCWKJ-HKUYNNGSSA-N", "smiles": "CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=CC=CC(OC2=CC=CC=C2)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04646": "Theoretical m/z 78.046403, Mass diff 0 (0.73 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05428": "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "89.03862": "Theoretical m/z 89.038575, Mass diff 0 (0.5 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True", "90.04647": "Theoretical m/z 90.046401, Mass diff 0 (0.77 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-2H]+, Rule of HR False", "91.05429": "Theoretical m/z 91.054226, Mass diff 0 (0.71 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "115.05429": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "127.03095": "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.06209": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "139.05423": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06988": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06985": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.06033": "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl", "155.08548": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "163.00758": "Theoretical m/z 163.007587, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06987": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "181.06476": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "182.07265": "Theoretical m/z 182.072623, Mass diff 0 (0.15 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False", "183.08038": "Theoretical m/z 183.080448, Mass diff 0 (0.37 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "193.07593": "Theoretical m/z 193.078403, Mass diff 0.002 (0 ppm), Formula C12H14Cl", "219.08066": "Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O", "225.04292": "Theoretical m/z 225.04491, Mass diff 0.001 (0 ppm), Formula C9H15Cl2O2", "255.05728": "Theoretical m/z 255.057668, Mass diff 0 (0 ppm), Formula C16H12ClO"}, "num_peaks": "35", "compound_name": "cis-Permethrin", "retention_time": null, "retention_index": 2686.3, "precursor_mz": 375.05478, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.0386, 122044.0], [78.04646, 35948.0], [79.05428, 34425.0], [89.03862, 174542.0], [90.04647, 31073.0], [91.05429, 436047.0], [115.05429, 138131.0], [127.03095, 550642.0], [128.06209, 175988.0], [129.02797, 251794.0], [130.03139, 31150.0], [139.05423, 29418.0], [141.06988, 37237.0], [152.06201, 128686.0], [153.06985, 427458.0], [154.07765, 168769.0], [155.06033, 40228.0], [155.08548, 351746.0], [156.08885, 39178.0], [163.00758, 308163.0], [165.00464, 205199.0], [165.06987, 430868.0], [166.07327, 64548.0], [167.00165, 29505.0], [168.05693, 454171.0], [169.06032, 80604.0], [181.06476, 223111.0], [182.07265, 136206.0], [183.08038, 2873350.0], [184.08372, 449815.0], [193.07593, 32400.0], [218.04939, 30618.0], [219.08066, 36934.0], [225.04292, 31963.0], [255.05728, 70393.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H20Cl2O3", "inchikey": "RLLPVAHGXHCWKJ-MJGOQNOKSA-N", "smiles": "CC1([C@@H]([C@H]1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05428": "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "89.03861": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04646": "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6", "91.05429": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06997": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04922": "Theoretical m/z 95.049141, Mass diff 0 (0.83 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "108.96074": "Theoretical m/z 108.960636, Mass diff 0 (0.96 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.06482": "Theoretical m/z 109.06479, Mass diff 0 (0.27 ppm), SMILES *C(=O)C1C(C(*)*)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True", "115.05427": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "127.03095": "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.06209": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "139.05424": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06988": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06985": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08548": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "163.00758": "Theoretical m/z 163.007587, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06987": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "181.06477": "Theoretical m/z 181.064798, Mass diff 0 (0.15 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "182.07266": "Theoretical m/z 182.072623, Mass diff 0 (0.2 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False", "183.0804": "Theoretical m/z 183.080448, Mass diff 0 (0.26 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "193.07596": "Theoretical m/z 193.078403, Mass diff 0.002 (0 ppm), Formula C12H14Cl", "219.08066": "Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O", "255.0573": "Theoretical m/z 255.057668, Mass diff 0 (0 ppm), Formula C16H12ClO"}, "num_peaks": "39", "compound_name": "trans-Permethrin", "retention_time": null, "retention_index": 2701.9, "precursor_mz": 375.05478, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.0386, 89998.0], [79.05428, 24399.0], [89.03861, 144267.0], [90.04646, 28973.0], [91.05429, 419906.0], [92.05766, 39375.0], [93.06997, 44665.0], [95.04922, 32163.0], [108.96074, 24573.0], [109.06482, 34539.0], [115.05427, 152096.0], [116.0576, 22450.0], [119.06042, 31463.0], [127.03095, 532000.0], [128.06209, 151615.0], [129.02797, 244909.0], [130.0314, 21956.0], [139.05424, 44160.0], [141.06988, 69483.0], [152.06203, 105191.0], [153.06985, 358315.0], [154.07767, 143242.0], [155.08548, 264732.0], [156.08887, 42405.0], [163.00758, 318749.0], [165.00462, 200413.0], [165.06987, 357098.0], [166.07333, 54206.0], [167.00165, 36417.0], [168.05696, 389725.0], [169.06036, 90372.0], [181.06477, 171677.0], [182.07266, 120269.0], [183.0804, 2148120.0], [184.08377, 342251.0], [185.08702, 25043.0], [193.07596, 31093.0], [219.08066, 22534.0], [255.0573, 44634.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H26O3", "inchikey": "ZCVAOQKBXKSDMS-UHFFFAOYSA-N", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03857": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04641": "Theoretical m/z 78.046398, Mass diff 0 (0.15 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-4H]+, Rule of HR False", "79.05422": "Theoretical m/z 79.054223, Mass diff 0 (0.04 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-3H]+, Rule of HR True", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.0855": "Theoretical m/z 83.085524, Mass diff 0 (0.28 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10+H]+, Rule of HR True", "91.05424": "Theoretical m/z 91.054229, Mass diff 0 (0.12 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-5H]+, Rule of HR True", "92.06205": "Theoretical m/z 92.062054, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-4H]+, Rule of HR False", "93.0699": "Theoretical m/z 93.069879, Mass diff 0 (0.23 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-3H]+, Rule of HR True", "94.04133": "Theoretical m/z 94.041313, Mass diff 0 (0.18 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08552": "Theoretical m/z 95.085529, Mass diff 0 (0.09 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-H]+, Rule of HR True", "97.1012": "Theoretical m/z 97.101179, Mass diff 0 (0.22 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12+H]+, Rule of HR True", "104.06192": "Theoretical m/z 104.062052, Mass diff 0 (1.27 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-6H]+, Rule of HR False", "105.06988": "Theoretical m/z 105.069877, Mass diff 0 (0.03 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-5H]+, Rule of HR True", "106.07774": "Theoretical m/z 106.077702, Mass diff 0 (0.36 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-4H]+, Rule of HR False", "107.08551": "Theoretical m/z 107.085527, Mass diff 0 (0.16 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-3H]+, Rule of HR True", "108.05694": "Theoretical m/z 108.056967, Mass diff 0 (0.25 ppm), SMILES *C(=O)C(=C(*)C)CC=C, Annotation [C7H10O-2H]+, Rule of HR False", "109.10114": "Theoretical m/z 109.101175, Mass diff 0 (0.32 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "111.04401": "Theoretical m/z 111.044056, Mass diff 0 (0.41 ppm), SMILES *OC1C(=C(*)C(=O)C1)C, Annotation [C6H8O2-H]+, Rule of HR True", "111.11678": "Theoretical m/z 111.116825, Mass diff 0 (0.4 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-H]+, Rule of HR True", "116.06206": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "119.08556": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.06475": "Theoretical m/z 121.06479, Mass diff 0 (0.33 ppm), SMILES *C(=C(C(=O)C*)CC=C)C, Annotation [C8H12O-3H]+, Rule of HR True", "123.11676": "Theoretical m/z 123.116825, Mass diff 0 (0.53 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "125.0596": "Theoretical m/z 125.059703, Mass diff 0 (0.83 ppm), SMILES *OC1C(=C(C(=O)C1)C*)C, Annotation [C7H10O2-H]+, Rule of HR True", "128.06195": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "133.06482": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "134.07256": "Theoretical m/z 134.072623, Mass diff 0 (0.47 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O-2H]+, Rule of HR False", "135.08032": "Theoretical m/z 135.080448, Mass diff 0 (0.95 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O-H]+, Rule of HR True", "136.08823": "Theoretical m/z 136.088273, Mass diff 0 (0.31 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O]+, Rule of HR False", "149.13231": "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17", "153.09084": "Theoretical m/z 153.091001, Mass diff 0 (1.05 ppm), SMILES *OC1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O2+H]+, Rule of HR True"}, "num_peaks": "51", "compound_name": "cis-Allethrin", "retention_time": null, "retention_index": 2071.8, "precursor_mz": 285.00964, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03857, 28189.0], [78.04641, 3627.0], [79.05422, 114084.0], [80.05756, 7447.0], [80.91576, 5079.0], [81.06988, 167646.0], [82.07324, 15296.0], [83.0855, 5395.0], [91.05424, 44509.0], [92.06205, 7027.0], [93.0699, 41981.0], [94.04133, 7185.0], [95.08552, 41118.0], [96.08888, 4779.0], [97.1012, 8812.0], [104.06192, 2446.0], [105.06988, 26241.0], [106.07774, 3017.0], [107.08551, 15735.0], [108.05694, 20025.0], [109.10114, 7918.0], [111.04401, 2981.0], [111.11678, 5504.0], [116.06206, 2359.0], [119.08556, 7810.0], [121.06475, 17662.0], [122.06799, 2713.0], [123.11676, 161507.0], [124.12018, 16329.0], [125.0596, 5034.0], [128.06195, 4120.0], [130.07761, 2114.0], [133.06482, 5107.0], [134.07256, 3275.0], [135.08032, 5794.0], [136.08823, 33292.0], [137.09152, 6315.0], [149.13231, 2844.0], [150.04417, 5103.0], [153.09084, 12718.0], [168.11429, 5728.0], [193.04967, 3075.0], [210.01076, 3623.0], [221.08417, 4618.0], [223.06361, 4912.0], [240.09386, 3075.0], [252.98322, 1767.0], [285.00964, 7726.0], [326.96594, 1685.0], [356.06967, 6731.0], [417.03497, 1843.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H26O3", "inchikey": "ZCVAOQKBXKSDMS-UHFFFAOYSA-N", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03854": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04639": "Theoretical m/z 78.046398, Mass diff 0 (0.11 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-4H]+, Rule of HR False", "79.05421": "Theoretical m/z 79.054223, Mass diff 0 (0.17 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-3H]+, Rule of HR True", "81.06986": "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08545": "Theoretical m/z 83.085524, Mass diff 0 (0.88 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10+H]+, Rule of HR True", "91.05421": "Theoretical m/z 91.054229, Mass diff 0 (0.21 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-5H]+, Rule of HR True", "93.06988": "Theoretical m/z 93.069879, Mass diff 0 (0.01 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-3H]+, Rule of HR True", "94.04131": "Theoretical m/z 94.041313, Mass diff 0 (-0.03 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.0855": "Theoretical m/z 95.085529, Mass diff 0 (0.3 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-H]+, Rule of HR True", "103.05421": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06985": "Theoretical m/z 105.069877, Mass diff 0 (0.25 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-5H]+, Rule of HR True", "107.08549": "Theoretical m/z 107.085527, Mass diff 0 (0.34 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-3H]+, Rule of HR True", "108.05691": "Theoretical m/z 108.056967, Mass diff 0 (0.53 ppm), SMILES *C(=O)C(=C(*)C)CC=C, Annotation [C7H10O-2H]+, Rule of HR False", "109.10116": "Theoretical m/z 109.101175, Mass diff 0 (0.13 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "111.04398": "Theoretical m/z 111.044056, Mass diff 0 (0.68 ppm), SMILES *OC1C(=C(*)C(=O)C1)C, Annotation [C6H8O2-H]+, Rule of HR True", "111.11684": "Theoretical m/z 111.116825, Mass diff 0 (0.14 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-H]+, Rule of HR True", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.04904": "Theoretical m/z 119.049142, Mass diff 0 (0.86 ppm), SMILES *C1=C(C(=O)CC1*)CC=C, Annotation [C8H10O-3H]+, Rule of HR True", "121.06473": "Theoretical m/z 121.06479, Mass diff 0 (0.5 ppm), SMILES *C(=C(C(=O)C*)CC=C)C, Annotation [C8H12O-3H]+, Rule of HR True", "123.11674": "Theoretical m/z 123.116825, Mass diff 0 (0.69 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "125.05964": "Theoretical m/z 125.059703, Mass diff 0 (0.51 ppm), SMILES *OC1C(=C(C(=O)C1)C*)C, Annotation [C7H10O2-H]+, Rule of HR True", "133.06473": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "135.08037": "Theoretical m/z 135.080448, Mass diff 0 (0.58 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O-H]+, Rule of HR True", "136.08816": "Theoretical m/z 136.088273, Mass diff 0 (0.83 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O]+, Rule of HR False", "139.11165": "Theoretical m/z 139.111738, Mass diff 0 (0.63 ppm), SMILES *C(=O)C1C(C=C(C)C)C1(*)C, Annotation [C9H14O+H]+, Rule of HR True", "153.09082": "Theoretical m/z 153.091001, Mass diff 0 (1.19 ppm), SMILES *OC1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O2+H]+, Rule of HR True", "165.06969": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "237.16348": "Theoretical m/z 237.164326, Mass diff 0 (0 ppm), Formula C18H21"}, "num_peaks": "47", "compound_name": "trans-Allethrin", "retention_time": null, "retention_index": 2075.1, "precursor_mz": 301.05789, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03854, 47154.0], [78.04639, 11001.0], [79.05421, 185043.0], [80.05749, 14070.0], [80.91573, 3163.0], [81.06986, 245694.0], [82.0732, 16380.0], [83.08545, 3569.0], [91.05421, 117345.0], [92.05756, 10904.0], [93.06988, 65191.0], [94.04131, 10420.0], [95.0855, 63316.0], [96.08887, 6089.0], [103.05421, 4124.0], [105.06985, 33523.0], [106.07327, 6329.0], [107.08549, 34703.0], [108.05691, 31851.0], [109.10116, 10746.0], [111.04398, 3585.0], [111.11684, 3119.0], [115.05418, 3425.0], [119.04904, 8690.0], [121.06473, 30147.0], [122.10892, 4851.0], [123.11674, 260756.0], [124.12011, 26556.0], [125.05964, 7241.0], [133.06473, 5951.0], [135.08037, 3383.0], [136.08816, 55709.0], [137.09142, 7685.0], [139.11165, 3724.0], [153.09082, 21039.0], [154.0775, 3701.0], [165.06969, 2825.0], [167.05522, 4493.0], [168.11432, 8785.0], [209.01143, 3741.0], [221.08417, 3143.0], [227.02193, 3590.0], [237.16348, 3050.0], [281.05087, 4505.0], [285.00961, 6199.0], [355.06961, 4563.0], [359.02817, 5503.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-NSHGMRRFSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"71.08553": "Theoretical m/z 71.085524, Mass diff 0 (0.09 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10+H]+, Rule of HR True", "77.03856": "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04641": "Theoretical m/z 78.046403, Mass diff 0 (0.09 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05423": "Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06203": "Theoretical m/z 80.062054, Mass diff 0 (0.3 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "82.0777": "Theoretical m/z 82.077704, Mass diff 0 (0.05 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-2H]+, Rule of HR False", "83.08553": "Theoretical m/z 83.085529, Mass diff 0 (0.01 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.98397": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06205": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06992": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.07774": "Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10", "95.08554": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "97.10124": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "99.11686": "Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15", "103.05421": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06992": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08553": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04942": "Theoretical m/z 116.049472, Mass diff 0 (0.45 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "119.0855": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "123.11676": "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15", "125.01533": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03088": "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "135.1167": "Theoretical m/z 135.116821, Mass diff 0 (-0.9 ppm), SMILES C\\C=C\\C=C1\\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True", "140.04935": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.06984": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.10089": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "153.06972": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.06033": "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl", "163.00751": "Theoretical m/z 163.007587, Mass diff 0 (0.47 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06975": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.00156": "Theoretical m/z 167.003045, Mass diff 0.001 (0 ppm), Formula C6H9Cl2O", "169.06454": "Theoretical m/z 169.064792, Mass diff 0 (1.49 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "173.94968": "Theoretical m/z 173.951344, Mass diff 0.001 (0 ppm), Formula C6H2Cl2NO", "174.99385": "Theoretical m/z 174.995067, Mass diff 0.001 (0 ppm), Formula C10H4ClO", "178.0649": "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3", "179.06033": "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl", "180.08066": "Theoretical m/z 180.08078, Mass diff 0 (-0.67 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06467": "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "197.05963": "Theoretical m/z 197.059701, Mass diff 0 (0.36 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "206.05998": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.03224": "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O", "207.10181": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "208.07565": "Theoretical m/z 208.075687, Mass diff 0 (0.18 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True", "209.08348": "Theoretical m/z 209.083512, Mass diff 0 (0.15 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "221.0843": "Theoretical m/z 221.086381, Mass diff 0.002 (0 ppm), Formula C11H19Cl2", "223.06351": "Theoretical m/z 223.062781, Mass diff 0.001 (3.27 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2-2H]+, Rule of HR False", "225.04283": "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2", "226.04163": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "265.01968": "Theoretical m/z 265.018695, Mass diff -0.002 (0 ppm), Formula C14H11Cl2O", "281.05102": "Theoretical m/z 281.049995, Mass diff -0.002 (0 ppm), Formula C15H15Cl2O", "285.00958": "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO", "301.05817": "Theoretical m/z 301.055081, Mass diff -0.004 (0 ppm), Formula C18H15Cl2", "355.06967": "Theoretical m/z 355.065646, Mass diff -0.005 (0 ppm), Formula C21H17Cl2O"}, "num_peaks": "80", "compound_name": "cis-Cypermethrin_isomer1", "retention_time": null, "retention_index": 2809.3, "precursor_mz": 415.03662, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[71.08553, 9519.0], [73.0468, 6543.0], [75.02607, 13304.0], [76.03078, 5603.0], [77.03856, 50472.0], [78.04641, 10999.0], [79.05423, 85538.0], [80.06203, 4496.0], [81.0699, 16871.0], [82.0777, 6905.0], [83.08553, 8188.0], [84.98397, 4436.0], [89.03857, 6375.0], [91.05425, 23828.0], [92.06205, 17591.0], [93.06992, 48544.0], [94.07774, 72686.0], [95.08554, 20713.0], [96.08881, 5993.0], [97.10124, 5001.0], [99.11686, 4058.0], [103.05421, 5792.0], [105.06992, 15398.0], [107.08553, 13278.0], [115.05421, 32285.0], [116.04942, 19272.0], [119.0855, 4808.0], [123.11676, 7641.0], [125.01533, 5886.0], [127.03088, 102233.0], [128.062, 22950.0], [129.02791, 11900.0], [135.1167, 7001.0], [140.04935, 5764.0], [141.06984, 35669.0], [142.07774, 5538.0], [145.10089, 7786.0], [147.06545, 12140.0], [151.02405, 6605.0], [152.06197, 36771.0], [153.00331, 6812.0], [153.06972, 33055.0], [155.06033, 4182.0], [163.00751, 51893.0], [164.01082, 5093.0], [165.00455, 23021.0], [165.06975, 6434.0], [167.00156, 7461.0], [169.06454, 26034.0], [170.06796, 4715.0], [172.99597, 39000.0], [173.94968, 5611.0], [174.99385, 20628.0], [178.0649, 12688.0], [179.06033, 5617.0], [180.08066, 33155.0], [181.06467, 392954.0], [182.06804, 43407.0], [192.98001, 5461.0], [194.99583, 4050.0], [197.05963, 14743.0], [198.95419, 3943.0], [206.05998, 27828.0], [207.03224, 23960.0], [207.10181, 17154.0], [208.07565, 23728.0], [209.01155, 12704.0], [209.08348, 70404.0], [210.08675, 12542.0], [214.98561, 4107.0], [221.0843, 5177.0], [223.06351, 6795.0], [225.04283, 4609.0], [226.04163, 5544.0], [265.01968, 5158.0], [266.01938, 4396.0], [281.05102, 7803.0], [285.00958, 40974.0], [301.05817, 4633.0], [355.06967, 4065.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-UHFFFAOYSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01511": "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "76.03075": "Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06206": "Theoretical m/z 80.062054, Mass diff 0 (0.08 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08549": "Theoretical m/z 83.085529, Mass diff 0 (0.47 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.9839": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "88.03084": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03854": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06207": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06989": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.08554": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "97.10115": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "103.05426": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.0699": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "108.96059": "Theoretical m/z 108.960636, Mass diff 0 (0.42 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.1012": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "111.11688": "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15", "114.03378": "Theoretical m/z 114.033822, Mass diff 0 (0.37 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04945": "Theoretical m/z 116.049472, Mass diff 0 (0.19 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "125.01535": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03088": "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "127.14812": "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19", "128.06206": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "139.05418": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06978": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06969": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08546": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "163.00752": "Theoretical m/z 163.007587, Mass diff 0 (0.41 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "168.05722": "Theoretical m/z 168.056967, Mass diff 0 (1.5 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "178.07736": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.05977": "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl", "180.08063": "Theoretical m/z 180.08078, Mass diff 0 (-0.83 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06464": "Theoretical m/z 181.064798, Mass diff 0 (0.87 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08025": "Theoretical m/z 183.080448, Mass diff 0 (1.08 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "184.0881": "Theoretical m/z 184.088273, Mass diff 0 (0.94 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O]+, Rule of HR False", "190.06461": "Theoretical m/z 190.062994, Mass diff -0.002 (0 ppm), Formula C11H10O3", "197.05956": "Theoretical m/z 197.059701, Mass diff 0 (0.72 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "206.06014": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.03224": "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O", "207.10194": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "208.03134": "Theoretical m/z 208.029594, Mass diff -0.002 (0 ppm), Formula C8H12Cl2NO", "227.02203": "Theoretical m/z 227.024175, Mass diff 0.002 (0 ppm), Formula C8H13Cl2O3", "265.0199": "Theoretical m/z 265.018695, Mass diff -0.002 (0 ppm), Formula C14H11Cl2O", "355.06976": "Theoretical m/z 355.065646, Mass diff -0.005 (0 ppm), Formula C21H17Cl2O"}, "num_peaks": "72", "compound_name": "trans-Cypermethrin_isomer1", "retention_time": null, "retention_index": 2817.3, "precursor_mz": 402.05316, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.04679, 3509.0], [74.01511, 2261.0], [75.02609, 2869.0], [76.03075, 3016.0], [77.03857, 16047.0], [79.05424, 7453.0], [80.06206, 2388.0], [81.06988, 2519.0], [83.08549, 7231.0], [84.9839, 1955.0], [88.03084, 2517.0], [89.03854, 3574.0], [91.05425, 101230.0], [92.06207, 9216.0], [93.06989, 9131.0], [95.08554, 4709.0], [97.10115, 2066.0], [103.05426, 2120.0], [105.0699, 3128.0], [108.96059, 5691.0], [109.1012, 12494.0], [110.95766, 3904.0], [111.11688, 4360.0], [114.03378, 8329.0], [115.05421, 10458.0], [116.04945, 10456.0], [119.08559, 8639.0], [125.01535, 4442.0], [127.03088, 134997.0], [127.14812, 1974.0], [128.06206, 14550.0], [129.02791, 44678.0], [139.05418, 5345.0], [141.06978, 13197.0], [142.07317, 2650.0], [151.024, 6578.0], [152.06195, 34139.0], [153.00328, 2060.0], [153.06969, 19302.0], [154.07759, 3718.0], [155.08546, 1757.0], [163.00752, 74164.0], [164.01102, 4619.0], [165.00453, 45763.0], [167.00159, 8144.0], [167.05534, 8536.0], [168.05722, 8969.0], [169.03461, 12391.0], [171.01372, 3002.0], [178.07736, 1802.0], [179.05977, 1728.0], [180.08063, 25663.0], [181.06464, 155107.0], [182.06812, 22920.0], [183.08025, 2917.0], [184.0881, 1895.0], [190.06461, 1757.0], [197.05956, 5178.0], [206.06014, 12266.0], [207.03224, 2283.0], [207.10194, 5075.0], [208.03134, 6571.0], [209.01152, 2267.0], [209.08368, 31139.0], [210.08688, 4182.0], [227.02203, 19844.0], [241.09155, 2702.0], [251.85982, 2059.0], [265.0199, 4373.0], [266.01984, 2284.0], [299.06152, 3833.0], [355.06976, 2155.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-NSHGMRRFSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"76.03075": "Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "82.07768": "Theoretical m/z 82.077704, Mass diff 0 (0.29 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-2H]+, Rule of HR False", "88.03082": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03859": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06996": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "97.10124": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "108.96067": "Theoretical m/z 108.960636, Mass diff 0 (0.31 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.10117": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "111.11683": "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15", "113.03851": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "114.03384": "Theoretical m/z 114.033822, Mass diff 0 (0.15 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.03095": "Theoretical m/z 115.030908, Mass diff 0 (0.37 ppm), SMILES *C(Cl)=CC(*)C(*)(C)C, Annotation [C6H11Cl-3H]+, Rule of HR True", "116.04947": "Theoretical m/z 116.049472, Mass diff 0 (0.02 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "119.08545": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "123.11667": "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15", "127.03088": "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.06203": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "131.04927": "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O", "131.08554": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "139.05424": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "153.06978": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.0855": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "163.00751": "Theoretical m/z 163.007587, Mass diff 0 (0.47 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "168.05701": "Theoretical m/z 168.056967, Mass diff 0 (0.25 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "178.06509": "Theoretical m/z 178.062994, Mass diff -0.003 (0 ppm), Formula C10H10O3", "178.96446": "Theoretical m/z 178.96666, Mass diff 0.002 (0 ppm), Formula C6H5Cl2O2", "179.06035": "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl", "180.08069": "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "180.98021": "Theoretical m/z 180.98231, Mass diff 0.002 (0 ppm), Formula C6H7Cl2O2", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "192.00035": "Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16", "196.97522": "Theoretical m/z 196.977224, Mass diff 0.001 (0 ppm), Formula C6H7Cl2O3", "197.05966": "Theoretical m/z 197.059701, Mass diff 0 (0.21 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "197.97456": "Theoretical m/z 197.974666, Mass diff 0 (0 ppm), Formula C11HClNO", "198.06744": "Theoretical m/z 198.067526, Mass diff 0 (0.44 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "207.03229": "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O", "207.1019": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "209.08345": "Theoretical m/z 209.083512, Mass diff 0 (0.3 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "222.08366": "Theoretical m/z 222.08163, Mass diff -0.003 (0 ppm), Formula C10H18Cl2N", "223.0634": "Theoretical m/z 223.062781, Mass diff 0.001 (2.78 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2-2H]+, Rule of HR False", "228.02101": "Theoretical m/z 228.021617, Mass diff 0 (0 ppm), Formula C13H7ClNO", "248.98839": "Theoretical m/z 248.987395, Mass diff -0.002 (0 ppm), Formula C13H7Cl2O", "250.96756": "Theoretical m/z 250.968853, Mass diff 0.001 (0 ppm), Formula C18Cl", "265.01987": "Theoretical m/z 265.018695, Mass diff -0.002 (0 ppm), Formula C14H11Cl2O", "281.05106": "Theoretical m/z 281.049995, Mass diff -0.002 (0 ppm), Formula C15H15Cl2O", "301.05823": "Theoretical m/z 301.055081, Mass diff -0.004 (0 ppm), Formula C18H15Cl2", "302.05862": "Theoretical m/z 302.057855, Mass diff 0.001 (2.53 ppm), SMILES *OC1=CC=CC(=C1)C(C#N)OC(=O)C2C(C=C(*)Cl)C2(C)C, Annotation [C16H16ClNO3-3H]+, Rule of HR True", "341.01758": "Theoretical m/z 341.01361, Mass diff -0.005 (0 ppm), Formula C19H11Cl2O2", "355.06979": "Theoretical m/z 355.065646, Mass diff -0.005 (0 ppm), Formula C21H17Cl2O", "361.02551": "Theoretical m/z 361.018695, Mass diff -0.007 (0 ppm), Formula C22H11Cl2O"}, "num_peaks": "95", "compound_name": "cis-Cypermethrin_isomer2", "retention_time": null, "retention_index": 2831.8, "precursor_mz": 415.03766, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02606, 2479.0], [76.03075, 5060.0], [77.03857, 30262.0], [79.05425, 9764.0], [79.92562, 2559.0], [80.91579, 3733.0], [81.0699, 2274.0], [82.07768, 2193.0], [88.03082, 4924.0], [89.03859, 7018.0], [91.05426, 40841.0], [92.05766, 8519.0], [93.06996, 7515.0], [97.10124, 3178.0], [98.03635, 2416.0], [108.96067, 5015.0], [109.10117, 10180.0], [110.10908, 2219.0], [110.95767, 3711.0], [111.11683, 3690.0], [113.03851, 2012.0], [114.03384, 7723.0], [115.03095, 4045.0], [116.04947, 10707.0], [118.99786, 1934.0], [119.08545, 10171.0], [120.97701, 5015.0], [123.11667, 2746.0], [127.03088, 116149.0], [128.06203, 15531.0], [129.02792, 39836.0], [130.07767, 2397.0], [131.04927, 5666.0], [131.08554, 6570.0], [133.01347, 3152.0], [135.06244, 1804.0], [139.05424, 5494.0], [142.07771, 3623.0], [146.93837, 1912.0], [149.04478, 6348.0], [153.00304, 2845.0], [153.06978, 29359.0], [155.0855, 7731.0], [156.03806, 2969.0], [163.00751, 67781.0], [164.01086, 4341.0], [165.00459, 47240.0], [166.00784, 2732.0], [167.00146, 5586.0], [168.05701, 9867.0], [171.95164, 3433.0], [178.06509, 5988.0], [178.96446, 2215.0], [179.06035, 4485.0], [180.08069, 22605.0], [180.98021, 2986.0], [181.06468, 170043.0], [182.06808, 3574.0], [191.00093, 6119.0], [192.00035, 3319.0], [193.04985, 2668.0], [194.99602, 3895.0], [196.97522, 2164.0], [197.05966, 14805.0], [197.97456, 2704.0], [198.06744, 4705.0], [207.03229, 40969.0], [207.1019, 12659.0], [208.03154, 12792.0], [209.01154, 9948.0], [209.08345, 26375.0], [210.08666, 2158.0], [211.06046, 6684.0], [222.08366, 2552.0], [223.0634, 4123.0], [228.02101, 3223.0], [248.98839, 2886.0], [250.96756, 3242.0], [265.01987, 2606.0], [266.01932, 2399.0], [281.05106, 13683.0], [282.04999, 6076.0], [295.10315, 2243.0], [301.05823, 1745.0], [302.05862, 3225.0], [341.01758, 4932.0], [355.06979, 3015.0], [356.06943, 2705.0], [361.02551, 1956.0], [415.03766, 2093.0], [415.10611, 2925.0], [416.03723, 1940.0], [418.99466, 1995.0], [429.08844, 5174.0], [489.12549, 1773.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-UHFFFAOYSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"70.07774": "Theoretical m/z 70.077698, Mass diff 0 (0.59 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10]+, Rule of HR False", "73.0284": "Theoretical m/z 73.028954, Mass diff 0 (0 ppm), Formula C3H5O2", "74.01511": "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04643": "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05423": "Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06201": "Theoretical m/z 80.062054, Mass diff 0 (0.55 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False", "81.06991": "Theoretical m/z 81.069878, Mass diff 0 (0.4 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "84.09341": "Theoretical m/z 84.093354, Mass diff 0 (0.67 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12]+, Rule of HR False", "87.04411": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "89.03859": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06204": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06991": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04135": "Theoretical m/z 94.041313, Mass diff 0 (0.39 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08554": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "100.05191": "Theoretical m/z 100.051878, Mass diff 0 (0.32 ppm), SMILES *OC(=O)C(*)C(*)(C)C, Annotation [C5H10O2-2H]+, Rule of HR False", "102.04644": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "104.062": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06989": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.07782": "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10", "107.04913": "Theoretical m/z 107.049141, Mass diff 0 (-0.1 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.96064": "Theoretical m/z 108.960636, Mass diff 0 (0.04 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.10128": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "114.03393": "Theoretical m/z 114.033822, Mass diff 0 (0.94 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04948": "Theoretical m/z 116.049472, Mass diff 0 (0.06 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "117.06986": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.05701": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "121.06468": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "127.03089": "Theoretical m/z 127.030908, Mass diff 0 (0.14 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "131.08556": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "133.06482": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "135.11687": "Theoretical m/z 135.116821, Mass diff 0 (0.36 ppm), SMILES C\\C=C\\C=C1\\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True", "137.13235": "Theoretical m/z 137.133026, Mass diff 0 (0 ppm), Formula C10H17", "139.05421": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06982": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "143.08553": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "145.10126": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "147.06552": "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO", "147.11678": "Theoretical m/z 147.117375, Mass diff 0 (0 ppm), Formula C11H15", "149.13258": "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17", "153.06984": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.0603": "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl", "155.08553": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "161.13261": "Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17", "163.00749": "Theoretical m/z 163.007587, Mass diff 0 (0.6 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "163.05417": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "163.14807": "Theoretical m/z 163.148676, Mass diff 0 (0 ppm), Formula C12H19", "165.06973": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "168.0571": "Theoretical m/z 168.056967, Mass diff 0 (0.79 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "169.06461": "Theoretical m/z 169.064792, Mass diff 0 (1.08 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "173.1324": "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17", "175.14815": "Theoretical m/z 175.148676, Mass diff 0 (0 ppm), Formula C13H19", "179.08539": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "180.08069": "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "184.0332": "Theoretical m/z 184.029594, Mass diff -0.004 (0 ppm), Formula C6H12Cl2NO", "184.08801": "Theoretical m/z 184.088273, Mass diff 0 (1.43 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O]+, Rule of HR False", "193.97964": "Theoretical m/z 193.979752, Mass diff 0 (0 ppm), Formula C12HClN", "195.99545": "Theoretical m/z 195.995402, Mass diff -0.001 (0 ppm), Formula C12H3ClN", "196.9751": "Theoretical m/z 196.977224, Mass diff 0.002 (0 ppm), Formula C6H7Cl2O3", "197.05962": "Theoretical m/z 197.059701, Mass diff 0 (0.41 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "199.0928": "Theoretical m/z 199.088968, Mass diff -0.004 (0 ppm), Formula C11H16ClO", "201.03603": "Theoretical m/z 201.03404, Mass diff -0.003 (0 ppm), Formula C15H5O", "206.05988": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.10191": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "208.03139": "Theoretical m/z 208.029594, Mass diff -0.002 (0 ppm), Formula C8H12Cl2NO", "209.08369": "Theoretical m/z 209.083512, Mass diff 0 (0.85 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "212.98785": "Theoretical m/z 212.987395, Mass diff -0.001 (0 ppm), Formula C10H7Cl2O", "214.98572": "Theoretical m/z 214.989982, Mass diff 0.004 (0 ppm), Formula C12H4ClO2", "225.04286": "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2", "225.07803": "Theoretical m/z 225.078431, Mass diff 0 (1.78 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2]+, Rule of HR False", "228.021": "Theoretical m/z 228.021617, Mass diff 0 (0 ppm), Formula C13H7ClNO", "248.98802": "Theoretical m/z 248.987395, Mass diff -0.001 (0 ppm), Formula C13H7Cl2O", "266.01968": "Theoretical m/z 266.024203, Mass diff 0.004 (0 ppm), Formula C18H4NO2", "266.99912": "Theoretical m/z 267.000153, Mass diff 0 (0 ppm), Formula C19H4Cl", "268.97855": "Theoretical m/z 268.979417, Mass diff 0 (0 ppm), Formula C18H2ClO", "271.02768": "Theoretical m/z 271.02926, Mass diff 0.001 (0 ppm), Formula C13H13Cl2O2", "279.07223": "Theoretical m/z 279.070731, Mass diff -0.002 (0 ppm), Formula C16H17Cl2", "281.05112": "Theoretical m/z 281.049995, Mass diff -0.002 (0 ppm), Formula C15H15Cl2O", "283.03046": "Theoretical m/z 283.031453, Mass diff 0 (0 ppm), Formula C20H8Cl", "285.00964": "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO", "285.07953": "Theoretical m/z 285.081296, Mass diff 0.001 (0 ppm), Formula C15H19Cl2O", "324.98648": "Theoretical m/z 324.98231, Mass diff -0.005 (0 ppm), Formula C18H7Cl2O2", "326.96594": "Theoretical m/z 326.961574, Mass diff -0.005 (0 ppm), Formula C17H5Cl2O3", "327.03546": "Theoretical m/z 327.034345, Mass diff -0.002 (0 ppm), Formula C19H13Cl2O", "342.99686": "Theoretical m/z 342.992875, Mass diff -0.005 (0 ppm), Formula C18H9Cl2O3", "361.02506": "Theoretical m/z 361.018695, Mass diff -0.007 (0 ppm), Formula C22H11Cl2O"}, "num_peaks": "141", "compound_name": "trans-Cypermethrin_isomer2", "retention_time": null, "retention_index": 2841.7, "precursor_mz": 415.03699, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[70.07774, 387.0], [73.0284, 1680.0], [74.01511, 790.0], [75.02606, 2066.0], [76.03075, 830.0], [77.03857, 6113.0], [78.04643, 2696.0], [79.05423, 4449.0], [80.06201, 907.0], [80.91578, 1713.0], [81.06991, 3076.0], [81.92355, 1232.0], [84.09341, 644.0], [87.04411, 2008.0], [89.03859, 1487.0], [91.05426, 28205.0], [92.06204, 2611.0], [93.06991, 3649.0], [94.04135, 3047.0], [95.08554, 4562.0], [96.08891, 1586.0], [100.05191, 378.0], [102.04644, 789.0], [104.062, 1408.0], [105.06989, 4722.0], [106.07782, 885.0], [107.04913, 12008.0], [108.96064, 1208.0], [109.10128, 5701.0], [114.03393, 2279.0], [115.05424, 7598.0], [116.04948, 6013.0], [117.01867, 700.0], [117.06986, 3548.0], [118.07323, 2268.0], [119.08559, 3319.0], [120.05701, 1622.0], [121.06468, 985.0], [126.04633, 954.0], [127.03089, 37317.0], [128.062, 4431.0], [129.02788, 13118.0], [130.07761, 978.0], [131.08556, 1414.0], [133.01355, 810.0], [133.06482, 3957.0], [135.11687, 864.0], [137.0085, 715.0], [137.13235, 1233.0], [138.98779, 429.0], [139.05421, 2414.0], [140.06206, 821.0], [141.06982, 12231.0], [142.07777, 2574.0], [143.08553, 2508.0], [145.10126, 1539.0], [147.06552, 1339.0], [147.11678, 701.0], [149.13258, 730.0], [150.0444, 755.0], [151.02403, 1825.0], [152.06195, 8863.0], [153.06984, 7239.0], [154.07762, 1360.0], [154.98247, 1118.0], [155.0603, 2595.0], [155.08553, 3869.0], [156.09312, 594.0], [157.04588, 15151.0], [161.13261, 771.0], [163.00749, 21020.0], [163.05417, 1652.0], [163.14807, 1346.0], [164.01065, 799.0], [164.94879, 3281.0], [165.00453, 11706.0], [165.06973, 2089.0], [165.16365, 416.0], [167.00172, 2043.0], [168.0571, 4927.0], [169.03462, 9278.0], [169.06461, 9382.0], [171.95175, 1742.0], [173.1324, 479.0], [175.14815, 531.0], [179.08539, 789.0], [180.08069, 6679.0], [181.06468, 35788.0], [182.06798, 5706.0], [184.0332, 3314.0], [184.08801, 3326.0], [191.00099, 1197.0], [192.00058, 453.0], [193.97964, 420.0], [195.99545, 829.0], [196.9751, 3226.0], [197.05962, 5945.0], [198.95433, 3122.0], [199.0928, 6009.0], [201.03603, 450.0], [201.16351, 589.0], [202.07754, 644.0], [206.05988, 6096.0], [207.10191, 1505.0], [208.03139, 1951.0], [209.01154, 747.0], [209.08369, 18868.0], [210.08688, 3123.0], [212.98785, 2222.0], [213.04038, 1102.0], [214.98572, 1209.0], [225.04286, 13505.0], [225.07803, 4373.0], [226.04179, 2950.0], [228.021, 1588.0], [248.98802, 2700.0], [266.01968, 462.0], [266.99912, 1961.0], [267.99829, 1626.0], [268.97855, 2959.0], [271.02768, 687.0], [279.07223, 434.0], [281.05112, 1462.0], [283.03046, 2330.0], [284.02988, 1692.0], [285.00964, 587.0], [285.07953, 1070.0], [286.00906, 475.0], [295.10303, 2431.0], [324.98648, 1980.0], [326.96594, 1368.0], [327.03546, 724.0], [339.03839, 687.0], [342.99686, 985.0], [357.0661, 2511.0], [359.02835, 3686.0], [361.02506, 1599.0], [400.98431, 928.0], [415.03699, 1393.0], [416.10632, 913.0], [491.12134, 551.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-QSFXBCCZSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01516": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "77.03863": "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04647": "Theoretical m/z 78.046403, Mass diff 0 (0.86 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "83.08559": "Theoretical m/z 83.085529, Mass diff 0 (0.73 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.98397": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "89.03864": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05431": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06998": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.0414": "Theoretical m/z 94.041313, Mass diff 0 (0.92 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "104.06209": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "107.04917": "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "107.08559": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "108.09358": "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12", "108.96073": "Theoretical m/z 108.960636, Mass diff 0 (0.86 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "115.05425": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.08551": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.05713": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "125.01531": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03095": "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "135.0625": "Theoretical m/z 135.061003, Mass diff -0.002 (0 ppm), Formula C9H8F", "139.05424": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "152.06206": "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN", "159.06033": "Theoretical m/z 159.061003, Mass diff 0 (0 ppm), Formula C11H8F", "161.13252": "Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17", "163.00761": "Theoretical m/z 163.007587, Mass diff 0 (0.14 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "166.07758": "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10", "169.06454": "Theoretical m/z 169.064792, Mass diff 0 (1.49 ppm), SMILES *C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "170.05272": "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N", "171.06052": "Theoretical m/z 171.061003, Mass diff 0 (0 ppm), Formula C12H8F", "178.07768": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "183.08054": "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O", "184.0881": "Theoretical m/z 184.089302, Mass diff 0.001 (0 ppm), Formula C10H15ClN", "198.07159": "Theoretical m/z 198.071903, Mass diff 0 (0 ppm), Formula C13H9FN", "199.05534": "Theoretical m/z 199.055368, Mass diff 0 (0.14 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True", "205.05299": "Theoretical m/z 205.052212, Mass diff 0.001 (3.79 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-4H]+, Rule of HR False", "206.06009": "Theoretical m/z 206.060037, Mass diff 0 (0.26 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.03238": "Theoretical m/z 207.032629, Mass diff 0 (1.2 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "210.99104": "Theoretical m/z 210.995067, Mass diff 0.003 (0 ppm), Formula C13H4ClO", "215.05035": "Theoretical m/z 215.050287, Mass diff 0 (0.29 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-3H]+, Rule of HR True", "216.05824": "Theoretical m/z 216.058112, Mass diff 0 (0.59 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False", "223.06384": "Theoretical m/z 223.062781, Mass diff 0.001 (4.75 ppm), SMILES *OC(C#N)C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C14H11NO2-2H]+, Rule of HR False", "224.05051": "Theoretical m/z 224.051167, Mass diff 0 (0 ppm), Formula C14H7FNO", "226.04163": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "227.0222": "Theoretical m/z 227.026368, Mass diff 0.004 (0 ppm), Formula C14H8ClO", "227.0398": "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO", "285.07965": "Theoretical m/z 285.07956, Mass diff 0 (0.32 ppm), SMILES *C(*)C(=O)OC(C#N)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C16H12FNO3]+, Rule of HR False", "300.06085": "Theoretical m/z 300.059145, Mass diff -0.002 (0 ppm), Formula C17H12ClFNO"}, "num_peaks": "66", "compound_name": "cis-Cyfluthrin_isomer1", "retention_time": null, "retention_index": 2764.2, "precursor_mz": 401.0545, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01516, 3085.0], [75.02612, 5837.0], [77.03863, 3309.0], [78.04647, 7019.0], [78.91786, 2764.0], [83.08559, 5681.0], [84.98397, 3372.0], [87.04411, 2496.0], [89.03864, 2790.0], [91.05431, 104071.0], [92.05766, 13388.0], [93.06998, 6598.0], [93.9414, 2724.0], [94.0414, 10717.0], [104.06209, 2446.0], [107.04917, 5222.0], [107.08559, 5580.0], [108.09358, 2718.0], [108.96073, 2148.0], [115.05425, 3744.0], [119.08551, 7665.0], [120.05713, 2961.0], [125.01531, 2376.0], [127.03095, 113874.0], [129.02802, 38935.0], [135.0625, 2059.0], [139.05424, 6908.0], [149.04491, 4342.0], [151.02414, 13757.0], [152.06206, 4237.0], [159.06033, 2846.0], [161.13252, 2200.0], [163.00761, 69958.0], [164.01088, 3431.0], [165.00465, 35079.0], [166.07758, 1999.0], [169.03467, 11647.0], [169.06454, 10267.0], [170.05272, 13845.0], [171.06052, 6825.0], [177.05727, 3428.0], [178.07768, 5743.0], [183.08054, 2972.0], [184.0881, 9243.0], [198.07159, 13404.0], [199.05534, 85192.0], [200.05859, 18126.0], [205.05299, 2987.0], [206.06009, 190039.0], [207.03238, 32947.0], [207.06338, 10910.0], [210.99104, 2988.0], [211.06055, 3391.0], [215.05035, 6742.0], [216.05824, 3291.0], [223.06384, 13436.0], [224.05051, 4861.0], [226.04163, 2447.0], [227.0222, 37560.0], [227.0398, 23460.0], [228.07744, 3209.0], [285.07965, 2812.0], [300.06085, 2408.0], [313.11368, 2626.0], [342.99674, 3076.0], [344.97629, 2326.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-ZAAXVRCTSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"71.08553": "Theoretical m/z 71.085524, Mass diff 0 (0.09 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10+H]+, Rule of HR True", "75.02609": "Theoretical m/z 75.024618, Mass diff -0.002 (0 ppm), Formula C3H4FO", "77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06991": "Theoretical m/z 81.069878, Mass diff 0 (0.4 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "82.07772": "Theoretical m/z 82.077704, Mass diff 0 (0.2 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-2H]+, Rule of HR False", "83.08553": "Theoretical m/z 83.085529, Mass diff 0 (0.01 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.98392": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "85.1012": "Theoretical m/z 85.101179, Mass diff 0 (0.25 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12+H]+, Rule of HR True", "89.03859": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06206": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06994": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04137": "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08559": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "98.99971": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "105.06991": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04919": "Theoretical m/z 107.049141, Mass diff 0 (0.46 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.96065": "Theoretical m/z 108.960636, Mass diff 0 (0.13 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.0649": "Theoretical m/z 109.06479, Mass diff 0 (1.01 ppm), SMILES *C(=O)C1C(C(*)*)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "121.06478": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "125.01537": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03091": "Theoretical m/z 127.030908, Mass diff 0 (0.02 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.06203": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "130.06529": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "132.02443": "Theoretical m/z 132.024408, Mass diff 0 (0.17 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-3H]+, Rule of HR True", "133.04472": "Theoretical m/z 133.045353, Mass diff 0 (0 ppm), Formula C9H6F", "134.04019": "Theoretical m/z 134.040058, Mass diff 0 (0.99 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-H]+, Rule of HR True", "135.06249": "Theoretical m/z 135.061003, Mass diff -0.002 (0 ppm), Formula C9H8F", "139.05418": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "159.06036": "Theoretical m/z 159.061003, Mass diff 0 (0 ppm), Formula C11H8F", "163.00754": "Theoretical m/z 163.007587, Mass diff 0 (0.29 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "169.06453": "Theoretical m/z 169.064792, Mass diff 0 (1.55 ppm), SMILES *C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "170.05249": "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N", "171.06046": "Theoretical m/z 171.061003, Mass diff 0 (0 ppm), Formula C12H8F", "177.05739": "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3", "178.07767": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.04915": "Theoretical m/z 179.04969, Mass diff 0 (0 ppm), Formula C13H7O", "181.06474": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "186.04733": "Theoretical m/z 186.047553, Mass diff 0 (1.2 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-2H]+, Rule of HR False", "187.05502": "Theoretical m/z 187.055378, Mass diff 0 (1.91 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-H]+, Rule of HR True", "198.07117": "Theoretical m/z 198.06808, Mass diff -0.004 (0 ppm), Formula C13H10O2", "199.05527": "Theoretical m/z 199.055368, Mass diff 0 (0.49 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True", "206.06003": "Theoretical m/z 206.060037, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.03232": "Theoretical m/z 207.032629, Mass diff 0 (1.49 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "210.99075": "Theoretical m/z 210.992875, Mass diff 0.002 (0 ppm), Formula C7H9Cl2O3", "215.05022": "Theoretical m/z 215.050287, Mass diff 0 (0.31 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-3H]+, Rule of HR True", "216.05827": "Theoretical m/z 216.058112, Mass diff 0 (0.73 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False", "224.05057": "Theoretical m/z 224.047344, Mass diff -0.004 (0 ppm), Formula C14H8O3", "225.04286": "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2", "226.04178": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "227.02212": "Theoretical m/z 227.024175, Mass diff 0.002 (0 ppm), Formula C8H13Cl2O3", "227.03966": "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO", "267.99799": "Theoretical m/z 267.996545, Mass diff -0.002 (0 ppm), Formula C15H4ClFNO", "268.97839": "Theoretical m/z 268.979417, Mass diff 0 (0 ppm), Formula C18H2ClO", "283.03049": "Theoretical m/z 283.031453, Mass diff 0 (0 ppm), Formula C20H8Cl"}, "num_peaks": "77", "compound_name": "trans-Cyfluthrin_isomer1", "retention_time": null, "retention_index": 2779.2, "precursor_mz": 401.05386, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[71.08553, 5654.0], [75.02609, 9982.0], [77.03858, 23059.0], [79.05425, 13334.0], [81.06991, 6305.0], [82.07772, 2814.0], [83.08553, 4858.0], [84.98392, 3303.0], [85.1012, 8366.0], [89.03859, 2585.0], [91.05428, 148204.0], [92.06206, 12517.0], [93.06994, 12385.0], [94.04137, 3441.0], [95.08559, 9405.0], [98.99971, 2559.0], [105.06991, 5326.0], [107.04919, 4750.0], [108.96065, 8612.0], [109.0649, 18323.0], [110.95779, 7642.0], [115.05418, 2484.0], [119.06031, 13834.0], [120.97719, 3115.0], [121.06478, 8601.0], [125.01537, 7569.0], [127.03091, 192499.0], [128.06203, 24238.0], [129.02795, 61862.0], [130.06529, 3159.0], [132.02443, 10838.0], [133.04472, 14805.0], [134.04019, 4536.0], [135.06249, 2560.0], [139.05418, 9493.0], [151.02405, 19048.0], [153.0034, 5664.0], [159.06036, 14681.0], [163.00754, 103177.0], [164.01076, 6876.0], [165.00456, 64242.0], [166.00794, 3034.0], [167.0016, 11619.0], [167.0553, 7972.0], [169.03462, 11413.0], [169.06453, 11784.0], [170.05249, 25181.0], [171.06046, 10416.0], [172.06799, 2355.0], [177.05739, 9944.0], [178.07767, 2926.0], [179.04915, 16319.0], [181.06474, 3814.0], [186.04733, 4016.0], [187.05502, 6255.0], [198.07117, 17756.0], [199.05527, 155880.0], [200.0585, 19907.0], [206.06003, 234217.0], [207.03232, 29200.0], [207.06331, 36186.0], [209.01152, 2624.0], [210.99075, 4236.0], [211.06047, 4170.0], [215.05022, 16705.0], [216.05827, 4818.0], [224.05057, 6614.0], [225.04286, 2917.0], [226.04178, 39322.0], [227.02212, 35676.0], [227.03966, 30702.0], [228.02115, 7105.0], [228.03928, 6125.0], [229.0015, 2603.0], [267.99799, 3124.0], [268.97839, 5515.0], [283.03049, 5800.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-CVAIRZPRSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"71.08554": "Theoretical m/z 71.085524, Mass diff 0 (0.23 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10+H]+, Rule of HR True", "74.01513": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "76.03078": "Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03859": "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "83.08554": "Theoretical m/z 83.085529, Mass diff 0 (0.13 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.0934": "Theoretical m/z 84.093354, Mass diff 0 (0.55 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12]+, Rule of HR False", "85.10123": "Theoretical m/z 85.101179, Mass diff 0 (0.6 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12+H]+, Rule of HR True", "87.04417": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "89.03864": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05429": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06206": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "103.05426": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06214": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "108.96072": "Theoretical m/z 108.960636, Mass diff 0 (0.77 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "111.11694": "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15", "116.0621": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06992": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "121.06479": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.11684": "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15", "127.03093": "Theoretical m/z 127.030908, Mass diff 0 (0.17 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "127.14804": "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19", "130.03131": "Theoretical m/z 130.029289, Mass diff -0.003 (0 ppm), Formula C8H4NO", "131.08556": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "132.02457": "Theoretical m/z 132.024408, Mass diff 0 (1.23 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-3H]+, Rule of HR True", "134.03998": "Theoretical m/z 134.040058, Mass diff 0 (0.58 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-H]+, Rule of HR True", "139.05426": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "147.06558": "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO", "147.11685": "Theoretical m/z 147.117375, Mass diff 0 (0 ppm), Formula C11H15", "152.06223": "Theoretical m/z 152.06423, Mass diff 0.001 (0 ppm), Formula C6H12ClFN", "154.0777": "Theoretical m/z 154.07988, Mass diff 0.002 (0 ppm), Formula C6H14ClFN", "163.00755": "Theoretical m/z 163.007587, Mass diff 0 (0.23 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06984": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "170.05261": "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N", "177.05737": "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3", "178.0778": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.08537": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "181.06454": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "183.08037": "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O", "186.04735": "Theoretical m/z 186.047553, Mass diff 0 (1.09 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-2H]+, Rule of HR False", "196.97519": "Theoretical m/z 196.977224, Mass diff 0.001 (0 ppm), Formula C6H7Cl2O3", "197.97458": "Theoretical m/z 197.974666, Mass diff 0 (0 ppm), Formula C11HClNO", "206.06004": "Theoretical m/z 206.060037, Mass diff 0 (0.01 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.03236": "Theoretical m/z 207.032629, Mass diff 0 (1.3 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "208.03149": "Theoretical m/z 208.03293, Mass diff 0.001 (0 ppm), Formula C11H8ClFN", "210.99095": "Theoretical m/z 210.992875, Mass diff 0.001 (0 ppm), Formula C7H9Cl2O3", "216.05847": "Theoretical m/z 216.058112, Mass diff 0 (1.66 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False", "223.06377": "Theoretical m/z 223.062781, Mass diff 0.001 (4.43 ppm), SMILES *OC(C#N)C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C14H11NO2-2H]+, Rule of HR False", "226.04187": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "227.03975": "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO", "228.02124": "Theoretical m/z 228.021617, Mass diff 0 (0 ppm), Formula C13H7ClNO", "265.02002": "Theoretical m/z 265.019838, Mass diff -0.001 (0 ppm), Formula C11H12Cl2FO2", "285.00973": "Theoretical m/z 285.010717, Mass diff 0 (0 ppm), Formula C19H6ClO", "300.06073": "Theoretical m/z 300.059145, Mass diff -0.002 (0 ppm), Formula C17H12ClFNO", "301.05826": "Theoretical m/z 301.056224, Mass diff -0.003 (0 ppm), Formula C15H16Cl2FO", "327.03558": "Theoretical m/z 327.034936, Mass diff 0.001 (1.97 ppm), SMILES *C1=CC(=CC=C1F)C(OC(=O)C2C(C=C(Cl)Cl)C2(C)C)C(*)(*)*, Annotation [C16H17Cl2FO2-3H]+, Rule of HR True", "341.01788": "Theoretical m/z 341.016946, Mass diff -0.001 (0 ppm), Formula C22H7ClFO", "344.97607": "Theoretical m/z 344.975475, Mass diff -0.001 (0 ppm), Formula C20H3ClFO3", "357.06616": "Theoretical m/z 357.069375, Mass diff 0.003 (0 ppm), Formula C20H15ClFO3", "360.02817": "Theoretical m/z 360.022759, Mass diff -0.006 (0 ppm), Formula C21H8ClFNO2", "399.00568": "Theoretical m/z 398.999103, Mass diff -0.007 (0 ppm), Formula C21H10Cl2FO3"}, "num_peaks": "89", "compound_name": "cis-Cyfluthrin_isomer2", "retention_time": null, "retention_index": 2787.2, "precursor_mz": 431.08688, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[71.08554, 5063.0], [74.01513, 2124.0], [76.03078, 3487.0], [77.03859, 18424.0], [80.91579, 1602.0], [81.92351, 1652.0], [83.08554, 3725.0], [84.0934, 2952.0], [85.10123, 7668.0], [86.9859, 2126.0], [87.04417, 1379.0], [89.03864, 3124.0], [91.05429, 45029.0], [92.06206, 9763.0], [103.05426, 3072.0], [104.06214, 2947.0], [108.96072, 4580.0], [110.95758, 2118.0], [111.11694, 2527.0], [116.0621, 1543.0], [117.01865, 2833.0], [117.06992, 6488.0], [121.06479, 5745.0], [123.11684, 3375.0], [127.03093, 2731.0], [127.14804, 1357.0], [130.03131, 2195.0], [131.08556, 3803.0], [132.02457, 7497.0], [133.01355, 6658.0], [134.03998, 2315.0], [137.00851, 1382.0], [139.05426, 5191.0], [147.06558, 2892.0], [147.11685, 1742.0], [150.04443, 1386.0], [152.06223, 3001.0], [154.0777, 3245.0], [159.06029, 9955.0], [163.00755, 53522.0], [165.00459, 5013.0], [165.06984, 1787.0], [166.07327, 2836.0], [170.05261, 6118.0], [171.95178, 1675.0], [172.06805, 1854.0], [177.05737, 6502.0], [178.0778, 1583.0], [179.08537, 3084.0], [181.06454, 3396.0], [183.08037, 2770.0], [186.04735, 4300.0], [191.00098, 3315.0], [192.98027, 2439.0], [194.99582, 2261.0], [196.97519, 4601.0], [197.97458, 1456.0], [206.06004, 135483.0], [207.03236, 33009.0], [207.06332, 12799.0], [208.03149, 2114.0], [209.01161, 8003.0], [209.08153, 1624.0], [210.99095, 1813.0], [216.05847, 2887.0], [223.06377, 2988.0], [226.04187, 19959.0], [227.03975, 18340.0], [228.02124, 6616.0], [228.03891, 3488.0], [229.00153, 3673.0], [230.98062, 4905.0], [239.09496, 3860.0], [265.02002, 2442.0], [281.05118, 5993.0], [282.05121, 1573.0], [285.00973, 4035.0], [300.06073, 3752.0], [301.05826, 4161.0], [327.03558, 2535.0], [341.01788, 4116.0], [344.97607, 4369.0], [357.06616, 1962.0], [360.02817, 2440.0], [399.00568, 1941.0], [400.98483, 2213.0], [429.08865, 2862.0], [431.08688, 3223.0], [549.16266, 1672.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-UHFFFAOYSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.04681": "Theoretical m/z 73.045353, Mass diff -0.002 (0 ppm), Formula C4H6F", "74.01512": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.0136": "Theoretical m/z 81.014053, Mass diff 0 (0 ppm), Formula C5H2F", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08554": "Theoretical m/z 83.085529, Mass diff 0 (0.13 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.09336": "Theoretical m/z 84.093354, Mass diff 0 (0.07 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12]+, Rule of HR False", "95.08555": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "101.0598": "Theoretical m/z 101.059708, Mass diff 0 (0.91 ppm), SMILES COC(=O)CC[CH2+], Annotation [C5H9O2]+, Rule of HR True", "103.05432": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.0621": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06994": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.07779": "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10", "107.04917": "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.09348": "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12", "108.96075": "Theoretical m/z 108.960636, Mass diff 0 (1.05 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "115.05428": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "121.06486": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.11674": "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15", "125.0153": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03092": "Theoretical m/z 127.030908, Mass diff 0 (0.09 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "127.14815": "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19", "128.06201": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "132.02441": "Theoretical m/z 132.024408, Mass diff 0 (0.02 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-3H]+, Rule of HR True", "134.04018": "Theoretical m/z 134.040058, Mass diff 0 (0.91 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-H]+, Rule of HR True", "146.07256": "Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O", "149.13246": "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17", "152.06183": "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN", "153.0697": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "154.07764": "Theoretical m/z 154.07988, Mass diff 0.002 (0 ppm), Formula C6H14ClFN", "159.11673": "Theoretical m/z 159.117375, Mass diff 0 (0 ppm), Formula C12H15", "163.00755": "Theoretical m/z 163.007587, Mass diff 0 (0.23 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06981": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "170.05254": "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N", "171.01373": "Theoretical m/z 171.014359, Mass diff 0 (0 ppm), Formula C6H10Cl2F", "171.11664": "Theoretical m/z 171.117375, Mass diff 0 (0 ppm), Formula C13H15", "178.07754": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.04921": "Theoretical m/z 179.04969, Mass diff 0 (0 ppm), Formula C13H7O", "179.96388": "Theoretical m/z 179.965245, Mass diff 0.001 (0 ppm), Formula C8ClFNO", "187.05524": "Theoretical m/z 187.055378, Mass diff 0 (0.74 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-H]+, Rule of HR True", "192.00015": "Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16", "194.09624": "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N", "196.97527": "Theoretical m/z 196.977224, Mass diff 0.001 (0 ppm), Formula C6H7Cl2O3", "198.07138": "Theoretical m/z 198.06808, Mass diff -0.004 (0 ppm), Formula C13H10O2", "199.05522": "Theoretical m/z 199.055368, Mass diff 0 (0.74 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True", "202.07812": "Theoretical m/z 202.078843, Mass diff 0.001 (3.58 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO]+, Rule of HR False", "206.06003": "Theoretical m/z 206.060037, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.0323": "Theoretical m/z 207.032629, Mass diff 0 (1.59 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "210.01073": "Theoretical m/z 210.011052, Mass diff 0 (0 ppm), Formula C13H5ClN", "210.99097": "Theoretical m/z 210.992875, Mass diff 0.001 (0 ppm), Formula C7H9Cl2O3", "215.05012": "Theoretical m/z 215.050287, Mass diff 0 (0.77 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-3H]+, Rule of HR True", "216.05846": "Theoretical m/z 216.058112, Mass diff 0 (1.61 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False", "223.06366": "Theoretical m/z 223.062781, Mass diff 0.001 (3.94 ppm), SMILES *OC(C#N)C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C14H11NO2-2H]+, Rule of HR False", "226.04182": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "237.07901": "Theoretical m/z 237.081296, Mass diff 0.002 (0 ppm), Formula C11H19Cl2O", "254.96245": "Theoretical m/z 254.963767, Mass diff 0.001 (0 ppm), Formula C17ClO", "265.0199": "Theoretical m/z 265.019838, Mass diff -0.001 (0 ppm), Formula C11H12Cl2FO2", "266.99908": "Theoretical m/z 267.000153, Mass diff 0.001 (0 ppm), Formula C19H4Cl", "267.06885": "Theoretical m/z 267.069012, Mass diff 0 (0.61 ppm), SMILES *C(*)C(*)(*)OC(C#N)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C16H14FNO2-4H]+, Rule of HR False", "283.0304": "Theoretical m/z 283.031453, Mass diff 0.001 (0 ppm), Formula C20H8Cl", "285.00964": "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO", "300.06079": "Theoretical m/z 300.059145, Mass diff -0.002 (0 ppm), Formula C17H12ClFNO", "301.05817": "Theoretical m/z 301.056224, Mass diff -0.002 (0 ppm), Formula C15H16Cl2FO", "325.9866": "Theoretical m/z 325.987818, Mass diff 0.001 (0 ppm), Formula C22NO3", "341.01749": "Theoretical m/z 341.016946, Mass diff -0.001 (0 ppm), Formula C22H7ClFO", "345.97592": "Theoretical m/z 345.970724, Mass diff -0.006 (0 ppm), Formula C19H2ClFNO3", "355.06976": "Theoretical m/z 355.066788, Mass diff -0.004 (0 ppm), Formula C18H18Cl2FO2", "361.02591": "Theoretical m/z 361.019838, Mass diff -0.007 (0 ppm), Formula C19H12Cl2FO2", "387.00247": "Theoretical m/z 386.999103, Mass diff -0.004 (0 ppm), Formula C20H10Cl2FO3", "415.03635": "Theoretical m/z 415.030403, Mass diff -0.006 (0 ppm), Formula C22H14Cl2FO3"}, "num_peaks": "104", "compound_name": "trans-Cyfluthrin_Isomer2", "retention_time": null, "retention_index": 2793.6, "precursor_mz": 429.08887, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.04681, 4230.0], [74.01512, 2702.0], [77.0386, 9757.0], [79.05425, 4635.0], [79.92564, 2475.0], [81.0136, 1427.0], [81.0699, 3656.0], [81.92364, 2914.0], [83.08554, 4804.0], [84.09336, 1250.0], [88.95087, 1897.0], [95.08555, 4577.0], [101.0598, 1166.0], [103.05432, 2216.0], [104.0621, 3046.0], [105.06994, 3258.0], [106.07779, 3674.0], [107.04917, 2407.0], [108.09348, 1135.0], [108.96075, 2983.0], [115.05428, 3333.0], [118.07777, 4231.0], [121.06486, 1193.0], [123.11674, 1263.0], [125.0153, 2381.0], [127.03092, 51873.0], [127.14815, 1571.0], [128.06201, 10304.0], [129.02791, 28291.0], [132.02441, 2842.0], [133.01335, 7614.0], [134.04018, 1644.0], [138.98791, 1538.0], [141.16376, 1115.0], [146.07256, 1334.0], [149.04483, 6455.0], [149.13246, 1564.0], [151.02409, 10695.0], [152.06183, 2463.0], [153.00333, 4110.0], [153.0697, 3536.0], [154.07764, 1095.0], [159.11673, 2863.0], [163.00755, 28547.0], [164.01092, 2317.0], [165.00456, 21174.0], [165.06981, 3165.0], [166.07317, 1825.0], [167.00177, 4485.0], [169.03462, 7641.0], [170.05254, 11559.0], [171.01373, 1288.0], [171.11664, 1269.0], [178.07754, 2074.0], [179.04921, 4811.0], [179.96388, 1240.0], [187.05524, 4136.0], [191.00102, 3073.0], [192.00015, 1085.0], [192.98019, 3817.0], [193.04991, 4191.0], [194.09624, 2201.0], [196.97527, 1658.0], [198.07138, 9306.0], [199.05522, 40328.0], [200.05827, 10267.0], [202.07812, 1159.0], [206.06003, 107486.0], [207.0323, 22767.0], [207.06334, 11800.0], [209.01161, 6119.0], [210.01073, 1101.0], [210.99097, 3578.0], [212.05951, 3131.0], [213.05737, 1864.0], [215.05012, 8532.0], [216.05846, 2685.0], [223.06366, 4015.0], [226.04182, 17924.0], [228.03877, 2990.0], [230.98067, 1226.0], [237.07901, 1501.0], [254.96245, 1080.0], [265.0199, 3829.0], [266.99908, 2739.0], [267.06885, 1627.0], [283.0304, 4748.0], [284.02933, 3279.0], [285.00964, 2307.0], [295.10342, 2742.0], [300.06079, 2839.0], [301.05817, 5982.0], [325.9866, 2206.0], [341.01749, 2464.0], [345.97592, 2995.0], [355.06976, 1468.0], [358.06632, 2074.0], [361.02591, 3136.0], [369.12228, 1597.0], [387.00247, 1557.0], [415.03635, 1417.0], [415.10678, 2093.0], [429.08887, 2799.0], [475.07336, 1286.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H2Cl6O2", "inchikey": "WCYYQNSQJHPVMG-UHFFFAOYSA-N", "smiles": "C1=C2C(=CC(=C1Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01478": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.0069": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.9629": "Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO", "87.02263": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "94.96787": "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl", "96.98356": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "108.98353": "Theoretical m/z 108.983957, Mass diff 0 (3.91 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True", "110.96266": "Theoretical m/z 110.963767, Mass diff 0.001 (0 ppm), Formula C5ClO", "112.97836": "Theoretical m/z 112.979417, Mass diff 0.001 (0 ppm), Formula C5H2ClO", "130.94437": "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2", "152.90523": "Theoretical m/z 152.906558, Mass diff 0.001 (0 ppm), Formula C4Cl3", "158.93932": "Theoretical m/z 158.939905, Mass diff 0.001 (3.68 ppm), SMILES OC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H4Cl2O-3H]+, Rule of HR True", "164.90524": "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3", "176.90517": "Theoretical m/z 176.906015, Mass diff 0.001 (4.78 ppm), SMILES C1=CC(=C(C(=C1)Cl)Cl)Cl, Annotation [C6H3Cl3-3H]+, Rule of HR True", "178.90213": "Theoretical m/z 178.898886, Mass diff -0.004 (0 ppm), Formula C3H3Cl4", "180.8997": "Theoretical m/z 180.901473, Mass diff 0.001 (0 ppm), Formula C5Cl3O", "182.897": "Theoretical m/z 182.8938, Mass diff -0.004 (0 ppm), Formula C2H3Cl4O", "226.92047": "Theoretical m/z 226.922208, Mass diff 0.001 (0 ppm), Formula C10H2Cl3", "254.91538": "Theoretical m/z 254.917123, Mass diff 0.001 (0 ppm), Formula C11H2Cl3O", "296.85803": "Theoretical m/z 296.859913, Mass diff 0.001 (0 ppm), Formula C10H2Cl5", "300.85217": "Theoretical m/z 300.854828, Mass diff 0.002 (0 ppm), Formula C9H2Cl5O", "324.8526": "Theoretical m/z 324.854828, Mass diff 0.002 (0 ppm), Formula C11H2Cl5O", "328.84668": "Theoretical m/z 328.849743, Mass diff 0.003 (0 ppm), Formula C10H2Cl5O2", "356.84149": "Theoretical m/z 356.836591, Mass diff -0.005 (0 ppm), Formula C12H3Cl6", "387.81625": "Theoretical m/z 387.818055, Mass diff 0.002 (4.65 ppm), SMILES O1C3=CC(=C(C=C3(OC2=C1C(=C(C(=C2Cl)Cl)Cl)Cl))Cl)Cl, Annotation [C12H2Cl6O2]+, Rule of HR False"}, "num_peaks": "90", "compound_name": "1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin", "retention_time": null, "retention_index": 2796.5, "precursor_mz": 389.813293457031, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01478, 89668.0], [83.97583, 57215.0], [84.04407, 61287.0], [85.0069, 79148.0], [85.10082, 81874.0], [86.9629, 93002.0], [87.02263, 90924.0], [94.96787, 72117.0], [95.97564, 50491.0], [96.98356, 189841.0], [98.98054, 57441.0], [107.97566, 67217.0], [108.98353, 103672.0], [110.96266, 102282.0], [112.97836, 130142.0], [117.93658, 138533.0], [119.93368, 118942.0], [129.93658, 105192.0], [130.94437, 230812.0], [131.94292, 369573.0], [132.94136, 141949.0], [141.93649, 252542.0], [143.93344, 192080.0], [152.90523, 78503.0], [154.90216, 90233.0], [158.93932, 91899.0], [159.93765, 106213.0], [162.42618, 93510.0], [163.42454, 158684.0], [164.4232, 100238.0], [164.90524, 118019.0], [166.90224, 130731.0], [176.90517, 54183.0], [178.90213, 59835.0], [180.8997, 64014.0], [182.897, 58406.0], [191.95181, 212255.0], [193.90781, 366167.0], [193.94888, 148605.0], [194.90631, 426773.0], [195.40808, 55591.0], [195.90485, 368299.0], [196.90337, 143223.0], [207.03134, 98706.0], [226.92047, 142530.0], [227.90945, 72832.0], [228.91762, 133160.0], [254.91538, 134552.0], [256.91248, 145751.0], [261.88931, 927194.0], [262.8923, 100961.0], [263.88635, 1183622.0], [264.88962, 127304.0], [265.88342, 555330.0], [266.88648, 64829.0], [267.88052, 119257.0], [289.88437, 80500.0], [291.8812, 99904.0], [296.85803, 159636.0], [298.85492, 257882.0], [300.85217, 154769.0], [317.87851, 104957.0], [319.87567, 133844.0], [321.8912, 72690.0], [324.8526, 1262208.0], [325.85599, 153923.0], [326.84967, 2054361.0], [327.85297, 237626.0], [328.84668, 1287025.0], [329.85025, 155594.0], [330.84366, 418624.0], [332.84097, 62282.0], [352.84738, 398300.0], [353.85516, 72636.0], [354.84448, 631215.0], [355.85208, 124021.0], [356.84149, 422482.0], [357.84967, 84097.0], [358.83838, 136644.0], [387.81625, 2650596.0], [388.81967, 342415.0], [389.81326, 5015280.0], [390.81659, 636734.0], [391.81024, 4034112.0], [392.81351, 528415.0], [393.80704, 1693016.0], [394.81049, 227318.0], [395.80405, 390456.0], [396.80746, 50570.0], [397.80087, 52807.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12HCl7O2", "inchikey": "WCLNVRQZUKYVAI-UHFFFAOYSA-N", "smiles": "C1=C2C(=C(C(=C1Cl)Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"86.96284": "Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO", "94.96786": "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl", "110.96266": "Theoretical m/z 110.963767, Mass diff 0.001 (0 ppm), Formula C5ClO", "118.9445": "Theoretical m/z 118.94553, Mass diff 0 (0 ppm), Formula C4HCl2", "130.94429": "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2", "142.94429": "Theoretical m/z 142.944986, Mass diff 0.001 (4.87 ppm), SMILES C1=CC=C(C(=C1)Cl)Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True", "146.93893": "Theoretical m/z 146.940445, Mass diff 0.001 (0 ppm), Formula C5HCl2O", "152.90524": "Theoretical m/z 152.906558, Mass diff 0.001 (0 ppm), Formula C4Cl3", "164.90527": "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3", "180.89972": "Theoretical m/z 180.901473, Mass diff 0.001 (0 ppm), Formula C5Cl3O", "260.88162": "Theoretical m/z 260.883236, Mass diff 0.001 (0 ppm), Formula C10HCl4", "264.87558": "Theoretical m/z 264.87815, Mass diff 0.002 (0 ppm), Formula C9HCl4O", "288.87625": "Theoretical m/z 288.87815, Mass diff 0.001 (0 ppm), Formula C11HCl4O", "292.8703": "Theoretical m/z 292.873065, Mass diff 0.002 (0 ppm), Formula C10HCl4O2", "330.81897": "Theoretical m/z 330.820941, Mass diff 0.001 (0 ppm), Formula C10HCl6", "334.81317": "Theoretical m/z 334.815856, Mass diff 0.002 (0 ppm), Formula C9HCl6O", "358.81348": "Theoretical m/z 358.815856, Mass diff 0.002 (0 ppm), Formula C11HCl6O", "362.80759": "Theoretical m/z 362.81077, Mass diff 0.003 (0 ppm), Formula C10HCl6O2", "390.80246": "Theoretical m/z 390.797619, Mass diff -0.005 (0 ppm), Formula C12H2Cl7", "421.77728": "Theoretical m/z 421.779084, Mass diff 0.002 (4.28 ppm), SMILES O1C3=CC(=C(C(=C3(OC2=C1C(=C(C(=C2Cl)Cl)Cl)Cl))Cl)Cl)Cl, Annotation [C12HCl7O2]+, Rule of HR False"}, "num_peaks": "112", "compound_name": "1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin", "retention_time": null, "retention_index": 2956.7, "precursor_mz": 425.771240234375, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[70.07742, 55811.0], [83.97584, 124375.0], [84.09301, 63580.0], [85.1008, 44180.0], [86.96284, 89725.0], [94.96786, 112366.0], [95.97572, 124441.0], [96.99341, 54076.0], [107.97562, 255652.0], [109.97269, 74748.0], [110.96266, 76834.0], [112.95611, 46242.0], [117.93664, 177057.0], [118.9445, 93770.0], [119.9336, 120800.0], [120.94147, 64975.0], [129.9366, 113390.0], [130.94429, 136394.0], [131.43893, 45910.0], [131.93356, 81863.0], [132.94145, 98595.0], [141.93649, 326110.0], [142.94429, 121606.0], [143.93353, 207083.0], [144.94148, 68912.0], [146.93893, 50308.0], [147.92473, 178266.0], [148.92325, 361165.0], [149.92183, 178166.0], [150.92041, 57772.0], [152.90524, 99486.0], [154.90221, 105846.0], [155.97501, 73447.0], [164.90527, 102741.0], [166.90224, 99132.0], [175.91954, 62617.0], [176.91806, 187085.0], [177.91649, 78704.0], [178.90205, 89972.0], [178.96372, 100207.0], [179.40636, 83250.0], [180.40497, 172769.0], [180.89972, 91042.0], [181.4035, 141674.0], [182.40202, 65541.0], [182.89693, 55144.0], [189.87094, 43454.0], [192.97932, 44894.0], [207.03137, 179836.0], [210.88806, 211692.0], [211.88673, 511796.0], [212.38829, 61729.0], [212.88522, 451317.0], [213.38704, 59068.0], [213.88376, 292831.0], [214.8824, 81431.0], [225.91263, 283898.0], [227.90978, 255517.0], [229.90692, 83931.0], [260.88162, 139351.0], [261.87067, 47021.0], [262.87857, 158807.0], [264.87558, 90913.0], [288.87625, 138480.0], [290.87338, 178437.0], [292.8703, 87079.0], [295.85001, 696813.0], [296.85355, 75529.0], [297.84705, 1126608.0], [298.85007, 133044.0], [299.84409, 755166.0], [300.84735, 68388.0], [301.84116, 234051.0], [323.84454, 63969.0], [325.84186, 123180.0], [326.8501, 77797.0], [327.8392, 77567.0], [330.81897, 134742.0], [332.81604, 222983.0], [334.81317, 195193.0], [336.80984, 78154.0], [351.84003, 90448.0], [353.83649, 162852.0], [355.8342, 106276.0], [358.81348, 924261.0], [359.8169, 111888.0], [360.81058, 1761950.0], [361.81375, 198494.0], [362.80759, 1409802.0], [363.81067, 159081.0], [364.80456, 630755.0], [365.80817, 68402.0], [366.80151, 139753.0], [386.80829, 208596.0], [387.81595, 107118.0], [388.80539, 412518.0], [389.81335, 180327.0], [390.80246, 338341.0], [391.80994, 151320.0], [392.79974, 152128.0], [393.80707, 67545.0], [421.77728, 1936122.0], [422.78058, 252312.0], [423.77426, 4311631.0], [424.77759, 568034.0], [425.77124, 4126381.0], [426.77435, 534219.0], [427.76782, 2193466.0], [428.77124, 284870.0], [429.7648, 701857.0], [430.76816, 99014.0], [431.76166, 130159.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H12O", "inchikey": "ZFMSMUAANRJZFM-UHFFFAOYSA-N", "smiles": "COC1=CC=C(C=C1)CC=C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01513": "Theoretical m/z 74.015103, Mass diff 0 (0.37 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "76.03078": "Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-2H]+, Rule of HR False", "77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04646": "Theoretical m/z 78.046403, Mass diff 0 (0.73 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "89.03861": "Theoretical m/z 89.038575, Mass diff 0 (0.39 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-3H]+, Rule of HR True", "90.04645": "Theoretical m/z 90.046401, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-2H]+, Rule of HR False", "91.05427": "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "102.04646": "Theoretical m/z 102.046398, Mass diff 0 (0.6 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-4H]+, Rule of HR False", "103.05427": "Theoretical m/z 103.054223, Mass diff 0 (0.45 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-3H]+, Rule of HR True", "104.06206": "Theoretical m/z 104.062048, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-2H]+, Rule of HR False", "105.06993": "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-H]+, Rule of HR True", "107.04917": "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "115.05426": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06207": "Theoretical m/z 116.062048, Mass diff 0 (0.19 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10-2H]+, Rule of HR False", "117.06987": "Theoretical m/z 117.069873, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10-H]+, Rule of HR True", "119.08556": "Theoretical m/z 119.085524, Mass diff 0 (0.31 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10+H]+, Rule of HR True", "121.06479": "Theoretical m/z 121.064792, Mass diff 0 (0.02 ppm), SMILES *CC1=CC=C(OC)C=C1, Annotation [C8H10O-H]+, Rule of HR True", "131.04919": "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O", "132.05699": "Theoretical m/z 132.056967, Mass diff 0 (0.17 ppm), SMILES *OC1=CC=C(C=C1)CC=C, Annotation [C9H10O-2H]+, Rule of HR False", "133.06482": "Theoretical m/z 133.064792, Mass diff 0 (0.21 ppm), SMILES *OC1=CC=C(C=C1)CC=C, Annotation [C9H10O-H]+, Rule of HR True", "147.08041": "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O", "148.08815": "Theoretical m/z 148.088273, Mass diff 0 (0.83 ppm), SMILES O(C1=CC=C(C=C1)CC=C)C, Annotation [C10H12O]+, Rule of HR False"}, "num_peaks": "29", "compound_name": "Estragole", "retention_time": null, "retention_index": 1202.2, "precursor_mz": 148.08815, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01513, 433532.0], [76.03078, 483924.0], [77.0386, 8365457.0], [78.04646, 4692553.0], [79.04168, 3352284.0], [89.03861, 2459164.0], [90.04645, 560604.0], [91.05427, 18015294.0], [92.05762, 1599755.0], [102.04646, 1172900.0], [103.05427, 6749555.0], [104.06206, 1355521.0], [105.06993, 9782420.0], [106.07327, 970145.0], [107.04917, 615623.0], [115.05426, 16783564.0], [116.06207, 5539473.0], [117.06987, 19592694.0], [118.07322, 2317303.0], [119.08556, 2206892.0], [121.06479, 12931898.0], [122.06815, 995290.0], [131.04919, 2400102.0], [132.05699, 1659959.0], [133.06482, 5294918.0], [134.06818, 536167.0], [147.08041, 34163156.0], [148.08815, 30406186.0], [149.09154, 3059958.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H12O2", "inchikey": "SESFRYSPDFLNCH-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03856": "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04644": "Theoretical m/z 90.046401, Mass diff 0 (0.44 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-2H]+, Rule of HR False", "91.05422": "Theoretical m/z 91.054226, Mass diff 0 (0.06 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "95.04915": "Theoretical m/z 95.049141, Mass diff 0 (0.1 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "105.03348": "Theoretical m/z 105.033489, Mass diff 0 (0.08 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True", "107.04908": "Theoretical m/z 107.049141, Mass diff 0 (-0.57 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "165.06976": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "166.07762": "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10", "167.08539": "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11", "193.06464": "Theoretical m/z 193.06534, Mass diff 0 (0 ppm), Formula C14H9O", "194.07245": "Theoretical m/z 194.073165, Mass diff 0 (0 ppm), Formula C14H10O", "212.08305": "Theoretical m/z 212.083176, Mass diff 0 (0.6 ppm), SMILES O=C(OCC=1C=CC=CC1)C=2C=CC=CC2, Annotation [C14H12O2]+, Rule of HR False"}, "num_peaks": "20", "compound_name": "Benzyl benzoate", "retention_time": null, "retention_index": 1776.6, "precursor_mz": 212.08305, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03856, 10000285.0], [78.04195, 938126.0], [79.04164, 2090052.0], [89.03857, 2938165.0], [90.04644, 1635453.0], [91.05422, 16525084.0], [92.05756, 922203.0], [95.04915, 419370.0], [105.03348, 32539244.0], [106.0368, 2441540.0], [107.04908, 758367.0], [152.06194, 609541.0], [165.06976, 1762550.0], [166.07762, 724468.0], [167.08539, 6933510.0], [168.08878, 1500957.0], [193.06464, 407508.0], [194.07245, 13609259.0], [195.07578, 1930031.0], [212.08305, 2081700.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H14O2", "inchikey": "NGHOLYJTSCBCGC-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)COC(=O)C=CC2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.0151": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02296": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03078": "Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04642": "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "89.03859": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04647": "Theoretical m/z 90.046401, Mass diff 0 (0.77 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-2H]+, Rule of HR False", "91.05424": "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "95.04915": "Theoretical m/z 95.049141, Mass diff 0 (0.1 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "102.04642": "Theoretical m/z 102.046401, Mass diff 0 (0.19 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-2H]+, Rule of HR False", "103.05421": "Theoretical m/z 103.054226, Mass diff 0 (0.15 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-H]+, Rule of HR True", "104.06203": "Theoretical m/z 104.062051, Mass diff 0 (0.2 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8]+, Rule of HR False", "105.0335": "Theoretical m/z 105.03404, Mass diff 0 (0 ppm), Formula C7H5O", "107.04915": "Theoretical m/z 107.049141, Mass diff 0 (0.08 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06204": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "131.04913": "Theoretical m/z 131.049137, Mass diff 0 (0.05 ppm), SMILES *C(=O)C=CC=1C=CC=CC1, Annotation [C9H8O-H]+, Rule of HR True", "147.04399": "Theoretical m/z 147.044056, Mass diff 0 (0.45 ppm), SMILES *OC(=O)C=CC=1C=CC=CC1, Annotation [C9H8O2-H]+, Rule of HR True", "160.05183": "Theoretical m/z 160.051886, Mass diff 0 (0.35 ppm), SMILES *COC(=O)C=CC=1C=CC=CC1, Annotation [C10H10O2-2H]+, Rule of HR False", "165.06979": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "178.07758": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.08543": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "191.0854": "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11", "193.10103": "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13", "203.08542": "Theoretical m/z 203.086075, Mass diff 0 (0 ppm), Formula C16H11", "219.08034": "Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O", "238.0988": "Theoretical m/z 238.098832, Mass diff 0 (0.13 ppm), SMILES O=C(OCC=1C=CC=CC1)C=CC=2C=CC=CC2, Annotation [C16H14O2]+, Rule of HR False"}, "num_peaks": "36", "compound_name": "Benzyl cinnamate", "retention_time": null, "retention_index": 2110.2, "precursor_mz": 238.0988, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.0151, 147036.0], [75.02296, 167708.0], [76.03078, 297841.0], [77.03857, 2943062.0], [78.04642, 562842.0], [79.04166, 827043.0], [89.03859, 983624.0], [90.04647, 350018.0], [91.05424, 10131678.0], [92.05758, 839010.0], [95.04915, 431995.0], [102.04642, 1041195.0], [103.05421, 6881438.0], [104.06203, 1560308.0], [105.0335, 515675.0], [107.04915, 170712.0], [115.05421, 4029798.0], [116.06204, 904284.0], [131.04913, 9143830.0], [132.05247, 997663.0], [147.04399, 743450.0], [160.05183, 169554.0], [165.06979, 356040.0], [178.07758, 2609704.0], [179.08543, 931411.0], [180.08878, 119307.0], [191.0854, 1697811.0], [192.09318, 11527729.0], [193.09659, 1621159.0], [193.10103, 6871272.0], [194.10431, 950942.0], [203.08542, 140059.0], [219.08034, 688993.0], [220.08832, 759191.0], [221.09137, 139322.0], [238.0988, 312402.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H12O3", "inchikey": "ZCTQGTTXIYCGGC-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2O", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "89.03862": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05424": "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "121.02838": "Theoretical m/z 121.028408, Mass diff 0 (0.23 ppm), SMILES *C(=O)C=1C=CC=CC1O, Annotation [C7H6O2-H]+, Rule of HR True", "210.06744": "Theoretical m/z 210.067526, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1C(=O)OCC=2C=CC=CC2, Annotation [C14H12O2-2H]+, Rule of HR False", "228.07799": "Theoretical m/z 228.078095, Mass diff 0 (0.46 ppm), SMILES O=C(OCC=1C=CC=CC1)C=2C=CC=CC2O, Annotation [C14H12O3]+, Rule of HR False"}, "num_peaks": "8", "compound_name": "Benzyl salicylate", "retention_time": null, "retention_index": 1882.4, "precursor_mz": 228.07799, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03857, 431016.0], [79.04166, 501621.0], [89.03862, 913237.0], [91.05424, 42685428.0], [92.0575, 3918150.0], [121.02838, 991416.0], [210.06744, 947880.0], [228.07799, 1116280.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H16O", "inchikey": "DSSYKIVIOFKYAU-UHFFFAOYSA-N", "smiles": "CC1(C2CCC1(C(=O)C2)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.0386": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "80.06204": "Theoretical m/z 80.062052, Mass diff 0 (0.15 ppm), SMILES *C(*)C(C)(C)C(*)(*)C, Annotation [C6H14-6H]+, Rule of HR False", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08552": "Theoretical m/z 83.085527, Mass diff 0 (0.08 ppm), SMILES *C(*)C(C)(C)C(*)(*)C, Annotation [C6H14-3H]+, Rule of HR True", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06992": "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-5H]+, Rule of HR True", "95.08552": "Theoretical m/z 95.085527, Mass diff 0 (0.07 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-3H]+, Rule of HR True", "105.06988": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08556": "Theoretical m/z 107.085525, Mass diff 0 (0.33 ppm), SMILES *CC1CCC(*)(*)C1(C)C, Annotation [C8H16-5H]+, Rule of HR True", "108.09333": "Theoretical m/z 108.09335, Mass diff 0 (0.18 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-4H]+, Rule of HR False", "109.10117": "Theoretical m/z 109.101175, Mass diff 0 (0.04 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-3H]+, Rule of HR True", "137.09607": "Theoretical m/z 137.096088, Mass diff 0 (0.13 ppm), SMILES *C12C(=O)CC(CC1)C2(C)C, Annotation [C9H14O-H]+, Rule of HR True", "152.11949": "Theoretical m/z 152.119569, Mass diff 0 (0.52 ppm), SMILES O=C1CC2CCC1(C)C2(C)C, Annotation [C10H16O]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "Camphor", "retention_time": null, "retention_index": 1156.5, "precursor_mz": 152.11949, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.0386, 1926555.0], [78.03387, 466982.0], [79.04166, 5408103.0], [80.06204, 3028398.0], [81.06988, 15651765.0], [82.07323, 1458468.0], [83.08552, 1332498.0], [91.05426, 3096632.0], [92.05765, 318273.0], [93.06992, 9042472.0], [94.07329, 766166.0], [95.08552, 31268822.0], [96.08886, 2387253.0], [105.06988, 323777.0], [107.08556, 350302.0], [108.09333, 14261850.0], [109.10117, 6993814.0], [110.10899, 1180636.0], [137.09607, 1382040.0], [152.11949, 2934847.0], [153.12285, 328381.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H18O", "inchikey": "WEEGYLXZBRQIMU-UHFFFAOYSA-N", "smiles": "CC1(C2CCC(O1)(CC2)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"71.04917": "Theoretical m/z 71.04969, Mass diff 0 (0 ppm), Formula C4H7O", "77.03862": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08554": "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11", "84.09339": "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06207": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06993": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C1CCC(*)(C)CC1, Annotation [C7H14-3H]+, Rule of HR True", "96.09336": "Theoretical m/z 96.093352, Mass diff 0 (0.09 ppm), SMILES *C1CCC(*)(C)CC1, Annotation [C7H14-2H]+, Rule of HR False", "97.06484": "Theoretical m/z 97.064789, Mass diff 0 (0.53 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True", "105.06992": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.07774": "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10", "107.08556": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "108.09336": "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12", "110.07263": "Theoretical m/z 110.072613, Mass diff 0 (0.15 ppm), SMILES *C1CCC(*)(OC1(*)C)C, Annotation [C7H14O-4H]+, Rule of HR False", "111.08046": "Theoretical m/z 111.080438, Mass diff 0 (0.2 ppm), SMILES *C1CCC(*)(OC1(*)C)C, Annotation [C7H14O-3H]+, Rule of HR True", "121.10119": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "125.09611": "Theoretical m/z 125.096094, Mass diff 0 (0.13 ppm), SMILES *C1CCC(*)(OC1(C)C)C, Annotation [C8H16O-3H]+, Rule of HR True", "139.11172": "Theoretical m/z 139.111744, Mass diff 0 (0.17 ppm), SMILES *C1(OC2(C)CCC1CC2)C, Annotation [C9H16O-H]+, Rule of HR True", "154.13515": "Theoretical m/z 154.135212, Mass diff 0 (0.4 ppm), SMILES *C(OC1(C)CC[CH]CC1)(C)C, Annotation [C10H19O-H]+, Rule of HR True"}, "num_peaks": "33", "compound_name": "Eucalyptol", "retention_time": null, "retention_index": 1037.8, "precursor_mz": 154.13515, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[70.07324, 365567.0], [71.04917, 1280764.0], [77.03862, 1679679.0], [79.04168, 5654658.0], [80.04501, 735426.0], [81.0699, 8028437.0], [82.07326, 383786.0], [83.08554, 1555164.0], [84.09339, 3649017.0], [91.05428, 2422047.0], [92.06207, 452486.0], [93.06993, 14282294.0], [94.07328, 1776853.0], [95.08556, 2588909.0], [96.09336, 2115295.0], [97.06484, 181761.0], [105.06992, 293375.0], [106.07774, 213256.0], [107.08556, 1504362.0], [108.09336, 4438212.0], [109.09676, 621510.0], [110.07263, 259139.0], [111.08046, 5753359.0], [112.08381, 354631.0], [121.10119, 1493782.0], [125.09611, 4671456.0], [126.09946, 437970.0], [136.1247, 1488295.0], [137.12805, 154333.0], [139.11172, 11739227.0], [140.11508, 1226432.0], [154.13515, 1779026.0], [155.13838, 186376.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H6O2", "inchikey": "ZYGHJZDHTFUPRJ-UHFFFAOYSA-N", "smiles": "C1=CC=C2C(=C1)C=CC(=O)O2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01514": "Theoretical m/z 74.015103, Mass diff 0 (0.51 ppm), SMILES *C=1C=CC=CC1*, Annotation [C6H6-4H]+, Rule of HR False", "86.01514": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "89.0386": "Theoretical m/z 89.038575, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1C(*)*, Annotation [C7H8-3H]+, Rule of HR True", "90.04643": "Theoretical m/z 90.046401, Mass diff 0 (0.33 ppm), SMILES *C=1C=CC=CC1C(*)*, Annotation [C7H8-2H]+, Rule of HR False", "92.0257": "Theoretical m/z 92.025664, Mass diff 0 (0.39 ppm), SMILES *OC=1C=CC=CC1*, Annotation [C6H6O-2H]+, Rule of HR False", "118.04131": "Theoretical m/z 118.041319, Mass diff 0 (0.08 ppm), SMILES *OC=1C=CC=CC1C=C*, Annotation [C8H8O-2H]+, Rule of HR False", "146.03621": "Theoretical m/z 146.036225, Mass diff 0 (0.1 ppm), SMILES O=C1OC=2C=CC=CC2C=C1, Annotation [C9H6O2]+, Rule of HR False"}, "num_peaks": "10", "compound_name": "Coumarin", "retention_time": null, "retention_index": 1446.8, "precursor_mz": 146.03621, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01514, 418610.0], [86.01514, 465083.0], [89.0386, 15246661.0], [90.04643, 10795154.0], [91.0498, 770538.0], [92.0257, 437894.0], [118.04131, 31307230.0], [119.04467, 2651082.0], [146.03621, 18322200.0], [147.03954, 1831139.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H16", "inchikey": "XMGQYMWWDOXHJM-UHFFFAOYSA-N", "smiles": "CC1=CCC(CC1)C(=C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03864": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "89.03862": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.0543": "Theoretical m/z 91.054229, Mass diff 0 (0.78 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-5H]+, Rule of HR True", "92.06211": "Theoretical m/z 92.062054, Mass diff 0 (0.61 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-4H]+, Rule of HR False", "93.06995": "Theoretical m/z 93.069879, Mass diff 0 (0.76 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-3H]+, Rule of HR True", "94.07774": "Theoretical m/z 94.077704, Mass diff 0 (0.38 ppm), SMILES *C1CC=C(C)CC1, Annotation [C7H12-2H]+, Rule of HR False", "95.08557": "Theoretical m/z 95.085529, Mass diff 0 (0.43 ppm), SMILES *C1CC=C(C)CC1, Annotation [C7H12-H]+, Rule of HR True", "103.0543": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06997": "Theoretical m/z 105.069879, Mass diff 0 (0.87 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-3H]+, Rule of HR True", "106.07778": "Theoretical m/z 106.077704, Mass diff 0 (0.72 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-2H]+, Rule of HR False", "107.08558": "Theoretical m/z 107.085529, Mass diff 0 (0.48 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-H]+, Rule of HR True", "108.09338": "Theoretical m/z 108.093354, Mass diff 0 (0.24 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12]+, Rule of HR False", "115.05427": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.10121": "Theoretical m/z 121.101177, Mass diff 0 (0.27 ppm), SMILES *C1=CCC(C(=C)C)CC1, Annotation [C9H14-H]+, Rule of HR True", "136.1247": "Theoretical m/z 136.12465, Mass diff 0 (0.37 ppm), SMILES C=C(C)C1CC=C(C)CC1, Annotation [C10H16]+, Rule of HR False"}, "num_peaks": "24", "compound_name": "Limonene", "retention_time": null, "retention_index": 1032.9, "precursor_mz": 136.1247, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03864, 8246790.0], [78.03393, 1764476.0], [79.0417, 18816324.0], [80.04501, 3673388.0], [81.06992, 2135769.0], [83.04918, 311014.0], [89.03862, 295801.0], [91.0543, 17995308.0], [92.06211, 10077935.0], [93.06995, 25567012.0], [94.07774, 13565374.0], [95.08557, 3666852.0], [97.06487, 2255899.0], [103.0543, 713222.0], [105.06997, 3084284.0], [106.07778, 541803.0], [107.08558, 5924092.0], [108.09338, 1115256.0], [111.0805, 678866.0], [115.05427, 507842.0], [119.08559, 537875.0], [121.10121, 6260196.0], [122.10454, 589702.0], [136.1247, 710005.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H22O", "inchikey": "JRJBVWJSTHECJK-LUAWRHEFSA-N", "smiles": "CC1=CCCC(C1/C=C(/C)\\C(=O)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03857": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05421": "Theoretical m/z 79.054229, Mass diff 0 (0.24 ppm), SMILES *CCC=C(C)C(*)*, Annotation [C6H12-5H]+, Rule of HR True", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05421": "Theoretical m/z 91.054229, Mass diff 0 (0.21 ppm), SMILES *C=C(C)C(*)C=C(*)C, Annotation [C7H12-5H]+, Rule of HR True", "93.06989": "Theoretical m/z 93.069879, Mass diff 0 (0.12 ppm), SMILES *C=C(C)C(*)C=C(*)C, Annotation [C7H12-3H]+, Rule of HR True", "95.04913": "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "103.0542": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06989": "Theoretical m/z 105.069877, Mass diff 0 (0.13 ppm), SMILES *C(=CC(*)C(=CC*)C)C, Annotation [C8H14-5H]+, Rule of HR True", "106.0777": "Theoretical m/z 106.077702, Mass diff 0 (0.02 ppm), SMILES *C1=CCCC(C)(C)C1*, Annotation [C8H14-4H]+, Rule of HR False", "107.08549": "Theoretical m/z 107.085527, Mass diff 0 (0.34 ppm), SMILES *C1=CCCC(C)(C)C1*, Annotation [C8H14-3H]+, Rule of HR True", "109.06477": "Theoretical m/z 109.06479, Mass diff 0 (0.18 ppm), SMILES *C(=CC(*)C(*)(*)C)C(=O)C, Annotation [C7H12O-3H]+, Rule of HR True", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06982": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.0855": "Theoretical m/z 119.085525, Mass diff 0 (0.21 ppm), SMILES *C(=CC(*)C(=CCC*)C)C, Annotation [C9H16-5H]+, Rule of HR True", "121.10114": "Theoretical m/z 121.101175, Mass diff 0 (0.29 ppm), SMILES *C1=CCCC(C)(C)C1C(*)*, Annotation [C9H16-3H]+, Rule of HR True", "122.07256": "Theoretical m/z 122.072613, Mass diff 0 (0.43 ppm), SMILES *C(C=C(C(=O)C)C)C(*)(*)C, Annotation [C8H14O-4H]+, Rule of HR False", "123.08036": "Theoretical m/z 123.080438, Mass diff 0 (0.63 ppm), SMILES *C(C=C(C(=O)C)C)C(*)(*)C, Annotation [C8H14O-3H]+, Rule of HR True", "131.08553": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "133.10115": "Theoretical m/z 133.10118, Mass diff 0 (0.23 ppm), SMILES *C=C(C)C(C=C(*)C)C(*)(C)C, Annotation [C10H18-5H]+, Rule of HR True", "134.10899": "Theoretical m/z 134.109005, Mass diff 0 (0.11 ppm), SMILES *C=C(C)C(C=C(*)C)C(*)(C)C, Annotation [C10H18-4H]+, Rule of HR False", "135.08035": "Theoretical m/z 135.080438, Mass diff 0 (0.65 ppm), SMILES *C=C(C)C(*)C=C(C(=O)C)C, Annotation [C9H14O-3H]+, Rule of HR True", "145.10101": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "149.09598": "Theoretical m/z 149.096094, Mass diff 0 (0.76 ppm), SMILES *CC=C(C)C(*)C=C(C(=O)C)C, Annotation [C10H16O-3H]+, Rule of HR True", "163.14796": "Theoretical m/z 163.148121, Mass diff 0 (0.98 ppm), SMILES *C(=CC1C(=CCCC1(C)C)C)C, Annotation [C12H20-H]+, Rule of HR True", "191.14285": "Theoretical m/z 191.143039, Mass diff 0 (0.99 ppm), SMILES *C(=CC1C(=CCCC1(C)C)C)C(=O)C, Annotation [C13H20O-H]+, Rule of HR True", "206.1664": "Theoretical m/z 206.16652, Mass diff 0 (0.58 ppm), SMILES O=C(C(=CC1C(=CCCC1(C)C)C)C)C, Annotation [C14H22O]+, Rule of HR False"}, "num_peaks": "32", "compound_name": "Isomethyl-alpha-ionone", "retention_time": null, "retention_index": 1479.9, "precursor_mz": 206.1664, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03857, 3850046.0], [78.03384, 729946.0], [79.05421, 8470674.0], [81.06988, 868735.0], [91.05421, 19043572.0], [92.05756, 1536483.0], [93.06989, 3205402.0], [95.04913, 1839285.0], [103.0542, 810065.0], [105.06989, 8443182.0], [106.0777, 2014082.0], [107.08549, 30161004.0], [108.08884, 2350779.0], [109.06477, 2749734.0], [115.05418, 1704676.0], [117.06982, 1817285.0], [119.0855, 1911833.0], [121.10114, 1447780.0], [122.07256, 721029.0], [123.08036, 8940262.0], [131.08553, 618276.0], [133.10115, 785071.0], [134.10899, 906243.0], [135.08035, 59527064.0], [136.08371, 4431570.0], [145.10101, 598275.0], [149.09598, 2037649.0], [150.10378, 11015068.0], [151.10713, 1217273.0], [163.14796, 1078953.0], [191.14285, 5548008.0], [206.1664, 989715.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H22O", "inchikey": "NSSHGPBKKVJJMM-PKNBQFBNSA-N", "smiles": "CC1=C(C(CCC1)(C)C)/C=C(\\C)/C(=O)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03864": "Theoretical m/z 77.038573, Mass diff 0 (0.87 ppm), SMILES *C(C=C(*)C)=C(*)C, Annotation [C6H10-5H]+, Rule of HR True", "91.0543": "Theoretical m/z 91.054229, Mass diff 0 (0.78 ppm), SMILES *C(C=C(*)C)=C(C)C*, Annotation [C7H12-5H]+, Rule of HR True", "93.06995": "Theoretical m/z 93.069879, Mass diff 0 (0.76 ppm), SMILES *C(C=C(*)C)=C(C)C*, Annotation [C7H12-3H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085529, Mass diff 0 (0.33 ppm), SMILES *C(C=C(*)C)=C(C)C*, Annotation [C7H12-H]+, Rule of HR True", "105.06995": "Theoretical m/z 105.069877, Mass diff 0 (0.7 ppm), SMILES *C(C=C(*)C)=C(C)CC*, Annotation [C8H14-5H]+, Rule of HR True", "107.08557": "Theoretical m/z 107.085527, Mass diff 0 (0.4 ppm), SMILES *C1=C(*)C(C)(C)CCC1, Annotation [C8H14-3H]+, Rule of HR True", "109.06485": "Theoretical m/z 109.064792, Mass diff 0 (0.53 ppm), SMILES *C(C=C(*)C(=O)C)=C(*)C, Annotation [C7H10O-H]+, Rule of HR True", "115.05428": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06991": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08557": "Theoretical m/z 119.085525, Mass diff 0 (0.38 ppm), SMILES *C(C=C(*)C)=C(C)CCC*, Annotation [C9H16-5H]+, Rule of HR True", "121.06481": "Theoretical m/z 121.06479, Mass diff 0 (0.16 ppm), SMILES *C(C=C(C(=O)C)C)=C(*)C, Annotation [C8H12O-3H]+, Rule of HR True", "123.08044": "Theoretical m/z 123.08044, Mass diff 0 (0 ppm), SMILES *C(C=C(C(=O)C)C)=C(*)C, Annotation [C8H12O-H]+, Rule of HR True", "131.0856": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "133.10123": "Theoretical m/z 133.10118, Mass diff 0 (0.37 ppm), SMILES *C(=CC(=C(C)C*)C(*)(C)C)C, Annotation [C10H18-5H]+, Rule of HR True", "135.08048": "Theoretical m/z 135.080438, Mass diff 0 (0.31 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)C*, Annotation [C9H14O-3H]+, Rule of HR True", "136.08829": "Theoretical m/z 136.088263, Mass diff 0 (0.2 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)C*, Annotation [C9H14O-2H]+, Rule of HR False", "137.09613": "Theoretical m/z 137.096088, Mass diff 0 (0.31 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)C*, Annotation [C9H14O-H]+, Rule of HR True", "145.10117": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "147.11678": "Theoretical m/z 147.11683, Mass diff 0 (0.34 ppm), SMILES *C(*)=CC1=C(C)CCCC1(C)C, Annotation [C11H18-3H]+, Rule of HR True", "149.09608": "Theoretical m/z 149.096094, Mass diff 0 (0.09 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)CC*, Annotation [C10H16O-3H]+, Rule of HR True", "161.0961": "Theoretical m/z 161.096099, Mass diff 0 (0.01 ppm), SMILES *C(=CC(=C(C)C*)C(*)(C)C)C(=O)C, Annotation [C11H18O-5H]+, Rule of HR True", "163.11172": "Theoretical m/z 163.111749, Mass diff 0 (0.18 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)CCC*, Annotation [C11H18O-3H]+, Rule of HR True", "173.1324": "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17", "175.11171": "Theoretical m/z 175.111749, Mass diff 0 (0.22 ppm), SMILES *C(=O)C(*)=CC1=C(C)CCCC1(C)C, Annotation [C12H18O-3H]+, Rule of HR True", "176.11955": "Theoretical m/z 176.119574, Mass diff 0 (0.14 ppm), SMILES *C(=O)C(*)=CC1=C(C)CCCC1(C)C, Annotation [C12H18O-2H]+, Rule of HR False", "191.14296": "Theoretical m/z 191.143039, Mass diff 0 (0.42 ppm), SMILES *C(=CC1=C(C)CCCC1(C)C)C(=O)C, Annotation [C13H20O-H]+, Rule of HR True"}, "num_peaks": "31", "compound_name": "delta-Iraldeine", "retention_time": null, "retention_index": 1500.3, "precursor_mz": 205.15871, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03864, 123835.0], [79.04169, 106416.0], [91.0543, 364610.0], [93.06995, 126107.0], [95.08556, 143747.0], [105.06995, 286002.0], [107.08557, 148811.0], [109.06485, 99709.0], [115.05428, 93536.0], [117.06991, 80321.0], [119.08557, 115312.0], [121.06481, 173327.0], [123.08044, 176860.0], [128.0495, 42038.0], [131.0856, 89075.0], [133.10123, 77309.0], [135.08048, 193165.0], [136.08829, 172110.0], [137.09613, 46582.0], [145.10117, 50225.0], [147.11678, 44906.0], [149.09608, 272842.0], [150.10384, 53626.0], [161.0961, 207088.0], [163.11172, 109517.0], [173.1324, 66078.0], [175.11171, 119212.0], [176.11955, 472533.0], [177.12292, 67456.0], [191.14296, 4151788.0], [192.14627, 540478.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H10O2", "inchikey": "ZMQAAUBTXCXRIC-UHFFFAOYSA-N", "smiles": "C=CCC1=CC2=C(C=C1)OCO2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01514": "Theoretical m/z 74.015103, Mass diff 0 (0.51 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02299": "Theoretical m/z 75.022928, Mass diff 0 (0.83 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-3H]+, Rule of HR True", "76.0308": "Theoretical m/z 76.030753, Mass diff 0 (0.62 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-2H]+, Rule of HR False", "77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04645": "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False", "89.0386": "Theoretical m/z 89.038575, Mass diff 0 (0.28 ppm), SMILES *C1=CC=C(C=C1*)C*, Annotation [C7H8-3H]+, Rule of HR True", "91.05428": "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *C1=CC=C(C=C1*)C*, Annotation [C7H8-H]+, Rule of HR True", "95.04919": "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "102.04645": "Theoretical m/z 102.046398, Mass diff 0 (0.51 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-4H]+, Rule of HR False", "103.05426": "Theoretical m/z 103.054223, Mass diff 0 (0.36 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-3H]+, Rule of HR True", "104.06206": "Theoretical m/z 104.062048, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-2H]+, Rule of HR False", "105.06993": "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-H]+, Rule of HR True", "106.04137": "Theoretical m/z 106.041319, Mass diff 0 (0.48 ppm), SMILES *OC1=CC(=CC=C1*)C*, Annotation [C7H8O-2H]+, Rule of HR False", "115.05426": "Theoretical m/z 115.054223, Mass diff 0 (0.32 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-3H]+, Rule of HR True", "116.06204": "Theoretical m/z 116.062048, Mass diff 0 (0.07 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-2H]+, Rule of HR False", "117.06986": "Theoretical m/z 117.069873, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-H]+, Rule of HR True", "119.04919": "Theoretical m/z 119.049142, Mass diff 0 (0.4 ppm), SMILES *C1=CC=C(C=C1OC*)C*, Annotation [C8H10O-3H]+, Rule of HR True", "131.04918": "Theoretical m/z 131.049142, Mass diff 0 (0.29 ppm), SMILES *OC1=CC(=CC=C1*)CC=C, Annotation [C9H10O-3H]+, Rule of HR True", "132.05696": "Theoretical m/z 132.056967, Mass diff 0 (0.05 ppm), SMILES *OC1=CC(=CC=C1*)CC=C, Annotation [C9H10O-2H]+, Rule of HR False", "134.03615": "Theoretical m/z 134.036231, Mass diff 0 (0.6 ppm), SMILES *CC1=CC=C2OCOC2=C1, Annotation [C8H8O2-2H]+, Rule of HR False", "135.04404": "Theoretical m/z 135.044056, Mass diff 0 (0.12 ppm), SMILES *CC1=CC=C2OCOC2=C1, Annotation [C8H8O2-H]+, Rule of HR True", "161.05968": "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2", "162.06741": "Theoretical m/z 162.067536, Mass diff 0 (0.78 ppm), SMILES O1C2=CC=C(C=C2OC1)CC=C, Annotation [C10H10O2]+, Rule of HR False"}, "num_peaks": "28", "compound_name": "Safrole", "retention_time": null, "retention_index": 1296.0, "precursor_mz": 162.06741, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01514, 526102.0], [75.02299, 308879.0], [76.0308, 989723.0], [77.0386, 9158841.0], [78.04645, 8154514.0], [89.0386, 903145.0], [91.05428, 2724468.0], [92.05759, 409742.0], [95.04919, 934322.0], [102.04645, 2343094.0], [103.05426, 14206886.0], [104.06206, 14034967.0], [105.06993, 3057557.0], [106.04137, 358306.0], [115.05426, 1486698.0], [116.06204, 295222.0], [117.06986, 283841.0], [119.04919, 735005.0], [122.06817, 322976.0], [131.04918, 20943296.0], [132.05696, 11329593.0], [133.06035, 1845920.0], [134.03615, 433967.0], [135.04404, 9596707.0], [136.04739, 664289.0], [161.05968, 9970785.0], [162.06741, 28190808.0], [163.07077, 3067274.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H22O", "inchikey": "MIZGSAALSYARKU-UHFFFAOYSA-N", "smiles": "CC1C(C2=C(C1(C)C)C(=O)CCC2)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"70.07769": "Theoretical m/z 70.077704, Mass diff 0 (0.2 ppm), SMILES CCC(C)C, Annotation [C5H12-2H]+, Rule of HR False", "77.03856": "Theoretical m/z 77.038579, Mass diff 0 (0.24 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-7H]+, Rule of HR True", "78.04641": "Theoretical m/z 78.046404, Mass diff 0 (0.08 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-6H]+, Rule of HR False", "79.05422": "Theoretical m/z 79.054229, Mass diff 0 (0.11 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-5H]+, Rule of HR True", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08551": "Theoretical m/z 83.085529, Mass diff 0 (0.23 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.09337": "Theoretical m/z 84.093354, Mass diff 0 (0.19 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12]+, Rule of HR False", "85.10115": "Theoretical m/z 85.101179, Mass diff 0 (0.34 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12+H]+, Rule of HR True", "91.05421": "Theoretical m/z 91.054227, Mass diff 0 (0.18 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-7H]+, Rule of HR True", "92.06203": "Theoretical m/z 92.062052, Mass diff 0 (0.24 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-6H]+, Rule of HR False", "93.06989": "Theoretical m/z 93.069877, Mass diff 0 (0.14 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-5H]+, Rule of HR True", "94.04132": "Theoretical m/z 94.041313, Mass diff 0 (0.07 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.04913": "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "95.08551": "Theoretical m/z 95.085525, Mass diff 0 (0.15 ppm), SMILES CC(C)CC(C)C, Annotation [C7H16-5H]+, Rule of HR True", "103.05418": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06202": "Theoretical m/z 104.06205, Mass diff 0 (0.28 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-8H]+, Rule of HR False", "105.06986": "Theoretical m/z 105.069875, Mass diff 0 (0.14 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-7H]+, Rule of HR True", "107.08548": "Theoretical m/z 107.085525, Mass diff 0 (0.42 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-5H]+, Rule of HR True", "109.10114": "Theoretical m/z 109.101175, Mass diff 0 (0.32 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06197": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06979": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08548": "Theoretical m/z 119.085525, Mass diff 0 (0.37 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-5H]+, Rule of HR True", "121.06472": "Theoretical m/z 121.06479, Mass diff 0 (0.58 ppm), SMILES O=C1C=C(CC)CCC1, Annotation [C8H12O-3H]+, Rule of HR True", "121.10109": "Theoretical m/z 121.101175, Mass diff 0 (0.7 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-3H]+, Rule of HR True", "123.11676": "Theoretical m/z 123.116825, Mass diff 0 (0.53 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-H]+, Rule of HR True", "128.06195": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06979": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08548": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "133.1011": "Theoretical m/z 133.10118, Mass diff 0 (0.6 ppm), SMILES C1=C(C)C(C)(C)CC1(C)C, Annotation [C10H18-5H]+, Rule of HR True", "135.08037": "Theoretical m/z 135.080438, Mass diff 0 (0.5 ppm), SMILES O=C1C=C(CCC1)C(C)C, Annotation [C9H14O-3H]+, Rule of HR True", "136.0881": "Theoretical m/z 136.088263, Mass diff 0 (1.2 ppm), SMILES O=C1C=C(CCC1)C(C)C, Annotation [C9H14O-2H]+, Rule of HR False", "143.08545": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "145.10106": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "147.08032": "Theoretical m/z 147.080443, Mass diff 0 (0.84 ppm), SMILES O=C1C=C(CCC1)C(C)(C)C, Annotation [C10H16O-5H]+, Rule of HR True", "147.11671": "Theoretical m/z 147.11682, Mass diff 0 (0.75 ppm), SMILES C1=C(CC)C(C)(C)CC1(C)C, Annotation [C11H20-5H]+, Rule of HR True", "149.09595": "Theoretical m/z 149.096094, Mass diff 0 (0.96 ppm), SMILES O=C1C=C(CCC1)C(C)(C)C, Annotation [C10H16O-3H]+, Rule of HR True", "158.10886": "Theoretical m/z 158.10955, Mass diff 0 (0 ppm), Formula C12H14", "159.11668": "Theoretical m/z 159.117375, Mass diff 0 (0 ppm), Formula C12H15", "161.09596": "Theoretical m/z 161.096099, Mass diff 0 (0.86 ppm), SMILES O=CC1=C(C)C(C)(C)CC1(C)C, Annotation [C11H18O-5H]+, Rule of HR True", "163.11159": "Theoretical m/z 163.111749, Mass diff 0 (0.97 ppm), SMILES O=C1C=C(CCC1)C(C)(C)CC, Annotation [C11H18O-3H]+, Rule of HR True", "165.06966": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "173.13232": "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17", "175.11157": "Theoretical m/z 175.111749, Mass diff 0 (1.02 ppm), SMILES O=C1C2=C(CCC1)C(C)(C)CC2C, Annotation [C12H18O-3H]+, Rule of HR True", "176.11932": "Theoretical m/z 176.119564, Mass diff 0 (1.39 ppm), SMILES O=CC1=C(C)C(C)(C)C(C)C1(C)C, Annotation [C12H20O-4H]+, Rule of HR False", "177.12717": "Theoretical m/z 177.127389, Mass diff 0 (1.24 ppm), SMILES O=CC1=C(C)C(C)(C)C(C)C1(C)C, Annotation [C12H20O-3H]+, Rule of HR True", "188.15579": "Theoretical m/z 188.156501, Mass diff 0 (0 ppm), Formula C14H20", "191.14282": "Theoretical m/z 191.143045, Mass diff 0 (1.18 ppm), SMILES O=CC1=C(CC)C(C)(C)C(C)C1(C)C, Annotation [C13H22O-3H]+, Rule of HR True", "206.16634": "Theoretical m/z 206.16652, Mass diff 0 (0.87 ppm), SMILES O=C1C2=C(CCC1)C(C)(C)C(C)C2(C)C, Annotation [C14H22O]+, Rule of HR False"}, "num_peaks": "65", "compound_name": "Cashmeran", "retention_time": null, "retention_index": 1493.7, "precursor_mz": 206.16634, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[70.07769, 170150.0], [77.03856, 1814540.0], [78.04641, 413217.0], [79.05422, 2463108.0], [80.05756, 249871.0], [81.06988, 663347.0], [83.08551, 238097.0], [84.09337, 225824.0], [85.10115, 161900.0], [91.05421, 7705850.0], [92.06203, 1968605.0], [93.06989, 2507284.0], [94.04132, 326314.0], [95.04913, 199492.0], [95.08551, 937654.0], [103.05418, 669563.0], [104.06202, 179308.0], [105.06986, 3613553.0], [106.0732, 378333.0], [107.08548, 6483648.0], [108.08884, 651942.0], [109.10114, 393313.0], [115.05418, 1158181.0], [116.06197, 294714.0], [117.06979, 1187358.0], [118.07759, 164341.0], [119.08548, 3174180.0], [120.08889, 528152.0], [121.06472, 409900.0], [121.10109, 6190964.0], [122.10445, 722073.0], [123.11676, 721114.0], [128.06195, 428537.0], [129.06979, 475669.0], [131.08548, 1541663.0], [132.08893, 221793.0], [133.1011, 2382331.0], [134.1044, 390642.0], [135.08037, 4377674.0], [136.0881, 605487.0], [143.08545, 340766.0], [145.10106, 1379968.0], [146.10443, 204896.0], [147.08032, 610711.0], [147.11671, 1546571.0], [148.12001, 258105.0], [149.09595, 2865356.0], [150.09921, 564037.0], [158.10886, 369370.0], [159.11668, 452141.0], [161.09596, 778786.0], [163.11159, 11112222.0], [164.11935, 2366166.0], [165.06966, 168622.0], [173.13232, 3378604.0], [174.13567, 474777.0], [175.11157, 288224.0], [176.11932, 621004.0], [177.12717, 1444692.0], [178.13046, 248007.0], [188.15579, 251143.0], [191.14282, 15899966.0], [192.14613, 2258648.0], [206.16634, 8855552.0], [207.16969, 1397502.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H24O", "inchikey": "IKTHMQYJOWTSJO-UHFFFAOYSA-N", "smiles": "CC(=O)C1=C2CCC(C2=CC(=C1)C(C)(C)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03825": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "89.0382": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "105.06944": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.0537": "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7", "116.06147": "Theoretical m/z 116.0626, Mass diff 0.001 (0 ppm), Formula C9H8", "117.06932": "Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9", "127.05358": "Theoretical m/z 127.054775, Mass diff 0.001 (0 ppm), Formula C10H7", "128.06143": "Theoretical m/z 128.062044, Mass diff 0.001 (4.8 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-6H]+, Rule of HR False", "129.06923": "Theoretical m/z 129.069869, Mass diff 0.001 (4.95 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-5H]+, Rule of HR True", "131.08493": "Theoretical m/z 131.085519, Mass diff 0.001 (4.49 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-3H]+, Rule of HR True", "139.05356": "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7", "141.06921": "Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9", "143.08485": "Theoretical m/z 143.085519, Mass diff 0.001 (4.68 ppm), SMILES C1=CC=C2C(=C1)CCC2(C)C, Annotation [C11H14-3H]+, Rule of HR True", "145.10048": "Theoretical m/z 145.101169, Mass diff 0.001 (4.75 ppm), SMILES C1=CC=C2C(=C1)CCC2(C)C, Annotation [C11H14-H]+, Rule of HR True", "153.06911": "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9", "155.08473": "Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11", "165.06906": "Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9", "169.10028": "Theoretical m/z 169.101725, Mass diff 0.001 (0 ppm), Formula C13H13", "171.11597": "Theoretical m/z 171.11682, Mass diff 0.001 (4.97 ppm), SMILES C1=CC(=CC(=C1)C(C)(C)C)C(C)C, Annotation [C13H20-5H]+, Rule of HR True", "183.07951": "Theoretical m/z 183.08099, Mass diff 0.001 (0 ppm), Formula C13H11O", "229.15759": "Theoretical m/z 229.158695, Mass diff 0.001 (4.82 ppm), SMILES O=CC=1C=C(C=C2C=1CCC2(C)C)C(C)(C)C, Annotation [C16H22O-H]+, Rule of HR True", "244.181": "Theoretical m/z 244.18216, Mass diff 0.001 (4.75 ppm), SMILES O=C(C=1C=C(C=C2C=1CCC2(C)C)C(C)(C)C)C, Annotation [C17H24O]+, Rule of HR False"}, "num_peaks": "42", "compound_name": "Celestolide", "retention_time": null, "retention_index": 1696.1, "precursor_mz": 244.181, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03825, 487857.0], [89.0382, 408829.0], [92.04346, 2593039.0], [93.05132, 721312.0], [105.06944, 463424.0], [115.0537, 2575111.0], [116.06147, 573321.0], [117.06932, 422612.0], [127.05358, 424168.0], [128.06143, 4033858.0], [129.06923, 2929392.0], [130.0771, 715921.0], [131.08493, 4207516.0], [132.08827, 369849.0], [139.05356, 404717.0], [141.06921, 2785824.0], [142.07701, 941978.0], [143.08485, 1608290.0], [145.10048, 1209648.0], [152.06128, 963460.0], [153.06911, 1078484.0], [154.07686, 546139.0], [155.08473, 1824512.0], [156.09254, 1000989.0], [157.10036, 733773.0], [159.11603, 558837.0], [165.06906, 672748.0], [169.10028, 444928.0], [171.11597, 1266821.0], [173.09522, 14969032.0], [174.09854, 1937450.0], [183.07951, 456970.0], [185.09515, 1292289.0], [186.09839, 403025.0], [187.14717, 1664976.0], [188.1185, 500689.0], [201.12636, 703110.0], [229.15759, 32605792.0], [230.16087, 5736290.0], [231.16425, 465113.0], [244.181, 14749756.0], [245.1843, 2726308.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H24O", "inchikey": "VDBHOHJWUDKDRW-UHFFFAOYSA-N", "smiles": "CC1C(C2=C(C1(C)C)C=C(C(=C2)C)C(=O)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03824": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "85.1008": "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13", "105.06943": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05372": "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7", "117.06934": "Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9", "128.06145": "Theoretical m/z 128.062044, Mass diff 0.001 (4.64 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-6H]+, Rule of HR False", "129.06924": "Theoretical m/z 129.069869, Mass diff 0.001 (4.87 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-5H]+, Rule of HR True", "131.08496": "Theoretical m/z 131.085519, Mass diff 0.001 (4.27 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-3H]+, Rule of HR True", "141.0692": "Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9", "143.08487": "Theoretical m/z 143.086075, Mass diff 0.001 (0 ppm), Formula C11H11", "145.10046": "Theoretical m/z 145.101725, Mass diff 0.001 (0 ppm), Formula C11H13", "153.06911": "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9", "155.08473": "Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11", "165.06908": "Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9", "169.10034": "Theoretical m/z 169.101725, Mass diff 0.001 (0 ppm), Formula C13H13", "173.09523": "Theoretical m/z 173.096094, Mass diff 0.001 (4.99 ppm), SMILES O=C(C1=CC=C(C=C1C)C(C)C)C, Annotation [C12H16O-3H]+, Rule of HR True", "183.07959": "Theoretical m/z 183.08099, Mass diff 0.001 (0 ppm), Formula C13H11O", "185.13156": "Theoretical m/z 185.13247, Mass diff 0.001 (4.92 ppm), SMILES C1=CC2=C(C=C1C)C(C)(C)CC2(C)C, Annotation [C14H20-3H]+, Rule of HR True", "213.12642": "Theoretical m/z 213.127389, Mass diff 0.001 (4.55 ppm), SMILES O=CC1=CC2=C(C=C1C)C(C)(C)CC2(C)C, Annotation [C15H20O-3H]+, Rule of HR True", "229.15759": "Theoretical m/z 229.158695, Mass diff 0.001 (4.82 ppm), SMILES O=CC1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C, Annotation [C16H22O-H]+, Rule of HR True", "244.18102": "Theoretical m/z 244.18216, Mass diff 0.001 (4.67 ppm), SMILES O=C(C1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C)C, Annotation [C17H24O]+, Rule of HR False"}, "num_peaks": "40", "compound_name": "Phantolide", "retention_time": null, "retention_index": 1737.4, "precursor_mz": 244.18102, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03824, 493780.0], [85.1008, 485174.0], [105.06943, 427565.0], [115.05372, 2553329.0], [116.05708, 461186.0], [117.06934, 467016.0], [128.06145, 3449773.0], [129.06924, 2017716.0], [130.07712, 442873.0], [131.08496, 2028725.0], [141.0692, 4002902.0], [142.07703, 2241288.0], [143.08487, 1778939.0], [145.10046, 4907542.0], [146.10382, 537103.0], [152.06128, 1044922.0], [153.06911, 1659380.0], [154.0769, 746722.0], [155.08473, 2249678.0], [156.09254, 2443185.0], [157.10037, 1574717.0], [159.11601, 942428.0], [165.06908, 507713.0], [169.10034, 646589.0], [170.10811, 1173260.0], [171.11592, 2856790.0], [172.11928, 467540.0], [173.09523, 2638499.0], [183.07959, 466453.0], [185.13156, 2708116.0], [186.13939, 1443984.0], [187.14716, 7484051.0], [188.1505, 1086975.0], [199.1107, 577317.0], [213.12642, 599437.0], [229.15759, 41551280.0], [230.16087, 7240607.0], [231.16425, 575325.0], [244.18102, 5408562.0], [245.18433, 1000284.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H28N2O3", "inchikey": "NWUWYYSKZYIQAE-WMCAAGNKSA-N", "smiles": "CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"72.08071": "Theoretical m/z 72.080772, Mass diff 0 (-0.87 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True", "77.03853": "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04637": "Theoretical m/z 78.046403, Mass diff 0 (0.42 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "91.0542": "Theoretical m/z 91.054226, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "93.06988": "Theoretical m/z 93.069876, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True", "98.05999": "Theoretical m/z 98.060037, Mass diff 0 (0.48 ppm), SMILES O=C(N)CC(C)C, Annotation [C5H11NO-3H]+, Rule of HR True", "102.04639": "Theoretical m/z 102.046398, Mass diff 0 (0.08 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-4H]+, Rule of HR False", "103.05418": "Theoretical m/z 103.054223, Mass diff 0 (0.42 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-3H]+, Rule of HR True", "104.062": "Theoretical m/z 104.062048, Mass diff 0 (0.47 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-2H]+, Rule of HR False", "105.06986": "Theoretical m/z 105.069873, Mass diff 0 (0.13 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-H]+, Rule of HR True", "114.12772": "Theoretical m/z 114.128275, Mass diff 0 (0 ppm), Formula C7H16N", "115.05423": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "115.08656": "Theoretical m/z 115.086589, Mass diff 0 (0.26 ppm), SMILES O=C(N)C(N)C(C)C, Annotation [C5H12N2O-H]+, Rule of HR True", "116.07054": "Theoretical m/z 116.070606, Mass diff 0 (0.57 ppm), SMILES O=C(OC(C)C)NC, Annotation [C5H11NO2-H]+, Rule of HR True", "117.06978": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08544": "Theoretical m/z 119.085529, Mass diff 0 (0.75 ppm), SMILES C=1C=C(C=CC=1C)CC, Annotation [C9H12-H]+, Rule of HR True", "120.08067": "Theoretical m/z 120.080776, Mass diff 0 (0.88 ppm), SMILES NCC1=CC=C(C=C1)C, Annotation [C8H11N-H]+, Rule of HR True", "133.0885": "Theoretical m/z 133.088599, Mass diff 0 (0.74 ppm), SMILES NC(C1=CC=C(C=C1)C)C, Annotation [C9H13N-2H]+, Rule of HR False", "134.09628": "Theoretical m/z 134.096424, Mass diff 0 (1.07 ppm), SMILES NC(C1=CC=C(C=C1)C)C, Annotation [C9H13N-H]+, Rule of HR True", "143.08145": "Theoretical m/z 143.081501, Mass diff 0 (0.35 ppm), SMILES O=CNC(C(=O)N)C(C)C, Annotation [C6H12N2O2-H]+, Rule of HR True", "144.06541": "Theoretical m/z 144.065525, Mass diff 0 (0.8 ppm), SMILES O=CCNC(=O)OC(C)C, Annotation [C6H11NO3-H]+, Rule of HR True", "146.05992": "Theoretical m/z 146.060037, Mass diff 0 (0.8 ppm), SMILES O=CNCC1=CC=C(C=C1)C, Annotation [C9H11NO-3H]+, Rule of HR True", "158.11748": "Theoretical m/z 158.117557, Mass diff 0 (0.49 ppm), SMILES O=C(OC(C)C)NCC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True", "160.07556": "Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO", "174.09129": "Theoretical m/z 174.091333, Mass diff 0 (0.25 ppm), SMILES O=C(NC(C1=CC=C(C=C1)C)C)C, Annotation [C11H15NO-3H]+, Rule of HR True", "202.12248": "Theoretical m/z 202.122644, Mass diff 0 (0.81 ppm), SMILES O=C(NCC1=CC=C(C=C1)C)CC(C)C, Annotation [C13H19NO-3H]+, Rule of HR True"}, "num_peaks": "32", "compound_name": "Iprovalicarb isomer 2", "retention_time": null, "retention_index": 2205.1, "precursor_mz": 320.98029, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[72.08071, 11868869.0], [77.03853, 1384129.0], [78.04637, 624744.0], [91.0542, 11784661.0], [92.05756, 1162426.0], [93.06988, 2126123.0], [98.05999, 22769174.0], [99.06335, 1399915.0], [102.04639, 635115.0], [103.05418, 957635.0], [104.062, 932450.0], [105.06986, 634005.0], [114.12772, 1442795.0], [115.05423, 4802169.0], [115.08656, 682317.0], [116.07054, 51045976.0], [117.06978, 12261972.0], [118.065, 4640996.0], [119.08544, 27047296.0], [120.08067, 7064958.0], [133.0885, 693784.0], [134.09628, 52546120.0], [135.09959, 5411112.0], [143.08145, 1350994.0], [144.06541, 815234.0], [146.05992, 2377373.0], [158.11748, 5129462.0], [159.12079, 704241.0], [160.07556, 715896.0], [174.09129, 1568845.0], [202.12248, 1563146.0], [217.14607, 609247.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H13NO2", "inchikey": "VXPLXMJHHKHSOA-UHFFFAOYSA-N", "smiles": "CC(C)OC(=O)NC1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03853": "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "91.04164": "Theoretical m/z 91.041647, Mass diff 0 (0.08 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False", "92.04947": "Theoretical m/z 92.049472, Mass diff 0 (0.03 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True", "93.05727": "Theoretical m/z 93.057297, Mass diff 0 (0.3 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False", "103.05417": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "118.06502": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "120.08067": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "179.09396": "Theoretical m/z 179.094086, Mass diff 0 (0.71 ppm), SMILES O=C(OC(C)C)NC1=CC=CC=C1, Annotation [C10H13NO2]+, Rule of HR False"}, "num_peaks": "14", "compound_name": "Propham", "retention_time": null, "retention_index": 1428.8, "precursor_mz": 179.09396, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03853, 3191042.0], [91.04164, 3699709.0], [92.04947, 7294446.0], [93.05727, 74019688.0], [94.06057, 5254457.0], [103.05417, 871798.0], [118.06502, 1548241.0], [119.03653, 2632696.0], [120.08067, 20807214.0], [121.08402, 1775723.0], [137.04703, 45162664.0], [138.05034, 3788916.0], [179.09396, 20385250.0], [180.09726, 2280362.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO3", "inchikey": "ISRUGXGCCGIOQO-UHFFFAOYSA-N", "smiles": "CC(C)OC1=CC=CC=C1OC(=O)NC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"81.03347": "Theoretical m/z 81.03404, Mass diff 0 (0 ppm), Formula C5H5O", "109.0285": "Theoretical m/z 109.028408, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=C1(O), Annotation [C6H6O2-H]+, Rule of HR True", "110.03617": "Theoretical m/z 110.036233, Mass diff 0 (0.57 ppm), SMILES OC1=CC=CC=C1(O), Annotation [C6H6O2]+, Rule of HR False", "137.02325": "Theoretical m/z 137.023319, Mass diff 0 (0.5 ppm), SMILES O=COC1=CC=CC=C1(O), Annotation [C7H6O3-H]+, Rule of HR True", "152.08307": "Theoretical m/z 152.083176, Mass diff 0 (0.7 ppm), SMILES OC1=CC=CC=C1(OC(C)C), Annotation [C9H12O2]+, Rule of HR False"}, "num_peaks": "7", "compound_name": "Propoxur", "retention_time": null, "retention_index": 1588.6, "precursor_mz": 166.07762, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[81.03347, 8632450.0], [82.04128, 6604554.0], [109.0285, 3433710.0], [110.03617, 159188736.0], [111.03939, 10433191.0], [137.02325, 2063426.0], [152.08307, 18518418.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H18ClN3O4", "inchikey": "HZRSNVGNWUDEFX-UHFFFAOYSA-N", "smiles": "COC(=O)N(C1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"75.02292": "Theoretical m/z 75.022928, Mass diff 0 (0.1 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "77.03854": "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04639": "Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "104.04942": "Theoretical m/z 104.049478, Mass diff 0 (0.56 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-3H]+, Rule of HR True", "110.99956": "Theoretical m/z 110.999607, Mass diff 0 (0.42 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True", "132.0443": "Theoretical m/z 132.044397, Mass diff 0 (0.73 ppm), SMILES N=COCC=1C=CC=CC=1, Annotation [C8H9NO-3H]+, Rule of HR True", "139.00566": "Theoretical m/z 139.005746, Mass diff 0 (0.62 ppm), SMILES NNC1=CC=C(C=C1)Cl, Annotation [C6H7ClN2-3H]+, Rule of HR True", "164.0705": "Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES O=C(OC)NC1=CC=CC=C1C, Annotation [C9H11NO2-H]+, Rule of HR True", "179.01315": "Theoretical m/z 179.013241, Mass diff 0 (0.51 ppm), SMILES OCC=CNC1=CC=C(C=C1)Cl, Annotation [C9H10ClNO-4H]+, Rule of HR False", "193.01633": "Theoretical m/z 193.016315, Mass diff 0 (0.08 ppm), SMILES OC1=NN(C=C1)C2=CC=C(C=C2)Cl, Annotation [C9H7ClN2O-H]+, Rule of HR True", "194.02409": "Theoretical m/z 194.02414, Mass diff 0 (0.26 ppm), SMILES OC1=NN(C=C1)C2=CC=C(C=C2)Cl, Annotation [C9H7ClN2O]+, Rule of HR False", "283.06314": "Theoretical m/z 283.063282, Mass diff 0 (0.5 ppm), SMILES N2=C(OCC=1C=CC=CC=1)C=CN2C3=CC=C(C=C3)Cl, Annotation [C16H13ClN2O-H]+, Rule of HR True", "325.06119": "Theoretical m/z 325.061255, Mass diff 0 (0.2 ppm), SMILES O=CNC1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl, Annotation [C17H14ClN3O2-2H]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Pyraclostrobin", "retention_time": null, "retention_index": 2964.2, "precursor_mz": 387.39896, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02292, 1941698.0], [77.03854, 4987618.0], [78.04639, 2294508.0], [104.04942, 8688712.0], [110.99956, 2409817.0], [132.0443, 121840808.0], [133.04761, 10962368.0], [139.00566, 4016833.0], [141.0027, 1310691.0], [164.0705, 29023748.0], [165.07382, 2566806.0], [179.01315, 2678780.0], [193.01633, 1553056.0], [194.02409, 2333844.0], [283.06314, 3281990.0], [325.06119, 2427058.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H16ClNOS", "inchikey": "QHTQREMOGMZHJV-UHFFFAOYSA-N", "smiles": "CCN(CC)C(=O)SCC1=CC=C(C=C1)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"72.04432": "Theoretical m/z 72.044388, Mass diff 0 (-0.94 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True", "75.0229": "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "77.03851": "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "89.03851": "Theoretical m/z 89.038575, Mass diff 0 (0.74 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True", "90.04636": "Theoretical m/z 90.046401, Mass diff 0 (0.45 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False", "98.9996": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "100.0756": "Theoretical m/z 100.075687, Mass diff 0 (0.87 ppm), SMILES O=CN(CC)CC, Annotation [C5H11NO-H]+, Rule of HR True", "118.03201": "Theoretical m/z 118.032108, Mass diff 0 (0.83 ppm), SMILES O=C(N(C)CC)S, Annotation [C4H9NOS-H]+, Rule of HR True", "121.01055": "Theoretical m/z 121.010644, Mass diff 0 (0.78 ppm), SMILES C1=CC=C(C=C1)CS, Annotation [C7H8S-3H]+, Rule of HR True", "125.01517": "Theoretical m/z 125.015255, Mass diff 0 (0.68 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True", "128.10683": "Theoretical m/z 128.107539, Mass diff 0 (0 ppm), Formula C7H14NO", "132.04765": "Theoretical m/z 132.047763, Mass diff 0 (0.86 ppm), SMILES O=C(N(CC)CC)S, Annotation [C5H11NOS-H]+, Rule of HR True", "154.97153": "Theoretical m/z 154.972224, Mass diff 0 (0 ppm), Formula C7H4ClS", "156.98723": "Theoretical m/z 156.987323, Mass diff 0 (0.6 ppm), SMILES C=1C=C(C=CC=1CS)Cl, Annotation [C7H7ClS-H]+, Rule of HR True", "224.08353": "Theoretical m/z 224.084217, Mass diff 0 (0 ppm), Formula C12H15ClNO", "257.06329": "Theoretical m/z 257.063569, Mass diff 0 (1.08 ppm), SMILES O=C(N(CC)CC)SCC1=CC=C(C=C1)Cl, Annotation [C12H16ClNOS]+, Rule of HR False"}, "num_peaks": "27", "compound_name": "Thiobencarb", "retention_time": null, "retention_index": 1957.0, "precursor_mz": 257.06329, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[72.04432, 73205752.0], [73.04769, 3413076.0], [75.0229, 1266409.0], [77.03851, 1672189.0], [89.03851, 19931046.0], [90.04636, 3807648.0], [98.9996, 5474148.0], [100.0756, 123469712.0], [100.99657, 1714767.0], [101.07893, 6874236.0], [118.03201, 6661496.0], [119.03987, 3721500.0], [121.01055, 2928270.0], [125.01517, 52294492.0], [126.01849, 3946427.0], [127.01216, 16472240.0], [128.01553, 1312243.0], [128.10683, 1240688.0], [132.04765, 10170105.0], [154.97153, 2821956.0], [156.98723, 2067905.0], [224.08353, 10110482.0], [225.08673, 1490780.0], [226.08052, 3106454.0], [257.06329, 16551845.0], [258.0669, 2108335.0], [259.06039, 5927956.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO2", "inchikey": "QBSJMKIUCUGGNG-UHFFFAOYSA-N", "smiles": "CC(C)C1=CC=CC=C1OC(=O)NC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03852": "Theoretical m/z 77.038578, Mass diff 0 (0.75 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "91.05419": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.062": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06985": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "103.05416": "Theoretical m/z 103.054223, Mass diff 0 (0.62 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True", "105.06984": "Theoretical m/z 105.069873, Mass diff 0 (0.32 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True", "107.04909": "Theoretical m/z 107.049141, Mass diff 0 (-0.48 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "115.05416": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.04918": "Theoretical m/z 119.049142, Mass diff 0 (0.32 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-3H]+, Rule of HR True", "121.06469": "Theoretical m/z 121.064792, Mass diff 0 (0.84 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-H]+, Rule of HR True", "136.08818": "Theoretical m/z 136.088273, Mass diff 0 (0.68 ppm), SMILES OC1=CC=CC=C1C(C)C, Annotation [C9H12O]+, Rule of HR False"}, "num_peaks": "14", "compound_name": "Isoprocarb", "retention_time": null, "retention_index": 1511.8, "precursor_mz": 162.06744, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03852, 9143531.0], [91.05419, 24827492.0], [92.062, 4600860.0], [93.06985, 17958384.0], [94.0732, 1529453.0], [103.05416, 8619170.0], [105.06984, 1514840.0], [107.04909, 3656625.0], [115.05416, 2657342.0], [119.04918, 1839874.0], [121.06469, 151073376.0], [122.06792, 12611880.0], [136.08818, 39089756.0], [137.09149, 3776690.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H10Cl2N2O2", "inchikey": "XKJMBINCVNINCA-UHFFFAOYSA-N", "smiles": "CN(C(=O)NC1=CC(=C(C=C1)Cl)Cl)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"67.05417": "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7", "69.06981": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "70.07766": "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10", "71.08546": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "72.98389": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "73.02837": "Theoretical m/z 73.028954, Mass diff 0 (0 ppm), Formula C3H5O2", "74.01502": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02289": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.0385": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04636": "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6", "79.05416": "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7", "81.06984": "Theoretical m/z 81.069878, Mass diff 0 (-0.46 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "82.07763": "Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10", "82.94488": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "83.08545": "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11", "85.02834": "Theoretical m/z 85.028954, Mass diff 0 (0 ppm), Formula C4H5O2", "85.97913": "Theoretical m/z 85.979752, Mass diff 0 (0 ppm), Formula C3HClN", "86.03617": "Theoretical m/z 86.036779, Mass diff 0 (0 ppm), Formula C4H6O2", "87.04398": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "88.0181": "Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N", "89.03851": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.03379": "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N", "92.06197": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06986": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04907": "Theoretical m/z 95.049141, Mass diff 0 (-0.75 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "95.08546": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "96.98391": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "97.97918": "Theoretical m/z 97.979752, Mass diff 0 (0 ppm), Formula C4HClN", "99.04396": "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2", "104.06193": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06981": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.94486": "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2", "108.05691": "Theoretical m/z 108.057515, Mass diff 0 (0 ppm), Formula C7H8O", "108.98388": "Theoretical m/z 108.983957, Mass diff 0 (0.7 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True", "109.97909": "Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN", "111.04388": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "121.06468": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.99477": "Theoretical m/z 123.994851, Mass diff 0 (0.66 ppm), SMILES NC=1C=CC=C(C=1)Cl, Annotation [C6H6ClN-3H]+, Rule of HR True", "125.00257": "Theoretical m/z 125.002676, Mass diff 0 (0.85 ppm), SMILES NC=1C=CC=C(C=1)Cl, Annotation [C6H6ClN-2H]+, Rule of HR False", "125.05957": "Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2", "126.06738": "Theoretical m/z 126.06808, Mass diff 0 (0 ppm), Formula C7H10O2", "128.04922": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", "132.9605": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "133.06468": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "135.08025": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "138.99435": "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO", "139.07532": "Theoretical m/z 139.075905, Mass diff 0 (0 ppm), Formula C8H11O2", "144.96045": "Theoretical m/z 144.960636, Mass diff 0 (1.28 ppm), SMILES C=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H4Cl2-H]+, Rule of HR True", "151.07526": "Theoretical m/z 151.075905, Mass diff 0 (0 ppm), Formula C9H11O2", "152.99748": "Theoretical m/z 152.997595, Mass diff 0 (0.75 ppm), SMILES O=CNC=1C=CC=C(C=1)Cl, Annotation [C7H6ClNO-2H]+, Rule of HR False", "158.96364": "Theoretical m/z 158.963706, Mass diff 0 (0.41 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N-2H]+, Rule of HR False", "159.97142": "Theoretical m/z 159.971531, Mass diff 0 (0.69 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True", "160.9792": "Theoretical m/z 160.979356, Mass diff 0 (0.97 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N]+, Rule of HR False", "172.96663": "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2", "173.95067": "Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO", "187.96631": "Theoretical m/z 187.966449, Mass diff 0 (0.74 ppm), SMILES O=CNC=1C=CC(=C(C=1)Cl)Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True", "201.94553": "Theoretical m/z 201.946259, Mass diff 0 (0 ppm), Formula C7H2Cl2NO2", "248.0112": "Theoretical m/z 248.011384, Mass diff 0 (0.74 ppm), SMILES O=C(NC=1C=CC(=C(C=1)Cl)Cl)N(OC)C, Annotation [C9H10Cl2N2O2]+, Rule of HR False"}, "num_peaks": "138", "compound_name": "Linuron", "retention_time": null, "retention_index": 1954.1, "precursor_mz": 248.0112, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[67.05417, 189052.0], [69.06981, 1240120.0], [70.07766, 472556.0], [71.08546, 867766.0], [71.97602, 54988.0], [72.98389, 290716.0], [73.02837, 56834.0], [74.01502, 207832.0], [75.02289, 209830.0], [77.0385, 66458.0], [78.04636, 66653.0], [79.05416, 71431.0], [81.06984, 147216.0], [82.07763, 224874.0], [82.94488, 105125.0], [83.08545, 1032009.0], [83.97602, 78155.0], [84.09332, 495011.0], [84.94197, 156830.0], [85.02834, 156884.0], [85.1011, 1634558.0], [85.97913, 61350.0], [86.03617, 62897.0], [86.10443, 188860.0], [86.98087, 39777.0], [87.01026, 102690.0], [87.04398, 112733.0], [88.0181, 218420.0], [89.03851, 431111.0], [90.03379, 463111.0], [92.06197, 30446.0], [93.06986, 83654.0], [95.04907, 33709.0], [95.08546, 276620.0], [95.97601, 35391.0], [96.98391, 518511.0], [97.10112, 505605.0], [97.97918, 64038.0], [98.03616, 172516.0], [98.10895, 87779.0], [98.98093, 337883.0], [99.04396, 342515.0], [99.11674, 167453.0], [99.97617, 44418.0], [100.99657, 51879.0], [101.07896, 221400.0], [104.06193, 63731.0], [105.06981, 36720.0], [106.94486, 142348.0], [108.05691, 78288.0], [108.98388, 528696.0], [109.10111, 97604.0], [109.97909, 109826.0], [110.10892, 120370.0], [110.98087, 181604.0], [111.04388, 40591.0], [111.11673, 567806.0], [111.97617, 36877.0], [112.12454, 133143.0], [113.13232, 189833.0], [114.13578, 35052.0], [121.06468, 62875.0], [123.11668, 48574.0], [123.99477, 1637774.0], [124.12463, 100262.0], [125.00257, 2042900.0], [125.05957, 46273.0], [125.13237, 220033.0], [125.99178, 708136.0], [126.06738, 163630.0], [127.01214, 665113.0], [127.14799, 228601.0], [128.04922, 34146.0], [128.06187, 72299.0], [129.0697, 91141.0], [132.9605, 1732847.0], [133.01334, 765757.0], [133.06468, 34283.0], [133.96379, 91411.0], [134.9575, 1076363.0], [135.08025, 48109.0], [135.96094, 42345.0], [136.95456, 132100.0], [137.02319, 45013.0], [138.99435, 31935.0], [139.07532, 39313.0], [139.148, 30899.0], [141.01446, 56617.0], [141.06972, 42165.0], [144.96045, 81236.0], [145.06467, 72377.0], [146.95749, 45674.0], [147.08028, 40447.0], [151.07526, 78408.0], [152.99748, 82484.0], [153.06972, 81551.0], [158.96364, 510054.0], [159.97142, 2886702.0], [160.9792, 930459.0], [161.96841, 1782710.0], [162.97624, 397446.0], [163.07523, 48965.0], [163.1481, 49726.0], [163.96542, 353824.0], [172.96663, 364088.0], [173.95067, 69137.0], [174.96368, 176685.0], [182.02394, 219299.0], [183.01305, 29099.0], [186.95848, 1299606.0], [187.96631, 313718.0], [188.95548, 857536.0], [189.96332, 186926.0], [190.95245, 137352.0], [191.9604, 47830.0], [195.08029, 44992.0], [197.09592, 34790.0], [198.95735, 92614.0], [199.99004, 68767.0], [200.10416, 41752.0], [201.94553, 67186.0], [202.95348, 33251.0], [209.08081, 61783.0], [221.08427, 44558.0], [223.03563, 36818.0], [239.00398, 30737.0], [248.0112, 2075778.0], [249.01437, 81828.0], [250.00818, 1307328.0], [251.0116, 74515.0], [252.00517, 181091.0], [252.98311, 32483.0], [258.0669, 57263.0], [282.05035, 44010.0], [283.048, 46646.0], [301.01404, 30635.0], [305.02228, 45764.0], [447.34622, 81413.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11BrN2O2", "inchikey": "WLFDQEVORAMCIM-UHFFFAOYSA-N", "smiles": "CN(C(=O)NC1=CC=C(C=C1)Br)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"69.06982": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "70.07767": "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10", "71.08547": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "74.01505": "Theoretical m/z 74.015103, Mass diff 0 (0.71 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.0229": "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "76.03071": "Theoretical m/z 76.030753, Mass diff 0 (0.56 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False", "81.06985": "Theoretical m/z 81.069878, Mass diff 0 (-0.34 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "88.01812": "Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N", "90.03382": "Theoretical m/z 90.033822, Mass diff 0 (0.03 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True", "91.04161": "Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False", "92.06197": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06985": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04128": "Theoretical m/z 94.041313, Mass diff 0 (-0.35 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "104.06197": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "115.05416": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.93333": "Theoretical m/z 116.933987, Mass diff 0 (0 ppm), Formula C3H2Br", "120.05692": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "142.949": "Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br", "154.94893": "Theoretical m/z 154.949085, Mass diff 0 (1 ppm), SMILES C1=CC=C(C=C1)Br, Annotation [C6H5Br-H]+, Rule of HR True", "169.95987": "Theoretical m/z 169.95998, Mass diff 0 (0.65 ppm), SMILES NC1=CC=C(C=C1)Br, Annotation [C6H6BrN-H]+, Rule of HR True", "182.95514": "Theoretical m/z 182.955785, Mass diff 0 (0 ppm), Formula C6H4BrN2", "183.97568": "Theoretical m/z 183.976186, Mass diff 0 (0 ppm), Formula C7H7BrN", "197.95477": "Theoretical m/z 197.954898, Mass diff 0 (0.65 ppm), SMILES O=CNC1=CC=C(C=C1)Br, Annotation [C7H6BrNO-H]+, Rule of HR True", "208.97055": "Theoretical m/z 208.971435, Mass diff 0 (0 ppm), Formula C8H6BrN2", "257.99976": "Theoretical m/z 257.999848, Mass diff 0 (0.34 ppm), SMILES O=C(NC1=CC=C(C=C1)Br)N(OC)C, Annotation [C9H11BrN2O2]+, Rule of HR False"}, "num_peaks": "57", "compound_name": "Metobromuron", "retention_time": null, "retention_index": 1843.9, "precursor_mz": 257.99976, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[69.06982, 79294.0], [70.07767, 70474.0], [71.08547, 67846.0], [74.01505, 127625.0], [75.0229, 397199.0], [76.03071, 324682.0], [81.06985, 62803.0], [85.10112, 274891.0], [88.01812, 73402.0], [90.03382, 1740254.0], [91.04161, 4286118.0], [92.06197, 486809.0], [93.06985, 63603.0], [94.04128, 80858.0], [97.10116, 81181.0], [104.06197, 69168.0], [115.05416, 62621.0], [116.93333, 568369.0], [118.07758, 54780.0], [118.9313, 597649.0], [119.03649, 267143.0], [120.05692, 55021.0], [141.01453, 54888.0], [142.949, 1321804.0], [143.95229, 77689.0], [144.94694, 1331059.0], [145.95021, 64352.0], [147.08029, 182728.0], [148.06293, 247504.0], [154.94893, 381076.0], [156.94696, 395936.0], [168.95209, 1030472.0], [169.95987, 5315114.0], [170.95, 1887914.0], [171.95775, 5272697.0], [172.96568, 835619.0], [182.95514, 466989.0], [183.97568, 89754.0], [184.95309, 459024.0], [185.09596, 63130.0], [185.97357, 66438.0], [196.94698, 2048888.0], [197.04176, 67757.0], [197.95477, 626413.0], [198.0499, 67957.0], [198.94492, 2122378.0], [199.95273, 628910.0], [205.12239, 53628.0], [208.97055, 62176.0], [209.97867, 148722.0], [210.96874, 63647.0], [211.97658, 172472.0], [227.97127, 58107.0], [257.99976, 4258880.0], [259.00308, 400973.0], [259.99765, 4177426.0], [261.00098, 416740.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11ClN2O2", "inchikey": "LKJPSUCKSLORMF-UHFFFAOYSA-N", "smiles": "CN(C(=O)NC1=CC=C(C=C1)Cl)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"72.98392": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01505": "Theoretical m/z 74.015103, Mass diff 0 (0.71 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02291": "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "77.03853": "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04639": "Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "85.02834": "Theoretical m/z 85.028954, Mass diff 0 (0 ppm), Formula C4H5O2", "88.01814": "Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N", "89.03851": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.03381": "Theoretical m/z 90.033822, Mass diff 0 (0.14 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True", "91.05419": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "98.99955": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "105.06986": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.04129": "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O", "110.99953": "Theoretical m/z 110.999607, Mass diff 0 (0.69 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True", "117.06979": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08548": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.05692": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "121.0647": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.9948": "Theoretical m/z 123.995402, Mass diff 0 (0 ppm), Formula C6H3ClN", "125.00259": "Theoretical m/z 125.002676, Mass diff 0 (0.69 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-2H]+, Rule of HR False", "126.01041": "Theoretical m/z 126.010502, Mass diff 0 (0.73 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-H]+, Rule of HR True", "127.01817": "Theoretical m/z 127.018327, Mass diff 0 (1.23 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN]+, Rule of HR False", "131.04906": "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O", "139.0056": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "154.00523": "Theoretical m/z 154.00542, Mass diff 0 (1.24 ppm), SMILES O=CNC1=CC=C(C=C1)Cl, Annotation [C7H6ClNO-H]+, Rule of HR True", "166.08978": "Theoretical m/z 166.086804, Mass diff -0.004 (0 ppm), Formula C9H12NO2", "214.05022": "Theoretical m/z 214.050355, Mass diff 0 (0.63 ppm), SMILES O=C(NC1=CC=C(C=C1)Cl)N(OC)C, Annotation [C9H11ClN2O2]+, Rule of HR False"}, "num_peaks": "56", "compound_name": "Monolinuron", "retention_time": null, "retention_index": 1705.3, "precursor_mz": 214.05022, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[72.98392, 1035007.0], [74.01505, 319609.0], [75.02291, 1404798.0], [77.03853, 210505.0], [78.04639, 238004.0], [84.09333, 236042.0], [85.02834, 211390.0], [85.10113, 185716.0], [86.10447, 117583.0], [88.01814, 125884.0], [89.03851, 216801.0], [90.03381, 3218316.0], [91.05419, 882804.0], [92.05753, 333877.0], [98.03618, 128731.0], [98.99955, 5853586.0], [99.11677, 275919.0], [100.00285, 437425.0], [100.99663, 1904012.0], [105.06986, 525917.0], [106.04129, 307629.0], [110.99953, 579574.0], [112.99657, 293482.0], [117.06979, 236643.0], [118.07758, 192884.0], [119.08548, 622656.0], [120.05692, 214442.0], [121.0647, 522914.0], [123.9948, 113051.0], [125.00259, 2180260.0], [126.01041, 9824004.0], [127.01817, 2145518.0], [128.00742, 3227433.0], [128.06189, 130867.0], [129.01514, 530830.0], [131.04906, 328051.0], [139.0056, 513746.0], [141.01454, 149823.0], [146.07253, 306212.0], [148.08371, 477787.0], [152.99745, 2812478.0], [154.00523, 986662.0], [154.99452, 877413.0], [156.00223, 293103.0], [161.09598, 216120.0], [166.02911, 175700.0], [166.08978, 210617.0], [175.07523, 149037.0], [191.10644, 357922.0], [214.05022, 6243574.0], [215.05338, 622235.0], [216.04733, 1995569.0], [217.05081, 186795.0], [219.13779, 556278.0], [232.21826, 191915.0], [234.16132, 103293.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H18N4O2", "inchikey": "YFGYUFNIOHWBOB-UHFFFAOYSA-N", "smiles": "CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"69.05725": "Theoretical m/z 69.057303, Mass diff 0 (0.77 ppm), SMILES NC(=CC)C, Annotation [C4H9N-2H]+, Rule of HR False", "69.06982": "Theoretical m/z 69.069873, Mass diff 0 (0.77 ppm), SMILES C(=C(C)C)C, Annotation [C5H10-H]+, Rule of HR True", "72.04431": "Theoretical m/z 72.044388, Mass diff 0 (-1.08 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True", "83.02392": "Theoretical m/z 83.024538, Mass diff 0 (0 ppm), Formula C3H3N2O", "96.04431": "Theoretical m/z 96.044389, Mass diff 0 (0.82 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-3H]+, Rule of HR True", "109.07597": "Theoretical m/z 109.076025, Mass diff 0 (0.5 ppm), SMILES N=1C=NC(=C(C=1)C)C, Annotation [C6H8N2+H]+, Rule of HR True", "110.05997": "Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO", "123.05514": "Theoretical m/z 123.055286, Mass diff 0 (1.19 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O-H]+, Rule of HR True", "124.0756": "Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO", "125.07084": "Theoretical m/z 125.070936, Mass diff 0 (0.77 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O+H]+, Rule of HR True", "137.07085": "Theoretical m/z 137.071488, Mass diff 0 (0 ppm), Formula C7H9N2O", "150.10249": "Theoretical m/z 150.102573, Mass diff 0 (0.55 ppm), SMILES N1=CC(=C(N=C1N(C)C)C)C, Annotation [C8H13N3-H]+, Rule of HR True", "152.08171": "Theoretical m/z 152.081836, Mass diff 0 (0.83 ppm), SMILES OC1=NC(=NC(=C1C)C)NC, Annotation [C7H11N3O-H]+, Rule of HR True", "165.08975": "Theoretical m/z 165.089667, Mass diff 0 (0.5 ppm), SMILES OC1=NC(=NC(=C1C)C)N(C)C, Annotation [C8H13N3O-2H]+, Rule of HR False", "166.09738": "Theoretical m/z 166.097492, Mass diff 0 (0.67 ppm), SMILES OC1=NC(=NC(=C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True", "238.1422": "Theoretical m/z 238.142426, Mass diff 0 (0.95 ppm), SMILES O=C(OC1=NC(=NC(=C1C)C)N(C)C)N(C)C, Annotation [C11H18N4O2]+, Rule of HR False"}, "num_peaks": "20", "compound_name": "Pirimicarb", "retention_time": null, "retention_index": 1829.6, "precursor_mz": 238.1422, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[69.05725, 3213044.0], [69.06982, 3115614.0], [72.04431, 21660028.0], [83.02392, 2352151.0], [96.04431, 6457074.0], [109.07597, 6503936.0], [110.05997, 8320439.0], [123.05514, 7939756.0], [124.0756, 2217595.0], [125.07084, 2386296.0], [137.07085, 11306251.0], [138.07864, 9143825.0], [150.10249, 2854735.0], [152.08171, 4916438.0], [165.08975, 2687388.0], [166.09738, 194250800.0], [167.10057, 19252846.0], [193.0845, 5387972.0], [238.1422, 29782884.0], [239.14543, 3816677.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H23NO3", "inchikey": "CJPQIRJHIZUAQP-UHFFFAOYSA-N", "smiles": "CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "79.05426": "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True", "91.05426": "Theoretical m/z 91.054226, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "103.05426": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06994": "Theoretical m/z 105.069873, Mass diff 0 (0.63 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True", "117.05731": "Theoretical m/z 117.057301, Mass diff 0 (0.08 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-4H]+, Rule of HR False", "118.0651": "Theoretical m/z 118.065126, Mass diff 0 (0.22 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True", "120.08077": "Theoretical m/z 120.080776, Mass diff 0 (0.05 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-H]+, Rule of HR True", "121.10119": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "132.08078": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "133.08859": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "146.09651": "Theoretical m/z 146.096429, Mass diff 0 (0.55 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True", "147.10436": "Theoretical m/z 147.104254, Mass diff 0 (0.72 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-2H]+, Rule of HR False", "148.11203": "Theoretical m/z 148.112079, Mass diff 0 (0.33 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-H]+, Rule of HR True", "162.12775": "Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N", "174.09148": "Theoretical m/z 174.091333, Mass diff 0 (0.85 ppm), SMILES O=CC(NC1=C(C=CC=C1C)C)C, Annotation [C11H15NO-3H]+, Rule of HR True", "176.10707": "Theoretical m/z 176.106983, Mass diff 0 (0.5 ppm), SMILES O=CC(NC1=C(C=CC=C1C)C)C, Annotation [C11H15NO-H]+, Rule of HR True", "202.08633": "Theoretical m/z 202.086252, Mass diff 0 (0.39 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C=O)C, Annotation [C12H15NO2-3H]+, Rule of HR True", "204.10211": "Theoretical m/z 204.101902, Mass diff 0 (1.02 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C=O)C, Annotation [C12H15NO2-H]+, Rule of HR True", "206.11768": "Theoretical m/z 206.117557, Mass diff 0 (0.6 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2-H]+, Rule of HR True", "207.12549": "Theoretical m/z 207.125382, Mass diff 0 (0.52 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2]+, Rule of HR False", "234.11256": "Theoretical m/z 234.112476, Mass diff 0 (0.36 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C(=O)OC)C, Annotation [C13H17NO3-H]+, Rule of HR True", "266.15402": "Theoretical m/z 266.153949, Mass diff 0 (0.27 ppm), SMILES O=C(N(C1=C(C=CC=C1C)C)CC)CC2=CC=CC=C2, Annotation [C18H21NO-H]+, Rule of HR True", "325.16748": "Theoretical m/z 325.167237, Mass diff 0 (0.75 ppm), SMILES O=C(OC)C(N(C(=O)CC1=CC=CC=C1)C=2C(=CC=CC=2C)C)C, Annotation [C20H23NO3]+, Rule of HR False"}, "num_peaks": "33", "compound_name": "Benalaxyl", "retention_time": null, "retention_index": 2388.6, "precursor_mz": 325.16748, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.0386, 4873046.0], [79.05426, 6871117.0], [91.05426, 53594916.0], [92.05759, 4553482.0], [103.05426, 2745110.0], [105.06994, 7109329.0], [117.05731, 13558197.0], [118.0651, 8048281.0], [120.08077, 2906964.0], [121.10119, 7816492.0], [132.08078, 14732305.0], [133.08859, 6282428.0], [146.09651, 11727684.0], [147.10436, 8219070.0], [148.11203, 242091696.0], [149.11537, 26461248.0], [162.12775, 5650417.0], [174.09148, 12331762.0], [176.10707, 61905332.0], [177.11034, 7250766.0], [202.08633, 12635361.0], [204.10211, 29720764.0], [205.10539, 3782631.0], [206.11768, 51674160.0], [207.12549, 27718816.0], [208.12889, 3976375.0], [234.11256, 24516968.0], [235.11583, 3156373.0], [239.13057, 2606493.0], [266.15402, 25079834.0], [267.15729, 5023788.0], [293.14099, 8124682.0], [325.16748, 2926786.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H18ClNO5", "inchikey": "BZMIHNKNQJJVRO-UHFFFAOYSA-N", "smiles": "CCON=C(C1=C(C=CC(=C1OC)Cl)OC)OC(=O)C2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"75.0229": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03854": "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "112.97878": "Theoretical m/z 112.979417, Mass diff 0 (0 ppm), Formula C5H2ClO", "115.03894": "Theoretical m/z 115.039519, Mass diff 0 (0 ppm), Formula C5H7O3", "126.06742": "Theoretical m/z 126.06808, Mass diff 0 (0 ppm), Formula C7H10O2", "126.98189": "Theoretical m/z 126.979811, Mass diff -0.003 (0 ppm), Formula C2H4ClO4", "140.97365": "Theoretical m/z 140.974332, Mass diff 0 (0 ppm), Formula C6H2ClO2", "142.00543": "Theoretical m/z 142.005966, Mass diff 0 (0 ppm), Formula C6H5ClNO", "142.97075": "Theoretical m/z 142.968853, Mass diff -0.002 (0 ppm), Formula C9Cl", "143.08543": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "149.02327": "Theoretical m/z 149.023869, Mass diff 0 (0 ppm), Formula C8H5O3", "154.00532": "Theoretical m/z 154.005966, Mass diff 0 (0 ppm), Formula C7H5ClNO", "154.98924": "Theoretical m/z 154.989435, Mass diff 0 (1.26 ppm), SMILES OC=1C=C(OC)C=CC=1Cl, Annotation [C7H7ClO2-3H]+, Rule of HR True", "155.06024": "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl", "155.99707": "Theoretical m/z 155.99726, Mass diff 0 (1.22 ppm), SMILES OC=1C=C(OC)C=CC=1Cl, Annotation [C7H7ClO2-2H]+, Rule of HR False", "156.98637": "Theoretical m/z 156.984503, Mass diff -0.002 (0 ppm), Formula C10H2Cl", "169.00502": "Theoretical m/z 169.005632, Mass diff 0 (0 ppm), Formula C8H6ClO2", "170.00023": "Theoretical m/z 170.000881, Mass diff 0 (0 ppm), Formula C7H5ClNO2", "179.00096": "Theoretical m/z 178.998048, Mass diff -0.003 (0 ppm), Formula C8H3O5", "183.99214": "Theoretical m/z 183.994915, Mass diff 0.002 (0 ppm), Formula C14O", "196.98486": "Theoretical m/z 196.987484, Mass diff 0.002 (0 ppm), Formula C11HO4", "197.02367": "Theoretical m/z 197.02381, Mass diff 0 (0.71 ppm), SMILES N=CC1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H10ClNO2-2H]+, Rule of HR False", "197.99528": "Theoretical m/z 197.995796, Mass diff 0 (0 ppm), Formula C8H5ClNO3", "199.01553": "Theoretical m/z 199.015649, Mass diff 0 (0.6 ppm), SMILES OCC1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H11ClO3-3H]+, Rule of HR True", "201.01256": "Theoretical m/z 201.010717, Mass diff -0.002 (0 ppm), Formula C12H6ClO", "213.01862": "Theoretical m/z 213.018729, Mass diff 0 (0.51 ppm), SMILES N=C(O)C1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H10ClNO3-2H]+, Rule of HR False", "291.12601": "Theoretical m/z 291.123249, Mass diff -0.003 (0 ppm), Formula C16H19O5"}, "num_peaks": "35", "compound_name": "Benzoximate", "retention_time": null, "retention_index": 1925.6, "precursor_mz": 344.98682, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.0229, 105276.0], [77.03854, 115672.0], [112.97878, 243911.0], [115.03894, 86385.0], [125.98657, 190933.0], [126.06742, 185089.0], [126.98189, 107607.0], [127.98357, 108224.0], [140.97365, 843914.0], [142.00543, 145901.0], [142.97075, 359197.0], [143.00711, 114246.0], [143.08543, 133841.0], [149.02327, 106995.0], [154.00532, 92075.0], [154.98924, 199219.0], [155.06024, 224072.0], [155.99707, 227109.0], [156.98637, 84265.0], [169.00502, 198272.0], [170.00023, 296423.0], [179.00096, 473982.0], [183.99214, 2800772.0], [184.99551, 323424.0], [185.98914, 841734.0], [194.99594, 192031.0], [196.98486, 184802.0], [197.02367, 117201.0], [197.99528, 174846.0], [199.01553, 8251376.0], [200.01884, 840337.0], [201.01256, 2591049.0], [202.01592, 292766.0], [213.01862, 160831.0], [291.12601, 97188.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H12Cl2N2O", "inchikey": "WYEMLYFITZORAB-UHFFFAOYSA-N", "smiles": "C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"76.01814": "Theoretical m/z 76.018174, Mass diff 0 (0.45 ppm), SMILES N=1C=CC=CC=1, Annotation [C5H5N-3H]+, Rule of HR True", "84.98389": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "87.02291": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "94.02873": "Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO", "95.08548": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "111.99476": "Theoretical m/z 111.994854, Mass diff 0 (0.84 ppm), SMILES N1=CC=CC=C1Cl, Annotation [C5H4ClN-H]+, Rule of HR True", "115.05416": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "130.00532": "Theoretical m/z 130.005966, Mass diff 0 (0 ppm), Formula C5H5ClNO", "139.05418": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "139.98964": "Theoretical m/z 139.989765, Mass diff 0 (0.89 ppm), SMILES O=CC=1C=CC=NC=1Cl, Annotation [C6H4ClNO-H]+, Rule of HR True", "140.04935": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "164.04933": "Theoretical m/z 164.050024, Mass diff 0 (0 ppm), Formula C12H6N", "166.06508": "Theoretical m/z 166.065118, Mass diff 0 (0.23 ppm), SMILES NC1=CC=CC=C1C2=CC=CC=C2, Annotation [C12H11N-3H]+, Rule of HR True", "201.03388": "Theoretical m/z 201.033972, Mass diff 0 (0.46 ppm), SMILES NC1=CC=CC=C1C2=CC=C(C=C2)Cl, Annotation [C12H10ClN-2H]+, Rule of HR False", "202.0417": "Theoretical m/z 202.041797, Mass diff 0 (0.48 ppm), SMILES NC1=CC=CC=C1C2=CC=C(C=C2)Cl, Annotation [C12H10ClN-H]+, Rule of HR True", "204.03365": "Theoretical m/z 204.03468, Mass diff 0 (0 ppm), Formula C9H12Cl2N", "230.03665": "Theoretical m/z 230.036716, Mass diff 0 (0.29 ppm), SMILES O=CNC2=CC=CC=C2(C1=CC=C(C=C1)Cl), Annotation [C13H10ClNO-H]+, Rule of HR True", "271.08636": "Theoretical m/z 271.086603, Mass diff 0 (0.89 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=CC=C1))C3=CN=CC=C3, Annotation [C18H14N2O-3H]+, Rule of HR True", "305.04742": "Theoretical m/z 305.048166, Mass diff 0 (0 ppm), Formula C18H10ClN2O", "307.06305": "Theoretical m/z 307.063282, Mass diff 0 (0.75 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=C(C=C1)Cl))C3=CN=CC=C3, Annotation [C18H13ClN2O-H]+, Rule of HR True", "325.02911": "Theoretical m/z 325.029929, Mass diff 0 (0 ppm), Formula C18H11Cl2N2", "342.03207": "Theoretical m/z 342.032105, Mass diff 0 (0.1 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=C(C=C1)Cl))C=3C=CC=NC=3Cl, Annotation [C18H12Cl2N2O]+, Rule of HR False"}, "num_peaks": "46", "compound_name": "Boscalid", "retention_time": null, "retention_index": 2830.2, "precursor_mz": 342.03207, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[76.01814, 10582415.0], [84.98389, 1935522.0], [87.02291, 1737018.0], [94.02873, 7383369.0], [95.08548, 1824911.0], [111.11678, 1579215.0], [111.99476, 41749140.0], [112.99812, 5925957.0], [113.99184, 16379348.0], [114.04636, 1426646.0], [115.05416, 1645781.0], [130.00532, 1967671.0], [138.04636, 2105353.0], [139.05418, 12504047.0], [139.98964, 132083136.0], [140.04935, 7393068.0], [140.99293, 8896231.0], [141.98671, 40299688.0], [142.99008, 1800805.0], [150.04628, 1338520.0], [152.06192, 1795807.0], [164.04933, 1773901.0], [166.06508, 15334133.0], [167.07283, 19326010.0], [168.07613, 2184450.0], [201.03388, 4933660.0], [202.0417, 3153368.0], [203.03085, 2278382.0], [204.03365, 14039655.0], [205.0369, 1603450.0], [206.03064, 4100392.0], [230.03665, 10106663.0], [231.03989, 1716098.0], [232.03372, 2693833.0], [271.08636, 2378171.0], [305.04742, 1524045.0], [307.06305, 18464352.0], [308.06641, 3455549.0], [309.06009, 5247268.0], [325.02911, 5033886.0], [327.02606, 2646276.0], [342.03207, 60513996.0], [343.03546, 12110831.0], [344.02899, 39416760.0], [345.03244, 6461329.0], [346.02585, 4806558.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H18ClF3N2O6", "inchikey": "JEDYYFXHPAIBGR-UHFFFAOYSA-N", "smiles": "CC(C)(C(=O)OCC=C)OC(=O)C1=C(C=CC(=C1)N2C(=O)C=C(N(C2=O)C)C(F)(F)F)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"82.02869": "Theoretical m/z 82.028741, Mass diff 0 (0.62 ppm), SMILES O=CC=CNC, Annotation [C4H7NO-3H]+, Rule of HR True", "123.99475": "Theoretical m/z 123.994851, Mass diff 0 (0.82 ppm), SMILES NC=1C=CC(=CC=1)Cl, Annotation [C6H6ClN-3H]+, Rule of HR True", "125.99178": "Theoretical m/z 125.992208, Mass diff 0 (0 ppm), Formula C3H3ClF2N", "179.98451": "Theoretical m/z 179.984689, Mass diff 0 (1 ppm), SMILES O=CNC=1C=CC(=C(C=O)C=1)Cl, Annotation [C8H6ClNO2-3H]+, Rule of HR True", "181.98148": "Theoretical m/z 181.982037, Mass diff 0 (0 ppm), Formula C5H3ClF2NO2", "196.98735": "Theoretical m/z 196.987418, Mass diff 0 (0.34 ppm), SMILES O=CNC=1C=CC(=C(C=1)C(=O)O)Cl, Annotation [C8H6ClNO3-2H]+, Rule of HR False", "331.00891": "Theoretical m/z 331.009174, Mass diff 0 (0.8 ppm), SMILES O=CC=1C=C(C=CC=1Cl)N2C(=O)C=C(N(C2(=O))C)C(F)(F)F, Annotation [C13H8ClF3N2O3-H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Butafenacil", "retention_time": null, "retention_index": 2741.7, "precursor_mz": 474.08041, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[82.02869, 5575546.0], [123.99475, 22355568.0], [125.99178, 7112878.0], [179.98451, 107604368.0], [180.98781, 9480369.0], [181.98148, 34751428.0], [182.98496, 3204502.0], [196.98735, 4067410.0], [331.00891, 290431168.0], [332.0123, 40438952.0], [333.00571, 93260048.0], [334.00922, 12213344.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H17ClN4", "inchikey": "HZJKXKUJVSEEFU-UHFFFAOYSA-N", "smiles": "CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"67.05419": "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7", "75.02291": "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "77.03853": "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "82.03995": "Theoretical m/z 82.039974, Mass diff 0 (0.29 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True", "89.03854": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "99.02285": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03854": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "102.04636": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05416": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "113.03848": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "114.03379": "Theoretical m/z 114.034374, Mass diff 0 (0 ppm), Formula C8H4N", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06197": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06979": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "122.99952": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "125.0152": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "128.04938": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", "129.06972": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "137.0152": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "140.04936": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.05716": "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N", "141.06975": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "143.08548": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "144.09331": "Theoretical m/z 144.0939, Mass diff 0 (0 ppm), Formula C11H12", "149.01529": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "150.01045": "Theoretical m/z 150.010502, Mass diff 0 (0.34 ppm), SMILES N#CCC1=CC=C(C=C1)Cl, Annotation [C8H6ClN-H]+, Rule of HR True", "151.03084": "Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl", "155.06024": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "164.026": "Theoretical m/z 164.026157, Mass diff 0 (0.96 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)C, Annotation [C9H8ClN-H]+, Rule of HR True", "170.09631": "Theoretical m/z 170.096429, Mass diff 0 (0.7 ppm), SMILES N#CC(C1=CC=CC=C1)CCCC, Annotation [C12H15N-3H]+, Rule of HR True", "178.04178": "Theoretical m/z 178.041797, Mass diff 0 (0.1 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(C)C, Annotation [C10H10ClN-H]+, Rule of HR True", "179.06207": "Theoretical m/z 179.062204, Mass diff 0 (0.75 ppm), SMILES C=1C=C(C=CC=1CCCCC)Cl, Annotation [C11H15Cl-3H]+, Rule of HR True", "184.11198": "Theoretical m/z 184.112069, Mass diff 0 (0.49 ppm), SMILES N#CC(C1=CC=CC=C1)(C)CCCC, Annotation [C13H17N-3H]+, Rule of HR True", "192.03215": "Theoretical m/z 192.032297, Mass diff 0 (0.76 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)CNN, Annotation [C9H10ClN3-3H]+, Rule of HR True", "206.07307": "Theoretical m/z 206.073108, Mass diff 0 (0.19 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)CCCC, Annotation [C12H14ClN-H]+, Rule of HR True", "218.04797": "Theoretical m/z 218.047952, Mass diff 0 (0.08 ppm), SMILES N=1C=NN(C=1)CC(C2=CC=C(C=C2)Cl)C, Annotation [C11H12ClN3-3H]+, Rule of HR True", "245.05876": "Theoretical m/z 245.058857, Mass diff 0 (0.39 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(C)CN2N=CN=C2, Annotation [C12H11ClN4-H]+, Rule of HR True", "288.11359": "Theoretical m/z 288.113618, Mass diff 0 (0.1 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(CN2N=CN=C2)CCCC, Annotation [C15H17ClN4]+, Rule of HR False"}, "num_peaks": "70", "compound_name": "Myclobutanil", "retention_time": null, "retention_index": 2197.7, "precursor_mz": 288.11359, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[67.05419, 896719.0], [75.02291, 1496786.0], [77.03853, 1199480.0], [82.03995, 7425222.0], [83.04775, 2551516.0], [89.03854, 1458188.0], [99.02285, 666513.0], [101.03854, 1466477.0], [102.04636, 3579008.0], [103.05416, 706009.0], [113.03848, 679938.0], [114.03379, 2628585.0], [115.05418, 4653828.0], [116.06197, 1639095.0], [117.06979, 896293.0], [122.99952, 2473776.0], [125.0152, 17011812.0], [126.01853, 1658755.0], [127.01221, 6991392.0], [128.04938, 10842621.0], [129.06972, 4488846.0], [130.07759, 670450.0], [136.00742, 1260442.0], [137.0152, 10490652.0], [138.01851, 1556720.0], [139.01221, 3999783.0], [140.04936, 2353825.0], [141.05716, 1052932.0], [141.06975, 1604814.0], [142.07767, 1093221.0], [143.08548, 4351266.0], [144.09331, 3838116.0], [149.01529, 1210166.0], [150.01045, 32701960.0], [151.03084, 5259864.0], [152.03859, 30460868.0], [153.04193, 3772260.0], [154.03566, 6962086.0], [155.06024, 1359284.0], [163.01825, 8436625.0], [164.026, 9636127.0], [165.01537, 3981659.0], [165.02953, 1337405.0], [166.02313, 3174668.0], [167.07288, 728301.0], [170.09631, 1366988.0], [171.10411, 3145556.0], [176.03871, 3654913.0], [177.03401, 1250622.0], [178.04178, 3141150.0], [179.02441, 64768152.0], [179.06207, 19659202.0], [180.0277, 7309216.0], [181.02135, 21176028.0], [181.05907, 6404916.0], [182.02467, 2366087.0], [182.06247, 814643.0], [184.11198, 2804486.0], [191.04959, 689840.0], [192.03215, 852731.0], [206.07307, 7049906.0], [207.07628, 809241.0], [208.06995, 2040189.0], [218.04797, 708456.0], [219.08092, 2120840.0], [220.08389, 665818.0], [245.05876, 13485711.0], [246.06206, 1734494.0], [247.05577, 4295750.0], [288.11359, 1245660.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H18N2O4", "inchikey": "UWVQIROCRJWDKL-UHFFFAOYSA-N", "smiles": "CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"69.06982": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "77.03852": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04638": "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6", "79.05419": "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7", "89.03854": "Theoretical m/z 89.038575, Mass diff 0 (0.4 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True", "90.04642": "Theoretical m/z 90.046401, Mass diff 0 (0.22 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False", "91.05418": "Theoretical m/z 91.054226, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True", "93.06982": "Theoretical m/z 93.069876, Mass diff 0 (0.6 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8+H]+, Rule of HR True", "102.04633": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05415": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.062": "Theoretical m/z 104.062048, Mass diff 0 (0.47 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-2H]+, Rule of HR False", "105.06986": "Theoretical m/z 105.069873, Mass diff 0 (0.13 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True", "111.04408": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "115.05416": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06985": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.0651": "Theoretical m/z 118.065126, Mass diff 0 (0.22 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True", "128.06192": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.0697": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "130.06508": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "131.07288": "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N", "132.08066": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "134.09628": "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N", "135.08022": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "145.07588": "Theoretical m/z 145.076018, Mass diff 0 (0.95 ppm), SMILES C1=CC(=C(NNC)C(=C1)C)C, Annotation [C9H14N2-5H]+, Rule of HR True", "146.05986": "Theoretical m/z 146.060037, Mass diff 0 (1.21 ppm), SMILES O=CNC1=C(C=CC=C1C)C, Annotation [C9H11NO-3H]+, Rule of HR True", "147.06786": "Theoretical m/z 147.067862, Mass diff 0 (0.01 ppm), SMILES O=CNC1=C(C=CC=C1C)C, Annotation [C9H11NO-2H]+, Rule of HR False", "148.07556": "Theoretical m/z 148.075687, Mass diff 0 (0.86 ppm), SMILES O=CNC1=C(C=CC=C1C)C, Annotation [C9H11NO-H]+, Rule of HR True", "159.09158": "Theoretical m/z 159.091674, Mass diff 0 (0.59 ppm), SMILES C1=CC(=C(NNCC)C(=C1)C)C, Annotation [C10H16N2-5H]+, Rule of HR True", "160.07562": "Theoretical m/z 160.075693, Mass diff 0 (0.45 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)C, Annotation [C10H13NO-3H]+, Rule of HR True", "161.10715": "Theoretical m/z 161.107324, Mass diff 0 (1.08 ppm), SMILES C1=CC(=C(NNCC)C(=C1)C)C, Annotation [C10H16N2-3H]+, Rule of HR True", "162.05467": "Theoretical m/z 162.055503, Mass diff 0 (0 ppm), Formula C9H8NO2", "163.09906": "Theoretical m/z 163.099168, Mass diff 0 (0.66 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)C, Annotation [C10H13NO]+, Rule of HR False", "165.06981": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "166.06506": "Theoretical m/z 166.062994, Mass diff -0.003 (0 ppm), Formula C9H10O3", "167.07286": "Theoretical m/z 167.070819, Mass diff -0.003 (0 ppm), Formula C9H11O3", "168.08078": "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N", "180.08075": "Theoretical m/z 180.08078, Mass diff 0 (-0.17 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.08859": "Theoretical m/z 181.086469, Mass diff -0.003 (0 ppm), Formula C10H13O3", "182.07265": "Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O", "184.07555": "Theoretical m/z 184.076239, Mass diff 0 (0 ppm), Formula C12H10NO", "192.10182": "Theoretical m/z 192.101902, Mass diff 0 (0.43 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)COC, Annotation [C11H15NO2-H]+, Rule of HR True", "210.06743": "Theoretical m/z 210.06808, Mass diff 0 (0 ppm), Formula C14H10O2", "211.07071": "Theoretical m/z 211.071882, Mass diff 0.001 (0 ppm), Formula C9H11N2O4", "233.09195": "Theoretical m/z 233.092075, Mass diff 0 (0.54 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)N2C(=O)OCC2, Annotation [C12H14N2O3-H]+, Rule of HR True", "278.12595": "Theoretical m/z 278.126099, Mass diff 0 (0.54 ppm), SMILES O=C1OCCN1N(C(=O)COC)C=2C(=CC=CC=2C)C, Annotation [C14H18N2O4]+, Rule of HR False"}, "num_peaks": "53", "compound_name": "Oxadixyl", "retention_time": null, "retention_index": 2295.7, "precursor_mz": 278.12595, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[69.06982, 351653.0], [77.03852, 4395674.0], [78.04638, 1645440.0], [79.05419, 2422068.0], [89.03854, 1823832.0], [90.04642, 1289737.0], [91.05418, 14251144.0], [92.0575, 2244859.0], [93.06982, 1761888.0], [102.04633, 1016028.0], [103.05415, 4273132.0], [104.062, 1304268.0], [105.06986, 10250152.0], [106.07317, 2086755.0], [111.04408, 445252.0], [115.05416, 1310980.0], [117.06985, 3663466.0], [118.0651, 7673890.0], [120.05232, 11488664.0], [128.06192, 483083.0], [129.0697, 681267.0], [130.06508, 2327286.0], [131.07288, 4059158.0], [132.08066, 32581854.0], [133.08403, 5657732.0], [134.09628, 2352150.0], [135.08022, 392767.0], [145.07588, 2189940.0], [146.05986, 1978777.0], [147.06786, 936646.0], [148.07556, 600683.0], [159.09158, 750467.0], [160.07562, 474930.0], [161.10715, 505403.0], [162.05467, 443254.0], [163.09906, 9484442.0], [164.10254, 2538291.0], [165.06981, 371812.0], [166.06506, 332760.0], [167.07286, 821481.0], [168.08078, 660283.0], [180.08075, 414341.0], [181.08859, 1479163.0], [182.07265, 1471012.0], [184.07555, 357407.0], [192.10182, 375980.0], [206.10471, 492709.0], [209.01163, 349743.0], [210.06743, 354992.0], [211.07071, 2587974.0], [228.09721, 797010.0], [233.09195, 6278266.0], [278.12595, 393616.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H16F3NO4", "inchikey": "IBSNKSODLGJUMQ-SDNWHVSQSA-N", "smiles": "COC=C(C1=CC=CC=C1COC2=CC=CC(=N2)C(F)(F)F)C(=O)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"75.02293": "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "76.03074": "Theoretical m/z 76.030753, Mass diff 0 (0.17 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False", "77.03854": "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04638": "Theoretical m/z 78.046403, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "89.03854": "Theoretical m/z 89.038575, Mass diff 0 (0.4 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True", "90.04641": "Theoretical m/z 90.046401, Mass diff 0 (0.11 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False", "91.05421": "Theoretical m/z 91.054226, Mass diff 0 (0.17 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True", "102.04636": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05417": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06986": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06979": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.0412": "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O", "119.0491": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "126.0149": "Theoretical m/z 126.014978, Mass diff 0 (0.62 ppm), SMILES FC(F)C1=NC=CC=C1, Annotation [C6H5F2N-3H]+, Rule of HR True", "127.02271": "Theoretical m/z 127.022803, Mass diff 0 (0.73 ppm), SMILES FC(F)C1=NC=CC=C1, Annotation [C6H5F2N-2H]+, Rule of HR False", "128.06195": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.03339": "Theoretical m/z 129.03404, Mass diff 0 (0 ppm), Formula C9H5O", "130.04129": "Theoretical m/z 130.041317, Mass diff 0 (0.21 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-4H]+, Rule of HR False", "131.04907": "Theoretical m/z 131.049142, Mass diff 0 (0.55 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-3H]+, Rule of HR True", "133.06468": "Theoretical m/z 133.064792, Mass diff 0 (0.84 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-H]+, Rule of HR True", "143.04915": "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O", "144.02556": "Theoretical m/z 144.025547, Mass diff 0 (0.09 ppm), SMILES FC(F)C1=NC(O)=CC=C1, Annotation [C6H5F2NO-H]+, Rule of HR True", "145.06473": "Theoretical m/z 145.064798, Mass diff 0 (0.47 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True", "146.07242": "Theoretical m/z 146.072623, Mass diff 0 (1.39 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-2H]+, Rule of HR False", "147.02885": "Theoretical m/z 147.029038, Mass diff 0 (1.28 ppm), SMILES FC(F)(F)C1=NC=CC=C1, Annotation [C6H4F3N]+, Rule of HR False", "147.08023": "Theoretical m/z 147.080448, Mass diff 0 (1.48 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-H]+, Rule of HR True", "157.02832": "Theoretical m/z 157.028954, Mass diff 0 (0 ppm), Formula C10H5O2", "158.03619": "Theoretical m/z 158.036236, Mass diff 0 (0.29 ppm), SMILES O=CC(=COC)C=1C=CC=CC=1, Annotation [C10H10O2-4H]+, Rule of HR False", "161.05965": "Theoretical m/z 161.059711, Mass diff 0 (0.38 ppm), SMILES O=CC(=COC)C=1C=CC=CC=1, Annotation [C10H10O2-H]+, Rule of HR True", "173.05965": "Theoretical m/z 173.059701, Mass diff 0 (0.3 ppm), SMILES O=CC(=COC)C1=CC=CC=C1C, Annotation [C11H12O2-3H]+, Rule of HR True", "177.09091": "Theoretical m/z 177.091001, Mass diff 0 (0.52 ppm), SMILES O=CC(=COC)C1=CC=CC=C1C, Annotation [C11H12O2+H]+, Rule of HR True", "189.05454": "Theoretical m/z 189.05462, Mass diff 0 (0.42 ppm), SMILES O=C(O)C(=COC)C1=CC=CC=C1C, Annotation [C11H12O3-3H]+, Rule of HR True", "204.07812": "Theoretical m/z 204.078101, Mass diff 0 (0.09 ppm), SMILES O=C(OC)C(=COC)C1=CC=CC=C1C, Annotation [C12H14O3-2H]+, Rule of HR False", "205.08597": "Theoretical m/z 205.085926, Mass diff 0 (0.22 ppm), SMILES O=C(OC)C(=COC)C1=CC=CC=C1C, Annotation [C12H14O3-H]+, Rule of HR True", "234.05487": "Theoretical m/z 234.055503, Mass diff 0 (0 ppm), Formula C15H8NO2", "247.06032": "Theoretical m/z 247.058204, Mass diff -0.003 (0 ppm), Formula C11H10F3O3", "256.05676": "Theoretical m/z 256.057395, Mass diff 0 (0 ppm), Formula C15H8F2NO", "266.08096": "Theoretical m/z 266.08117, Mass diff 0 (0.79 ppm), SMILES O=CC(=COC)C1=CC=CC=C1COC=2N=CC=CC=2, Annotation [C16H15NO3-3H]+, Rule of HR True", "275.05502": "Theoretical m/z 275.055248, Mass diff 0 (0.83 ppm), SMILES FC(F)(F)C2=NC(OCC1=CC=CC=C1(C=C))=CC=C2, Annotation [C15H12F3NO-4H]+, Rule of HR False", "292.05771": "Theoretical m/z 292.057977, Mass diff 0 (0.91 ppm), SMILES FC(F)(F)C2=NC(OCC1=CC=CC=C1(C=CO))=CC=C2, Annotation [C15H12F3NO2-3H]+, Rule of HR True", "303.05005": "Theoretical m/z 303.050152, Mass diff 0 (0.34 ppm), SMILES O=CC(=C)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO2-4H]+, Rule of HR False", "306.07373": "Theoretical m/z 306.073627, Mass diff 0 (0.34 ppm), SMILES O=CC(=C)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO2-H]+, Rule of HR True", "316.07794": "Theoretical m/z 316.077966, Mass diff 0 (0.08 ppm), SMILES O=CC(=COC)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)F, Annotation [C17H15F2NO3-3H]+, Rule of HR True", "320.0527": "Theoretical m/z 320.052911, Mass diff 0 (0.66 ppm), SMILES O=CC(=CO)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO3-3H]+, Rule of HR True"}, "num_peaks": "61", "compound_name": "Picoxystrobin", "retention_time": null, "retention_index": 2105.4, "precursor_mz": 367.1023, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02293, 2328129.0], [76.03074, 1954791.0], [77.03854, 8824547.0], [78.04638, 1738751.0], [89.03854, 6480594.0], [90.04641, 3818367.0], [91.05421, 10647436.0], [93.02094, 1731268.0], [102.04636, 15287196.0], [103.05417, 35887928.0], [104.05753, 4204220.0], [105.06986, 1991948.0], [114.04632, 2434117.0], [115.05418, 42630112.0], [116.05752, 7919551.0], [117.06979, 30539000.0], [118.0412, 9786528.0], [119.0491, 3110811.0], [126.0149, 2903567.0], [127.02271, 3746808.0], [128.06195, 5983250.0], [129.03339, 18719600.0], [130.04129, 8340270.0], [131.04907, 26983126.0], [132.05238, 3784774.0], [133.06468, 2632403.0], [135.02893, 2636268.0], [143.04915, 2207225.0], [144.02556, 2735227.0], [145.06473, 159753008.0], [146.06805, 21593294.0], [146.07242, 40491364.0], [147.02885, 3221252.0], [147.07585, 5120249.0], [147.08023, 8429315.0], [157.02832, 9271239.0], [158.03619, 2903189.0], [161.05965, 10743549.0], [172.0518, 20046408.0], [173.05965, 37334512.0], [174.063, 5367039.0], [177.09091, 3116538.0], [189.05454, 24535516.0], [190.05778, 3239694.0], [204.07812, 28421564.0], [205.08597, 7240550.0], [234.05487, 5081226.0], [247.06032, 2987748.0], [248.06845, 2100836.0], [256.05676, 4694080.0], [266.08096, 2706251.0], [275.05502, 8534991.0], [276.06357, 5683552.0], [292.05771, 3766784.0], [303.05005, 65795372.0], [304.05344, 10952092.0], [306.07373, 1680585.0], [316.07794, 1735931.0], [320.0527, 3215687.0], [335.07614, 78578832.0], [336.07941, 13873252.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H30O5", "inchikey": "FIPWRIJSWJWJAI-UHFFFAOYSA-N", "smiles": "CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.0385": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05417": "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7", "89.05964": "Theoretical m/z 89.059703, Mass diff 0 (0.71 ppm), SMILES O(C)CCOC, Annotation [C4H10O2-H]+, Rule of HR True", "91.05417": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06982": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "103.05413": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06981": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04906": "Theoretical m/z 107.049141, Mass diff 0 (-0.76 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "115.05411": "Theoretical m/z 115.054229, Mass diff 0 (1.03 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-5H]+, Rule of HR True", "117.06977": "Theoretical m/z 117.069879, Mass diff 0 (0.93 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-3H]+, Rule of HR True", "119.08542": "Theoretical m/z 119.085529, Mass diff 0 (0.92 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-H]+, Rule of HR True", "129.06972": "Theoretical m/z 129.069869, Mass diff 0 (1.16 ppm), SMILES C1=CC=C(C(=C1)C)CCC, Annotation [C10H14-5H]+, Rule of HR True", "131.04904": "Theoretical m/z 131.049148, Mass diff 0 (0.82 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-5H]+, Rule of HR True", "133.06465": "Theoretical m/z 133.064798, Mass diff 0 (1.11 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-3H]+, Rule of HR True", "135.04388": "Theoretical m/z 135.044056, Mass diff 0 (1.3 ppm), SMILES O1C=2C=CC(=CC=2(OC1))C, Annotation [C8H8O2-H]+, Rule of HR True", "135.08026": "Theoretical m/z 135.080448, Mass diff 0 (1.39 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-H]+, Rule of HR True", "136.05176": "Theoretical m/z 136.051881, Mass diff 0 (0.89 ppm), SMILES O1C=2C=CC(=CC=2(OC1))C, Annotation [C8H8O2]+, Rule of HR False", "145.0647": "Theoretical m/z 145.064788, Mass diff 0 (0.61 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-5H]+, Rule of HR True", "146.07248": "Theoretical m/z 146.072613, Mass diff 0 (0.91 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-4H]+, Rule of HR False", "147.08028": "Theoretical m/z 147.080438, Mass diff 0 (1.07 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-3H]+, Rule of HR True", "148.05167": "Theoretical m/z 148.051876, Mass diff 0 (1.39 ppm), SMILES OC=1C=CC(=CC=1(O))CCC, Annotation [C9H12O2-4H]+, Rule of HR False", "149.05957": "Theoretical m/z 149.059701, Mass diff 0 (0.88 ppm), SMILES OC=1C=CC(=CC=1(O))CCC, Annotation [C9H12O2-3H]+, Rule of HR True", "161.05957": "Theoretical m/z 161.059707, Mass diff 0 (0.85 ppm), SMILES OC1=CC=C(C(=C1)CO)CCC, Annotation [C10H14O2-5H]+, Rule of HR True", "162.06734": "Theoretical m/z 162.067526, Mass diff 0 (1.15 ppm), SMILES O1C=2C=CC(=CC=2(OC1))CCC, Annotation [C10H12O2-2H]+, Rule of HR False", "163.03882": "Theoretical m/z 163.038965, Mass diff 0 (0.89 ppm), SMILES OCC1=CC=2OCOC=2(C=C1C), Annotation [C9H10O3-3H]+, Rule of HR True", "164.08301": "Theoretical m/z 164.083176, Mass diff 0 (1.01 ppm), SMILES O1C=2C=CC(=CC=2(OC1))CCC, Annotation [C10H12O2]+, Rule of HR False", "165.09085": "Theoretical m/z 165.091001, Mass diff 0 (0.92 ppm), SMILES O1C=2C=CC(=CC=2(OC1))CCC, Annotation [C10H12O2+H]+, Rule of HR True", "175.07539": "Theoretical m/z 175.075362, Mass diff 0 (0.16 ppm), SMILES OCC1=CC(OC)=CC=C1CCC, Annotation [C11H16O2-5H]+, Rule of HR True", "176.08305": "Theoretical m/z 176.083182, Mass diff 0 (0.75 ppm), SMILES O1C=2C=C(C(=CC=2(OC1))CCC)C, Annotation [C11H14O2-2H]+, Rule of HR False", "177.09068": "Theoretical m/z 177.091007, Mass diff 0 (1.85 ppm), SMILES O1C=2C=C(C(=CC=2(OC1))CCC)C, Annotation [C11H14O2-H]+, Rule of HR True", "191.07005": "Theoretical m/z 191.070266, Mass diff 0 (1.13 ppm), SMILES OC=1C=C(C(=CC=1(O))CCC)COC, Annotation [C11H16O3-5H]+, Rule of HR True", "193.0858": "Theoretical m/z 193.085926, Mass diff 0 (0.65 ppm), SMILES OCC1=CC=2OCOC=2(C=C1CCC), Annotation [C11H14O3-H]+, Rule of HR True"}, "num_peaks": "37", "compound_name": "Piperonyl butoxide", "retention_time": null, "retention_index": 2431.9, "precursor_mz": 338.20828, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.0385, 8634896.0], [79.05417, 4426060.0], [89.05964, 11234726.0], [91.05417, 25703498.0], [93.06982, 3703829.0], [103.05413, 8160772.0], [105.06981, 4193728.0], [107.04906, 6274033.0], [115.05411, 6119153.0], [117.06977, 20361802.0], [118.07756, 34006672.0], [119.08542, 42684624.0], [120.08876, 4007436.0], [129.06972, 5998646.0], [131.04904, 38356528.0], [132.05238, 4272917.0], [133.06465, 4619666.0], [135.04388, 18947700.0], [135.08026, 4536418.0], [136.05176, 4704696.0], [145.0647, 29094114.0], [146.07248, 32331390.0], [147.08028, 37996860.0], [148.05167, 8523160.0], [149.05957, 69723600.0], [150.0629, 6700390.0], [161.05957, 43727944.0], [162.06734, 8726489.0], [163.03882, 10274819.0], [164.08301, 3430856.0], [165.09085, 3876032.0], [175.07539, 27978174.0], [176.08305, 328996704.0], [177.09068, 92861648.0], [178.09392, 10456736.0], [191.07005, 7864348.0], [193.0858, 17605496.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "BCQMBFHBDZVHKU-UHFFFAOYSA-N", "smiles": "CCNC1=NC(=NC(=N1)OC)NC(C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"68.02425": "Theoretical m/z 68.024322, Mass diff 0 (1.05 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True", "69.00823": "Theoretical m/z 69.008888, Mass diff 0 (0 ppm), Formula C2HN2O", "69.06978": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "70.07763": "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10", "71.06027": "Theoretical m/z 71.060375, Mass diff 0 (1.48 ppm), SMILES N=CNCC, Annotation [C3H8N2-H]+, Rule of HR True", "71.08543": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "82.03989": "Theoretical m/z 82.040522, Mass diff 0 (0 ppm), Formula C3H4N3", "83.06025": "Theoretical m/z 83.060373, Mass diff 0 (1.48 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True", "84.04431": "Theoretical m/z 84.044939, Mass diff 0 (0 ppm), Formula C4H6NO", "85.07592": "Theoretical m/z 85.076023, Mass diff 0 (1.21 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-H]+, Rule of HR True", "85.10107": "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13", "86.03476": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "94.00348": "Theoretical m/z 94.004137, Mass diff 0 (0 ppm), Formula C3N3O", "96.05549": "Theoretical m/z 96.05562, Mass diff 0 (1.35 ppm), SMILES N=CN=CNCC, Annotation [C4H9N3-3H]+, Rule of HR True", "97.07593": "Theoretical m/z 97.076021, Mass diff 0 (0.93 ppm), SMILES N=CNC(C)(C)C, Annotation [C5H12N2-3H]+, Rule of HR True", "97.1011": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "98.03468": "Theoretical m/z 98.03489, Mass diff 0 (2.15 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-3H]+, Rule of HR True", "100.05038": "Theoretical m/z 100.050541, Mass diff 0 (1.6 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True", "111.05381": "Theoretical m/z 111.055838, Mass diff 0.001 (0 ppm), Formula C5H7N2O", "112.05038": "Theoretical m/z 112.050535, Mass diff 0 (1.38 ppm), SMILES N=1C=NC(=NC=1)OC, Annotation [C4H5N3O+H]+, Rule of HR True", "115.08643": "Theoretical m/z 115.086589, Mass diff 0 (1.39 ppm), SMILES N(=COC)CNCC, Annotation [C5H12N2O-H]+, Rule of HR True", "125.04565": "Theoretical m/z 125.045787, Mass diff 0 (1.1 ppm), SMILES N1=CN=C(N=C1OC)N, Annotation [C4H6N4O-H]+, Rule of HR True", "126.06599": "Theoretical m/z 126.066186, Mass diff 0 (1.56 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-3H]+, Rule of HR True", "128.08162": "Theoretical m/z 128.081836, Mass diff 0 (1.69 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-H]+, Rule of HR True", "136.08676": "Theoretical m/z 136.088815, Mass diff 0.002 (0 ppm), Formula C9H12O", "138.07719": "Theoretical m/z 138.077427, Mass diff 0 (1.71 ppm), SMILES N=1C=NC(=NC=1N)NCC, Annotation [C5H9N5-H]+, Rule of HR True", "139.08504": "Theoretical m/z 139.085252, Mass diff 0 (1.52 ppm), SMILES N=1C=NC(=NC=1N)NCC, Annotation [C5H9N5]+, Rule of HR False", "140.05649": "Theoretical m/z 140.05669, Mass diff 0 (1.43 ppm), SMILES N=1C(=NC(=NC=1N)N)OC, Annotation [C4H7N5O-H]+, Rule of HR True", "142.07219": "Theoretical m/z 142.07234, Mass diff 0 (1.06 ppm), SMILES N=1C(=NC(=NC=1N)N)OC, Annotation [C4H7N5O+H]+, Rule of HR True", "153.07689": "Theoretical m/z 153.077091, Mass diff 0 (1.31 ppm), SMILES N1=CN=C(N=C1OC)NCC, Annotation [C6H10N4O-H]+, Rule of HR True", "154.07208": "Theoretical m/z 154.07233, Mass diff 0 (1.62 ppm), SMILES N=1C(=NC(=NC=1N)NC)OC, Annotation [C5H9N5O-H]+, Rule of HR True", "167.09265": "Theoretical m/z 167.092731, Mass diff 0 (0.49 ppm), SMILES N=1C=NC(=NC=1OC)NC(C)C, Annotation [C7H12N4O-H]+, Rule of HR True", "168.08786": "Theoretical m/z 168.087986, Mass diff 0 (0.75 ppm), SMILES N=1C(=NC(=NC=1N)NCC)OC, Annotation [C6H11N5O-H]+, Rule of HR True", "178.10844": "Theoretical m/z 178.108713, Mass diff 0 (1.53 ppm), SMILES N1=CN=C(N=C1NC)NC(C)(C)C, Annotation [C8H15N5-3H]+, Rule of HR True", "182.1035": "Theoretical m/z 182.103641, Mass diff 0 (0.78 ppm), SMILES N1=C(N=C(N=C1N)NC(C)C)OC, Annotation [C7H13N5O-H]+, Rule of HR True", "193.1082": "Theoretical m/z 193.108936, Mass diff 0 (0 ppm), Formula C9H13N4O", "194.1035": "Theoretical m/z 194.103631, Mass diff 0 (0.68 ppm), SMILES N1=C(N=C(N=C1NC)NC(C)C)OC, Annotation [C8H15N5O-3H]+, Rule of HR True", "208.1191": "Theoretical m/z 208.119835, Mass diff 0 (0 ppm), Formula C9H14N5O", "210.13466": "Theoretical m/z 210.134937, Mass diff 0 (1.32 ppm), SMILES N1=C(N=C(N=C1NC)NC(C)(C)C)OC, Annotation [C9H17N5O-H]+, Rule of HR True", "225.15813": "Theoretical m/z 225.158417, Mass diff 0 (1.28 ppm), SMILES N1=C(N=C(N=C1NCC)NC(C)(C)C)OC, Annotation [C10H19N5O]+, Rule of HR False"}, "num_peaks": "49", "compound_name": "Terbumeton", "retention_time": null, "retention_index": 1721.0, "precursor_mz": 225.15813, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[68.02425, 3241046.0], [69.00823, 3203208.0], [69.06978, 3909390.0], [70.07763, 1072539.0], [71.06027, 1689189.0], [71.08543, 2489219.0], [82.03989, 1400733.0], [83.06025, 5056684.0], [84.04431, 3992539.0], [85.07592, 3659791.0], [85.10107, 4592372.0], [86.03476, 1565340.0], [94.00348, 864633.0], [96.05549, 3999113.0], [97.07593, 2157009.0], [97.1011, 2550219.0], [97.55536, 4262068.0], [98.03468, 2477155.0], [100.05038, 5870352.0], [111.05381, 10995317.0], [112.05038, 6452725.0], [115.08643, 2005076.0], [125.04565, 1571803.0], [126.05344, 3163076.0], [126.06599, 13275853.0], [127.06927, 1662572.0], [128.08162, 3016184.0], [136.08676, 3432391.0], [138.07719, 985622.0], [139.08504, 2703774.0], [140.05649, 5166549.0], [141.06429, 13562389.0], [142.07219, 1312876.0], [153.07689, 2262792.0], [154.07208, 45041368.0], [155.07546, 3578896.0], [167.09265, 1983993.0], [168.08786, 16019429.0], [169.09558, 80798384.0], [170.09889, 9169392.0], [178.10844, 885857.0], [182.1035, 1734943.0], [183.11128, 841088.0], [193.1082, 2034351.0], [194.1035, 1309275.0], [208.1191, 2368034.0], [210.13466, 83269656.0], [211.13805, 9524882.0], [225.15813, 7356352.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H22O6", "inchikey": "JUVIOZPCNVVQFO-HBGVWJBISA-N", "smiles": "CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03855": "Theoretical m/z 77.038578, Mass diff 0 (0.36 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "80.06201": "Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8", "81.06986": "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.0542": "Theoretical m/z 91.054226, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "93.06988": "Theoretical m/z 93.069876, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True", "94.0777": "Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10", "95.08548": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "97.10114": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "102.04626": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05417": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06198": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06984": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.07767": "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10", "107.08549": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "109.10116": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "113.13238": "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17", "115.05415": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "121.1011": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11671": "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15", "129.06972": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08545": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "133.10109": "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13", "134.03607": "Theoretical m/z 134.036231, Mass diff 0 (1.2 ppm), SMILES OC1=CC=CC=2OCCC1=2, Annotation [C8H8O2-2H]+, Rule of HR False", "135.11671": "Theoretical m/z 135.116821, Mass diff 0 (-0.82 ppm), SMILES C\\C=C\\C=C1\\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True", "137.1324": "Theoretical m/z 137.133026, Mass diff 0 (0 ppm), Formula C10H17", "147.06545": "Theoretical m/z 147.065734, Mass diff 0 (0 ppm), Formula C6H11O4", "147.11674": "Theoretical m/z 147.116819, Mass diff 0 (0.54 ppm), SMILES C=C(C)CCC=1C=CC=CC=1, Annotation [C11H14+H]+, Rule of HR True", "149.05959": "Theoretical m/z 149.059706, Mass diff 0 (0.78 ppm), SMILES O=CC=1C=CC=2OCCC=2(C=1), Annotation [C9H8O2+H]+, Rule of HR True", "149.13243": "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17", "151.14806": "Theoretical m/z 151.148676, Mass diff 0 (0 ppm), Formula C11H19", "161.05957": "Theoretical m/z 161.059711, Mass diff 0 (0.88 ppm), SMILES OC1=CC=CC=2OC(C=C)CC1=2, Annotation [C10H10O2-H]+, Rule of HR True", "161.1324": "Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17", "163.14803": "Theoretical m/z 163.148676, Mass diff 0 (0 ppm), Formula C12H19", "169.10126": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", "173.13254": "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17", "175.03886": "Theoretical m/z 175.038975, Mass diff 0 (0.66 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-7H]+, Rule of HR True", "175.14809": "Theoretical m/z 175.148676, Mass diff 0 (0 ppm), Formula C13H19", "176.04684": "Theoretical m/z 176.046801, Mass diff 0 (0.22 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-6H]+, Rule of HR False", "177.05456": "Theoretical m/z 177.054626, Mass diff 0 (0.37 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-5H]+, Rule of HR True", "179.17934": "Theoretical m/z 179.179976, Mass diff 0 (0 ppm), Formula C13H23", "191.07013": "Theoretical m/z 191.070276, Mass diff 0 (0.76 ppm), SMILES O(C=1C=C2OCCCC2(=CC=1(OC)))C, Annotation [C11H14O3-3H]+, Rule of HR True", "191.17928": "Theoretical m/z 191.179976, Mass diff 0 (0 ppm), Formula C14H23", "209.01137": "Theoretical m/z 209.008613, Mass diff -0.003 (0 ppm), Formula C9H5O6", "225.04286": "Theoretical m/z 225.039913, Mass diff -0.003 (0 ppm), Formula C10H9O6", "394.1413": "Theoretical m/z 394.141084, Mass diff 0 (0.55 ppm), SMILES O=C3C=5C=CC=1OC(C(=C)C)CC=1C=5(OC4COC2=CC(OC)=C(OC)C=C2C34), Annotation [C23H22O6]+, Rule of HR False"}, "num_peaks": "75", "compound_name": "Rotenone", "retention_time": null, "retention_index": 3213.7, "precursor_mz": 394.1413, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03855, 333858.0], [80.06201, 174363.0], [81.06986, 689261.0], [91.0542, 248058.0], [93.06988, 428032.0], [94.0777, 521220.0], [95.08548, 2166568.0], [97.10114, 635685.0], [98.10448, 225622.0], [102.04626, 138233.0], [103.05417, 446411.0], [104.06198, 159439.0], [105.06984, 240809.0], [106.07767, 250151.0], [107.08549, 394453.0], [109.10116, 430757.0], [110.10895, 398608.0], [112.12008, 208757.0], [113.13238, 356689.0], [115.05415, 232492.0], [121.1011, 760739.0], [123.11671, 484163.0], [126.13575, 211181.0], [129.06972, 135363.0], [131.08545, 516042.0], [133.10109, 244375.0], [134.03607, 163965.0], [135.11671, 153371.0], [136.12456, 468881.0], [137.1324, 185111.0], [138.1402, 500997.0], [147.06545, 575314.0], [147.11674, 486678.0], [149.05959, 557450.0], [149.13243, 1054182.0], [151.14806, 319378.0], [161.05957, 402959.0], [161.1324, 333876.0], [163.14803, 135078.0], [169.10126, 135197.0], [173.13254, 136599.0], [175.03886, 133182.0], [175.14809, 319855.0], [176.04684, 141719.0], [177.05456, 2532605.0], [179.17934, 261839.0], [181.19492, 267817.0], [184.08824, 134300.0], [191.07013, 7441212.0], [191.17928, 492541.0], [192.07793, 12469603.0], [193.08139, 1272201.0], [207.21068, 141538.0], [208.03099, 189864.0], [209.01137, 347181.0], [209.22642, 201961.0], [210.23418, 133566.0], [217.1951, 134636.0], [225.04286, 219970.0], [233.22633, 181135.0], [235.24205, 258281.0], [249.25755, 153322.0], [259.24197, 188776.0], [266.9989, 167096.0], [267.99851, 144434.0], [334.35998, 139131.0], [341.01746, 175825.0], [355.06952, 158517.0], [371.36783, 165968.0], [373.38281, 207009.0], [394.1413, 2272460.0], [395.1441, 542636.0], [400.98468, 216548.0], [454.45151, 134526.0], [474.51309, 205759.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H14Cl2N2O", "inchikey": "PZBPKYOVPCNPJY-UHFFFAOYSA-N", "smiles": "C=CCOC(CN1C=CN=C1)C2=C(C=C(C=C2)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"75.0229": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "81.06986": "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "89.03851": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05418": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "99.0229": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "102.04635": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "107.04907": "Theoretical m/z 107.049141, Mass diff 0 (-0.66 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.98389": "Theoretical m/z 108.983957, Mass diff 0 (0.61 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True", "109.06478": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "110.99952": "Theoretical m/z 110.999607, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True", "115.05416": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06194": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "121.06469": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "122.99949": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "125.01503": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "129.04456": "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2", "129.06973": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "135.08028": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "137.00261": "Theoretical m/z 137.00274, Mass diff 0 (0 ppm), Formula C10HO", "137.01515": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "140.04935": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "158.97618": "Theoretical m/z 158.976276, Mass diff 0 (0.6 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "168.06816": "Theoretical m/z 168.068748, Mass diff 0 (0 ppm), Formula C11H8N2", "172.95552": "Theoretical m/z 172.955545, Mass diff 0 (0.14 ppm), SMILES OCC=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O-3H]+, Rule of HR True", "176.02592": "Theoretical m/z 176.026702, Mass diff 0 (0 ppm), Formula C10H7ClN", "203.0369": "Theoretical m/z 203.037057, Mass diff 0 (0.77 ppm), SMILES N=1C=CN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C11H11ClN2-3H]+, Rule of HR True", "205.0527": "Theoretical m/z 205.052707, Mass diff 0 (0.04 ppm), SMILES N=1C=CN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C11H11ClN2-H]+, Rule of HR True", "215.00235": "Theoretical m/z 215.002491, Mass diff 0 (0.65 ppm), SMILES O(CC=C)CC=1C=CC(=CC=1Cl)Cl, Annotation [C10H10Cl2O-H]+, Rule of HR True", "240.02145": "Theoretical m/z 240.021561, Mass diff 0 (0.46 ppm), SMILES N=1C=CN(C=1)CCC=2C=CC(=CC=2Cl)Cl, Annotation [C11H10Cl2N2]+, Rule of HR False", "242.01862": "Theoretical m/z 242.013944, Mass diff -0.005 (0 ppm), Formula C11H10Cl2NO", "261.07886": "Theoretical m/z 261.078907, Mass diff 0 (0.18 ppm), SMILES N=1C=CN(C=1)CC(OCC=C)C=2C=CC=CC=2Cl, Annotation [C14H15ClN2O-H]+, Rule of HR True"}, "num_peaks": "57", "compound_name": "Enilconazole", "retention_time": null, "retention_index": 2158.3, "precursor_mz": 296.04837, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.02836, 73657.0], [75.0229, 161867.0], [81.06986, 395055.0], [89.03851, 143930.0], [91.05418, 138031.0], [99.0229, 150607.0], [99.04401, 151683.0], [101.05967, 70822.0], [102.04635, 330642.0], [107.04907, 84083.0], [108.98389, 120657.0], [109.06478, 121521.0], [110.99952, 115449.0], [114.0675, 83323.0], [115.05416, 243185.0], [116.06194, 88022.0], [121.06469, 142820.0], [122.99949, 107011.0], [125.01503, 108832.0], [125.05963, 121195.0], [129.04456, 97108.0], [129.06973, 125514.0], [135.08028, 80772.0], [136.00735, 190434.0], [137.00261, 187307.0], [137.01515, 435766.0], [138.9996, 254822.0], [139.01216, 205093.0], [140.04935, 90315.0], [149.02325, 151483.0], [158.97618, 1442028.0], [159.9796, 102208.0], [160.97324, 879113.0], [161.97655, 118529.0], [162.97024, 178419.0], [168.06816, 142765.0], [171.98398, 752238.0], [172.95552, 6895678.0], [173.95883, 996626.0], [173.98106, 456146.0], [174.95252, 4388656.0], [175.95584, 550967.0], [176.02592, 214400.0], [176.94954, 729650.0], [189.00444, 83937.0], [203.0369, 512942.0], [205.0527, 458732.0], [207.04964, 87725.0], [215.00235, 3063703.0], [216.0058, 271659.0], [216.9995, 2029979.0], [218.00275, 209716.0], [218.99651, 393925.0], [225.09052, 149396.0], [240.02145, 234586.0], [242.01862, 119773.0], [261.07886, 181976.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H6N2OS2", "inchikey": "UELITFHSCLAHKR-UHFFFAOYSA-N", "smiles": "CSC(=O)C1=C2C(=CC=C1)N=NS2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"68.97928": "Theoretical m/z 68.979896, Mass diff 0 (0 ppm), Formula C3HS", "75.0229": "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "77.03851": "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "80.97931": "Theoretical m/z 80.979896, Mass diff 0 (0 ppm), Formula C4HS", "92.97931": "Theoretical m/z 92.979896, Mass diff 0 (0 ppm), Formula C5HS", "94.99492": "Theoretical m/z 94.995546, Mass diff 0 (0 ppm), Formula C5H3S", "104.97932": "Theoretical m/z 104.979346, Mass diff 0 (0.25 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-5H]+, Rule of HR True", "106.9949": "Theoretical m/z 106.994996, Mass diff 0 (0.9 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-3H]+, Rule of HR True", "121.01053": "Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S", "134.98975": "Theoretical m/z 134.989908, Mass diff 0 (1.17 ppm), SMILES O=C(C1=CC=CC=C1)S, Annotation [C7H6OS-3H]+, Rule of HR True", "138.9669": "Theoretical m/z 138.967617, Mass diff 0 (0 ppm), Formula C6H3S2", "149.00546": "Theoretical m/z 149.005563, Mass diff 0 (0.69 ppm), SMILES O=C(C1=CC=CC=C1)SC, Annotation [C8H8OS-3H]+, Rule of HR True", "152.98254": "Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2", "166.96188": "Theoretical m/z 166.961984, Mass diff 0 (0.62 ppm), SMILES O=C(C=1C=CC=CC=1S)S, Annotation [C7H6OS2-3H]+, Rule of HR True", "180.97748": "Theoretical m/z 180.97764, Mass diff 0 (0.88 ppm), SMILES O=C(C=1C=CC=CC=1S)SC, Annotation [C8H8OS2-3H]+, Rule of HR True"}, "num_peaks": "35", "compound_name": "Acibenzolar-S-methyl", "retention_time": null, "retention_index": 1900.6, "precursor_mz": 189.06958, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[68.97928, 1441748.0], [75.0229, 643516.0], [77.03851, 468733.0], [80.97931, 3020607.0], [81.98711, 777270.0], [92.97931, 665013.0], [94.99492, 3446460.0], [104.97932, 519192.0], [105.98711, 770082.0], [106.9949, 11428787.0], [108.00269, 4021920.0], [108.99075, 855865.0], [109.10111, 489586.0], [110.01839, 451700.0], [121.01053, 1777947.0], [134.98975, 13126589.0], [135.9976, 7709681.0], [136.98555, 1188804.0], [137.99333, 451583.0], [138.9669, 7238242.0], [139.97026, 432759.0], [140.96266, 636458.0], [147.08026, 869596.0], [149.00546, 1296694.0], [152.98254, 11104459.0], [153.99037, 2129880.0], [154.97833, 1067059.0], [166.96188, 7186869.0], [167.96518, 649601.0], [168.95763, 673209.0], [180.97748, 35170308.0], [181.98511, 18940586.0], [182.97327, 4613394.0], [183.98112, 1579728.0], [189.06958, 567394.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H24N4O3S", "inchikey": "DSKJPMWIHSOYEA-UHFFFAOYSA-N", "smiles": "CCCCC1=C(N=C(N=C1OS(=O)(=O)N(C)C)NCC)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"68.02428": "Theoretical m/z 68.024322, Mass diff 0 (0.61 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True", "69.06982": "Theoretical m/z 69.069879, Mass diff 0 (0.85 ppm), SMILES CCCCC, Annotation [C5H12-3H]+, Rule of HR True", "71.08547": "Theoretical m/z 71.085529, Mass diff 0 (0.83 ppm), SMILES CCCCC, Annotation [C5H12-H]+, Rule of HR True", "80.04942": "Theoretical m/z 80.049476, Mass diff 0 (0.7 ppm), SMILES NC(=CCC)C, Annotation [C5H11N-5H]+, Rule of HR True", "81.04468": "Theoretical m/z 81.044723, Mass diff 0 (0.53 ppm), SMILES N(=CNC)CC, Annotation [C4H10N2-5H]+, Rule of HR True", "82.06505": "Theoretical m/z 82.065125, Mass diff 0 (-0.91 ppm), SMILES C[N+]1=CC=CC1, Annotation [C5H8N]+, Rule of HR True", "92.062": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06986": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "96.04433": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "108.01128": "Theoretical m/z 108.011379, Mass diff 0 (0.92 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True", "109.076": "Theoretical m/z 109.076021, Mass diff 0 (0.19 ppm), SMILES N(=CNCC)C(=C)C, Annotation [C6H12N2-3H]+, Rule of HR True", "110.07116": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "120.05544": "Theoretical m/z 120.057515, Mass diff 0.002 (0 ppm), Formula C8H8O", "121.07592": "Theoretical m/z 121.076026, Mass diff 0 (0.88 ppm), SMILES N(=CNCC)C(=CC)C, Annotation [C7H14N2-5H]+, Rule of HR True", "122.07112": "Theoretical m/z 122.071273, Mass diff 0 (1.25 ppm), SMILES N(=C)C(=NCC)NCC, Annotation [C6H13N3-5H]+, Rule of HR True", "123.09154": "Theoretical m/z 123.091676, Mass diff 0 (1.11 ppm), SMILES N(=CNCC)C(=CC)C, Annotation [C7H14N2-3H]+, Rule of HR True", "125.06948": "Theoretical m/z 125.071488, Mass diff 0.001 (0 ppm), Formula C6H9N2O", "136.08684": "Theoretical m/z 136.086918, Mass diff 0 (0.57 ppm), SMILES N1=CC=C(N=C1NCC)C, Annotation [C7H11N3-H]+, Rule of HR True", "138.10248": "Theoretical m/z 138.102568, Mass diff 0 (0.63 ppm), SMILES N1=CC=C(N=C1NCC)C, Annotation [C7H11N3+H]+, Rule of HR True", "139.07387": "Theoretical m/z 139.074017, Mass diff 0 (1.06 ppm), SMILES OC=NC(=NCC)NCC, Annotation [C6H13N3O-4H]+, Rule of HR False", "140.10689": "Theoretical m/z 140.106983, Mass diff 0 (0.66 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True", "141.0228": "Theoretical m/z 141.023492, Mass diff 0 (0 ppm), Formula C4H5N4S", "142.04329": "Theoretical m/z 142.043893, Mass diff 0 (0 ppm), Formula C5H8N3S", "148.08672": "Theoretical m/z 148.086923, Mass diff 0 (1.37 ppm), SMILES N1=CC(=C(N=C1NCC)C)C, Annotation [C8H13N3-3H]+, Rule of HR True", "149.07094": "Theoretical m/z 149.071488, Mass diff 0 (0 ppm), Formula C8H9N2O", "150.10251": "Theoretical m/z 150.102573, Mass diff 0 (0.42 ppm), SMILES N1=CC(=C(N=C1NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True", "152.08171": "Theoretical m/z 152.081836, Mass diff 0 (0.83 ppm), SMILES OC1=NC(=NC(=C1)C)NCC, Annotation [C7H11N3O-H]+, Rule of HR True", "153.02283": "Theoretical m/z 153.023492, Mass diff 0 (0 ppm), Formula C5H5N4S", "164.08185": "Theoretical m/z 164.081842, Mass diff 0 (0.05 ppm), SMILES OC1=NC(=NC(=C1C)C)NCC, Annotation [C8H13N3O-3H]+, Rule of HR True", "165.10226": "Theoretical m/z 165.102237, Mass diff 0 (0.14 ppm), SMILES OC1=NC=NC(=C1CCCC)C, Annotation [C9H14N2O-H]+, Rule of HR True", "166.09743": "Theoretical m/z 166.097492, Mass diff 0 (0.37 ppm), SMILES OC1=NC(=NC(=C1C)C)NCC, Annotation [C8H13N3O-H]+, Rule of HR True", "178.09741": "Theoretical m/z 178.097482, Mass diff 0 (0.4 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)N, Annotation [C9H15N3O-3H]+, Rule of HR True", "180.11302": "Theoretical m/z 180.113132, Mass diff 0 (0.62 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)N, Annotation [C9H15N3O-H]+, Rule of HR True", "192.11308": "Theoretical m/z 192.113138, Mass diff 0 (0.3 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)NC, Annotation [C10H17N3O-3H]+, Rule of HR True", "192.14941": "Theoretical m/z 192.149524, Mass diff 0 (0.6 ppm), SMILES N1=CC(=C(N=C1NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True", "193.14471": "Theoretical m/z 193.145322, Mass diff 0 (0 ppm), Formula C10H17N4", "203.04837": "Theoretical m/z 203.048486, Mass diff 0 (0.57 ppm), SMILES O=S(=O)(OC(=N)C(=CC)C)N(C)C, Annotation [C7H14N2O3S-3H]+, Rule of HR True", "206.12869": "Theoretical m/z 206.129337, Mass diff 0 (0 ppm), Formula C11H16N3O", "208.14435": "Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)NCC, Annotation [C11H19N3O-H]+, Rule of HR True", "213.10425": "Theoretical m/z 213.102788, Mass diff -0.002 (0 ppm), Formula C13H13N2O", "228.04352": "Theoretical m/z 228.043741, Mass diff 0 (0.97 ppm), SMILES O=S(=O)(OC1=NC=NC(=C1C)C)N(C)C, Annotation [C8H13N3O3S-3H]+, Rule of HR True", "230.05931": "Theoretical m/z 230.059391, Mass diff 0 (0.35 ppm), SMILES O=S(=O)(OC1=NC=NC(=C1C)C)N(C)C, Annotation [C8H13N3O3S-H]+, Rule of HR True", "273.10129": "Theoretical m/z 273.101581, Mass diff 0 (1.07 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)N)NC, Annotation [C10H18N4O3S-H]+, Rule of HR True", "301.13257": "Theoretical m/z 301.132892, Mass diff 0 (1.07 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)NCC)NC, Annotation [C12H22N4O3S-H]+, Rule of HR True", "316.15631": "Theoretical m/z 316.156373, Mass diff 0 (0.2 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)NCC)N(C)C, Annotation [C13H24N4O3S]+, Rule of HR False"}, "num_peaks": "60", "compound_name": "Bupirimate", "retention_time": null, "retention_index": 2206.2, "precursor_mz": 316.15631, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[68.02428, 391335.0], [69.06982, 665611.0], [71.08547, 698228.0], [80.04942, 477725.0], [81.04468, 1185533.0], [82.06505, 804018.0], [92.062, 596825.0], [93.06986, 568595.0], [96.04433, 5990234.0], [108.01128, 4199418.0], [109.076, 5564672.0], [110.07116, 1559772.0], [120.05544, 566286.0], [121.07592, 609928.0], [122.07112, 1603551.0], [123.09154, 2136675.0], [125.06948, 843331.0], [136.08684, 673610.0], [137.08202, 728046.0], [138.10248, 7999061.0], [139.07387, 1734446.0], [139.10579, 730236.0], [140.10689, 1115850.0], [141.0228, 450097.0], [142.04329, 723655.0], [148.08672, 703084.0], [149.07094, 476097.0], [150.10251, 8626553.0], [151.07399, 729890.0], [151.1058, 1906761.0], [152.08171, 1150026.0], [153.02283, 407374.0], [164.08185, 5859460.0], [165.10226, 5415672.0], [166.09743, 16583645.0], [167.10075, 2375227.0], [178.09741, 1842205.0], [180.11302, 1389729.0], [184.06511, 444855.0], [192.11308, 1191332.0], [192.14941, 4699605.0], [193.14471, 28397720.0], [194.148, 4174560.0], [203.04837, 1124663.0], [206.12869, 619707.0], [208.14435, 38982920.0], [209.14763, 5889499.0], [210.15059, 421282.0], [212.0963, 996508.0], [213.10425, 687338.0], [224.09631, 707638.0], [228.04352, 1122132.0], [230.05931, 4356083.0], [273.10129, 27072556.0], [274.10495, 2763493.0], [275.09714, 1297058.0], [301.13257, 1464476.0], [316.15631, 8799023.0], [317.15994, 1180201.0], [318.15164, 455789.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H23N3OS", "inchikey": "PRLVTUNWOQKEAI-UHFFFAOYSA-N", "smiles": "CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"69.00826": "Theoretical m/z 69.008888, Mass diff 0 (0 ppm), Formula C2HN2O", "69.06979": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "70.07765": "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10", "71.99017": "Theoretical m/z 71.990243, Mass diff 0 (1.02 ppm), SMILES N=CSC, Annotation [C2H5NS-3H]+, Rule of HR True", "72.08067": "Theoretical m/z 72.080772, Mass diff 0 (-1.42 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True", "77.03848": "Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04633": "Theoretical m/z 78.046403, Mass diff 0 (0.93 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "79.05415": "Theoretical m/z 79.054228, Mass diff 0 (0.98 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True", "83.06027": "Theoretical m/z 83.060373, Mass diff 0 (1.24 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True", "84.04433": "Theoretical m/z 84.044389, Mass diff 0 (0.7 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-3H]+, Rule of HR True", "85.07594": "Theoretical m/z 85.076023, Mass diff 0 (0.97 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-H]+, Rule of HR True", "85.10109": "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13", "85.96941": "Theoretical m/z 85.969512, Mass diff 0 (1.19 ppm), SMILES O=CNCS, Annotation [C2H5NOS-5H]+, Rule of HR True", "87.00107": "Theoretical m/z 87.001694, Mass diff 0 (0 ppm), Formula C2H3N2S", "91.05416": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.062": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.05724": "Theoretical m/z 93.057297, Mass diff 0 (0.62 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False", "94.06505": "Theoretical m/z 94.065123, Mass diff 0 (0.77 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N+H]+, Rule of HR True", "95.08544": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "97.07595": "Theoretical m/z 97.076021, Mass diff 0 (0.73 ppm), SMILES N(=CN)C(C)(C)C, Annotation [C5H12N2-3H]+, Rule of HR True", "98.09634": "Theoretical m/z 98.096428, Mass diff 0 (-0.9 ppm), SMILES C[N+]1=CCCCC1, Annotation [C6H12N]+, Rule of HR True", "100.02142": "Theoretical m/z 100.021547, Mass diff 0 (1.27 ppm), SMILES N(=CS)C(C)C, Annotation [C4H9NS-3H]+, Rule of HR True", "102.99598": "Theoretical m/z 102.996609, Mass diff 0 (0 ppm), Formula C2H3N2OS", "104.04937": "Theoretical m/z 104.049478, Mass diff 0 (1.04 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-3H]+, Rule of HR True", "105.0572": "Theoretical m/z 105.057303, Mass diff 0 (0.98 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-2H]+, Rule of HR False", "106.06498": "Theoretical m/z 106.065128, Mass diff 0 (1.4 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-H]+, Rule of HR True", "107.07278": "Theoretical m/z 107.072953, Mass diff 0 (1.62 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N]+, Rule of HR False", "109.01055": "Theoretical m/z 109.011196, Mass diff 0 (0 ppm), Formula C6H5S", "111.05518": "Theoretical m/z 111.055289, Mass diff 0 (0.98 ppm), SMILES O=C(NC)NC(C)C, Annotation [C5H12N2O-5H]+, Rule of HR True", "114.03712": "Theoretical m/z 114.037195, Mass diff 0 (0.65 ppm), SMILES N(=CS)C(C)(C)C, Annotation [C5H11NS-3H]+, Rule of HR True", "115.03233": "Theoretical m/z 115.032441, Mass diff 0 (0.97 ppm), SMILES N=C(NC(C)C)S, Annotation [C4H10N2S-3H]+, Rule of HR True", "116.0527": "Theoretical m/z 116.052845, Mass diff 0 (1.25 ppm), SMILES N(=CS)C(C)(C)C, Annotation [C5H11NS-H]+, Rule of HR True", "117.06972": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.05237": "Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2", "125.1072": "Theoretical m/z 125.107324, Mass diff 0 (0.99 ppm), SMILES N(=CNCC)C(C)(C)C, Annotation [C7H16N2-3H]+, Rule of HR True", "129.06966": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "133.08839": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "136.02141": "Theoretical m/z 136.021539, Mass diff 0 (0.95 ppm), SMILES C1=CC=C(C=C1)NCS, Annotation [C7H9NS-3H]+, Rule of HR True", "138.037": "Theoretical m/z 138.037189, Mass diff 0 (1.37 ppm), SMILES C1=CC=C(C=C1)NCS, Annotation [C7H9NS-H]+, Rule of HR True", "139.12282": "Theoretical m/z 139.122979, Mass diff 0 (1.15 ppm), SMILES N(=CNC(C)C)C(C)(C)C, Annotation [C8H18N2-3H]+, Rule of HR True", "157.07927": "Theoretical m/z 157.0794, Mass diff 0 (0.83 ppm), SMILES N(=C(NCC)S)C(C)(C)C, Annotation [C7H16N2S-3H]+, Rule of HR True", "160.05037": "Theoretical m/z 160.051087, Mass diff 0 (0 ppm), Formula C8H6N3O", "161.09587": "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O", "171.09488": "Theoretical m/z 171.095041, Mass diff 0 (0.94 ppm), SMILES N(=C(NC(C)C)S)C(C)(C)C, Annotation [C8H18N2S-3H]+, Rule of HR True", "172.10262": "Theoretical m/z 172.102866, Mass diff 0 (1.43 ppm), SMILES N(=C(NC(C)C)S)C(C)(C)C, Annotation [C8H18N2S-2H]+, Rule of HR False", "174.06598": "Theoretical m/z 174.066737, Mass diff 0 (0 ppm), Formula C9H8N3O", "175.08643": "Theoretical m/z 175.086587, Mass diff 0 (0.9 ppm), SMILES O=C(NC1=CC=CC=C1)NC(C)C, Annotation [C10H14N2O-3H]+, Rule of HR True", "185.11054": "Theoretical m/z 185.110696, Mass diff 0 (0.84 ppm), SMILES N(=C(NC(C)C)SC)C(C)(C)C, Annotation [C9H20N2S-3H]+, Rule of HR True", "189.10205": "Theoretical m/z 189.102243, Mass diff 0 (1.02 ppm), SMILES O=C(NC(C)C)N(C1=CC=CC=C1)C, Annotation [C11H16N2O-3H]+, Rule of HR True", "190.10986": "Theoretical m/z 190.110068, Mass diff 0 (1.09 ppm), SMILES O=C(NC(C)C)N(C1=CC=CC=C1)C, Annotation [C11H16N2O-2H]+, Rule of HR False", "193.04285": "Theoretical m/z 193.043003, Mass diff 0 (0.79 ppm), SMILES O=CN(C1=CC=CC=C1)CSC=N, Annotation [C9H10N2OS-H]+, Rule of HR True", "193.10103": "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13", "216.11304": "Theoretical m/z 216.113138, Mass diff 0 (0.45 ppm), SMILES O=C(N(C=N)C(C)C)N(C1=CC=CC=C1)C, Annotation [C12H17N3O-3H]+, Rule of HR True", "218.12866": "Theoretical m/z 218.128788, Mass diff 0 (0.59 ppm), SMILES O=C(N(C=N)C(C)C)N(C1=CC=CC=C1)C, Annotation [C12H17N3O-H]+, Rule of HR True", "249.10548": "Theoretical m/z 249.10561, Mass diff 0 (0.52 ppm), SMILES O=CN(C1=CC=CC=C1)CSC=NC(C)(C)C, Annotation [C13H18N2OS-H]+, Rule of HR True", "290.13165": "Theoretical m/z 290.13216, Mass diff 0.001 (1.76 ppm), SMILES O=C2N(C1=CC=CC=C1)CSC(=NC(C)(C)C)N2CC, Annotation [C15H21N3OS-H]+, Rule of HR True", "305.15527": "Theoretical m/z 305.15564, Mass diff 0 (1.21 ppm), SMILES O=C2N(C1=CC=CC=C1)CSC(=NC(C)(C)C)N2C(C)C, Annotation [C16H23N3OS]+, Rule of HR False"}, "num_peaks": "82", "compound_name": "Buprofezin", "retention_time": null, "retention_index": 2197.8, "precursor_mz": 305.15527, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[69.00826, 1355196.0], [69.06979, 1294869.0], [70.07765, 655866.0], [71.99017, 650607.0], [72.08067, 485708.0], [75.01368, 3842790.0], [77.03848, 10972081.0], [78.04633, 1617477.0], [79.05415, 1252347.0], [83.06027, 19009264.0], [84.04433, 7308419.0], [85.07594, 857691.0], [85.10109, 863083.0], [85.96941, 2057480.0], [87.00107, 815754.0], [89.02927, 647408.0], [91.05416, 4251626.0], [92.062, 717069.0], [93.05724, 1367939.0], [94.06505, 868213.0], [95.08544, 439542.0], [97.07595, 1327317.0], [98.0838, 658472.0], [98.09634, 1650335.0], [100.02142, 13444122.0], [101.02482, 798038.0], [101.98814, 2186888.0], [102.01726, 680412.0], [102.99598, 1982333.0], [104.04937, 21201032.0], [105.0572, 38263748.0], [106.06498, 27043344.0], [107.07278, 4008059.0], [109.01055, 645728.0], [111.05518, 618006.0], [114.03712, 547805.0], [115.03233, 12451006.0], [116.0527, 6254160.0], [117.06972, 882516.0], [118.05237, 1127110.0], [119.03644, 13264936.0], [120.03978, 1249149.0], [125.1072, 3025172.0], [129.06966, 952640.0], [130.07754, 468043.0], [131.07619, 8989051.0], [132.08072, 2154241.0], [133.08839, 1222442.0], [136.02141, 1549116.0], [138.037, 425733.0], [139.12282, 2748517.0], [140.1306, 4615958.0], [157.07927, 6574844.0], [158.05064, 1341797.0], [160.05037, 1083310.0], [161.09587, 450188.0], [171.09488, 17857656.0], [172.10262, 19588170.0], [173.10608, 2442936.0], [174.06598, 559025.0], [174.09853, 1518946.0], [175.08643, 39715440.0], [176.08974, 4391454.0], [185.11054, 3581876.0], [189.10205, 600066.0], [190.10986, 6276612.0], [191.11319, 695721.0], [192.03493, 2503641.0], [193.04285, 3629699.0], [193.10103, 797642.0], [194.04613, 411611.0], [216.11304, 1343350.0], [218.12866, 690327.0], [230.12862, 1520914.0], [248.09746, 5890144.0], [249.10548, 10520900.0], [250.10876, 1654261.0], [251.10147, 500988.0], [263.10828, 914593.0], [277.16052, 1711819.0], [290.13165, 473473.0], [305.15527, 1771183.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H13NO2S", "inchikey": "GYSSRZJIHXQEHQ-UHFFFAOYSA-N", "smiles": "CC1=C(SCCO1)C(=O)NC2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "86.98994": "Theoretical m/z 86.989915, Mass diff 0 (0.28 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True", "91.05427": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.04949": "Theoretical m/z 92.049472, Mass diff 0 (0.19 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True", "93.05735": "Theoretical m/z 93.057297, Mass diff 0 (0.56 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False", "115.05425": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "132.04439": "Theoretical m/z 132.044397, Mass diff 0 (0.05 ppm), SMILES O=C(NC1=CC=CC=C1)C, Annotation [C8H9NO-3H]+, Rule of HR True", "143.01614": "Theoretical m/z 143.016132, Mass diff 0 (0.06 ppm), SMILES O=CC1=C(OCCS1)C, Annotation [C6H8O2S-H]+, Rule of HR True", "175.06284": "Theoretical m/z 175.062781, Mass diff 0 (0.34 ppm), SMILES O=C(C=C(O)C)NC1=CC=CC=C1, Annotation [C10H11NO2-2H]+, Rule of HR False", "235.06619": "Theoretical m/z 235.066148, Mass diff 0 (0.18 ppm), SMILES O=C(NC1=CC=CC=C1)C2=C(OCCS2)C, Annotation [C12H13NO2S]+, Rule of HR False"}, "num_peaks": "20", "compound_name": "Carboxin", "retention_time": null, "retention_index": 2221.0, "precursor_mz": 235.06619, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03858, 2239056.0], [86.98994, 21825602.0], [87.99775, 1982824.0], [88.98571, 1033768.0], [91.05427, 1041453.0], [92.04949, 1756900.0], [93.05735, 2717821.0], [115.05425, 1569090.0], [132.04439, 4252006.0], [142.00845, 1473116.0], [143.01614, 93770976.0], [144.01938, 6343194.0], [145.01186, 4541606.0], [175.06284, 991771.0], [190.00829, 1004105.0], [218.03969, 13584838.0], [219.04314, 1551567.0], [235.06619, 40728060.0], [236.06963, 5109536.0], [237.0619, 2110238.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H18O5S", "inchikey": "IRCMYGHHKLLGHV-UHFFFAOYSA-N", "smiles": "CCOC1C(C2=C(O1)C=CC(=C2)OS(=O)(=O)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"71.08549": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "77.03853": "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04637": "Theoretical m/z 78.046403, Mass diff 0 (0.42 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "78.98478": "Theoretical m/z 78.984829, Mass diff 0 (0.62 ppm), SMILES O=S(=O)C, Annotation [CH4O2S-H]+, Rule of HR True", "79.05419": "Theoretical m/z 79.054228, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True", "81.06986": "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "85.10114": "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13", "89.03854": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.0542": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06988": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04129": "Theoretical m/z 94.041313, Mass diff 0 (-0.25 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08549": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "103.05418": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06198": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06984": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04907": "Theoretical m/z 107.049141, Mass diff 0 (-0.66 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "109.06477": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "115.05416": "Theoretical m/z 115.054229, Mass diff 0 (0.6 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-5H]+, Rule of HR True", "117.06976": "Theoretical m/z 117.069879, Mass diff 0 (1.02 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True", "119.04909": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "121.0647": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "122.07252": "Theoretical m/z 122.073165, Mass diff 0 (0 ppm), Formula C8H10O", "123.04393": "Theoretical m/z 123.044604, Mass diff 0 (0 ppm), Formula C7H7O2", "131.04909": "Theoretical m/z 131.049148, Mass diff 0 (0.44 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-5H]+, Rule of HR True", "133.0647": "Theoretical m/z 133.064798, Mass diff 0 (0.73 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-3H]+, Rule of HR True", "134.07248": "Theoretical m/z 134.072623, Mass diff 0 (1.06 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-2H]+, Rule of HR False", "135.08031": "Theoretical m/z 135.080448, Mass diff 0 (1.02 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True", "136.05182": "Theoretical m/z 136.052429, Mass diff 0 (0 ppm), Formula C8H8O2", "137.05962": "Theoretical m/z 137.060255, Mass diff 0 (0 ppm), Formula C8H9O2", "143.04909": "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O", "147.04392": "Theoretical m/z 147.044051, Mass diff 0 (0.89 ppm), SMILES O(C1=CC=CC=C1)COCC, Annotation [C9H12O2-5H]+, Rule of HR True", "149.05966": "Theoretical m/z 149.059701, Mass diff 0 (0.28 ppm), SMILES O(C1=CC=CC=C1)COCC, Annotation [C9H12O2-3H]+, Rule of HR True", "150.06746": "Theoretical m/z 150.067526, Mass diff 0 (0.44 ppm), SMILES O(C1=CC=CC=C1)COCC, Annotation [C9H12O2-2H]+, Rule of HR False", "161.0596": "Theoretical m/z 161.059701, Mass diff 0 (0.63 ppm), SMILES OC=1C=CC=2OCC(C=2(C=1))(C)C, Annotation [C10H12O2-3H]+, Rule of HR True", "163.07518": "Theoretical m/z 163.075351, Mass diff 0 (1.05 ppm), SMILES OC=1C=CC=2OCC(C=2(C=1))(C)C, Annotation [C10H12O2-H]+, Rule of HR True", "179.07016": "Theoretical m/z 179.07027, Mass diff 0 (0.62 ppm), SMILES OC=1C=CC=2OC(O)C(C=2(C=1))(C)C, Annotation [C10H12O3-H]+, Rule of HR True", "201.02148": "Theoretical m/z 201.02161, Mass diff 0 (0.65 ppm), SMILES O=S(=O)(OC1=CC=C(OC)C=C1)C, Annotation [C8H10O4S-H]+, Rule of HR True", "207.1015": "Theoretical m/z 207.101566, Mass diff 0 (0.32 ppm), SMILES OC=1C=CC=2OC(OCC)C(C=2(C=1))(C)C, Annotation [C12H16O3-H]+, Rule of HR True", "241.05273": "Theoretical m/z 241.052906, Mass diff 0 (0.73 ppm), SMILES O=S(=O)(OC=1C=CC=2OCC(C=2(C=1))(C)C)C, Annotation [C11H14O4S-H]+, Rule of HR True", "286.08679": "Theoretical m/z 286.086945, Mass diff 0 (0.54 ppm), SMILES O=S(=O)(OC=1C=CC=2OC(OCC)C(C=2(C=1))(C)C)C, Annotation [C13H18O5S]+, Rule of HR False"}, "num_peaks": "51", "compound_name": "Ethofumesate", "retention_time": null, "retention_index": 1954.4, "precursor_mz": 286.08679, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[71.08549, 865761.0], [77.03853, 5498833.0], [78.04637, 1365246.0], [78.98478, 842250.0], [79.05419, 8883836.0], [80.05753, 715402.0], [81.06986, 2676462.0], [85.10114, 903865.0], [89.03854, 916264.0], [91.0542, 9292769.0], [92.05755, 869818.0], [93.06988, 864479.0], [94.04129, 1084918.0], [95.08549, 1106636.0], [103.05418, 4161526.0], [104.06198, 700341.0], [105.06984, 18797736.0], [106.07318, 1884048.0], [107.04907, 2753994.0], [109.06477, 3306380.0], [115.05416, 9099168.0], [116.05748, 1180992.0], [117.06976, 839588.0], [119.04909, 2023699.0], [121.0647, 1611190.0], [122.07252, 2102409.0], [123.04393, 3274576.0], [131.04909, 642230.0], [133.0647, 24673474.0], [134.07248, 4586672.0], [135.08031, 2949821.0], [136.05182, 666832.0], [137.05962, 36075832.0], [138.06293, 3112914.0], [143.04909, 3782752.0], [147.04392, 2326643.0], [149.05966, 1580306.0], [150.06746, 1115881.0], [161.0596, 63782424.0], [162.06293, 8898819.0], [163.07518, 10025008.0], [164.07861, 1258435.0], [179.07016, 24611972.0], [180.07346, 2499862.0], [201.02148, 1562419.0], [207.1015, 58338612.0], [208.1048, 7812916.0], [241.05273, 3867648.0], [286.08679, 18776166.0], [287.09027, 2537814.0], [288.0824, 1036230.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H17N3OS", "inchikey": "LMVPQMGRYSRMIW-KRWDZBQOSA-N", "smiles": "CC1(C(=O)N(C(=N1)SC)NC2=CC=CC=C2)C3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"69.06982": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "71.08547": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "77.03851": "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04636": "Theoretical m/z 78.046403, Mass diff 0 (0.55 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "79.05417": "Theoretical m/z 79.054228, Mass diff 0 (0.73 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True", "85.10111": "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13", "91.04161": "Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False", "92.04941": "Theoretical m/z 92.049472, Mass diff 0 (0.68 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True", "93.05727": "Theoretical m/z 93.057297, Mass diff 0 (0.3 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False", "99.11674": "Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15", "102.04636": "Theoretical m/z 102.046398, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-4H]+, Rule of HR False", "103.05415": "Theoretical m/z 103.054223, Mass diff 0 (0.71 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True", "104.06195": "Theoretical m/z 104.062048, Mass diff 0 (0.95 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-2H]+, Rule of HR False", "105.06982": "Theoretical m/z 105.069873, Mass diff 0 (0.51 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True", "106.06507": "Theoretical m/z 106.065128, Mass diff 0 (0.55 ppm), SMILES NCC1=CC=CC=C1, Annotation [C7H9N-H]+, Rule of HR True", "113.13237": "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17", "118.06498": "Theoretical m/z 118.065126, Mass diff 0 (1.23 ppm), SMILES NC(C1=CC=CC=C1)C, Annotation [C8H11N-3H]+, Rule of HR True", "119.06025": "Theoretical m/z 119.060373, Mass diff 0 (1.03 ppm), SMILES C1=CC=C(C=C1)NNC, Annotation [C7H10N2-3H]+, Rule of HR True", "121.01054": "Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S", "129.04457": "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2", "130.06502": "Theoretical m/z 130.065118, Mass diff 0 (0.75 ppm), SMILES N(=C)C(C1=CC=CC=C1)C, Annotation [C9H11N-3H]+, Rule of HR True", "131.06024": "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2", "133.06467": "Theoretical m/z 133.064792, Mass diff 0 (0.92 ppm), SMILES O=CC(C1=CC=CC=C1)C, Annotation [C9H10O-H]+, Rule of HR True", "146.05989": "Theoretical m/z 146.060037, Mass diff 0 (1.01 ppm), SMILES O=C(N)C(C1=CC=CC=C1)C, Annotation [C9H11NO-3H]+, Rule of HR True", "162.03708": "Theoretical m/z 162.037195, Mass diff 0 (0.71 ppm), SMILES N(=CS)C(C1=CC=CC=C1)C, Annotation [C9H11NS-3H]+, Rule of HR True", "163.03226": "Theoretical m/z 163.032994, Mass diff 0 (0 ppm), Formula C8H7N2S", "180.0806": "Theoretical m/z 180.08078, Mass diff 0 (-1 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "191.06355": "Theoretical m/z 191.063745, Mass diff 0 (1.02 ppm), SMILES N(=C(N)SC)C(C1=CC=CC=C1)C, Annotation [C10H14N2S-3H]+, Rule of HR True", "194.09631": "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N", "206.07457": "Theoretical m/z 206.07464, Mass diff 0 (0.34 ppm), SMILES N(=C(NN)SC)C(C1=CC=CC=C1)C, Annotation [C10H15N3S-3H]+, Rule of HR True", "209.10724": "Theoretical m/z 209.107873, Mass diff 0 (0 ppm), Formula C14H13N2", "223.08647": "Theoretical m/z 223.086587, Mass diff 0 (0.53 ppm), SMILES O=C(NNC1=CC=CC=C1)CC2=CC=CC=C2, Annotation [C14H14N2O-3H]+, Rule of HR True", "237.10208": "Theoretical m/z 237.102243, Mass diff 0 (0.69 ppm), SMILES O=C(NNC1=CC=CC=C1)C(C2=CC=CC=C2)C, Annotation [C15H16N2O-3H]+, Rule of HR True", "253.06654": "Theoretical m/z 253.068711, Mass diff 0.002 (0 ppm), Formula C16H13OS", "268.09": "Theoretical m/z 268.090295, Mass diff 0 (1.1 ppm), SMILES N(=C(NNC1=CC=CC=C1)S)C(C2=CC=CC=C2)C, Annotation [C15H17N3S-3H]+, Rule of HR True", "311.10815": "Theoretical m/z 311.108674, Mass diff 0.001 (1.68 ppm), SMILES O=C3N(NC1=CC=CC=C1)C(=NC3(C2=CC=CC=C2)C)SC, Annotation [C17H17N3OS]+, Rule of HR False"}, "num_peaks": "48", "compound_name": "Fenamidone", "retention_time": null, "retention_index": 2516.1, "precursor_mz": 311.10815, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[69.06982, 2282108.0], [71.08547, 6487670.0], [77.03851, 17415344.0], [78.04636, 4880671.0], [79.05417, 1316675.0], [85.10111, 8420531.0], [91.04161, 18427032.0], [92.04941, 7277821.0], [93.05727, 3978164.0], [99.11674, 2328901.0], [102.04636, 1350028.0], [103.05415, 17174370.0], [104.06195, 9726849.0], [105.06982, 8156076.0], [106.06507, 1589715.0], [113.13237, 1360232.0], [118.06498, 7179476.0], [119.06025, 1747935.0], [121.01054, 6952288.0], [129.04457, 2381139.0], [130.06502, 2036222.0], [131.06024, 1694144.0], [132.05687, 5223785.0], [133.06467, 1497173.0], [146.05989, 1635793.0], [162.03708, 6358848.0], [163.03226, 2270290.0], [180.0806, 5085106.0], [191.06355, 1931709.0], [194.09631, 2147028.0], [195.09154, 2761186.0], [206.07457, 32152276.0], [207.07802, 3378894.0], [209.10724, 7216709.0], [210.11507, 16279203.0], [211.11832, 2385281.0], [223.08647, 7150340.0], [237.10208, 73182472.0], [238.10997, 95774784.0], [239.11317, 16036299.0], [240.11644, 1359291.0], [253.06654, 1780430.0], [268.09, 129797872.0], [269.09351, 20215544.0], [270.08588, 6998940.0], [283.11356, 8692036.0], [284.11704, 1569478.0], [311.10815, 1417036.0]]}], "queries": null, "n_row": 133, "n_col": 133, "row": [0, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 9, 9, 9, 9, 9, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 14, 14, 14, 14, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 16, 16, 16, 16, 16, 16, 16, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 18, 18, 18, 18, 18, 18, 18, 18, 18, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 22, 22, 22, 22, 22, 23, 23, 23, 23, 23, 23, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 28, 28, 28, 28, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 34, 34, 34, 34, 34, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 46, 46, 46, 46, 46, 46, 46, 46, 46, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 67, 67, 67, 67, 67, 68, 68, 68, 68, 68, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 70, 70, 70, 70, 70, 70, 70, 70, 71, 71, 71, 71, 71, 72, 72, 72, 72, 73, 74, 74, 74, 74, 74, 74, 74, 74, 74, 75, 75, 75, 75, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 78, 78, 78, 78, 78, 78, 79, 79, 79, 79, 79, 79, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 91, 91, 91, 91, 92, 92, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 96, 96, 97, 97, 98, 98, 98, 98, 98, 99, 99, 100, 100, 100, 100, 100, 100, 100, 101, 101, 101, 101, 101, 101, 101, 102, 103, 103, 103, 103, 103, 103, 104, 104, 104, 104, 104, 104, 104, 104, 104, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 107, 107, 107, 108, 108, 109, 109, 109, 109, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 111, 111, 111, 111, 111, 111, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 114, 114, 114, 114, 114, 114, 114, 114, 114, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 125, 125, 125, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132], "col": [0, 69, 70, 71, 84, 85, 118, 1, 2, 15, 26, 29, 31, 32, 33, 76, 93, 95, 113, 115, 1, 2, 15, 26, 31, 32, 33, 76, 77, 95, 113, 115, 127, 3, 34, 100, 101, 103, 111, 4, 5, 19, 20, 21, 36, 41, 49, 58, 80, 94, 122, 126, 4, 5, 6, 19, 36, 37, 41, 49, 58, 94, 106, 120, 122, 126, 128, 129, 5, 6, 8, 37, 42, 50, 106, 120, 126, 128, 129, 130, 7, 13, 25, 27, 55, 59, 60, 61, 62, 63, 116, 123, 6, 8, 42, 44, 50, 51, 52, 106, 120, 121, 128, 129, 130, 9, 10, 82, 86, 87, 88, 89, 90, 119, 9, 10, 69, 82, 83, 84, 86, 87, 88, 89, 90, 118, 119, 11, 12, 125, 11, 12, 125, 7, 13, 24, 25, 38, 39, 43, 53, 54, 55, 59, 60, 116, 123, 14, 16, 104, 114, 1, 2, 15, 17, 26, 29, 30, 31, 32, 35, 76, 93, 105, 113, 115, 14, 16, 30, 104, 105, 114, 124, 15, 17, 26, 29, 30, 31, 35, 76, 93, 104, 105, 114, 124, 18, 46, 47, 48, 74, 110, 112, 117, 131, 4, 5, 19, 20, 21, 36, 41, 49, 57, 58, 80, 81, 94, 122, 126, 4, 19, 20, 21, 36, 41, 49, 57, 58, 80, 81, 94, 122, 4, 19, 20, 21, 36, 41, 49, 57, 58, 80, 81, 94, 122, 22, 67, 68, 78, 79, 23, 28, 65, 66, 75, 132, 13, 24, 38, 39, 43, 44, 51, 52, 53, 54, 55, 59, 116, 121, 7, 13, 25, 27, 59, 60, 61, 62, 63, 64, 116, 123, 1, 2, 15, 17, 26, 29, 31, 32, 35, 76, 93, 105, 113, 115, 7, 25, 27, 45, 56, 61, 62, 63, 64, 65, 66, 123, 132, 23, 28, 66, 75, 1, 15, 17, 26, 29, 30, 31, 35, 76, 93, 105, 115, 124, 15, 16, 17, 29, 30, 35, 93, 104, 105, 114, 124, 1, 2, 15, 17, 26, 29, 31, 32, 35, 76, 93, 113, 115, 1, 2, 15, 26, 31, 32, 33, 76, 77, 95, 113, 115, 127, 1, 2, 32, 33, 40, 76, 77, 95, 113, 115, 117, 127, 3, 34, 101, 108, 111, 15, 17, 26, 29, 30, 31, 35, 93, 104, 105, 114, 124, 4, 5, 19, 20, 21, 36, 41, 49, 57, 58, 80, 81, 94, 122, 126, 5, 6, 37, 41, 49, 106, 120, 126, 128, 129, 130, 13, 24, 38, 39, 43, 44, 51, 52, 53, 54, 55, 59, 116, 121, 13, 24, 38, 39, 43, 44, 51, 52, 53, 54, 55, 59, 116, 121, 33, 40, 47, 48, 77, 95, 110, 112, 117, 127, 131, 4, 5, 19, 20, 21, 36, 37, 41, 49, 57, 58, 81, 94, 122, 126, 6, 8, 42, 44, 50, 51, 52, 106, 121, 128, 130, 13, 24, 38, 39, 43, 51, 52, 53, 54, 55, 59, 60, 116, 8, 24, 38, 39, 42, 44, 50, 51, 52, 121, 27, 45, 56, 61, 62, 63, 64, 65, 66, 132, 18, 46, 47, 48, 74, 110, 112, 117, 131, 18, 40, 46, 47, 48, 74, 77, 110, 112, 117, 127, 131, 18, 40, 46, 47, 48, 74, 110, 112, 117, 131, 4, 5, 19, 20, 21, 36, 37, 41, 49, 57, 58, 81, 94, 122, 126, 6, 8, 42, 44, 50, 51, 52, 106, 121, 128, 130, 8, 24, 38, 39, 42, 43, 44, 50, 51, 52, 53, 54, 55, 121, 8, 24, 38, 39, 42, 43, 44, 50, 51, 52, 53, 54, 55, 121, 13, 24, 38, 39, 43, 51, 52, 53, 54, 55, 59, 60, 116, 13, 24, 38, 39, 43, 51, 52, 53, 54, 55, 59, 60, 116, 7, 13, 24, 38, 39, 43, 51, 52, 53, 54, 55, 59, 60, 116, 27, 45, 56, 61, 62, 63, 64, 65, 66, 132, 19, 20, 21, 36, 41, 49, 57, 58, 80, 81, 94, 122, 4, 5, 19, 20, 21, 36, 41, 49, 57, 58, 80, 81, 94, 122, 126, 7, 13, 24, 25, 38, 39, 43, 53, 54, 55, 59, 60, 61, 116, 123, 7, 13, 25, 43, 53, 54, 55, 59, 60, 61, 63, 116, 123, 7, 25, 27, 45, 56, 59, 60, 61, 62, 63, 64, 123, 7, 25, 27, 45, 56, 61, 62, 63, 64, 65, 123, 132, 7, 25, 27, 45, 56, 60, 61, 62, 63, 64, 65, 123, 132, 25, 27, 45, 56, 61, 62, 63, 64, 65, 66, 123, 132, 23, 27, 45, 56, 62, 63, 64, 65, 66, 132, 23, 27, 28, 45, 56, 64, 65, 66, 75, 132, 22, 67, 68, 78, 79, 22, 67, 68, 78, 79, 0, 10, 69, 70, 82, 83, 84, 85, 87, 88, 89, 90, 118, 0, 69, 70, 82, 83, 84, 85, 118, 0, 71, 72, 91, 109, 71, 72, 91, 109, 73, 18, 46, 47, 48, 74, 110, 112, 117, 131, 23, 28, 66, 75, 1, 2, 15, 17, 26, 29, 31, 32, 33, 76, 93, 113, 115, 2, 32, 33, 40, 47, 77, 95, 110, 112, 113, 117, 127, 131, 22, 67, 68, 78, 79, 119, 22, 67, 68, 78, 79, 119, 4, 19, 20, 21, 36, 57, 58, 80, 81, 94, 122, 19, 20, 21, 36, 41, 49, 57, 58, 80, 81, 94, 122, 9, 10, 69, 70, 82, 83, 84, 85, 86, 87, 88, 89, 90, 118, 10, 69, 70, 82, 83, 84, 85, 86, 87, 88, 89, 90, 118, 0, 10, 69, 70, 82, 83, 84, 85, 87, 88, 89, 90, 118, 0, 69, 70, 82, 83, 84, 85, 88, 89, 90, 118, 9, 10, 82, 83, 86, 87, 88, 89, 90, 119, 9, 10, 69, 82, 83, 84, 86, 87, 88, 89, 90, 118, 119, 9, 10, 69, 82, 83, 84, 85, 86, 87, 88, 89, 90, 118, 119, 9, 10, 69, 82, 83, 84, 85, 86, 87, 88, 89, 90, 118, 119, 9, 10, 69, 82, 83, 84, 85, 86, 87, 88, 89, 90, 118, 119, 71, 72, 91, 109, 92, 96, 1, 15, 17, 26, 29, 30, 31, 35, 76, 93, 105, 115, 124, 4, 5, 19, 20, 21, 36, 41, 49, 57, 58, 80, 81, 94, 122, 126, 1, 2, 32, 33, 40, 77, 95, 113, 115, 117, 127, 92, 96, 97, 99, 98, 100, 101, 103, 107, 97, 99, 3, 98, 100, 101, 103, 107, 111, 3, 34, 98, 100, 101, 103, 111, 102, 3, 98, 100, 101, 103, 111, 14, 16, 17, 30, 35, 104, 105, 114, 124, 15, 16, 17, 26, 29, 30, 35, 93, 104, 105, 114, 124, 5, 6, 8, 37, 42, 50, 106, 120, 126, 128, 129, 130, 98, 100, 107, 34, 108, 71, 72, 91, 109, 18, 40, 46, 47, 48, 74, 77, 110, 112, 117, 127, 131, 3, 34, 100, 101, 103, 111, 18, 40, 46, 47, 48, 74, 77, 110, 112, 117, 127, 131, 1, 2, 15, 26, 31, 32, 33, 76, 77, 95, 113, 115, 127, 14, 16, 17, 30, 35, 104, 105, 114, 124, 1, 2, 15, 26, 29, 31, 32, 33, 76, 93, 95, 113, 115, 7, 13, 24, 25, 38, 39, 43, 53, 54, 55, 59, 60, 116, 123, 18, 33, 40, 46, 47, 48, 74, 77, 95, 110, 112, 117, 127, 131, 0, 10, 69, 70, 82, 83, 84, 85, 87, 88, 89, 90, 118, 9, 10, 78, 79, 86, 87, 88, 89, 90, 119, 5, 6, 8, 37, 106, 120, 126, 128, 129, 130, 8, 24, 38, 39, 42, 44, 50, 51, 52, 121, 4, 5, 19, 20, 21, 36, 41, 49, 57, 58, 80, 81, 94, 122, 126, 7, 13, 25, 27, 59, 60, 61, 62, 63, 64, 116, 123, 16, 17, 29, 30, 35, 93, 104, 105, 114, 124, 11, 12, 125, 4, 5, 6, 19, 36, 37, 41, 49, 58, 94, 106, 120, 122, 126, 128, 129, 2, 32, 33, 40, 47, 77, 95, 110, 112, 113, 117, 127, 131, 5, 6, 8, 37, 42, 50, 106, 120, 126, 128, 129, 130, 5, 6, 8, 37, 106, 120, 126, 128, 129, 130, 6, 8, 37, 42, 50, 106, 120, 128, 129, 130, 18, 40, 46, 47, 48, 74, 77, 110, 112, 117, 127, 131, 23, 27, 45, 56, 62, 63, 64, 65, 66, 132], "data": [[1.0, 19, 1.0], [0.017642352174603405, 2, 1.0], [0.0009446033937638271, 1, 1.0], [0.08277075475800937, 6, 1.0], [0.013307856435823358, 5, 1.0], [0.02048823987064204, 5, 1.0], [0.3552252083321638, 5, 1.0], [1.0, 19, 1.0], [0.9986026416952778, 18, 1.0], [0.1445298348907223, 9, 1.0], [0.5868769830784419, 11, 1.0], [0.025756308584340946, 9, 1.0], [0.0040560453745478895, 7, 1.0], [0.003906443245593581, 7, 1.0], [0.004074370205000804, 7, 1.0], [0.18854167466607244, 4, 1.0], [0.05158016348280211, 3, 1.0], [0.0249580897633671, 2, 1.0], [0.35743895008639903, 8, 1.0], [0.14679400569121856, 4, 1.0], [0.9986026416952778, 18, 1.0], [1.0, 21, 1.0], [0.14755098296479993, 11, 1.0], [0.5925060330309052, 11, 1.0], [0.0044613856788051475, 7, 1.0], [0.004214858139419512, 7, 1.0], [0.004437786721181994, 8, 1.0], [0.17288892178590573, 5, 1.0], [0.011729215384390156, 9, 1.0], [0.03665356126969644, 3, 1.0], [0.3672919344392699, 9, 1.0], [0.14717292780689065, 4, 1.0], [0.015614695013710414, 5, 1.0], [1.0, 18, 1.0], [0.23327295982929577, 4, 1.0], [0.018090641412785408, 3, 1.0], [0.0018581951072652678, 4, 1.0], [0.17100084794478923, 6, 1.0], [7.43709014316635e-05, 1, 1.0], [1.0, 17, 1.0], [0.999244339007754, 15, 1.0], [0.5312352922505524, 11, 1.0], [0.9186399654499129, 4, 1.0], [0.2945983069680656, 12, 1.0], [0.13192560721206203, 11, 1.0], [0.2878214539070866, 5, 1.0], [0.28124148988647596, 5, 1.0], [0.015101187047597685, 4, 1.0], [0.026390039441458263, 2, 1.0], [0.01557473042820136, 4, 1.0], [0.0028730971640638244, 4, 1.0], [0.013960480414345186, 7, 1.0], [0.999244339007754, 15, 1.0], [1.0, 16, 1.0], [0.9847989935901144, 12, 1.0], [0.5295224031541315, 10, 1.0], [0.1277833811636027, 9, 1.0], [0.10967668301863139, 9, 1.0], [0.28794149689581733, 4, 1.0], [0.2811593915603332, 4, 1.0], [0.015015806930441787, 4, 1.0], [0.015384055298390474, 3, 1.0], [0.018044872698078026, 3, 1.0], [0.017605187944996825, 5, 1.0], [0.0031611093785701995, 3, 1.0], [0.012898053940131163, 5, 1.0], [0.13815332243425266, 5, 1.0], [0.033368714192638226, 6, 1.0], [0.9847989935901144, 12, 1.0], [1.0, 25, 1.0], [0.6450782692749301, 10, 1.0], [0.015547318655360527, 12, 1.0], [0.41306242487812384, 4, 1.0], [0.3887004422661363, 4, 1.0], [0.0033361663106777004, 2, 1.0], [0.03771059844142974, 10, 1.0], [0.02934740784150951, 10, 1.0], [0.1454824342075702, 12, 1.0], [0.029776983139679143, 8, 1.0], [0.37715574987564204, 6, 1.0], [1.0, 23, 1.0], [0.004645140805042971, 5, 1.0], [0.17894390900712237, 8, 1.0], [0.08799907245321162, 11, 1.0], [0.3002949227475043, 6, 1.0], [0.0028274856691845, 3, 1.0], [0.0032257947589937447, 5, 1.0], [0.014447988432038542, 5, 1.0], [0.011773880833716015, 2, 1.0], [0.00033561713645455476, 2, 1.0], [0.09855408362143804, 7, 1.0], [0.0031530335453573023, 5, 1.0], [0.6450782692749301, 10, 1.0], [1.0, 21, 1.0], [0.23942856078097355, 4, 1.0], [0.008685974081245388, 5, 1.0], [0.22560001777288188, 4, 1.0], [0.23686669034029642, 4, 1.0], [0.17110498040406918, 5, 1.0], [0.0006979809313684139, 1, 1.0], [0.0199526861632665, 6, 1.0], [0.009891399661635792, 3, 1.0], [0.09634874816811735, 6, 1.0], [0.014386598516398983, 7, 1.0], [0.21925449641312258, 4, 1.0], [1.0, 16, 1.0], [0.993736722776802, 15, 1.0], [0.00065016281773729, 3, 1.0], [0.0014074834045797531, 3, 1.0], [0.00333326700122583, 3, 1.0], [0.025279306695409582, 5, 1.0], [0.023884063955340557, 4, 1.0], [0.6747868108539401, 5, 1.0], [0.00450545517011244, 3, 1.0], [0.993736722776802, 15, 1.0], [1.0, 18, 1.0], [0.02458314816208026, 4, 1.0], [0.00098786694996189, 3, 1.0], [0.0008305408805343511, 1, 1.0], [0.013666755131361279, 5, 1.0], [0.0012147502411133176, 3, 1.0], [0.0033085084573642584, 4, 1.0], [0.024748289967258894, 4, 1.0], [0.0226516274601869, 4, 1.0], [0.6903461661428117, 6, 1.0], [0.3665488117929152, 5, 1.0], [0.004185012420602405, 3, 1.0], [1.0, 22, 1.0], [0.9915108630016113, 13, 1.0], [0.15478920576000488, 8, 1.0], [0.9915108630016113, 13, 1.0], [1.0, 22, 1.0], [0.1525091787681603, 8, 1.0], [0.004645140805042971, 5, 1.0], [1.0, 68, 1.0], [0.0023112478439226585, 9, 1.0], [0.02382106801521388, 16, 1.0], [0.03920076728257286, 16, 1.0], [0.007736709154385898, 14, 1.0], [0.02119010406585201, 14, 1.0], [0.023438213708327833, 13, 1.0], [0.023265795194881048, 14, 1.0], [0.014098585876999557, 11, 1.0], [0.04934047320183947, 20, 1.0], [0.04788734177161287, 19, 1.0], [0.01930729675327458, 6, 1.0], [0.07421964444934627, 14, 1.0], [1.0, 26, 1.0], [0.1058484605998877, 10, 1.0], [0.18446285872719045, 14, 1.0], [0.25040675448424793, 15, 1.0], [0.1445298348907223, 9, 1.0], [0.14755098296479993, 11, 1.0], [1.0, 25, 1.0], [0.06223369620116874, 13, 1.0], [0.09092098925226402, 10, 1.0], [0.013453712169865448, 7, 1.0], [0.017903426513589987, 8, 1.0], [0.017187083521516617, 7, 1.0], [0.015172347381267185, 6, 1.0], [0.054519283300435484, 8, 1.0], [0.01381970888255332, 4, 1.0], [0.2477759579210914, 14, 1.0], [0.48371376407051103, 12, 1.0], [0.1788784937741369, 11, 1.0], [0.041172714575288615, 9, 1.0], [0.1058484605998877, 10, 1.0], [1.0, 85, 1.0], [0.01881536894884389, 15, 1.0], [0.08382401811265167, 14, 1.0], [0.02708685937828789, 11, 1.0], [0.18620164932904962, 21, 1.0], [0.02777631464351049, 12, 1.0], [0.06223369620116874, 13, 1.0], [1.0, 94, 1.0], [0.35369979992931005, 23, 1.0], [0.02383285717768905, 15, 1.0], [0.01784293562133657, 14, 1.0], [0.02214121850141897, 14, 1.0], [0.27356934289577106, 14, 1.0], [0.059272428452320815, 10, 1.0], [0.06292324104880966, 10, 1.0], [0.16776493632924533, 22, 1.0], [0.07507697296411825, 18, 1.0], [0.3232646203453778, 26, 1.0], [0.1447639137740579, 24, 1.0], [1.0, 27, 1.0], [0.27365957478255404, 9, 1.0], [0.3602592937794037, 7, 1.0], [0.35308505473746565, 6, 1.0], [0.011692058383626873, 10, 1.0], [0.07649575347868741, 3, 1.0], [0.24335587332897815, 15, 1.0], [8.028401343484318e-05, 1, 1.0], [0.13338495790962168, 9, 1.0], [0.5312352922505524, 11, 1.0], [0.5295224031541315, 10, 1.0], [1.0, 93, 1.0], [0.5316006961575064, 15, 1.0], [0.27219283536375444, 44, 1.0], [0.5937654336953779, 34, 1.0], [0.7859341372467717, 35, 1.0], [0.7699320661691951, 35, 1.0], [0.06339939899031392, 32, 1.0], [0.053459081049366065, 31, 1.0], [0.06755274982684056, 26, 1.0], [0.0502283424577588, 22, 1.0], [0.05929973078459802, 20, 1.0], [0.07809000356411269, 24, 1.0], [0.048383174738395124, 26, 1.0], [0.9186399654499129, 4, 1.0], [0.5316006961575064, 15, 1.0], [1.0, 29, 1.0], [0.3949432853852707, 29, 1.0], [0.1443069434133673, 6, 1.0], [0.29620532415304496, 9, 1.0], [0.2916167950451527, 9, 1.0], [0.0307407811272658, 15, 1.0], [0.04494239619328865, 16, 1.0], [0.06209612068446578, 14, 1.0], [0.04361568181610059, 13, 1.0], [0.058478601105662206, 14, 1.0], [0.011339523303273511, 11, 1.0], [0.2945983069680656, 12, 1.0], [0.27219283536375444, 44, 1.0], [0.3949432853852707, 29, 1.0], [1.0, 118, 1.0], [0.06020171436598498, 17, 1.0], [0.13082398860127886, 22, 1.0], [0.1332560377624499, 24, 1.0], [0.11964853464461964, 35, 1.0], [0.12438736249606254, 45, 1.0], [0.11637118450556809, 36, 1.0], [0.11085449954893535, 31, 1.0], [0.1734146037163809, 32, 1.0], [0.1816760057075885, 45, 1.0], [1.0, 40, 1.0], [0.04130662680632251, 14, 1.0], [0.026580034079105513, 10, 1.0], [0.01366540072486956, 11, 1.0], [0.016877097435096692, 13, 1.0], [1.0, 16, 1.0], [0.0002636890185495705, 1, 1.0], [0.014483233043424077, 6, 1.0], [0.015919481068194855, 7, 1.0], [0.003251500806254782, 4, 1.0], [0.02253416942501213, 12, 1.0], [0.0023112478439226585, 9, 1.0], [1.0, 51, 1.0], [0.0033080163536706466, 10, 1.0], [0.8854397376846506, 26, 1.0], [0.6591285708613703, 26, 1.0], [0.008124136270310124, 23, 1.0], [0.8250138329234121, 19, 1.0], [0.7133491853963896, 27, 1.0], [0.6816660908270994, 24, 1.0], [0.7119084401327146, 28, 1.0], [0.7237277563518543, 20, 1.0], [0.02436127707483733, 14, 1.0], [0.012601342971875087, 4, 1.0], [0.006960905030119419, 5, 1.0], [0.17894390900712237, 8, 1.0], [0.02382106801521388, 16, 1.0], [1.0, 111, 1.0], [0.7538360184817581, 78, 1.0], [0.005493208947647047, 14, 1.0], [0.014112829910132234, 24, 1.0], [0.004557285313306411, 15, 1.0], [0.0022052748511706935, 5, 1.0], [0.0005540931847646157, 3, 1.0], [0.017196772006229672, 16, 1.0], [0.006555245653097176, 9, 1.0], [0.0072896351039373666, 8, 1.0], [0.5868769830784419, 11, 1.0], [0.5925060330309052, 11, 1.0], [0.09092098925226402, 10, 1.0], [0.35369979992931005, 23, 1.0], [1.0, 54, 1.0], [0.03502551848936893, 26, 1.0], [0.03143974936160051, 26, 1.0], [0.030346620426299417, 24, 1.0], [0.7565624237230871, 21, 1.0], [0.0005345098382082093, 3, 1.0], [0.03107906962135974, 6, 1.0], [0.07453985076192766, 6, 1.0], [0.4336749690456763, 17, 1.0], [0.10695917856200925, 11, 1.0], [0.08799907245321162, 11, 1.0], [0.7538360184817581, 78, 1.0], [1.0, 189, 1.0], [0.7762321000436675, 81, 1.0], [0.8232183147075363, 78, 1.0], [0.022950896435504166, 16, 1.0], [0.010806083142702648, 7, 1.0], [0.08301343603799081, 15, 1.0], [0.08664795854058437, 34, 1.0], [0.15168264054773595, 33, 1.0], [0.13945808832221032, 31, 1.0], [0.02223307394055662, 14, 1.0], [0.018822784115202575, 20, 1.0], [0.0002636890185495705, 1, 1.0], [1.0, 86, 1.0], [0.009710261274754139, 11, 1.0], [0.0002387552180500156, 1, 1.0], [0.025756308584340946, 9, 1.0], [0.013453712169865448, 7, 1.0], [0.02383285717768905, 15, 1.0], [0.03502551848936893, 26, 1.0], [1.0, 69, 1.0], [0.984698070282821, 58, 1.0], [0.9886021879705202, 60, 1.0], [0.019514565001842007, 10, 1.0], [0.03142768080238831, 14, 1.0], [0.0173020369853737, 5, 1.0], [0.05082878478630345, 16, 1.0], [0.01753967196080051, 10, 1.0], [0.03147233467542128, 17, 1.0], [0.017903426513589987, 8, 1.0], [0.01881536894884389, 15, 1.0], [0.01784293562133657, 14, 1.0], [0.984698070282821, 58, 1.0], [1.0, 62, 1.0], [0.020171415845380576, 11, 1.0], [0.03466729083157842, 6, 1.0], [0.006037383025982519, 13, 1.0], [0.016454199475441064, 10, 1.0], [0.035074571463010594, 22, 1.0], [0.03668676267612972, 14, 1.0], [0.0040560453745478895, 7, 1.0], [0.0044613856788051475, 7, 1.0], [0.017187083521516617, 7, 1.0], [0.02214121850141897, 14, 1.0], [0.03143974936160051, 26, 1.0], [0.9886021879705202, 60, 1.0], [1.0, 67, 1.0], [0.9978212858801224, 60, 1.0], [0.021504845741304412, 11, 1.0], [0.056797906419662585, 15, 1.0], [0.03682875300421143, 8, 1.0], [0.06265728971856421, 21, 1.0], [0.03325871888777559, 7, 1.0], [0.003906443245593581, 7, 1.0], [0.004214858139419512, 7, 1.0], [0.015172347381267185, 6, 1.0], [0.030346620426299417, 24, 1.0], [0.9978212858801224, 60, 1.0], [1.0, 64, 1.0], [0.9910499284084959, 59, 1.0], [0.044746056923475844, 12, 1.0], [0.030948432845601566, 25, 1.0], [0.001941275381174976, 4, 1.0], [0.06205012462019137, 20, 1.0], [0.03188771334915262, 6, 1.0], [0.5621299506007804, 15, 1.0], [0.004074370205000804, 7, 1.0], [0.004437786721181994, 8, 1.0], [0.9910499284084959, 59, 1.0], [1.0, 66, 1.0], [0.021550094532135924, 22, 1.0], [0.05151611135327291, 15, 1.0], [0.035004441047240514, 29, 1.0], [0.010344300841159858, 5, 1.0], [0.06608683529125044, 23, 1.0], [0.03356777459879733, 6, 1.0], [0.02867982324862655, 15, 1.0], [0.5899393930827314, 16, 1.0], [0.23327295982929577, 4, 1.0], [1.0, 52, 1.0], [0.001443291704977514, 3, 1.0], [0.029994220764730434, 3, 1.0], [0.012660451707081055, 4, 1.0], [0.054519283300435484, 8, 1.0], [0.27356934289577106, 14, 1.0], [0.7565624237230871, 21, 1.0], [0.019514565001842007, 10, 1.0], [0.020171415845380576, 11, 1.0], [0.021504845741304412, 11, 1.0], [1.0, 50, 1.0], [0.019137569659486132, 4, 1.0], [0.12310449270833164, 3, 1.0], [0.04247320327087129, 3, 1.0], [0.23639085132678864, 10, 1.0], [0.020961417223860423, 6, 1.0], [0.13192560721206203, 11, 1.0], [0.1277833811636027, 9, 1.0], [0.5937654336953779, 34, 1.0], [0.1443069434133673, 6, 1.0], [0.06020171436598498, 17, 1.0], [1.0, 53, 1.0], [0.7903786061258159, 39, 1.0], [0.8104262452780544, 40, 1.0], [0.02239784287413009, 17, 1.0], [0.034017573764412674, 19, 1.0], [0.024085660807697258, 16, 1.0], [0.015657616614196516, 13, 1.0], [0.00841825717544142, 7, 1.0], [0.015161639879948667, 10, 1.0], [0.015570817504218529, 16, 1.0], [0.10967668301863139, 9, 1.0], [0.015547318655360527, 12, 1.0], [1.0, 45, 1.0], [0.005752062616506403, 10, 1.0], [0.006174713236597733, 9, 1.0], [0.003428531700330732, 5, 1.0], [0.18674526620681262, 19, 1.0], [0.029506747379838084, 20, 1.0], [0.0908731699433544, 18, 1.0], [0.0174029922991385, 14, 1.0], [0.2897578505717055, 5, 1.0], [0.03920076728257286, 16, 1.0], [0.0033080163536706466, 10, 1.0], [1.0, 66, 1.0], [0.013968536844142218, 19, 1.0], [0.0017487167515047356, 8, 1.0], [0.058441097752361636, 33, 1.0], [0.007992978084273603, 9, 1.0], [0.0018656289869292395, 8, 1.0], [0.002804239771171764, 14, 1.0], [0.0018488266362267551, 8, 1.0], [0.0012057167197464028, 4, 1.0], [0.006995819134297914, 12, 1.0], [0.029860582213904648, 7, 1.0], [0.02609320380391454, 11, 1.0], [0.007736709154385898, 14, 1.0], [0.8854397376846506, 26, 1.0], [0.013968536844142218, 19, 1.0], [1.0, 66, 1.0], [0.6319008182271809, 29, 1.0], [0.03289846641726079, 27, 1.0], [0.7757076260566294, 24, 1.0], [0.675848120932871, 29, 1.0], [0.6416891018867037, 30, 1.0], [0.6744802029764249, 30, 1.0], [0.6871617846313315, 21, 1.0], [0.01315026074755831, 19, 1.0], [0.022467923809336553, 11, 1.0], [0.016208790779615442, 12, 1.0], [0.021550094532135924, 22, 1.0], [1.0, 40, 1.0], [0.9678205079738225, 39, 1.0], [0.9659580565475268, 33, 1.0], [0.005284574964005949, 11, 1.0], [0.016877388791469286, 2, 1.0], [0.10934670677925733, 7, 1.0], [0.36357868924059067, 30, 1.0], [0.070136176338212, 10, 1.0], [0.009549214615669823, 6, 1.0], [0.13394438395989552, 14, 1.0], [0.2878214539070866, 5, 1.0], [0.28794149689581733, 4, 1.0], [0.7859341372467717, 35, 1.0], [0.29620532415304496, 9, 1.0], [0.13082398860127886, 22, 1.0], [0.7903786061258159, 39, 1.0], [0.005752062616506403, 10, 1.0], [1.0, 81, 1.0], [0.9913635917494986, 78, 1.0], [0.018366757325745404, 20, 1.0], [0.032687952094613046, 13, 1.0], [0.023874303872326277, 15, 1.0], [0.0075540157492461546, 7, 1.0], [0.02217259430184349, 14, 1.0], [0.01039090462946715, 18, 1.0], [0.41306242487812384, 4, 1.0], [0.23942856078097355, 4, 1.0], [1.0, 58, 1.0], [0.11065033867726898, 49, 1.0], [0.9950811838720558, 51, 1.0], [0.9991964984489495, 55, 1.0], [0.9584655899430885, 49, 1.0], [0.015661339280819645, 12, 1.0], [0.008593336194298813, 10, 1.0], [0.0714806286065652, 14, 1.0], [0.18214368073680545, 10, 1.0], [0.02119010406585201, 14, 1.0], [0.6591285708613703, 26, 1.0], [0.0017487167515047356, 8, 1.0], [0.6319008182271809, 29, 1.0], [1.0, 94, 1.0], [0.9377299993674836, 50, 1.0], [0.9885808009730557, 79, 1.0], [0.9878305046532654, 74, 1.0], [0.9874633076072687, 82, 1.0], [0.9715710573249371, 58, 1.0], [0.006221478151224753, 12, 1.0], [0.024007848666949303, 23, 1.0], [0.02178377121920139, 9, 1.0], [0.008685974081245388, 5, 1.0], [0.008124136270310124, 23, 1.0], [0.058441097752361636, 33, 1.0], [0.03289846641726079, 27, 1.0], [0.11065033867726898, 49, 1.0], [1.0, 118, 1.0], [0.10641743096496474, 47, 1.0], [0.1123032690548597, 51, 1.0], [0.9703391564054669, 90, 1.0], [0.023811266027708947, 11, 1.0], [0.7762321000436675, 81, 1.0], [1.0, 122, 1.0], [0.9681875410428952, 100, 1.0], [0.004054156276008397, 9, 1.0], [0.0018004030491434741, 4, 1.0], [0.00047726986450198617, 2, 1.0], [0.026993520456858683, 11, 1.0], [0.04009685285038748, 27, 1.0], [0.03476553865786025, 23, 1.0], [0.007606153593747367, 13, 1.0], [0.27365957478255404, 9, 1.0], [1.0, 70, 1.0], [0.9276552233321784, 55, 1.0], [0.950591177414714, 51, 1.0], [0.05384502800115582, 22, 1.0], [0.07744210513214644, 12, 1.0], [0.25373765667391907, 44, 1.0], [0.02841561831015399, 15, 1.0], [0.08015473107805055, 15, 1.0], [0.3602592937794037, 7, 1.0], [0.9678205079738225, 39, 1.0], [0.9276552233321784, 55, 1.0], [1.0, 61, 1.0], [0.9932070860900958, 47, 1.0], [0.041402556401631485, 18, 1.0], [0.01666503018901372, 17, 1.0], [0.08164760377043674, 12, 1.0], [0.31221569137002136, 40, 1.0], [0.02770460784448742, 13, 1.0], [0.013182084190193821, 10, 1.0], [0.1041070691955264, 16, 1.0], [0.35308505473746565, 6, 1.0], [0.9659580565475268, 33, 1.0], [0.950591177414714, 51, 1.0], [0.9932070860900958, 47, 1.0], [0.9999999999999996, 51, 1.0], [0.04214785070127821, 15, 1.0], [0.08213806003660652, 11, 1.0], [0.300648279679149, 33, 1.0], [0.02602297366519658, 12, 1.0], [0.0982258184690084, 14, 1.0], [0.28124148988647596, 5, 1.0], [0.2811593915603332, 4, 1.0], [0.7699320661691951, 35, 1.0], [0.2916167950451527, 9, 1.0], [0.1332560377624499, 24, 1.0], [0.8104262452780544, 40, 1.0], [0.006174713236597733, 9, 1.0], [0.9913635917494986, 78, 1.0], [0.9999999999999976, 89, 1.0], [0.024344787530874983, 23, 1.0], [0.034752990047218595, 15, 1.0], [0.027241140873484795, 17, 1.0], [0.00803921935627544, 7, 1.0], [0.03016187459010991, 15, 1.0], [0.012832752777152854, 19, 1.0], [0.3887004422661363, 4, 1.0], [0.22560001777288188, 4, 1.0], [0.9950811838720558, 51, 1.0], [0.10641743096496474, 47, 1.0], [0.9999999999999983, 58, 1.0], [0.995485213992648, 51, 1.0], [0.9708775713216333, 49, 1.0], [0.016558660612057043, 12, 1.0], [0.008533646456059025, 8, 1.0], [0.0685535992926502, 14, 1.0], [0.17367471503469017, 10, 1.0], [0.23686669034029642, 4, 1.0], [0.8250138329234121, 19, 1.0], [0.007992978084273603, 9, 1.0], [0.7757076260566294, 24, 1.0], [0.9991964984489495, 55, 1.0], [0.9377299993674836, 50, 1.0], [0.1123032690548597, 51, 1.0], [0.995485213992648, 51, 1.0], [0.9999999999999986, 59, 1.0], [0.9607304782702775, 50, 1.0], [0.9512853726115377, 52, 1.0], [0.9599685137304669, 50, 1.0], [0.9636819295227387, 44, 1.0], [0.00845152655554565, 10, 1.0], [0.17110498040406918, 5, 1.0], [0.7133491853963896, 27, 1.0], [0.0018656289869292395, 8, 1.0], [0.675848120932871, 29, 1.0], [0.9584655899430885, 49, 1.0], [0.9885808009730557, 79, 1.0], [0.9703391564054669, 90, 1.0], [0.9708775713216333, 49, 1.0], [0.9607304782702775, 50, 1.0], [0.9999999999999971, 92, 1.0], [0.9936797461684467, 77, 1.0], [0.9995496801853593, 90, 1.0], [0.9896952409956317, 62, 1.0], [0.010173436531955859, 10, 1.0], [0.023438213708327833, 13, 1.0], [0.6816660908270994, 24, 1.0], [0.002804239771171764, 14, 1.0], [0.6416891018867037, 30, 1.0], [0.9878305046532654, 74, 1.0], [0.9512853726115377, 52, 1.0], [0.9936797461684467, 77, 1.0], [1.0, 104, 1.0], [0.9938122253124307, 81, 1.0], [0.9816583046550987, 57, 1.0], [0.002155252072661202, 9, 1.0], [0.021201753022943748, 21, 1.0], [0.030924021184696854, 7, 1.0], [0.023265795194881048, 14, 1.0], [0.7119084401327146, 28, 1.0], [0.0018488266362267551, 8, 1.0], [0.6744802029764249, 30, 1.0], [0.9874633076072687, 82, 1.0], [0.9599685137304669, 50, 1.0], [0.9995496801853593, 90, 1.0], [0.9938122253124307, 81, 1.0], [0.9999999999999983, 97, 1.0], [0.9908634722521045, 64, 1.0], [0.005724426677322558, 12, 1.0], [0.02741115858224091, 22, 1.0], [0.02074737661944068, 7, 1.0], [0.3002949227475043, 6, 1.0], [0.014098585876999557, 11, 1.0], [0.7237277563518543, 20, 1.0], [0.0012057167197464028, 4, 1.0], [0.6871617846313315, 21, 1.0], [0.9715710573249371, 58, 1.0], [0.9636819295227387, 44, 1.0], [0.9896952409956317, 62, 1.0], [0.9816583046550987, 57, 1.0], [0.9908634722521045, 64, 1.0], [1.0, 64, 1.0], [0.001898775954386236, 6, 1.0], [0.020545440742916844, 18, 1.0], [0.015137851517581277, 4, 1.0], [0.8232183147075363, 78, 1.0], [0.9681875410428952, 100, 1.0], [1.0, 111, 1.0], [0.003707052859076907, 10, 1.0], [0.0015761533863692587, 3, 1.0], [0.00042608586641743534, 2, 1.0], [0.01866234120365662, 10, 1.0], [0.034449806826826634, 25, 1.0], [0.029764143203075126, 22, 1.0], [0.0067533077336432434, 11, 1.0], [0.06339939899031392, 32, 1.0], [0.0307407811272658, 15, 1.0], [0.11964853464461964, 35, 1.0], [0.02239784287413009, 17, 1.0], [0.018366757325745404, 20, 1.0], [0.024344787530874983, 23, 1.0], [1.0, 55, 1.0], [0.9936253388941699, 38, 1.0], [0.9557055487317155, 31, 1.0], [0.9498202226275584, 32, 1.0], [0.1564894305208844, 19, 1.0], [0.05429349969259654, 20, 1.0], [0.015101187047597685, 4, 1.0], [0.015015806930441787, 4, 1.0], [0.053459081049366065, 31, 1.0], [0.04494239619328865, 16, 1.0], [0.12438736249606254, 45, 1.0], [0.034017573764412674, 19, 1.0], [0.032687952094613046, 13, 1.0], [0.034752990047218595, 15, 1.0], [0.9936253388941699, 38, 1.0], [1.0, 64, 1.0], [0.9525067949404622, 32, 1.0], [0.9638486883596731, 36, 1.0], [0.15225657933969647, 19, 1.0], [0.21156692241257447, 22, 1.0], [0.0372296294007929, 21, 1.0], [0.0028274856691845, 3, 1.0], [0.04934047320183947, 20, 1.0], [0.02436127707483733, 14, 1.0], [0.005493208947647047, 14, 1.0], [0.006995819134297914, 12, 1.0], [0.01315026074755831, 19, 1.0], [0.006221478151224753, 12, 1.0], [0.002155252072661202, 9, 1.0], [0.005724426677322558, 12, 1.0], [0.001898775954386236, 6, 1.0], [1.0, 74, 1.0], [0.9843385504817003, 47, 1.0], [0.04296543257309321, 22, 1.0], [0.036400620129439024, 14, 1.0], [0.02257124600169508, 16, 1.0], [0.0032257947589937447, 5, 1.0], [0.04788734177161287, 19, 1.0], [0.014112829910132234, 24, 1.0], [0.024007848666949303, 23, 1.0], [0.021201753022943748, 21, 1.0], [0.02741115858224091, 22, 1.0], [0.020545440742916844, 18, 1.0], [0.9843385504817003, 47, 1.0], [1.0, 59, 1.0], [0.04111281340275296, 17, 1.0], [0.026362268907970568, 11, 1.0], [0.03596204563149843, 13, 1.0], [0.027963268346603974, 17, 1.0], [0.014447988432038542, 5, 1.0], [0.004557285313306411, 15, 1.0], [0.022950896435504166, 16, 1.0], [0.004054156276008397, 9, 1.0], [0.003707052859076907, 10, 1.0], [0.04296543257309321, 22, 1.0], [0.04111281340275296, 17, 1.0], [1.0, 41, 1.0], [0.953152945680509, 16, 1.0], [0.06937207392031926, 7, 1.0], [0.020195410584121175, 22, 1.0], [0.023381830669040555, 9, 1.0], [0.011773880833716015, 2, 1.0], [0.0022052748511706935, 5, 1.0], [0.010806083142702648, 7, 1.0], [0.0018004030491434741, 4, 1.0], [0.0015761533863692587, 3, 1.0], [0.953152945680509, 16, 1.0], [1.0, 22, 1.0], [0.07256558462870097, 7, 1.0], [0.027296816965806287, 11, 1.0], [0.3442988818229002, 19, 1.0], [0.026962291591070775, 11, 1.0], [0.030397959311646662, 10, 1.0], [0.00033561713645455476, 2, 1.0], [0.0005540931847646157, 3, 1.0], [0.08301343603799081, 15, 1.0], [0.00047726986450198617, 2, 1.0], [0.00042608586641743534, 2, 1.0], [0.026362268907970568, 11, 1.0], [0.06937207392031926, 7, 1.0], [0.07256558462870097, 7, 1.0], [1.0, 21, 1.0], [0.6305354444951998, 19, 1.0], [0.15415858209929084, 17, 1.0], [0.01658660054533858, 7, 1.0], [0.020386018142265136, 6, 1.0], [0.017196772006229672, 16, 1.0], [0.08664795854058437, 34, 1.0], [0.026993520456858683, 11, 1.0], [0.01866234120365662, 10, 1.0], [0.020195410584121175, 22, 1.0], [0.027296816965806287, 11, 1.0], [0.6305354444951998, 19, 1.0], [1.0, 69, 1.0], [0.16965324021999745, 32, 1.0], [0.17296009163860607, 33, 1.0], [0.010178493180153044, 13, 1.0], [0.05336186216280011, 22, 1.0], [0.014483233043424077, 6, 1.0], [0.15168264054773595, 33, 1.0], [0.04009685285038748, 27, 1.0], [0.034449806826826634, 25, 1.0], [0.3442988818229002, 19, 1.0], [0.15415858209929084, 17, 1.0], [0.16965324021999745, 32, 1.0], [1.0, 62, 1.0], [0.9929110632036607, 46, 1.0], [0.018724366773580196, 14, 1.0], [0.015919481068194855, 7, 1.0], [0.13945808832221032, 31, 1.0], [0.009710261274754139, 11, 1.0], [0.03476553865786025, 23, 1.0], [0.029764143203075126, 22, 1.0], [0.17296009163860607, 33, 1.0], [0.9929110632036607, 46, 1.0], [1.0, 55, 1.0], [0.13327256086777947, 26, 1.0], [0.016595252772073396, 11, 1.0], [0.04130662680632251, 14, 1.0], [1.0, 69, 1.0], [0.9986150817674336, 55, 1.0], [0.07280119525349119, 19, 1.0], [0.08275119748437554, 23, 1.0], [0.026580034079105513, 10, 1.0], [0.9986150817674336, 55, 1.0], [1.0, 64, 1.0], [0.08020217252332232, 18, 1.0], [0.08994677241567052, 22, 1.0], [0.017642352174603405, 2, 1.0], [0.02458314816208026, 4, 1.0], [1.0, 73, 1.0], [0.9808870289173818, 49, 1.0], [0.41137118828780067, 45, 1.0], [0.3008095309017343, 47, 1.0], [0.41078225941801816, 45, 1.0], [0.58047895745395, 58, 1.0], [0.20746844748978552, 42, 1.0], [0.10981680126015123, 39, 1.0], [0.17440138734947996, 47, 1.0], [0.012162506091619835, 5, 1.0], [0.018734295715781554, 14, 1.0], [0.0009446033937638271, 1, 1.0], [0.9808870289173818, 49, 1.0], [1.0, 61, 1.0], [0.31762683376547696, 37, 1.0], [0.19780057761386882, 34, 1.0], [0.3287788063050662, 31, 1.0], [0.5020795303600593, 46, 1.0], [0.006867644482083105, 8, 1.0], [0.08277075475800937, 6, 1.0], [1.0, 65, 1.0], [0.9690127123994975, 51, 1.0], [0.011210029449277145, 6, 1.0], [0.004730008336917505, 7, 1.0], [0.9690127123994975, 51, 1.0], [1.0, 82, 1.0], [0.012385878581423797, 5, 1.0], [0.006942101454603055, 9, 1.0], [1.0, 144, 1.0], [0.011692058383626873, 10, 1.0], [0.05384502800115582, 22, 1.0], [0.041402556401631485, 18, 1.0], [0.04214785070127821, 15, 1.0], [1.0, 93, 1.0], [0.03169451170702251, 12, 1.0], [0.08794405255543368, 50, 1.0], [0.2650019835575585, 11, 1.0], [0.04243089164102407, 20, 1.0], [0.003251500806254782, 4, 1.0], [0.0002387552180500156, 1, 1.0], [0.13327256086777947, 26, 1.0], [1.0, 41, 1.0], [0.18854167466607244, 4, 1.0], [0.17288892178590573, 5, 1.0], [0.01381970888255332, 4, 1.0], [0.059272428452320815, 10, 1.0], [0.0005345098382082093, 3, 1.0], [0.03142768080238831, 14, 1.0], [0.056797906419662585, 15, 1.0], [0.044746056923475844, 12, 1.0], [0.05151611135327291, 15, 1.0], [1.0, 26, 1.0], [0.016963016509227314, 4, 1.0], [0.05670759149719581, 9, 1.0], [0.002110988980723641, 3, 1.0], [0.011729215384390156, 9, 1.0], [0.030948432845601566, 25, 1.0], [0.035004441047240514, 29, 1.0], [0.005284574964005949, 11, 1.0], [0.01666503018901372, 17, 1.0], [1.0, 55, 1.0], [0.38595662453932644, 6, 1.0], [0.06607293940238107, 14, 1.0], [0.12101427588563274, 32, 1.0], [0.16190798316558136, 12, 1.0], [0.04484910709132881, 14, 1.0], [0.013450993184542724, 14, 1.0], [0.14167032653965456, 22, 1.0], [0.01366540072486956, 11, 1.0], [0.07280119525349119, 19, 1.0], [0.08020217252332232, 18, 1.0], [1.0, 35, 1.0], [0.9954614581922383, 31, 1.0], [0.015358419340994122, 3, 1.0], [0.016877097435096692, 13, 1.0], [0.08275119748437554, 23, 1.0], [0.08994677241567052, 22, 1.0], [0.9954614581922383, 31, 1.0], [1.0, 39, 1.0], [0.015669219882319067, 3, 1.0], [0.026390039441458263, 2, 1.0], [0.06755274982684056, 26, 1.0], [0.06209612068446578, 14, 1.0], [0.11637118450556809, 36, 1.0], [0.024085660807697258, 16, 1.0], [0.9557055487317155, 31, 1.0], [0.9525067949404622, 32, 1.0], [1.0, 51, 1.0], [0.9899774750550503, 36, 1.0], [0.12332938471009881, 15, 1.0], [0.06330592536098255, 20, 1.0], [0.0502283424577588, 22, 1.0], [0.04361568181610059, 13, 1.0], [0.11085449954893535, 31, 1.0], [0.015657616614196516, 13, 1.0], [0.023874303872326277, 15, 1.0], [0.027241140873484795, 17, 1.0], [0.9498202226275584, 32, 1.0], [0.9638486883596731, 36, 1.0], [0.9899774750550503, 36, 1.0], [1.0, 47, 1.0], [0.16815843861209662, 14, 1.0], [0.37756373251668857, 22, 1.0], [0.00065016281773729, 3, 1.0], [0.00098786694996189, 3, 1.0], [0.41137118828780067, 45, 1.0], [0.31762683376547696, 37, 1.0], [1.0, 80, 1.0], [0.7787462840761981, 52, 1.0], [0.8423955263444227, 47, 1.0], [0.7025853833606842, 57, 1.0], [0.22063409102864054, 37, 1.0], [0.26896933107176607, 47, 1.0], [0.18122394871759356, 41, 1.0], [0.2367906275388404, 53, 1.0], [0.006548389056348489, 14, 1.0], [0.030246561973608213, 13, 1.0], [0.0008305408805343511, 1, 1.0], [0.3008095309017343, 47, 1.0], [0.19780057761386882, 34, 1.0], [0.7787462840761981, 52, 1.0], [1.0, 72, 1.0], [0.9263604348492813, 48, 1.0], [0.8840103770254812, 54, 1.0], [0.527792588095445, 36, 1.0], [0.5785543775112936, 41, 1.0], [0.3058646484457189, 39, 1.0], [0.40118916166683855, 43, 1.0], [0.010128390311636343, 14, 1.0], [0.02403210736573152, 18, 1.0], [0.013307856435823358, 5, 1.0], [0.013666755131361279, 5, 1.0], [0.41078225941801816, 45, 1.0], [0.3287788063050662, 31, 1.0], [0.8423955263444227, 47, 1.0], [0.9263604348492813, 48, 1.0], [1.0, 95, 1.0], [0.8123187220976477, 57, 1.0], [0.47246664970115765, 43, 1.0], [0.24589777753618372, 50, 1.0], [0.37484636781453273, 56, 1.0], [0.021004693465069387, 23, 1.0], [0.020492348941777167, 17, 1.0], [0.02048823987064204, 5, 1.0], [0.58047895745395, 58, 1.0], [0.5020795303600593, 46, 1.0], [0.7025853833606842, 57, 1.0], [0.8840103770254812, 54, 1.0], [0.8123187220976477, 57, 1.0], [1.0, 141, 1.0], [0.3336944143498041, 62, 1.0], [0.43919438111411485, 73, 1.0], [0.024089867547528985, 25, 1.0], [0.06404960757722317, 27, 1.0], [0.0014074834045797531, 3, 1.0], [0.0012147502411133176, 3, 1.0], [0.22063409102864054, 37, 1.0], [0.527792588095445, 36, 1.0], [1.0, 66, 1.0], [0.9697064639441062, 45, 1.0], [0.8190155704233738, 40, 1.0], [0.8825782577477792, 43, 1.0], [0.041817779116916365, 11, 1.0], [0.006921994448046894, 3, 1.0], [0.00333326700122583, 3, 1.0], [0.0033085084573642584, 4, 1.0], [0.20746844748978552, 42, 1.0], [0.26896933107176607, 47, 1.0], [0.5785543775112936, 41, 1.0], [0.47246664970115765, 43, 1.0], [0.9697064639441062, 45, 1.0], [1.0, 77, 1.0], [0.752698558690688, 44, 1.0], [0.8799657507681014, 50, 1.0], [0.04033943961448869, 13, 1.0], [0.33758852564208897, 19, 1.0], [0.006361136341483223, 4, 1.0], [0.025279306695409582, 5, 1.0], [0.024748289967258894, 4, 1.0], [0.10981680126015123, 39, 1.0], [0.18122394871759356, 41, 1.0], [0.3058646484457189, 39, 1.0], [0.24589777753618372, 50, 1.0], [0.3336944143498041, 62, 1.0], [0.8190155704233738, 40, 1.0], [0.752698558690688, 44, 1.0], [1.0, 89, 1.0], [0.7897206572055734, 55, 1.0], [0.027025364671170386, 17, 1.0], [0.06257678294863371, 16, 1.0], [0.008366609047927223, 7, 1.0], [0.023884063955340557, 4, 1.0], [0.0226516274601869, 4, 1.0], [0.17440138734947996, 47, 1.0], [0.2367906275388404, 53, 1.0], [0.40118916166683855, 43, 1.0], [0.37484636781453273, 56, 1.0], [0.43919438111411485, 73, 1.0], [0.8825782577477792, 43, 1.0], [0.8799657507681014, 50, 1.0], [0.7897206572055734, 55, 1.0], [1.0, 104, 1.0], [0.020688614499061706, 16, 1.0], [0.12725954892650887, 18, 1.0], [0.005797226292131784, 4, 1.0], [0.6747868108539401, 5, 1.0], [0.6903461661428117, 6, 1.0], [0.012162506091619835, 5, 1.0], [0.006548389056348489, 14, 1.0], [0.010128390311636343, 14, 1.0], [0.021004693465069387, 23, 1.0], [0.024089867547528985, 25, 1.0], [0.041817779116916365, 11, 1.0], [0.04033943961448869, 13, 1.0], [0.027025364671170386, 17, 1.0], [0.020688614499061706, 16, 1.0], [1.0, 90, 1.0], [0.37415187845046644, 15, 1.0], [0.0005192210593685321, 3, 1.0], [0.011210029449277145, 6, 1.0], [0.012385878581423797, 5, 1.0], [1.0, 112, 1.0], [0.000664825902352412, 4, 1.0], [1.0, 29, 1.0], [0.386566378711759, 16, 1.0], [0.05158016348280211, 3, 1.0], [0.2477759579210914, 14, 1.0], [0.06292324104880966, 10, 1.0], [0.03107906962135974, 6, 1.0], [0.0173020369853737, 5, 1.0], [0.03466729083157842, 6, 1.0], [0.03682875300421143, 8, 1.0], [0.019137569659486132, 4, 1.0], [0.016963016509227314, 4, 1.0], [1.0, 20, 1.0], [0.01935922048349979, 6, 1.0], [0.041926141181042265, 6, 1.0], [0.014547506975992702, 7, 1.0], [0.01557473042820136, 4, 1.0], [0.015384055298390474, 3, 1.0], [0.05929973078459802, 20, 1.0], [0.058478601105662206, 14, 1.0], [0.1734146037163809, 32, 1.0], [0.00841825717544142, 7, 1.0], [0.0075540157492461546, 7, 1.0], [0.00803921935627544, 7, 1.0], [0.1564894305208844, 19, 1.0], [0.15225657933969647, 19, 1.0], [0.12332938471009881, 15, 1.0], [0.16815843861209662, 14, 1.0], [1.0, 36, 1.0], [0.1824545636663668, 17, 1.0], [0.19471605273580178, 18, 1.0], [0.0249580897633671, 2, 1.0], [0.03665356126969644, 3, 1.0], [0.001941275381174976, 4, 1.0], [0.010344300841159858, 5, 1.0], [0.016877388791469286, 2, 1.0], [0.38595662453932644, 6, 1.0], [1.0, 8, 1.0], [0.38300920865759697, 5, 1.0], [0.0038730201396835564, 1, 1.0], [0.00012527280341651588, 1, 1.0], [0.0012715157671517663, 3, 1.0], [0.386566378711759, 16, 1.0], [1.0, 21, 1.0], [1.0, 33, 1.0], [0.6948711152468171, 22, 1.0], [1.0, 10, 1.0], [0.06347726506106727, 7, 1.0], [0.032923033032020814, 7, 1.0], [0.21761580884535492, 10, 1.0], [0.11631122156578846, 6, 1.0], [0.6948711152468171, 22, 1.0], [1.0, 24, 1.0], [0.018090641412785408, 3, 1.0], [0.06347726506106727, 7, 1.0], [1.0, 32, 1.0], [0.18336514203811452, 22, 1.0], [0.42870448010106504, 31, 1.0], [0.05421024067091925, 8, 1.0], [0.18177844532348666, 12, 1.0], [0.0018581951072652678, 4, 1.0], [0.001443291704977514, 3, 1.0], [0.032923033032020814, 7, 1.0], [0.18336514203811452, 22, 1.0], [1.0, 31, 1.0], [0.692787743590226, 30, 1.0], [0.06964981164813487, 11, 1.0], [1.0, 28, 1.0], [0.17100084794478923, 6, 1.0], [0.21761580884535492, 10, 1.0], [0.42870448010106504, 31, 1.0], [0.692787743590226, 30, 1.0], [1.0, 65, 1.0], [0.3028335263900597, 13, 1.0], [0.18446285872719045, 14, 1.0], [0.08382401811265167, 14, 1.0], [0.16776493632924533, 22, 1.0], [0.006037383025982519, 13, 1.0], [0.12310449270833164, 3, 1.0], [1.0, 42, 1.0], [0.8923326189541358, 34, 1.0], [0.2586451517597627, 23, 1.0], [0.7165448092914788, 27, 1.0], [0.48371376407051103, 12, 1.0], [0.02708685937828789, 11, 1.0], [0.07507697296411825, 18, 1.0], [0.07453985076192766, 6, 1.0], [0.05082878478630345, 16, 1.0], [0.016454199475441064, 10, 1.0], [0.04247320327087129, 3, 1.0], [0.01935922048349979, 6, 1.0], [0.8923326189541358, 34, 1.0], [1.0, 40, 1.0], [0.15982331492761534, 23, 1.0], [0.7077717691138634, 26, 1.0], [0.018044872698078026, 3, 1.0], [0.0033361663106777004, 2, 1.0], [0.0006979809313684139, 1, 1.0], [0.003428531700330732, 5, 1.0], [0.015661339280819645, 12, 1.0], [0.016558660612057043, 12, 1.0], [1.0, 32, 1.0], [0.017268578465443513, 10, 1.0], [0.022182739554052363, 10, 1.0], [0.0011191911101418256, 3, 1.0], [0.13635394439889434, 22, 1.0], [0.01802858781741649, 7, 1.0], [0.11631122156578846, 6, 1.0], [0.05421024067091925, 8, 1.0], [1.0, 14, 1.0], [0.029994220764730434, 3, 1.0], [1.0, 7, 1.0], [0.004730008336917505, 7, 1.0], [0.006942101454603055, 9, 1.0], [0.000664825902352412, 4, 1.0], [0.9999999999999999, 16, 1.0], [0.07649575347868741, 3, 1.0], [0.10934670677925733, 7, 1.0], [0.07744210513214644, 12, 1.0], [0.08164760377043674, 12, 1.0], [0.08213806003660652, 11, 1.0], [0.03169451170702251, 12, 1.0], [0.06607293940238107, 14, 1.0], [0.9999999999999997, 27, 1.0], [0.18389758709529225, 21, 1.0], [0.008371074840026548, 8, 1.0], [0.0025645094667376784, 5, 1.0], [0.06118585359929772, 10, 1.0], [7.43709014316635e-05, 1, 1.0], [0.012660451707081055, 4, 1.0], [0.18177844532348666, 12, 1.0], [0.06964981164813487, 11, 1.0], [0.3028335263900597, 13, 1.0], [0.9999999999999999, 14, 1.0], [0.24335587332897815, 15, 1.0], [0.36357868924059067, 30, 1.0], [0.25373765667391907, 44, 1.0], [0.31221569137002136, 40, 1.0], [0.300648279679149, 33, 1.0], [0.08794405255543368, 50, 1.0], [0.12101427588563274, 32, 1.0], [0.18389758709529225, 21, 1.0], [1.0, 138, 1.0], [0.0385885040654399, 21, 1.0], [0.08804375656589408, 25, 1.0], [0.27102141235736116, 36, 1.0], [0.35743895008639903, 8, 1.0], [0.3672919344392699, 9, 1.0], [0.1788784937741369, 11, 1.0], [0.4336749690456763, 17, 1.0], [0.06265728971856421, 21, 1.0], [0.06205012462019137, 20, 1.0], [0.06608683529125044, 23, 1.0], [0.05670759149719581, 9, 1.0], [0.16190798316558136, 12, 1.0], [0.38300920865759697, 5, 1.0], [1.0, 57, 1.0], [0.0873087646597169, 11, 1.0], [0.01220117358353883, 13, 1.0], [0.25040675448424793, 15, 1.0], [0.18620164932904962, 21, 1.0], [0.3232646203453778, 26, 1.0], [0.035074571463010594, 22, 1.0], [0.23639085132678864, 10, 1.0], [0.2586451517597627, 23, 1.0], [0.15982331492761534, 23, 1.0], [1.0, 56, 1.0], [0.14841215335964056, 22, 1.0], [0.14679400569121856, 4, 1.0], [0.14717292780689065, 4, 1.0], [0.041172714575288615, 9, 1.0], [0.10695917856200925, 11, 1.0], [0.01753967196080051, 10, 1.0], [0.03325871888777559, 7, 1.0], [0.03188771334915262, 6, 1.0], [0.03356777459879733, 6, 1.0], [0.002110988980723641, 3, 1.0], [0.041926141181042265, 6, 1.0], [0.0038730201396835564, 1, 1.0], [0.0873087646597169, 11, 1.0], [0.9999999999999998, 20, 1.0], [0.09855408362143804, 7, 1.0], [0.01930729675327458, 6, 1.0], [0.012601342971875087, 4, 1.0], [0.006555245653097176, 9, 1.0], [0.029860582213904648, 7, 1.0], [0.022467923809336553, 11, 1.0], [0.02178377121920139, 9, 1.0], [0.030924021184696854, 7, 1.0], [0.02074737661944068, 7, 1.0], [0.015137851517581277, 4, 1.0], [0.036400620129439024, 14, 1.0], [0.03596204563149843, 13, 1.0], [1.0, 33, 1.0], [0.37373952662816223, 18, 1.0], [8.028401343484318e-05, 1, 1.0], [0.02867982324862655, 15, 1.0], [0.070136176338212, 10, 1.0], [0.02841561831015399, 15, 1.0], [0.02770460784448742, 13, 1.0], [0.02602297366519658, 12, 1.0], [0.2650019835575585, 11, 1.0], [0.04484910709132881, 14, 1.0], [0.00012527280341651588, 1, 1.0], [0.008371074840026548, 8, 1.0], [0.0385885040654399, 21, 1.0], [1.0, 35, 1.0], [0.013115830082688965, 8, 1.0], [0.01967212182056244, 9, 1.0], [0.3552252083321638, 5, 1.0], [0.3665488117929152, 5, 1.0], [0.018734295715781554, 14, 1.0], [0.006867644482083105, 8, 1.0], [0.030246561973608213, 13, 1.0], [0.02403210736573152, 18, 1.0], [0.020492348941777167, 17, 1.0], [0.06404960757722317, 27, 1.0], [0.33758852564208897, 19, 1.0], [0.06257678294863371, 16, 1.0], [0.12725954892650887, 18, 1.0], [0.37415187845046644, 15, 1.0], [0.9999999999999996, 46, 1.0], [0.00450545517011244, 3, 1.0], [0.004185012420602405, 3, 1.0], [0.015358419340994122, 3, 1.0], [0.015669219882319067, 3, 1.0], [0.006921994448046894, 3, 1.0], [0.006361136341483223, 4, 1.0], [0.008366609047927223, 7, 1.0], [0.005797226292131784, 4, 1.0], [0.0005192210593685321, 3, 1.0], [1.0, 12, 1.0], [0.017605187944996825, 5, 1.0], [0.03771059844142974, 10, 1.0], [0.0199526861632665, 6, 1.0], [0.18674526620681262, 19, 1.0], [0.017268578465443513, 10, 1.0], [1.0, 70, 1.0], [0.09428821665388754, 36, 1.0], [0.259743494306901, 29, 1.0], [0.07045920127432331, 31, 1.0], [0.057634459588011146, 11, 1.0], [0.009891399661635792, 3, 1.0], [0.006960905030119419, 5, 1.0], [0.02609320380391454, 11, 1.0], [0.016208790779615442, 12, 1.0], [0.008593336194298813, 10, 1.0], [0.023811266027708947, 11, 1.0], [0.008533646456059025, 8, 1.0], [0.00845152655554565, 10, 1.0], [0.010173436531955859, 10, 1.0], [1.0, 53, 1.0], [0.0028730971640638244, 4, 1.0], [0.0031611093785701995, 3, 1.0], [0.07809000356411269, 24, 1.0], [0.011339523303273511, 11, 1.0], [0.1816760057075885, 45, 1.0], [0.015161639879948667, 10, 1.0], [0.02217259430184349, 14, 1.0], [0.03016187459010991, 15, 1.0], [0.05429349969259654, 20, 1.0], [0.21156692241257447, 22, 1.0], [0.06330592536098255, 20, 1.0], [0.37756373251668857, 22, 1.0], [0.1824545636663668, 17, 1.0], [0.9999999999999989, 61, 1.0], [0.03487408174852443, 18, 1.0], [0.0031530335453573023, 5, 1.0], [0.07421964444934627, 14, 1.0], [0.0072896351039373666, 8, 1.0], [0.02223307394055662, 14, 1.0], [0.02257124600169508, 16, 1.0], [0.027963268346603974, 17, 1.0], [0.023381830669040555, 9, 1.0], [0.026962291591070775, 11, 1.0], [0.01658660054533858, 7, 1.0], [0.010178493180153044, 13, 1.0], [0.37373952662816223, 18, 1.0], [0.9999999999999998, 37, 1.0], [0.02777631464351049, 12, 1.0], [0.1447639137740579, 24, 1.0], [0.03147233467542128, 17, 1.0], [0.03668676267612972, 14, 1.0], [0.020961417223860423, 6, 1.0], [0.014547506975992702, 7, 1.0], [0.7165448092914788, 27, 1.0], [0.7077717691138634, 26, 1.0], [0.14841215335964056, 22, 1.0], [0.9999999999999986, 49, 1.0], [0.15478920576000488, 8, 1.0], [0.1525091787681603, 8, 1.0], [1.0, 75, 1.0], [0.013960480414345186, 7, 1.0], [0.012898053940131163, 5, 1.0], [0.02934740784150951, 10, 1.0], [0.048383174738395124, 26, 1.0], [0.015570817504218529, 16, 1.0], [0.029506747379838084, 20, 1.0], [0.01039090462946715, 18, 1.0], [0.012832752777152854, 19, 1.0], [0.0372296294007929, 21, 1.0], [0.19471605273580178, 18, 1.0], [0.022182739554052363, 10, 1.0], [0.09428821665388754, 36, 1.0], [0.03487408174852443, 18, 1.0], [1.0, 57, 1.0], [0.3581452270515483, 19, 1.0], [0.02692737752602113, 29, 1.0], [0.015614695013710414, 5, 1.0], [0.5621299506007804, 15, 1.0], [0.5899393930827314, 16, 1.0], [0.009549214615669823, 6, 1.0], [0.013182084190193821, 10, 1.0], [0.013450993184542724, 14, 1.0], [0.0012715157671517663, 3, 1.0], [0.0025645094667376784, 5, 1.0], [0.08804375656589408, 25, 1.0], [0.01220117358353883, 13, 1.0], [0.013115830082688965, 8, 1.0], [1.0, 35, 1.0], [0.04168219452723639, 18, 1.0], [0.13815332243425266, 5, 1.0], [0.1454824342075702, 12, 1.0], [0.09634874816811735, 6, 1.0], [0.0908731699433544, 18, 1.0], [0.0714806286065652, 14, 1.0], [0.0685535992926502, 14, 1.0], [0.0011191911101418256, 3, 1.0], [0.259743494306901, 29, 1.0], [0.3581452270515483, 19, 1.0], [1.0, 60, 1.0], [0.024836905223525062, 25, 1.0], [0.06659189766227433, 8, 1.0], [0.033368714192638226, 6, 1.0], [0.029776983139679143, 8, 1.0], [0.014386598516398983, 7, 1.0], [0.0174029922991385, 14, 1.0], [0.13635394439889434, 22, 1.0], [0.07045920127432331, 31, 1.0], [0.02692737752602113, 29, 1.0], [0.024836905223525062, 25, 1.0], [1.0, 82, 1.0], [0.038530836114745656, 12, 1.0], [0.37715574987564204, 6, 1.0], [0.21925449641312258, 4, 1.0], [0.2897578505717055, 5, 1.0], [0.18214368073680545, 10, 1.0], [0.17367471503469017, 10, 1.0], [0.01802858781741649, 7, 1.0], [0.057634459588011146, 11, 1.0], [0.06659189766227433, 8, 1.0], [0.038530836114745656, 12, 1.0], [0.9999999999999997, 20, 1.0], [0.13338495790962168, 9, 1.0], [0.13394438395989552, 14, 1.0], [0.08015473107805055, 15, 1.0], [0.1041070691955264, 16, 1.0], [0.0982258184690084, 14, 1.0], [0.04243089164102407, 20, 1.0], [0.14167032653965456, 22, 1.0], [0.06118585359929772, 10, 1.0], [0.27102141235736116, 36, 1.0], [0.01967212182056244, 9, 1.0], [0.04168219452723639, 18, 1.0], [0.9999999999999988, 51, 1.0], [0.02253416942501213, 12, 1.0], [0.018822784115202575, 20, 1.0], [0.007606153593747367, 13, 1.0], [0.0067533077336432434, 11, 1.0], [0.030397959311646662, 10, 1.0], [0.020386018142265136, 6, 1.0], [0.05336186216280011, 22, 1.0], [0.018724366773580196, 14, 1.0], [0.016595252772073396, 11, 1.0], [0.9999999999999994, 48, 1.0]], "dtype": [["ModifiedCosine_score", "<f8"], ["ModifiedCosine_matches", "<i8"], ["MetadataMatch_MetadataMatch", "<f8"]]} \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/similarity/scores_test6_out.json Tue Jun 27 14:25:01 2023 +0000 @@ -0,0 +1,1 @@ +{"__Scores__": true, "is_symmetric": false, "references": [{"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H12", "inchikey": "CSHWQDPOILHKBI-UHFFFAOYSA-N", "smiles": "C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Perylene", "retention_time": null, "retention_index": 2886.9, "precursor_mz": 252.09323, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "251.08595400000002", "peak_comments": {"252.09323": "Theoretical m/z 252.093354, Mass diff 0 (0.49 ppm), SMILES C1=CC=2C=CC=C3C4=CC=CC5=CC=CC(C(=C1)C23)=C54, Annotation [C20H12]+, Rule of HR False"}, "num_peaks": "3", "peaks_json": [[250.07765, 0.3282529462971431], [252.09323, 1.0], [253.09656, 0.20573802940517583]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "YNPNZTXNASCQKK-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Phenanthrene", "retention_time": null, "retention_index": 1832.9, "precursor_mz": 178.0775, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "177.070224", "peak_comments": {"176.062": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06982": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.0775": "Theoretical m/z 178.077698, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=CC=CC32, Annotation [C14H10]+, Rule of HR False"}, "num_peaks": "5", "peaks_json": [[152.0619, 0.1657993569424221], [176.062, 0.24558560966311757], [177.06982, 0.12764433529926775], [178.0775, 1.0], [179.08078, 0.16394988149600653]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "MWPLVEDNUUSJAV-UHFFFAOYSA-N", "smiles": "C1=CC2=CC3=C(C=CC=C3)C=C2C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Anthracene", "retention_time": null, "retention_index": 1844.4, "precursor_mz": 178.07754, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "177.070264", "peak_comments": {"176.06204": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06984": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.07754": "Theoretical m/z 178.077698, Mass diff 0 (0.89 ppm), SMILES C=1C=CC=2C=C3C=CC=CC3=CC2C1, Annotation [C14H10]+, Rule of HR False"}, "num_peaks": "5", "peaks_json": [[152.06195, 0.12450313104470498], [176.06204, 0.23295403420236208], [177.06984, 0.1074344883724439], [178.07754, 1.0], [179.08081, 0.1616741186784917]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H10", "inchikey": "CWRYPZZKDGJXCA-UHFFFAOYSA-N", "smiles": "C1CC2=C3C1=CC=CC3=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Acenaphthene", "retention_time": null, "retention_index": 1528.3, "precursor_mz": 154.07741, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "153.070134", "peak_comments": {"151.05418": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "153.06969": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "154.07741": "Theoretical m/z 154.077698, Mass diff 0 (1.87 ppm), SMILES C=1C=C2C=CC=C3C2=C(C1)CC3, Annotation [C12H10]+, Rule of HR False"}, "num_peaks": "4", "peaks_json": [[151.05418, 0.10238389021994407], [152.06194, 0.4817565861859871], [153.06969, 1.0], [154.07741, 0.6474388804646675]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "GVEPBJHOBDJJJI-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Fluoranthene", "retention_time": null, "retention_index": 2102.7, "precursor_mz": 202.07756, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "201.07028400000002", "peak_comments": {"201.06982": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "202.07756": "Theoretical m/z 202.077698, Mass diff 0 (0.69 ppm), SMILES C1=CC=C2C(=C1)C3=CC=CC4=CC=CC2=C43, Annotation [C16H10]+, Rule of HR False"}, "num_peaks": "4", "peaks_json": [[200.06207, 0.24171329687810797], [201.06982, 0.13619007851249254], [202.07756, 1.0], [203.08084, 0.16991400002073]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "BBEAQIROQSPTKN-UHFFFAOYSA-N", "smiles": "C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Pyrene", "retention_time": null, "retention_index": 2154.5, "precursor_mz": 202.07759, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "201.070314", "peak_comments": {"201.06982": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "202.07759": "Theoretical m/z 202.077698, Mass diff 0 (0.54 ppm), SMILES C=1C=C2C=CC3=CC=CC=4C=CC(C1)=C2C34, Annotation [C16H10]+, Rule of HR False"}, "num_peaks": "4", "peaks_json": [[200.06209, 0.24586618300447716], [201.06982, 0.1593118347095168], [202.07759, 1.0], [203.08086, 0.1674850452279656]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H14", "inchikey": "XJKSTNDFUHDPQJ-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "para-Terphenyl", "retention_time": null, "retention_index": 2207.5, "precursor_mz": 230.10886, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "229.101584", "peak_comments": {"230.10886": "Theoretical m/z 230.108994, Mass diff 0 (0.58 ppm), SMILES C=1C=CC(=CC1)C=2C=CC(=CC2)C=3C=CC=CC3, Annotation [C18H14]+, Rule of HR False"}, "num_peaks": "4", "peaks_json": [[228.09344, 0.16129127823859243], [229.10123, 0.10012953564818355], [230.10886, 1.0], [231.11214, 0.19770625648125417]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10S", "inchikey": "YEUHHUCOSQOCIX-UHFFFAOYSA-N", "smiles": "S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Benzo[b]naphtho[2,1-d]thiophene", "retention_time": null, "retention_index": 2419.3, "precursor_mz": 234.04965, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "233.04237400000002", "peak_comments": {"189.06969": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "234.04965": "Theoretical m/z 234.049775, Mass diff 0 (0.53 ppm), SMILES S1C=2C=CC=CC2C=3C=CC=4C=CC=CC4C13, Annotation [C16H10S]+, Rule of HR False"}, "num_peaks": "4", "peaks_json": [[189.06969, 0.1029349456483978], [232.03409, 0.17475480813114683], [234.04965, 1.0], [235.05304, 0.1647495902683453]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12", "inchikey": "HAPOJKSPCGLOOD-UHFFFAOYSA-N", "smiles": "C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,3-Benzofluorene", "retention_time": null, "retention_index": 2257.5, "precursor_mz": 216.09326, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "215.085984", "peak_comments": {"213.0699": "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9", "215.0855": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "216.09326": "Theoretical m/z 216.093354, Mass diff 0 (0.44 ppm), SMILES C=1C=CC=2C=C3C(=CC2C1)C=4C=CC=CC4C3, Annotation [C17H12]+, Rule of HR False"}, "num_peaks": "4", "peaks_json": [[213.0699, 0.22244694695658634], [215.0855, 1.0], [216.09326, 0.6974772806686899], [217.09671, 0.12220702861686526]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H12", "inchikey": "FTOVXSOBNPWTSH-UHFFFAOYSA-N", "smiles": "C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Benzofluoranthene", "retention_time": null, "retention_index": 2770.0, "precursor_mz": 252.09328, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "251.086004", "peak_comments": {"252.09328": "Theoretical m/z 252.093354, Mass diff 0 (0.29 ppm), SMILES C=1C=CC2=C(C1)C=C3C4=CC=CC=C4C5=CC=CC2=C53, Annotation [C20H12]+, Rule of HR False"}, "num_peaks": "3", "peaks_json": [[250.07774, 0.16408889585996975], [252.09328, 1.0], [253.0966, 0.21782901689787487]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H12", "inchikey": "HAXBIWFMXWRORI-UHFFFAOYSA-N", "smiles": "C1=CC2=CC3=C(C=C2C=C1)C1=C2C3=CC=CC2=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Benzo(k)fluoranthene", "retention_time": null, "retention_index": 2777.2, "precursor_mz": 252.09329, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "251.086014", "peak_comments": {"252.09329": "Theoretical m/z 252.093354, Mass diff 0 (0.25 ppm), SMILES C=1C=CC=2C=C3C4=CC=CC5=CC=CC(C3=CC2C1)=C54, Annotation [C20H12]+, Rule of HR False"}, "num_peaks": "3", "peaks_json": [[250.07776, 0.2373279132072469], [252.09329, 1.0], [253.09663, 0.22118424891906946]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H12", "inchikey": "SXQBHARYMNFBPS-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C3C2=CC2=C4C(C=CC(C=C1)=C34)=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Indeno[1,2,3-cd]pyrene", "retention_time": null, "retention_index": 3177.0, "precursor_mz": 276.09332, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "275.086044", "peak_comments": {"276.09332": "Theoretical m/z 276.093354, Mass diff 0 (0.12 ppm), SMILES C1=CC=C2C(=C1)C3=CC=C4C=CC5=CC=CC=6C=C2C3=C4C56, Annotation [C22H12]+, Rule of HR False"}, "num_peaks": "3", "peaks_json": [[274.07782, 0.1848049460710129], [276.09332, 1.0], [277.09662, 0.23443844640251768]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H14", "inchikey": "LHRCREOYAASXPZ-UHFFFAOYSA-N", "smiles": "C1=CC2=CC=C3C=C4C(C=CC5=CC=CC=C45)=CC3=C2C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Dibenzanthracene", "retention_time": null, "retention_index": 3190.5, "precursor_mz": 278.10898, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "277.101704", "peak_comments": {"278.10898": "Theoretical m/z 278.10901, Mass diff 0 (0.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=C4C(C=CC=5C=CC=CC54)=CC32, Annotation [C22H14]+, Rule of HR False"}, "num_peaks": "3", "peaks_json": [[276.09341, 0.14738610147244272], [278.10898, 1.0], [279.11237, 0.23543160277239075]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H9Cl5O", "inchikey": "UOAMTSKGCBMZTC-UHFFFAOYSA-N", "smiles": "C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)(C(Cl)(Cl)Cl)O)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Dicofol", "retention_time": null, "retention_index": 2379.7, "precursor_mz": 360.62118, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "359.613904", "peak_comments": {"75.02293": "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "138.99445": "Theoretical m/z 138.994516, Mass diff 0 (0.47 ppm), SMILES *C(*)(O)C1=CC=C(Cl)C=C1, Annotation [C7H7ClO-3H]+, Rule of HR True", "163.05411": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "199.03062": "Theoretical m/z 199.030908, Mass diff 0 (1.45 ppm), SMILES *C1=CC=C(C=C1)C(*)(*)C2=CC=C(Cl)C=C2, Annotation [C13H11Cl-3H]+, Rule of HR True", "251.00234": "Theoretical m/z 251.002491, Mass diff 0 (0.6 ppm), SMILES *C(O)(C1=CC=C(Cl)C=C1)C2=CC=C(Cl)C=C2, Annotation [C13H10Cl2O-H]+, Rule of HR True"}, "num_peaks": "7", "peaks_json": [[75.02293, 0.12994231777661247], [138.99445, 0.4297087286075225], [140.9915, 0.24845306764551653], [163.05411, 0.1322972779711112], [199.03062, 0.14037278924536398], [251.00234, 1.0], [252.99939, 0.6253229727797112]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H10O", "inchikey": "RWCCWEUUXYIKHB-UHFFFAOYSA-N", "smiles": "O=C(C1=CC=CC=C1)C1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Benzophenone", "retention_time": null, "retention_index": 1659.6, "precursor_mz": 182.07237, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "181.06509400000002", "peak_comments": {"77.03854": "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "95.04913": "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "105.03347": "Theoretical m/z 105.033489, Mass diff 0 (0.18 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True", "181.06461": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "182.07237": "Theoretical m/z 182.072617, Mass diff 0 (1.36 ppm), SMILES O=C(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C13H10O]+, Rule of HR False"}, "num_peaks": "5", "peaks_json": [[77.03854, 0.5977960128191091], [95.04913, 0.15671766719607563], [105.03347, 1.0], [181.06461, 0.5904672143379225], [182.07237, 0.6576681937374738]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H12O", "inchikey": "WXPWZZHELZEVPO-UHFFFAOYSA-N", "smiles": "CC1=CC=C(C=C1)C(=O)C1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "4-Methylbenzophenone", "retention_time": null, "retention_index": 1786.6, "precursor_mz": 196.08788, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "195.08060400000002", "peak_comments": {"77.03848": "Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "91.05412": "Theoretical m/z 91.054226, Mass diff 0 (1.16 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "105.03339": "Theoretical m/z 105.033489, Mass diff 0 (0.94 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True", "119.04899": "Theoretical m/z 119.049144, Mass diff 0 (1.3 ppm), SMILES *C(=O)C1=CC=C(C=C1)C, Annotation [C8H8O-H]+, Rule of HR True", "181.06439": "Theoretical m/z 181.064792, Mass diff 0 (2.22 ppm), SMILES *C1=CC=C(C=C1)C(=O)C=2C=CC=CC2, Annotation [C13H10O-H]+, Rule of HR True", "196.08788": "Theoretical m/z 196.088273, Mass diff 0 (2 ppm), SMILES O=C(C=1C=CC=CC1)C2=CC=C(C=C2)C, Annotation [C14H12O]+, Rule of HR False"}, "num_peaks": "6", "peaks_json": [[77.03848, 0.13951122747024472], [91.05412, 0.3212464408280555], [105.03339, 0.15718655223648126], [119.04899, 1.0], [181.06439, 0.596836383968807], [196.08788, 0.1726476214143585]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H3Br3O", "inchikey": "BSWWXRFVMJHFBN-UHFFFAOYSA-N", "smiles": "OC1=C(Br)C=C(Br)C=C1Br", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,4,6-Tribromophenol", "retention_time": null, "retention_index": 1677.9, "precursor_mz": 327.77258, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "326.765304", "peak_comments": {"140.93335": "Theoretical m/z 140.933987, Mass diff 0 (0 ppm), Formula C5H2Br", "220.85945": "Theoretical m/z 220.860149, Mass diff 0 (0 ppm), Formula C5H3Br2", "327.77258": "Theoretical m/z 327.772858, Mass diff 0 (0.85 ppm), SMILES BrC=1C=C(Br)C(O)=C(Br)C1, Annotation [C6H3Br3O]+, Rule of HR False"}, "num_peaks": "13", "peaks_json": [[91.05424, 0.12901407531457712], [93.0699, 0.39657558528477704], [107.0855, 0.13358718047226248], [140.93335, 0.3495021204196636], [142.93132, 0.33903574676003734], [220.85945, 0.10965662403082953], [222.85744, 0.1729354647790803], [249.84448, 0.16940514033039683], [251.84236, 0.10406595476734717], [327.77258, 0.32630136214157196], [329.77054, 1.0], [331.76843, 0.9368398256197722], [333.76639, 0.3088559227125945]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H4Cl2N2O2", "inchikey": "BIXZHMJUSMUDOQ-UHFFFAOYSA-N", "smiles": "NC1=C(Cl)C=C(C=C1Cl)[N+]([O-])=O", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,6-Dichloro-4-nitroaniline", "retention_time": null, "retention_index": 1755.7, "precursor_mz": 205.96413, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "204.95685400000002", "peak_comments": {"72.98383": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "96.98386": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "123.9947": "Theoretical m/z 123.994851, Mass diff 0 (1.22 ppm), SMILES *C=1C=C(*)C(N)=C(Cl)C1, Annotation [C6H6ClN-3H]+, Rule of HR True", "132.96051": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "147.97133": "Theoretical m/z 147.972079, Mass diff 0 (0 ppm), Formula C5H4Cl2N", "159.97116": "Theoretical m/z 159.971531, Mass diff 0 (2.32 ppm), SMILES *C=1C=C(Cl)C(N)=C(Cl)C1, Annotation [C6H5Cl2N-H]+, Rule of HR True", "175.9661": "Theoretical m/z 175.966447, Mass diff 0 (1.97 ppm), SMILES *C1=C(Cl)C=C(C=C1Cl)[N+](*)=O, Annotation [C6H4Cl2NO]+, Rule of HR False", "205.96413": "Theoretical m/z 205.964432, Mass diff 0 (1.47 ppm), SMILES O=[N+]([O-])C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C6H4Cl2N2O2]+, Rule of HR False"}, "num_peaks": "17", "peaks_json": [[72.98383, 0.1138224732877912], [81.0698, 0.15770056051847958], [96.98386, 0.368135838150289], [113.13227, 0.10627955859169733], [123.9947, 0.6418374496409178], [125.99171, 0.23429015589420213], [132.96051, 0.1574597127342792], [134.95746, 0.11198327202662463], [147.97133, 0.22133911368015413], [149.96834, 0.158116570327553], [159.97116, 0.23778244876510773], [161.96817, 0.12724426344368542], [169.10082, 0.1908937642319145], [175.9661, 1.0], [177.96314, 0.5540265370467683], [205.96413, 0.5544425468558416], [207.96118, 0.35856761254160097]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H12", "inchikey": "DOWJXOHBNXRUOD-UHFFFAOYSA-N", "smiles": "CC1=C2C=CC3=CC=CC=C3C2=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "1-Methylphenanthrene", "retention_time": null, "retention_index": 1967.3, "precursor_mz": 192.09314, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "191.08586400000002", "peak_comments": {"165.06982": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "189.06987": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "191.0854": "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11", "192.09314": "Theoretical m/z 192.093354, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC3=C2C=CC=C3C, Annotation [C15H12]+, Rule of HR False"}, "num_peaks": "6", "peaks_json": [[165.06982, 0.19283412821144894], [189.06987, 0.4226930634367428], [190.07762, 0.24139300375152878], [191.0854, 0.8124474980164376], [192.09314, 1.0], [193.09648, 0.15084141884356528]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H7Cl3O2", "inchikey": "XEFQLINVKFYRCS-UHFFFAOYSA-N", "smiles": "OC1=C(OC2=CC=C(Cl)C=C2Cl)C=CC(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Triclosan", "retention_time": null, "retention_index": 2122.8, "precursor_mz": 287.95074, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "286.943464", "peak_comments": {"74.01516": "Theoretical m/z 74.015103, Mass diff 0 (0.78 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "79.0543": "Theoretical m/z 79.054228, Mass diff 0 (0.91 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6+H]+, Rule of HR True", "87.04412": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "108.98403": "Theoretical m/z 108.983957, Mass diff 0 (0.67 ppm), SMILES *C1=CC=C(Cl)C=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True", "114.99461": "Theoretical m/z 114.995067, Mass diff 0 (0 ppm), Formula C5H4ClO", "155.04933": "Theoretical m/z 155.04969, Mass diff 0 (0 ppm), Formula C11H7O", "189.01002": "Theoretical m/z 189.010717, Mass diff 0 (0 ppm), Formula C11H6ClO", "252.98207": "Theoretical m/z 252.981769, Mass diff 0 (1.19 ppm), SMILES *C1=CC(Cl)=CC=C1OC2=CC=C(Cl)C=C2O, Annotation [C12H8Cl2O2-H]+, Rule of HR True", "287.95074": "Theoretical m/z 287.950623, Mass diff 0 (0.41 ppm), SMILES ClC1=CC=C(OC2=CC=C(Cl)C=C2O)C(Cl)=C1, Annotation [C12H7Cl3O2]+, Rule of HR False"}, "num_peaks": "24", "peaks_json": [[73.04685, 0.15816850513503233], [74.01516, 0.1252852795739825], [75.02615, 0.14224039558767593], [79.0543, 0.12675922403955878], [85.99185, 0.16914225941422595], [87.04412, 0.12811905667554202], [108.98403, 0.1194370483073412], [113.98679, 0.16752567516165842], [114.99461, 0.2743723849372385], [145.96848, 0.44968619246861924], [147.96553, 0.3611449220235831], [155.04933, 0.1308672499049068], [189.01002, 0.12139596804868771], [218.01298, 0.7255135032331685], [219.01636, 0.12110117915557246], [220.01001, 0.299201217192849], [251.97409, 0.16856219094712818], [252.98207, 0.26340813997717766], [253.97113, 0.12531380753138074], [254.97897, 0.18220806390262456], [287.95074, 1.0], [289.94778, 0.9450076074553062], [290.95123, 0.14381894256371244], [291.94488, 0.24106124001521492]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H11N3O", "inchikey": "MCPKSFINULVDNX-UHFFFAOYSA-N", "smiles": "CC1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Drometrizole", "retention_time": null, "retention_index": 2085.6, "precursor_mz": 225.0898, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "224.082524", "peak_comments": {"154.06519": "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N", "168.08078": "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N", "196.07574": "Theoretical m/z 196.076239, Mass diff 0 (0 ppm), Formula C13H10NO", "224.08197": "Theoretical m/z 224.082387, Mass diff 0 (0 ppm), Formula C13H10N3O", "225.0898": "Theoretical m/z 225.089661, Mass diff 0 (0.62 ppm), SMILES OC1=CC=C(C=C1N2N=C3C=CC=CC3=N2)C, Annotation [C13H11N3O]+, Rule of HR False"}, "num_peaks": "7", "peaks_json": [[154.06519, 0.12029637550824271], [167.07303, 0.10978550169456537], [168.08078, 0.21080630178661167], [196.07574, 0.12338601742449751], [224.08197, 0.10177629029774606], [225.0898, 1.0], [226.09306, 0.15135353726774808]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H22O", "inchikey": "HEOCBCNFKCOKBX-SDNWHVSQSA-N", "smiles": "CC1=CC=C(C=C1)C=C2C3CCC(C2=O)(C3(C)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Enzacamene", "retention_time": null, "retention_index": 2079.0, "precursor_mz": 254.16666, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "253.15938400000002", "peak_comments": {"77.03863": "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True", "79.0543": "Theoretical m/z 79.054228, Mass diff 0 (0.91 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True", "91.05433": "Theoretical m/z 91.054226, Mass diff 0 (1.15 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "93.07002": "Theoretical m/z 93.069877, Mass diff 0 (1.54 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-5H]+, Rule of HR True", "95.08562": "Theoretical m/z 95.085527, Mass diff 0 (0.98 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-3H]+, Rule of HR True", "105.06999": "Theoretical m/z 105.069873, Mass diff 0 (1.11 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10-H]+, Rule of HR True", "106.0778": "Theoretical m/z 106.077698, Mass diff 0 (0.96 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10]+, Rule of HR False", "108.09341": "Theoretical m/z 108.09335, Mass diff 0 (0.56 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-4H]+, Rule of HR False", "115.05432": "Theoretical m/z 115.054223, Mass diff 0 (0.84 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-3H]+, Rule of HR True", "116.06212": "Theoretical m/z 116.062048, Mass diff 0 (0.62 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-2H]+, Rule of HR False", "117.06991": "Theoretical m/z 117.069873, Mass diff 0 (0.31 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-H]+, Rule of HR True", "119.08562": "Theoretical m/z 119.085524, Mass diff 0 (0.81 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10+H]+, Rule of HR True", "128.06213": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06993": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "141.06995": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "143.0856": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "145.06488": "Theoretical m/z 145.064792, Mass diff 0 (0.6 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O-H]+, Rule of HR True", "149.09615": "Theoretical m/z 149.096088, Mass diff 0 (0.42 ppm), SMILES *C=C1C(=O)C2(*)CCC1C2(C)C, Annotation [C10H14O-H]+, Rule of HR True", "153.0699": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08554": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "157.06482": "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O", "165.06993": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.08554": "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11", "169.10121": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", "171.08046": "Theoretical m/z 171.08099, Mass diff 0 (0 ppm), Formula C12H11O", "181.10112": "Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13", "183.11685": "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15", "197.09608": "Theoretical m/z 197.09664, Mass diff 0 (0 ppm), Formula C14H13O", "211.11182": "Theoretical m/z 211.111749, Mass diff 0 (0.34 ppm), SMILES *C1C(=CC2=CC=C(C=C2)C)C(=O)C(*)(*)C1(C)C, Annotation [C15H18O-3H]+, Rule of HR True", "211.14821": "Theoretical m/z 211.148132, Mass diff 0 (0.37 ppm), SMILES CC1=C(C)C2=C([CH+]CCC=C(C)\\C=C/2)C=C1, Annotation [C16H19]+, Rule of HR True", "239.14314": "Theoretical m/z 239.143039, Mass diff 0 (0.42 ppm), SMILES *C12C(=O)C(=CC3=CC=C(C=C3)C)C(CC1)C2(C)C, Annotation [C17H20O-H]+, Rule of HR True", "254.16666": "Theoretical m/z 254.16652, Mass diff 0 (0.55 ppm), SMILES O=C1C(=CC2=CC=C(C=C2)C)C3CCC1(C)C3(C)C, Annotation [C18H22O]+, Rule of HR False"}, "num_peaks": "47", "peaks_json": [[77.03863, 0.10750379130130198], [79.0543, 0.12754096794608988], [91.05433, 0.26903710897851796], [93.07002, 0.14613526089327436], [95.08562, 0.1446684949827451], [105.06999, 0.4102984082505085], [106.0778, 0.1765154259193657], [108.09341, 0.11665266903631291], [115.05432, 0.5723412131368093], [116.06212, 0.13786405448328842], [117.06991, 0.10415630112286205], [119.08562, 0.138090935506084], [128.06213, 1.0], [129.06993, 0.39532227056159025], [141.06995, 0.4838994081191563], [142.07779, 0.2048178384209081], [143.0856, 0.4794692576214112], [144.08899, 0.10577233086417788], [145.06488, 0.1487065791516242], [148.0883, 0.1420135889791548], [149.09615, 0.2396460656044389], [152.06206, 0.15114853542329232], [153.0699, 0.23051509952912236], [154.07773, 0.16321701368848837], [155.08554, 0.9447285985519418], [156.08894, 0.1968252578283904], [157.06482, 0.42341969406885244], [165.06993, 0.23625877173778922], [167.08554, 0.1359455167115785], [168.09334, 0.17194198214406547], [169.10121, 0.7571218749129295], [170.10907, 0.39231510191734364], [171.08046, 0.3553573774145912], [172.0883, 0.19704815848236498], [181.10112, 0.15646829835252535], [183.11685, 0.5642292214796623], [184.12019, 0.15269888907906207], [196.12472, 0.12664140459254955], [197.09608, 0.16433549732718233], [198.14032, 0.13762125198520894], [211.11182, 0.14884390187594781], [211.14821, 0.559430886865977], [212.11972, 0.17141458327528628], [226.17166, 0.20477604454828785], [239.14314, 0.5064223250926431], [254.16666, 0.7362627521066102], [255.16995, 0.14387640158737108]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H24ClN3O", "inchikey": "UWSMKYBKUPAEJQ-UHFFFAOYSA-N", "smiles": "CC(C)(C)C1=CC(N2N=C3C=CC(Cl)=CC3=N2)=C(O)C(=C1)C(C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol", "retention_time": null, "retention_index": 2652.8, "precursor_mz": 357.16022, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "356.152944", "peak_comments": {"286.07428": "Theoretical m/z 286.074176, Mass diff 0 (0.36 ppm), SMILES *C=1C=C(C=C(C1O)N2N=C3C=CC(Cl)=CC3=N2)C(*)(C)C, Annotation [C15H14ClN3O-H]+, Rule of HR True", "342.13669": "Theoretical m/z 342.136768, Mass diff 0 (0.23 ppm), SMILES *C(C=1C=C(C(O)=C(C1)C(C)(C)C)N2N=C3C=CC(Cl)=CC3=N2)(C)C, Annotation [C19H22ClN3O-H]+, Rule of HR True", "357.16022": "Theoretical m/z 357.160249, Mass diff 0 (0.08 ppm), SMILES ClC=1C=CC2=NN(N=C2C1)C3=CC(=CC(=C3O)C(C)(C)C)C(C)(C)C, Annotation [C20H24ClN3O]+, Rule of HR False"}, "num_peaks": "5", "peaks_json": [[286.07428, 0.15667368831992712], [342.13669, 1.0], [343.14023, 0.1996039136905972], [344.13367, 0.3198490480102153], [357.16022, 0.159671581823949]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H25N3O", "inchikey": "IYAZLDLPUNDVAG-UHFFFAOYSA-N", "smiles": "CC(C)(C)CC(C)(C)C1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Octrizole", "retention_time": null, "retention_index": 2571.9, "precursor_mz": 323.19928, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "322.192004", "peak_comments": {"252.11322": "Theoretical m/z 252.113132, Mass diff 0 (0.35 ppm), SMILES *C(C1=CC=C(O)C(=C1)N2N=C3C=CC=CC3=N2)(C)C, Annotation [C15H15N3O-H]+, Rule of HR True"}, "num_peaks": "2", "peaks_json": [[252.11322, 1.0], [253.11659, 0.1670269056972615]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl4O", "inchikey": "PDMFRPIFZAKMLH-UHFFFAOYSA-N", "smiles": "ClC1=CC2=C(C3=C(O2)C=CC(Cl)=C3Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "1,2,7,9-Tetrachlorodibenzofuran", "retention_time": null, "retention_index": 2336.9, "precursor_mz": 303.90103, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "302.893754", "peak_comments": {"170.99954": "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl", "240.93722": "Theoretical m/z 240.937858, Mass diff 0 (0 ppm), Formula C11H4Cl3", "303.90103": "Theoretical m/z 303.901093, Mass diff 0 (0.21 ppm), SMILES ClC=1C=C(Cl)C2=C(OC3=CC=C(Cl)C(Cl)=C32)C1, Annotation [C12H4Cl4O]+, Rule of HR False"}, "num_peaks": "8", "peaks_json": [[170.99954, 0.19919000508114892], [240.93722, 0.29709477837223897], [242.93437, 0.2828107720357474], [303.90103, 0.7789640433989897], [304.90427, 0.10288131033864363], [305.8981, 1.0], [306.90143, 0.12576441402397107], [307.89508, 0.46875093403473117]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H3Cl7", "inchikey": "PYZHTHZEHQHHEN-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,2',3,4,5,5',6-Heptachlorobiphenyl", "retention_time": null, "retention_index": 2425.2, "precursor_mz": 391.80484, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "390.797564", "peak_comments": {"356.83582": "Theoretical m/z 356.836048, Mass diff 0 (0.64 ppm), SMILES *C1=CC(=C(Cl)C=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True", "391.80484": "Theoretical m/z 391.804902, Mass diff 0 (0.16 ppm), SMILES ClC1=CC(Cl)=C(C=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H3Cl7]+, Rule of HR False"}, "num_peaks": "21", "peaks_json": [[125.96446, 0.11282658898725292], [126.96298, 0.1199426027777634], [160.93324, 0.13390558087955035], [161.93175, 0.23494918241727158], [162.93025, 0.12158276979540167], [251.92938, 0.35280837640712015], [253.92644, 0.3996574793168213], [255.92352, 0.1306959585663802], [321.86697, 0.491777606459947], [323.86395, 1.0], [325.86102, 0.6214128891947315], [327.85797, 0.19367768217322992], [356.83582, 0.224406237118825], [358.83295, 0.47524141154394733], [360.82993, 0.37889927718822597], [362.827, 0.10215084362533826], [391.80484, 0.3062645411757807], [393.80176, 0.7375525810640907], [395.7988, 0.7633709830136646], [397.79581, 0.39858128139988513], [399.79297, 0.12039964195723148]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H7Cl3", "inchikey": "IHIDFKLAWYPTKB-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C(=C1)Cl)C2=CC=C(C=C2)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,4,6-Trichlorobiphenyl", "retention_time": null, "retention_index": 1796.7, "precursor_mz": 255.96082, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "254.95354400000002", "peak_comments": {"151.05412": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "220.99202": "Theoretical m/z 220.991932, Mass diff 0 (0.4 ppm), SMILES *C1=CC=CC(Cl)=C1C=2C=CC(Cl)=CC2, Annotation [C12H8Cl2-H]+, Rule of HR True", "255.96082": "Theoretical m/z 255.960786, Mass diff 0 (0.13 ppm), SMILES ClC=1C=CC(=CC1)C=2C(Cl)=CC=CC2Cl, Annotation [C12H7Cl3]+, Rule of HR False"}, "num_peaks": "11", "peaks_json": [[150.04637, 0.22973341862993868], [151.05412, 0.1124176398547218], [186.02303, 0.7829112525582804], [187.02635, 0.10474341635793466], [188.02004, 0.25713584178008586], [220.99202, 0.10210375606350011], [255.96082, 1.0], [256.9642, 0.14152387093300553], [257.95782, 0.9481686568268648], [258.96121, 0.12526467156016707], [259.9549, 0.30203451651377566]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H2Cl8", "inchikey": "HHXNVASVVVNNDG-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C(=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,2',3,3',4,5',6,6'-Octachlorobiphenyl", "retention_time": null, "retention_index": 2473.0, "precursor_mz": 425.76611, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "424.75883400000004", "peak_comments": {"425.76611": "Theoretical m/z 425.765931, Mass diff 0 (0.42 ppm), SMILES ClC1=CC=C(Cl)C(=C1Cl)C=2C(Cl)=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H2Cl8]+, Rule of HR False"}, "num_peaks": "32", "peaks_json": [[143.94353, 0.19917683692724733], [155.08545, 0.17406773422757627], [165.06982, 0.11842331263254445], [167.08545, 0.10563069247352032], [169.10109, 0.4058375056230976], [177.91374, 0.15695306977314818], [179.9108, 0.2274249426005877], [181.10103, 0.10125548434588039], [183.11674, 0.29783547254467807], [190.1676, 0.4896651847005007], [197.13242, 0.11088573281376884], [199.14803, 0.18079266689645906], [214.87974, 0.10051352756632334], [225.16374, 0.2224999853945516], [226.16644, 0.15015978360567625], [281.22656, 0.11646851941648312], [285.89044, 0.19120109365597743], [287.88751, 0.2607399704385724], [289.88458, 0.12792737002611454], [309.2576, 0.2491695342030391], [337.289, 0.11788583213081807], [355.82809, 0.28559376989992347], [357.82507, 0.5160099083362057], [359.82217, 0.3801103003464412], [361.81924, 0.10720983355630985], [365.3201, 0.16967091003627993], [425.76611, 0.10762696516308444], [427.76276, 0.8192248596416407], [428.76608, 0.11426543357734169], [429.75974, 1.0], [431.75684, 0.6385268360509204], [433.7536, 0.14203798585024158]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10Cl12", "inchikey": "GVYLCNUFSHDAAW-UHFFFAOYSA-N", "smiles": "C12(C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Mirex", "retention_time": null, "retention_index": 2586.7, "precursor_mz": 512.64551, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "511.63823399999995", "num_peaks": "10", "peaks_json": [[234.84367, 0.43369352460900384], [236.84068, 0.6650499295086983], [238.83771, 0.44043433768188295], [240.83473, 0.13064329351758183], [269.81265, 0.5226724328502642], [271.80963, 1.0], [273.80661, 0.7510671782837015], [275.80356, 0.33307352323284967], [331.80939, 0.1291652453726816], [333.80643, 0.10356789930065016]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-CDRYSYESSA-N", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "beta-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1775.6, "precursor_mz": 271.0274, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "270.020124", "peak_comments": {"82.94498": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98396": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.99962": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "108.96066": "Theoretical m/z 108.960634, Mass diff 0 (0.24 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "146.9762": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "180.93718": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91392": "Theoretical m/z 216.913995, Mass diff 0 (0.35 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "15", "peaks_json": [[82.94498, 0.12358550079761353], [84.98396, 0.16178388108625344], [86.99962, 0.10403278897407038], [108.96066, 0.32232231081818785], [110.95768, 0.2529851482736695], [145.96838, 0.1612639644827754], [146.9762, 0.10685685304298619], [147.96541, 0.10292187634679262], [172.96669, 0.1162758131348273], [180.93718, 1.0], [182.93419, 0.970081435279627], [184.93121, 0.31443599291954033], [216.91392, 0.3749595571839558], [218.91092, 0.48447220719713485], [220.90796, 0.24157583949292516]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-SHFUYGGZSA-N", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "alpha-1,2,3,4,5,6-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1732.4, "precursor_mz": 281.05096, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "280.043684", "peak_comments": {"84.98394": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "108.96063": "Theoretical m/z 108.960634, Mass diff 0 (0.03 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "180.93713": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91385": "Theoretical m/z 216.913995, Mass diff 0 (0.67 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "12", "peaks_json": [[84.98394, 0.11674729921669122], [108.96063, 0.16541309679560318], [110.95766, 0.14710256941891034], [145.96834, 0.14364803519859948], [147.96538, 0.10023135935718985], [172.96664, 0.10793759803436878], [180.93713, 1.0], [182.93413, 0.9569332500243296], [184.93117, 0.30277119313032647], [216.91385, 0.2545604316360098], [218.91086, 0.3215038755594743], [220.9079, 0.16083102367457688]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-GNIYUCBRSA-N", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Lindane", "retention_time": null, "retention_index": 1798.0, "precursor_mz": 281.05078, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "280.043504", "peak_comments": {"84.98393": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "108.96062": "Theoretical m/z 108.960634, Mass diff 0 (0.12 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "146.97615": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "180.93712": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91383": "Theoretical m/z 216.913995, Mass diff 0 (0.76 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "13", "peaks_json": [[84.98393, 0.12743808552662747], [108.96062, 0.204934009242788], [110.95764, 0.1805441408131234], [145.96832, 0.1555417745473629], [146.97615, 0.10705343847465693], [147.96536, 0.10372616589365341], [172.96664, 0.10761468791065139], [180.93712, 1.0], [182.93411, 0.9626849076540578], [184.93114, 0.3142059273939285], [216.91383, 0.2599034801934369], [218.91086, 0.340640567260198], [220.9079, 0.16171462447585847]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-GPIVLXJGSA-N", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "delta-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1842.6, "precursor_mz": 281.05093, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "280.043654", "peak_comments": {"84.98393": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "108.96062": "Theoretical m/z 108.960634, Mass diff 0 (0.12 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "180.93712": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91385": "Theoretical m/z 216.913995, Mass diff 0 (0.67 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "11", "peaks_json": [[84.98393, 0.13729176478711852], [108.96062, 0.21056893250811184], [110.95763, 0.1600108917772944], [145.96832, 0.14426211140229678], [147.96533, 0.10273773160498025], [180.93712, 1.0], [182.93413, 0.9922244956853058], [184.93115, 0.3100645363861578], [216.91385, 0.308632580354543], [218.91084, 0.3884841603462439], [220.9079, 0.1853256752152787]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-DCLYFUHFSA-N", "smiles": "Cl[C@H]1[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "epsilon-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1865.9, "precursor_mz": 281.05087, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "280.043594", "peak_comments": {"84.98395": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "108.96065": "Theoretical m/z 108.960634, Mass diff 0 (0.15 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "180.93716": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.9139": "Theoretical m/z 216.913995, Mass diff 0 (0.44 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "12", "peaks_json": [[84.98395, 0.11514677109813332], [108.96065, 0.15902631880748616], [110.95767, 0.13881215139284905], [145.96837, 0.17433819772737866], [147.96539, 0.1158377700799888], [172.96669, 0.12468671727985782], [180.93716, 1.0], [182.93417, 0.9604029329413964], [184.9312, 0.3096467440121301], [216.9139, 0.19383878522112022], [218.91093, 0.24660810379845877], [220.90796, 0.1192696278694617]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6HCl5", "inchikey": "CEOCDNVZRAIOQZ-UHFFFAOYSA-N", "smiles": "ClC1=CC(Cl)=C(Cl)C(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Pentachlorobenzene", "retention_time": null, "retention_index": 1554.6, "precursor_mz": 247.85138, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "246.84410400000002", "peak_comments": {"247.85138": "Theoretical m/z 247.851548, Mass diff 0 (0.68 ppm), SMILES ClC=1C=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6HCl5]+, Rule of HR False"}, "num_peaks": "7", "peaks_json": [[107.97605, 0.12669927202096], [214.87953, 0.12106185804651452], [242.88576, 0.10591030358100334], [247.85138, 0.624426461427925], [249.84834, 1.0], [251.84531, 0.6362565602567671], [253.84238, 0.2065958379626832]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6Cl6", "inchikey": "CKAPSXZOOQJIBF-UHFFFAOYSA-N", "smiles": "ClC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Hexachlorobenzene", "retention_time": null, "retention_index": 1744.5, "precursor_mz": 281.81253, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "280.805254", "peak_comments": {"176.90585": "Theoretical m/z 176.906558, Mass diff 0 (0 ppm), Formula C6Cl3", "246.84361": "Theoretical m/z 246.843723, Mass diff 0 (0.46 ppm), SMILES *C=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6HCl5-H]+, Rule of HR True", "281.81253": "Theoretical m/z 281.812562, Mass diff 0 (0.11 ppm), SMILES ClC=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6Cl6]+, Rule of HR False"}, "num_peaks": "13", "peaks_json": [[141.9371, 0.2369626242602266], [143.93411, 0.14496105624974515], [176.90585, 0.10266443391796096], [178.90289, 0.10278381055486786], [211.87474, 0.1600980795817937], [213.87176, 0.19777157033881917], [246.84361, 0.17558165690825692], [248.84064, 0.2867803035784051], [250.83769, 0.1798511968576649], [281.81253, 0.5143492690729664], [283.80948, 1.0], [285.80646, 0.7967881436308124], [287.8035, 0.34329247999536966]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H8Cl4", "inchikey": "ZDYJWDIWLRZXDB-UHFFFAOYSA-N", "smiles": "ClC(Cl)=C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,4'-Dichlorodiphenyldichloroethylene", "retention_time": null, "retention_index": 2107.7, "precursor_mz": 315.93729, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "314.930014", "peak_comments": {"176.0619": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "315.93729": "Theoretical m/z 315.93747, Mass diff 0 (0.57 ppm), SMILES ClC(Cl)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H8Cl4]+, Rule of HR False"}, "num_peaks": "8", "peaks_json": [[176.0619, 0.256180944368024], [210.02303, 0.11865352352312271], [245.99974, 1.0], [247.00301, 0.15529878980233494], [247.99667, 0.6509146315878063], [249.99373, 0.10951290221335282], [315.93729, 0.1631848677457494], [317.9343, 0.2064044831477943]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10Cl4", "inchikey": "JWBOIMRXGHLCPP-UHFFFAOYSA-N", "smiles": "ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,4'-Dichlorodiphenyldichloroethane", "retention_time": null, "retention_index": 2185.6, "precursor_mz": 301.05832, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "300.051044", "peak_comments": {"165.06973": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "176.0619": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.03073": "Theoretical m/z 199.030908, Mass diff 0 (0.89 ppm), SMILES *C1=CC=C(C=C1)C(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True", "201.02777": "Theoretical m/z 201.023781, Mass diff -0.005 (0 ppm), Formula C10H11Cl2", "235.00748": "Theoretical m/z 235.007587, Mass diff 0 (0.46 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True"}, "num_peaks": "9", "peaks_json": [[165.06973, 0.584350598804732], [176.0619, 0.1298604133102326], [199.03073, 0.2838833840803587], [200.0386, 0.19955104110719868], [201.02777, 0.12001706628696929], [212.03862, 0.12325646716197533], [235.00748, 1.0], [236.01079, 0.11034039904287411], [237.00444, 0.6310846305365071]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H9Cl5", "inchikey": "CVUGPAFCQJIYDT-UHFFFAOYSA-N", "smiles": "ClC1=CC=C(C=C1)C(C1=CC=CC=C1Cl)C(Cl)(Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,4'-Dichlorodiphenyltrichloroethane", "retention_time": null, "retention_index": 2336.2, "precursor_mz": 321.92813, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "320.920854", "peak_comments": {"165.06979": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "176.06195": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.03081": "Theoretical m/z 199.030908, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1)C(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True", "235.00755": "Theoretical m/z 235.007587, Mass diff 0 (0.16 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True"}, "num_peaks": "11", "peaks_json": [[165.06979, 0.5551509838832829], [176.06195, 0.14979188815851882], [199.03081, 0.17841016698884507], [200.03867, 0.15635927820898882], [212.0387, 0.18236225921782026], [235.00755, 1.0], [236.01086, 0.13846487141545197], [237.00452, 0.6377077382407667], [239.00159, 0.1082383923418258], [245.9997, 0.16072943195798148], [247.99672, 0.10828610184921679]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl4O2", "inchikey": "QIKHBBZEUNSCAF-UHFFFAOYSA-N", "smiles": "ClC1=CC2=C(OC3=C(Cl)C(Cl)=CC=C3O2)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "1,2,7,9-Tetrachlorodibenzo-p-dioxin", "retention_time": null, "retention_index": 2339.3, "precursor_mz": 319.89587, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "318.888594", "peak_comments": {"256.93222": "Theoretical m/z 256.932773, Mass diff 0 (0 ppm), Formula C11H4Cl3O", "260.9263": "Theoretical m/z 260.927687, Mass diff 0.001 (0 ppm), Formula C10H4Cl3O2", "284.92712": "Theoretical m/z 284.927143, Mass diff 0 (0.08 ppm), SMILES *C=1C(Cl)=CC=C2OC=3C=C(Cl)C=C(Cl)C3OC12, Annotation [C12H5Cl3O2-H]+, Rule of HR True", "319.89587": "Theoretical m/z 319.895997, Mass diff 0 (0.4 ppm), SMILES ClC=1C=C(Cl)C=2OC3=C(Cl)C(Cl)=CC=C3OC2C1, Annotation [C12H4Cl4O2]+, Rule of HR False"}, "num_peaks": "11", "peaks_json": [[121.0647, 0.11712516374895796], [193.96837, 0.2691090071851058], [195.96542, 0.19488607042197612], [256.93222, 0.26022686673812073], [258.92932, 0.2220386249057203], [260.9263, 0.15915902504862847], [284.92712, 0.11099202095986661], [286.92426, 0.10528561787940137], [319.89587, 0.34044400778055656], [321.89291, 1.0], [323.88989, 0.38846711126989797]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H7Cl3", "inchikey": "BZTYNSQSZHARAZ-UHFFFAOYSA-N", "smiles": "C1=CC(=CC=C1C2=C(C=C(C=C2)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,4,4'-Trichlorobiphenyl", "retention_time": null, "retention_index": 1905.2, "precursor_mz": 255.96072, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "254.95344400000002", "peak_comments": {"151.05411": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "255.96072": "Theoretical m/z 255.960786, Mass diff 0 (0.26 ppm), SMILES ClC=1C=CC(=CC1)C2=CC=C(Cl)C=C2Cl, Annotation [C12H7Cl3]+, Rule of HR False"}, "num_peaks": "9", "peaks_json": [[150.04633, 0.19675424064870714], [151.05411, 0.10741867997880139], [186.02295, 0.6615747380748548], [188.01996, 0.21788215870051034], [255.96072, 1.0], [256.96405, 0.12984992347004956], [257.9577, 0.9656694610290221], [258.96109, 0.11713529679908387], [259.95474, 0.3100617428074818]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "LAHWLEDBADHJGA-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,2',4,5,5'-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2135.0, "precursor_mz": 323.88284, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "322.875564", "peak_comments": {"288.91412": "Theoretical m/z 288.91399, Mass diff 0 (0.45 ppm), SMILES *C1=CC(Cl)=C(C=C1Cl)C2=CC(Cl)=CC=C2Cl, Annotation [C12H6Cl4-H]+, Rule of HR True", "323.88284": "Theoretical m/z 323.882844, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(Cl)C(=C1)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "14", "peaks_json": [[126.97234, 0.1139760053801036], [127.97086, 0.1285862154467484], [184.00738, 0.2651781445777974], [253.94518, 0.8670228279793929], [255.94218, 0.825204831033351], [257.93924, 0.26642082185720606], [288.91412, 0.2570604940561985], [290.91113, 0.35259211821957104], [292.9082, 0.15617864584076604], [323.88284, 0.5617695117948425], [325.87982, 1.0], [326.88315, 0.10120138105975197], [327.8768, 0.6270619122201133], [329.87387, 0.20061377955846046]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "SXZSFWHOSHAKMN-UHFFFAOYSA-N", "smiles": "C1=CC(=CC=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,3',4,4',5-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2262.5, "precursor_mz": 323.88257, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "322.875294", "peak_comments": {"323.88257": "Theoretical m/z 323.882844, Mass diff 0 (0.85 ppm), SMILES ClC=1C=CC(=CC1)C2=CC(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "9", "peaks_json": [[184.00722, 0.1787996380990768], [253.94498, 0.47230986265774205], [255.94197, 0.4243421250101838], [257.93903, 0.1311869406937006], [323.88257, 0.6252434469776557], [325.87955, 1.0], [326.88287, 0.12558926817973268], [327.87649, 0.5884716975468778], [329.87357, 0.1991025371655954]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "RPUMZMSNLZHIGZ-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C(=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,2',3,4,4',5'-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2356.3, "precursor_mz": 357.84372, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "356.83644400000003", "peak_comments": {"322.87479": "Theoretical m/z 322.875019, Mass diff 0 (0.71 ppm), SMILES *C=1C=C(Cl)C(=CC1Cl)C=2C=CC(Cl)=C(Cl)C2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84372": "Theoretical m/z 357.843873, Mass diff 0 (0.43 ppm), SMILES ClC=1C=CC(=C(Cl)C1Cl)C2=CC(Cl)=C(Cl)C=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "17", "peaks_json": [[143.95274, 0.14435782636369077], [144.95125, 0.1882991243292841], [217.96837, 0.31862367315063145], [219.96539, 0.2029870242125643], [287.9061, 0.6930703722038771], [289.90311, 0.8783236590668821], [290.90637, 0.11433919108504711], [291.90015, 0.3660049117831417], [322.87479, 0.14695576433353946], [324.87183, 0.23626033538665936], [326.86887, 0.14854607954961016], [357.84372, 0.5304308720621329], [359.84067, 1.0], [360.84402, 0.12931632161480763], [361.83768, 0.7826022174954016], [362.8411, 0.10219905959239332], [363.83466, 0.329890068176227]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "MVWHGTYKUMDIHL-UHFFFAOYSA-N", "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,2',4,4',5,5'-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2293.5, "precursor_mz": 367.8283, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "366.821024", "peak_comments": {"108.98398": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "322.87488": "Theoretical m/z 322.875019, Mass diff 0 (0.43 ppm), SMILES *C=1C=C(C(Cl)=CC1Cl)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84375": "Theoretical m/z 357.843873, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(=CC1Cl)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "20", "peaks_json": [[108.98398, 0.11944395091132891], [143.95279, 0.170697498347331], [144.95128, 0.20731272018913255], [145.9498, 0.1502604254202101], [217.96841, 0.365750055622516], [219.96542, 0.22967257145692577], [287.90616, 0.7727412056400431], [288.90942, 0.10509454227071119], [289.90314, 0.9974253577848313], [290.90637, 0.12727472080698266], [291.90021, 0.4722331599831612], [293.89728, 0.10716337973611718], [322.87488, 0.22668296126271914], [324.87186, 0.3732330847527079], [326.8689, 0.23192468311172362], [357.84375, 0.5179800783357102], [359.84073, 1.0], [360.84415, 0.1242162827512577], [361.83774, 0.771675974434451], [363.83472, 0.3284025373471181]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H3Cl7", "inchikey": "WBHQEUPUMONIKF-UHFFFAOYSA-N", "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,2',3,4,4',5,5'-Heptachlorobiphenyl", "retention_time": null, "retention_index": 2504.8, "precursor_mz": 391.80481, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "390.797534", "peak_comments": {"356.83578": "Theoretical m/z 356.836048, Mass diff 0 (0.75 ppm), SMILES *C=1C=C(C(Cl)=CC1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True", "391.80481": "Theoretical m/z 391.804902, Mass diff 0 (0.23 ppm), SMILES ClC=1C=C(Cl)C(=CC1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H3Cl7]+, Rule of HR False"}, "num_peaks": "23", "peaks_json": [[125.96443, 0.10519364740534816], [126.96295, 0.1039246591209955], [160.93321, 0.14225803382314006], [161.93175, 0.23561916699761715], [162.93027, 0.11483723441223193], [251.92937, 0.3757637716772571], [253.92639, 0.3709422367288854], [255.92346, 0.10128636318506751], [321.86694, 0.6255620987225311], [323.86392, 1.0], [324.8671, 0.12798475972994441], [325.86096, 0.5885220164813344], [327.85797, 0.1862573843328038], [356.83578, 0.16020175569234843], [358.83282, 0.267397136450887], [360.82986, 0.2275734503243315], [391.80481, 0.4156872600608949], [393.80167, 0.8739450953137411], [394.80502, 0.12031911900979614], [395.79871, 0.784703261517077], [396.80212, 0.11182765339555202], [397.79572, 0.4226051595181361], [399.79269, 0.11401968328038126]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H6Cl4", "inchikey": "HCWZEPKLWVAEOV-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C=C1Cl)C2=C(C=CC(=C2)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,2',5,5'-Tetrachlorobiphenyl", "retention_time": null, "retention_index": 1967.4, "precursor_mz": 289.92169, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "288.914414", "peak_comments": {"254.95282": "Theoretical m/z 254.952961, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(Cl)C(=C1)C=2C=C(Cl)C=CC2Cl, Annotation [C12H7Cl3-H]+, Rule of HR True", "289.92169": "Theoretical m/z 289.921815, Mass diff 0 (0.43 ppm), SMILES ClC1=CC=C(Cl)C(=C1)C=2C=C(Cl)C=CC2Cl, Annotation [C12H6Cl4]+, Rule of HR False"}, "num_peaks": "14", "peaks_json": [[109.99176, 0.11956254866316096], [150.04626, 0.23743404372439317], [184.00725, 0.11146855820268203], [219.98395, 1.0], [220.98724, 0.1299549538186953], [221.98093, 0.6463700995601327], [223.97798, 0.10699687266493904], [254.95282, 0.4269302843638292], [256.94983, 0.41247469795907615], [258.94696, 0.12808340158087655], [289.92169, 0.6797940185442729], [291.91867, 0.872578333324925], [292.92203, 0.11318539732402363], [293.91571, 0.41955968983383474]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H6Cl4", "inchikey": "CKUBKYSLNCKBOI-UHFFFAOYSA-N", "smiles": "C1=CC(=CC(=C1)Cl)C2=C(C=C(C=C2Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,3',4,6-Tetrachlorobiphenyl", "retention_time": null, "retention_index": 1958.0, "precursor_mz": 289.92172, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "288.914444", "peak_comments": {"289.92172": "Theoretical m/z 289.921815, Mass diff 0 (0.33 ppm), SMILES ClC=1C=CC=C(C1)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H6Cl4]+, Rule of HR False"}, "num_peaks": "10", "peaks_json": [[149.02322, 0.186950241809456], [150.04628, 0.17970502020472892], [219.98398, 0.6878177968060808], [220.98724, 0.10715940930064821], [221.98097, 0.4227938932709468], [289.92172, 0.8007852565584458], [290.92511, 0.11325929556235725], [291.9187, 1.0], [292.92203, 0.14498303172651028], [293.91571, 0.4723283060392258]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H6Cl4", "inchikey": "HDULUCZRGGWTMZ-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C(=C1)Cl)C2=CC(=CC(=C2)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,3',5',6-Tetrachlorobiphenyl", "retention_time": null, "retention_index": 1964.7, "precursor_mz": 289.92172, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "288.914444", "peak_comments": {"254.9529": "Theoretical m/z 254.952961, Mass diff 0 (0.24 ppm), SMILES *C1=CC=CC(Cl)=C1C=2C=C(Cl)C=C(Cl)C2, Annotation [C12H7Cl3-H]+, Rule of HR True", "289.92172": "Theoretical m/z 289.921815, Mass diff 0 (0.33 ppm), SMILES ClC=1C=C(Cl)C=C(C1)C=2C(Cl)=CC=CC2Cl, Annotation [C12H6Cl4]+, Rule of HR False"}, "num_peaks": "10", "peaks_json": [[150.04626, 0.18666041219279686], [219.98396, 0.7420163556850798], [220.98727, 0.10269741878905546], [221.98094, 0.48662445791189646], [254.9529, 0.1141148796956125], [256.94998, 0.11130339958627042], [289.92172, 0.7911178382696651], [291.9187, 1.0], [292.92203, 0.13254535673106965], [293.91568, 0.4014158193858514]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "SUOAMBOBSWRMNQ-UHFFFAOYSA-N", "smiles": "ClC1=CC(Cl)=C(C=C1)C1=C(Cl)C(Cl)=CC(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,2',3,4',5-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2134.2, "precursor_mz": 323.88272, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "322.875444", "peak_comments": {"108.98399": "Theoretical m/z 108.983957, Mass diff 0 (0.31 ppm), SMILES *C1=CC=C(*)C(Cl)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "288.914": "Theoretical m/z 288.91399, Mass diff 0 (0.04 ppm), SMILES *C1=C(Cl)C=C(Cl)C=C1C=2C=CC(Cl)=CC2Cl, Annotation [C12H6Cl4-H]+, Rule of HR True", "323.88272": "Theoretical m/z 323.882844, Mass diff 0 (0.38 ppm), SMILES ClC=1C=CC(=C(Cl)C1)C2=CC(Cl)=CC(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "19", "peaks_json": [[108.98399, 0.10010905345871565], [126.97229, 0.144272806202161], [127.9708, 0.14053400754928005], [184.00729, 0.3294525483551339], [186.00435, 0.10871169991761895], [217.96838, 0.10513255513723739], [253.94508, 1.0], [254.94836, 0.13549704571376575], [255.94206, 0.9678750919777395], [256.9454, 0.12237433538074367], [257.93912, 0.3051480788358078], [288.914, 0.4082757165290239], [290.91101, 0.5182461418930295], [292.90805, 0.24761612065216854], [323.88272, 0.611410470123654], [325.87967, 0.971118588277785], [326.883, 0.12489663961157653], [327.87665, 0.6057319947617469], [329.87372, 0.19973815019105043]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "BQENMISTWGTJIJ-UHFFFAOYSA-N", "smiles": "ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,3,3',4,5-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2258.7, "precursor_mz": 323.88266, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "322.875384", "peak_comments": {"323.88266": "Theoretical m/z 323.882844, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=C(C1)C2=CC(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "8", "peaks_json": [[184.00726, 0.2184289123482352], [253.94501, 0.5555143003416603], [255.94203, 0.5326602426570348], [257.93909, 0.16377894634762327], [323.88266, 0.6293139761323833], [325.87961, 1.0], [327.87656, 0.6337241179947721], [329.87363, 0.20111698346967805]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "MXVAYAXIPRGORY-UHFFFAOYSA-N", "smiles": "ClC1=CC(=CC(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "3,3',4,5,5'-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2316.2, "precursor_mz": 323.88278, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "322.87550400000003", "peak_comments": {"323.88278": "Theoretical m/z 323.882844, Mass diff 0 (0.2 ppm), SMILES ClC=1C=C(Cl)C=C(C1)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "9", "peaks_json": [[184.00734, 0.17586729353059583], [253.9451, 0.46088696200599566], [255.94211, 0.44144316841605397], [257.93915, 0.13953787833547612], [323.88278, 0.627164070596918], [325.87973, 1.0], [326.88306, 0.127401931547596], [327.87665, 0.6277911537364534], [329.87369, 0.20088246943049248]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "PITHIPNORFGJPI-UHFFFAOYSA-N", "smiles": "ClC1=CC(Cl)=C(C(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,3',4,4',5',6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2305.4, "precursor_mz": 357.84381, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "356.83653400000003", "peak_comments": {"357.84381": "Theoretical m/z 357.843873, Mass diff 0 (0.18 ppm), SMILES ClC1=CC(Cl)=C(C(Cl)=C1)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "13", "peaks_json": [[143.95281, 0.12186479809128566], [144.95129, 0.15084134008401126], [145.94981, 0.11475556872011321], [217.96841, 0.2681144200349916], [219.96544, 0.16696852719929164], [287.90616, 0.5579816661635268], [289.90314, 0.7099100408384966], [291.90018, 0.3437775651435183], [357.84381, 0.523764169746294], [359.84076, 1.0], [360.84412, 0.1268884227519468], [361.83771, 0.785287662262603], [363.83475, 0.3267529677769785]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "JHJMZCXLJXRCHK-UHFFFAOYSA-N", "smiles": "ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,3,3',4,5,6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2357.8, "precursor_mz": 357.84369, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "356.836414", "peak_comments": {"357.84369": "Theoretical m/z 357.843873, Mass diff 0 (0.51 ppm), SMILES ClC=1C=CC=C(C1)C2=C(Cl)C(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "15", "peaks_json": [[143.95274, 0.15132014320375844], [144.95126, 0.12949638913900952], [217.96834, 0.35604153693235996], [219.96535, 0.22503870916652924], [287.90607, 0.6502192352411409], [288.90939, 0.1014972467115987], [289.90305, 0.8121455160810562], [290.9064, 0.11906080693812211], [291.90012, 0.3805620953764327], [357.84369, 0.5513754220069388], [359.84064, 1.0], [360.84399, 0.14428620619443422], [361.83758, 0.783697090151979], [362.841, 0.10949574069734469], [363.8346, 0.31273539429709135]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "HAZQOLYHFUUJJN-UHFFFAOYSA-N", "smiles": "ClC1=CC=C(Cl)C(=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,3,3',4',5',6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2356.1, "precursor_mz": 357.84381, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "356.83653400000003", "peak_comments": {"357.84381": "Theoretical m/z 357.843873, Mass diff 0 (0.18 ppm), SMILES ClC1=CC=C(Cl)C(=C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "14", "peaks_json": [[143.95281, 0.11765425970710866], [144.95131, 0.15066335395025868], [145.9498, 0.10964891075316306], [217.9684, 0.2721105823389672], [219.96542, 0.17258976047659536], [287.90616, 0.548282176898278], [289.90314, 0.7180832290813438], [291.90018, 0.3425441019963851], [357.84381, 0.5181126563536642], [359.84076, 1.0], [360.84412, 0.12112084102657891], [361.83771, 0.7953391578255142], [362.8411, 0.10102257339307637], [363.83472, 0.3337230947178776]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "ZAGRQXMWMRUYRB-UHFFFAOYSA-N", "smiles": "ClC1=CC=C(C=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,3,3',4',5,6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2360.8, "precursor_mz": 357.84372, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "356.83644400000003", "peak_comments": {"357.84372": "Theoretical m/z 357.843873, Mass diff 0 (0.43 ppm), SMILES ClC=1C=CC(=CC1Cl)C2=C(Cl)C(Cl)=CC(Cl)=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "11", "peaks_json": [[143.95276, 0.10194138585975374], [144.95126, 0.11834447359393176], [217.96837, 0.2343739216884521], [219.96538, 0.18259496392875968], [287.9061, 0.5451058033039716], [289.90308, 0.6357453589470978], [291.90015, 0.27893575588576824], [357.84372, 0.4677077884474014], [359.8407, 1.0], [361.83765, 0.7728497029986188], [363.83469, 0.3310555226054107]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H3Cl7", "inchikey": "SSTJUBQGYXNFFP-UHFFFAOYSA-N", "smiles": "ClC1=CC(=CC(Cl)=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,3,3',4',5,5',6-Heptachlorobiphenyl", "retention_time": null, "retention_index": 2504.6, "precursor_mz": 391.8049, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "390.797624", "peak_comments": {"391.8049": "Theoretical m/z 391.804902, Mass diff 0 (0 ppm), SMILES ClC=1C=C(Cl)C(Cl)=C(C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H3Cl7]+, Rule of HR False"}, "num_peaks": "14", "peaks_json": [[160.93323, 0.11466256087968972], [161.93172, 0.1511312870266689], [162.93024, 0.11911991420769333], [251.92937, 0.3115512336518687], [253.92639, 0.30397417964981344], [321.86694, 0.4805559537785768], [323.86392, 0.8262286041228353], [325.86093, 0.5315069749300312], [327.858, 0.16546971051123657], [391.8049, 0.3772814681212785], [393.8017, 1.0], [395.79868, 0.9570116096002315], [397.79565, 0.5034961290569777], [399.79269, 0.15857337571287303]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H24O3", "inchikey": "SMKRKQBMYOFFMU-UHFFFAOYSA-N", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "cis-Prallethrin", "retention_time": null, "retention_index": 2097.0, "precursor_mz": 286.00912, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "285.001844", "peak_comments": {"77.03854": "Theoretical m/z 77.038575, Mass diff 0 (0.46 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-3H]+, Rule of HR True", "79.05421": "Theoretical m/z 79.054226, Mass diff 0 (0.2 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-H]+, Rule of HR True", "81.06987": "Theoretical m/z 81.069878, Mass diff 0 (-0.09 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05422": "Theoretical m/z 91.054223, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-3H]+, Rule of HR True", "93.06988": "Theoretical m/z 93.069873, Mass diff 0 (0.07 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-H]+, Rule of HR True", "95.08552": "Theoretical m/z 95.085524, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10+H]+, Rule of HR True", "103.05421": "Theoretical m/z 103.054229, Mass diff 0 (0.18 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-5H]+, Rule of HR True", "105.06987": "Theoretical m/z 105.069879, Mass diff 0 (0.08 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-3H]+, Rule of HR True", "123.11674": "Theoretical m/z 123.116825, Mass diff 0 (0.69 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True"}, "num_peaks": "10", "peaks_json": [[77.03854, 0.2490465293668955], [79.05421, 0.4322654462242563], [81.06987, 0.8927383676582761], [91.05422, 0.17621662852784134], [93.06988, 0.1086651411136537], [95.08552, 0.21961098398169338], [103.05421, 0.19533943554538521], [105.06987, 0.26085430968726164], [123.11674, 1.0], [124.12013, 0.10585812356979404]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H24O3", "inchikey": "SMKRKQBMYOFFMU-UHFFFAOYSA-N", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "trans-Prallethrin", "retention_time": null, "retention_index": 2102.2, "precursor_mz": 299.06155, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "298.054274", "peak_comments": {"77.03857": "Theoretical m/z 77.038575, Mass diff 0 (0.07 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-3H]+, Rule of HR True", "79.05423": "Theoretical m/z 79.054226, Mass diff 0 (0.06 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-H]+, Rule of HR True", "81.06989": "Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05425": "Theoretical m/z 91.054223, Mass diff 0 (0.29 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-3H]+, Rule of HR True", "95.08554": "Theoretical m/z 95.085524, Mass diff 0 (0.17 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10+H]+, Rule of HR True", "103.05423": "Theoretical m/z 103.054229, Mass diff 0 (0.01 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-5H]+, Rule of HR True", "105.0699": "Theoretical m/z 105.069879, Mass diff 0 (0.2 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-3H]+, Rule of HR True", "123.11678": "Theoretical m/z 123.116825, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True"}, "num_peaks": "9", "peaks_json": [[77.03857, 0.25578856152512996], [79.05423, 0.49189774696707106], [81.06989, 0.8716031195840555], [91.05425, 0.18207105719237435], [95.08554, 0.2644887348353553], [103.05423, 0.19050259965337954], [105.0699, 0.22903812824956674], [123.11678, 1.0], [124.12021, 0.12684575389948008]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H26O3", "inchikey": "VEMKTZHHVJILDY-WOJBJXKFSA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "cis-Resmethrin", "retention_time": null, "retention_index": 2394.5, "precursor_mz": 338.18805, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "337.180774", "peak_comments": {"71.08552": "Theoretical m/z 71.085524, Mass diff 0 (0.05 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10+H]+, Rule of HR True", "79.05422": "Theoretical m/z 79.054228, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06989": "Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.0855": "Theoretical m/z 83.085529, Mass diff 0 (0.35 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True", "85.10119": "Theoretical m/z 85.101179, Mass diff 0 (0.13 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12+H]+, Rule of HR True", "91.05424": "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "95.08553": "Theoretical m/z 95.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054223, Mass diff 0 (0.03 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-3H]+, Rule of HR True", "123.11678": "Theoretical m/z 123.116825, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "128.06203": "Theoretical m/z 128.062054, Mass diff 0 (0.19 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-4H]+, Rule of HR False", "129.06982": "Theoretical m/z 129.069879, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-3H]+, Rule of HR True", "141.06978": "Theoretical m/z 141.069879, Mass diff 0 (0.7 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-3H]+, Rule of HR True", "143.08548": "Theoretical m/z 143.085529, Mass diff 0 (0.34 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-H]+, Rule of HR True", "171.08034": "Theoretical m/z 171.080448, Mass diff 0 (0.63 ppm), SMILES *CC1=COC(=C1)CC=2C=CC=CC2, Annotation [C12H12O-H]+, Rule of HR True"}, "num_peaks": "15", "peaks_json": [[71.08552, 0.11941837275072957], [79.05422, 0.13118162048878323], [81.06989, 0.5417009385809738], [83.0855, 0.13361539588286328], [85.10119, 0.1362745208504693], [91.05424, 0.20537233383285822], [95.08553, 0.15193631621052156], [115.05422, 0.270211039875607], [123.11678, 0.47303128978828407], [128.06203, 1.0], [129.06982, 0.1748938040134759], [141.06978, 0.21640882919629076], [143.08548, 0.7566393618100078], [171.08034, 0.22246509898480016], [172.08814, 0.12959853973476354]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H26O3", "inchikey": "VEMKTZHHVJILDY-VQTJNVASSA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "trans-Resmethrin", "retention_time": null, "retention_index": 2407.6, "precursor_mz": 326.96612, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "325.958844", "peak_comments": {"79.05426": "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05428": "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "95.08557": "Theoretical m/z 95.085527, Mass diff 0 (0.45 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "115.05426": "Theoretical m/z 115.054223, Mass diff 0 (0.32 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-3H]+, Rule of HR True", "123.11682": "Theoretical m/z 123.116825, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "128.06206": "Theoretical m/z 128.062054, Mass diff 0 (0.05 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-4H]+, Rule of HR False", "141.06987": "Theoretical m/z 141.069879, Mass diff 0 (0.06 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-3H]+, Rule of HR True", "143.08553": "Theoretical m/z 143.085529, Mass diff 0 (0.01 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-H]+, Rule of HR True", "171.08035": "Theoretical m/z 171.080448, Mass diff 0 (0.57 ppm), SMILES *CC1=COC(=C1)CC=2C=CC=CC2, Annotation [C12H12O-H]+, Rule of HR True"}, "num_peaks": "12", "peaks_json": [[79.05426, 0.14477662959164891], [81.06992, 0.5882551953231137], [91.05428, 0.2173998404810111], [95.08557, 0.12247026548517438], [115.05426, 0.2763622658708247], [123.11682, 0.5740352168844715], [128.06206, 1.0], [129.06545, 0.1784929837939225], [141.06987, 0.21189205297432795], [143.08553, 0.6698412698412698], [171.08035, 0.19726012989403383], [172.08826, 0.1101943151639452]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H25NO4", "inchikey": "CXBMCYHAMVGWJQ-HUUCEWRRSA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "cis-Tetramethrin", "retention_time": null, "retention_index": 2448.8, "precursor_mz": 327.03519, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "326.027914", "peak_comments": {"135.04404": "Theoretical m/z 135.044061, Mass diff 0 (0.16 ppm), SMILES *C(=O)C1=C(C(*)=O)CCCC1, Annotation [C8H10O2-3H]+, Rule of HR True", "164.07051": "Theoretical m/z 164.070606, Mass diff 0 (0.58 ppm), SMILES *CN1C(=O)C2=C(C1=O)CCCC2, Annotation [C9H11NO2-H]+, Rule of HR True"}, "num_peaks": "3", "peaks_json": [[135.04404, 0.11607213506261824], [164.07051, 1.0], [165.07387, 0.10446204421042031]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H25NO4", "inchikey": "CXBMCYHAMVGWJQ-CABCVRRESA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "trans-Tetramethrin", "retention_time": null, "retention_index": 2468.0, "precursor_mz": 327.03525, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "326.02797400000003", "peak_comments": {"79.05426": "Theoretical m/z 79.054223, Mass diff 0 (0.46 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-3H]+, Rule of HR True", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "107.04917": "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "123.11681": "Theoretical m/z 123.116825, Mass diff 0 (0.12 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "135.04407": "Theoretical m/z 135.044061, Mass diff 0 (0.07 ppm), SMILES *C(=O)C1=C(C(*)=O)CCCC1, Annotation [C8H10O2-3H]+, Rule of HR True", "164.07054": "Theoretical m/z 164.070606, Mass diff 0 (0.4 ppm), SMILES *CN1C(=O)C2=C(C1=O)CCCC2, Annotation [C9H11NO2-H]+, Rule of HR True"}, "num_peaks": "7", "peaks_json": [[79.05426, 0.15483202084206685], [81.06992, 0.19882971728029697], [107.04917, 0.18171135304251004], [123.11681, 0.17848686661427257], [135.04407, 0.1242956593195492], [164.07054, 1.0], [165.07394, 0.1358851419432427]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H22ClF3O2", "inchikey": "OMFRMAHOUUJSGP-IRHGGOMRSA-N", "smiles": "CC1=C(C=CC=C1COC(=O)[C@@H]1[C@H](\\C=C(/Cl)C(F)(F)F)C1(C)C)C1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Bifenthrin", "retention_time": null, "retention_index": 2464.2, "precursor_mz": 355.06982, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "354.062544", "peak_comments": {"165.06984": "Theoretical m/z 165.069879, Mass diff 0 (0.24 ppm), SMILES *C1=C(C=CC=C1C*)C=2C=CC=CC2, Annotation [C13H12-3H]+, Rule of HR True", "166.07752": "Theoretical m/z 166.077704, Mass diff 0 (1.11 ppm), SMILES *C1=CC=CC(C=2C=CC=CC2)=C1C, Annotation [C13H12-2H]+, Rule of HR False", "179.08542": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "181.10103": "Theoretical m/z 181.101169, Mass diff 0 (0.77 ppm), SMILES *CC1=CC=CC(C=2C=CC=CC2)=C1C, Annotation [C14H14-H]+, Rule of HR True"}, "num_peaks": "6", "peaks_json": [[165.06984, 0.621564578609167], [166.07752, 0.7657504519268457], [167.08099, 0.1262454620172233], [179.08542, 0.10610962100334094], [181.10103, 1.0], [182.10442, 0.13922533078281138]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H23NO3", "inchikey": "XQUXKZZNEFRCAW-UHFFFAOYSA-N", "smiles": "CC1(C)C(C(=O)OC(C#N)C2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Fenpropathrin", "retention_time": null, "retention_index": 2481.2, "precursor_mz": 349.16678, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "348.159504", "peak_comments": {"97.1012": "Theoretical m/z 97.101177, Mass diff 0 (0.24 ppm), SMILES *C1C(C)(C)C1(C)C, Annotation [C7H14-H]+, Rule of HR True", "125.09609": "Theoretical m/z 125.096088, Mass diff 0 (0.02 ppm), SMILES *C(=O)C1C(C)(C)C1(C)C, Annotation [C8H14O-H]+, Rule of HR True", "141.06982": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06973": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "180.08066": "Theoretical m/z 180.08078, Mass diff 0 (-0.67 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06464": "Theoretical m/z 181.064798, Mass diff 0 (0.87 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "210.06744": "Theoretical m/z 210.067532, Mass diff 0 (0.44 ppm), SMILES *OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C14H14O2-4H]+, Rule of HR False"}, "num_peaks": "11", "peaks_json": [[97.1012, 0.3281252992326541], [125.09609, 0.17618566686926293], [141.06982, 0.11818114927513881], [152.06195, 0.18774978052072278], [153.06973, 0.1101055214031353], [180.08066, 0.17173207703495844], [181.06464, 1.0], [182.06801, 0.1425798869291145], [209.08347, 0.16276643675519417], [210.06744, 0.129631365529003], [265.0733, 0.25570973701796457]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H26O3", "inchikey": "SBNFWQZLDJGRLK-SFTDATJTSA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "cis-Phenothrin", "retention_time": null, "retention_index": 2517.1, "precursor_mz": 344.97644, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "343.96916400000003", "peak_comments": {"79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "89.03856": "Theoretical m/z 89.038575, Mass diff 0 (0.17 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True", "91.05427": "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "123.1168": "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "153.06979": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08546": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "165.06982": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "181.06467": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "183.08037": "Theoretical m/z 183.080448, Mass diff 0 (0.42 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True"}, "num_peaks": "16", "peaks_json": [[79.05424, 0.18103173233329672], [81.06992, 0.7301574848451564], [89.03856, 0.10629573258435193], [91.05427, 0.11011386400129712], [95.08556, 0.14984335200556506], [115.05421, 0.12745759520484537], [123.1168, 0.8356111363909766], [124.12017, 0.10623296878023777], [153.06979, 0.2483772941477983], [154.07768, 0.10013441914714451], [155.08546, 0.15347842232717726], [165.06982, 0.2071205535767523], [168.05693, 0.23700135465210545], [181.06467, 0.11844575899745284], [183.08037, 1.0], [184.08824, 0.26381718995988346]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H26O3", "inchikey": "SBNFWQZLDJGRLK-UHFFFAOYSA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "trans-Phenothrin", "retention_time": null, "retention_index": 2532.4, "precursor_mz": 344.97592, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "343.968644", "peak_comments": {"79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05425": "Theoretical m/z 91.054226, Mass diff 0 (0.27 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "95.08554": "Theoretical m/z 95.085527, Mass diff 0 (0.14 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "123.1168": "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "153.06978": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08539": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "165.06981": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "181.06467": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "183.08034": "Theoretical m/z 183.080448, Mass diff 0 (0.59 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True"}, "num_peaks": "15", "peaks_json": [[79.05424, 0.2212694825617967], [81.0699, 0.7819770286326678], [91.05425, 0.11592502853947767], [95.08554, 0.1661335414579596], [115.05424, 0.10376954080562868], [123.1168, 1.0], [124.12022, 0.1092339771218228], [153.06978, 0.24717983365561588], [154.07761, 0.10073270740628568], [155.08539, 0.15112876546373738], [165.06981, 0.20661999394264147], [168.0569, 0.24452042028749155], [181.06467, 0.14259837383221116], [183.08034, 0.9423153088087971], [184.08366, 0.260331290916292]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C24H25NO3", "inchikey": "FJDPATXIBIBRIM-UHFFFAOYSA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "cis-Cyphenothrin", "retention_time": null, "retention_index": 2652.8, "precursor_mz": 375.18237, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "374.175094", "peak_comments": {"77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06992": "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "121.10117": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11679": "Theoretical m/z 123.116825, Mass diff 0 (0.28 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "153.06972": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "180.08072": "Theoretical m/z 180.08078, Mass diff 0 (-0.33 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True"}, "num_peaks": "14", "peaks_json": [[77.03858, 0.11206461383139828], [79.05424, 0.25956270432987727], [81.0699, 0.9871316776391426], [91.05426, 0.1196312613810255], [93.06992, 0.10701137243604822], [95.08556, 0.229211541053622], [121.10117, 0.26194132214149607], [123.11679, 1.0], [124.12021, 0.10449796628177106], [152.06197, 0.2242058720145043], [153.06972, 0.1266376122905825], [180.08072, 0.11234476215143338], [181.06468, 0.6705297181866475], [209.08353, 0.10903319757592415]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C24H25NO3", "inchikey": "FJDPATXIBIBRIM-QFMSAKRMSA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "trans-Cyphenothrin", "retention_time": null, "retention_index": 2656.7, "precursor_mz": 365.31995, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "364.312674", "peak_comments": {"77.03859": "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06995": "Theoretical m/z 93.069877, Mass diff 0 (0.79 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "121.10118": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11681": "Theoretical m/z 123.116825, Mass diff 0 (0.12 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "153.06979": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "180.08069": "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True"}, "num_peaks": "14", "peaks_json": [[77.03859, 0.11065027172558209], [79.05425, 0.24311649299496435], [81.06992, 0.9506375579598145], [91.05428, 0.11884878097422347], [93.06995, 0.10080333549384254], [95.08556, 0.22104190556912798], [121.10118, 0.2527234880590318], [123.11681, 1.0], [124.12022, 0.101638455402104], [152.06198, 0.22234132721743033], [153.06979, 0.10410018946003889], [180.08069, 0.10850638181183626], [181.06468, 0.646750511043526], [209.08356, 0.10535286932243107]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C26H23F2NO4", "inchikey": "GBIHOLCMZGAKNG-UHFFFAOYSA-N", "smiles": "CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Flucythrinate_isomer1", "retention_time": null, "retention_index": 2833.7, "precursor_mz": 451.1593, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "450.152024", "peak_comments": {"107.0492": "Theoretical m/z 107.049141, Mass diff 0 (0.55 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "157.04596": "Theoretical m/z 157.045948, Mass diff 0 (0.08 ppm), SMILES *C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C8H8F2O-H]+, Rule of HR True", "181.06477": "Theoretical m/z 181.064798, Mass diff 0 (0.15 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "199.0929": "Theoretical m/z 199.092899, Mass diff 0 (0.01 ppm), SMILES *C(C1=CC=C(OC(F)F)C=C1)C(C)C, Annotation [C11H14F2O-H]+, Rule of HR True"}, "num_peaks": "8", "peaks_json": [[107.0492, 0.28126786850934826], [152.06204, 0.11462277891057385], [157.04596, 1.0], [181.06477, 0.45840211023723987], [184.03307, 0.19032996731074214], [199.0929, 0.4239705041481913], [225.04298, 0.32955195218521754], [225.07846, 0.32934562147349794]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C26H23F2NO4", "inchikey": "GBIHOLCMZGAKNG-UHFFFAOYSA-N", "smiles": "CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Flucythrinate_isomer2", "retention_time": null, "retention_index": 2862.3, "precursor_mz": 451.15881, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "450.151534", "peak_comments": {"107.04916": "Theoretical m/z 107.049141, Mass diff 0 (0.18 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "157.04588": "Theoretical m/z 157.045948, Mass diff 0 (0.43 ppm), SMILES *C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C8H8F2O-H]+, Rule of HR True", "181.06467": "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "199.0928": "Theoretical m/z 199.092899, Mass diff 0 (0.5 ppm), SMILES *C(C1=CC=C(OC(F)F)C=C1)C(C)C, Annotation [C11H14F2O-H]+, Rule of HR True"}, "num_peaks": "7", "peaks_json": [[107.04916, 0.2662992801291935], [157.04588, 1.0], [181.06467, 0.33440143061777505], [184.03294, 0.1652637245330876], [199.0928, 0.3905677764294773], [225.04286, 0.23083127286661861], [225.07837, 0.2601808344662099]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C25H22ClNO3", "inchikey": "NYPJDWWKZLNGGM-RPWUZVMVSA-N", "smiles": "CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "cis-Fenvalerate", "retention_time": null, "retention_index": 2945.0, "precursor_mz": 419.1279, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "418.120624", "peak_comments": {"115.05422": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "125.01525": "Theoretical m/z 125.015255, Mass diff 0 (0.04 ppm), SMILES *C(*)C1=CC=C(Cl)C=C1, Annotation [C7H7Cl-H]+, Rule of HR True", "141.06985": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "167.06209": "Theoretical m/z 167.062198, Mass diff 0 (0.65 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C(C)C, Annotation [C10H13Cl-H]+, Rule of HR True", "169.06471": "Theoretical m/z 169.064792, Mass diff 0 (0.49 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "181.06465": "Theoretical m/z 181.064798, Mass diff 0 (0.82 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "225.04283": "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl"}, "num_peaks": "13", "peaks_json": [[115.05422, 0.13834418866958106], [125.01525, 1.0], [126.01859, 0.1006623852114002], [127.01228, 0.32405119542549976], [141.06985, 0.11812908078993653], [152.00226, 0.2683253513372186], [152.06195, 0.11785334721816951], [167.06209, 0.18376884067864369], [169.06471, 0.14544544356965217], [181.06465, 0.42773326480149415], [209.08351, 0.10335101062154273], [225.04283, 0.5379544138341512], [225.07832, 0.5269313173550636]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C25H22ClNO3", "inchikey": "NYPJDWWKZLNGGM-UHFFFAOYSA-N", "smiles": "CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "trans-Fenvalerate", "retention_time": null, "retention_index": 2965.3, "precursor_mz": 419.12869, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "418.121414", "peak_comments": {"125.01526": "Theoretical m/z 125.015255, Mass diff 0 (0.04 ppm), SMILES *C(*)C1=CC=C(Cl)C=C1, Annotation [C7H7Cl-H]+, Rule of HR True", "141.06985": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "167.06207": "Theoretical m/z 167.062198, Mass diff 0 (0.77 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C(C)C, Annotation [C10H13Cl-H]+, Rule of HR True", "181.06467": "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "225.04283": "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl"}, "num_peaks": "8", "peaks_json": [[125.01526, 1.0], [127.01229, 0.2448858925616286], [141.06985, 0.12025130391985228], [167.06207, 0.1791068933510823], [169.03462, 0.11994080748890966], [181.06467, 0.3667458322460453], [225.04283, 0.49084531001747367], [225.07834, 0.28912502766391074]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Br2NO3", "inchikey": "OWZREIFADZCYQD-NSHGMRRFSA-N", "smiles": "CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Deltamethrin", "retention_time": null, "retention_index": 3045.5, "precursor_mz": 489.12466, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "488.117384", "peak_comments": {"77.03859": "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.0621": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06994": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "147.06555": "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO", "180.08067": "Theoretical m/z 180.08078, Mass diff 0 (-0.61 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.0647": "Theoretical m/z 181.064798, Mass diff 0 (0.54 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "254.90257": "Theoretical m/z 254.902014, Mass diff -0.001 (0 ppm), Formula C6H9Br2O", "266.99918": "Theoretical m/z 267.002067, Mass diff 0.002 (0 ppm), Formula C12H12BrO2"}, "num_peaks": "15", "peaks_json": [[77.03859, 0.17871327345759805], [91.05428, 0.34011824705510674], [92.0621, 0.11608069684524078], [93.06994, 0.2044274946969355], [147.06555, 0.10369183553730198], [171.98817, 0.5830888658211851], [180.08067, 0.19115855034526336], [181.0647, 1.0], [182.06799, 0.10088233966692242], [191.00095, 0.10227016292819426], [207.03229, 0.4587263618720946], [229.00143, 0.11325991785891591], [252.90463, 0.28197635058897863], [254.90257, 0.10021663582614974], [266.99918, 0.15253644446450332]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11Cl3NO4P", "inchikey": "OTMOUPHCTWPNSL-UHFFFAOYSA-N", "smiles": "CCOP(=O)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Chlorpyrifos oxon", "retention_time": null, "retention_index": 1968.1, "precursor_mz": 307.92197, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "306.914694", "peak_comments": {"97.97922": "Theoretical m/z 97.979752, Mass diff 0 (0 ppm), Formula C4HClN", "98.98415": "Theoretical m/z 98.98472, Mass diff 0 (0 ppm), Formula H4O4P", "106.94496": "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2", "109.0049": "Theoretical m/z 109.004909, Mass diff 0 (0.08 ppm), SMILES *OP(*)(=O)OCC, Annotation [C2H7O3P-H]+, Rule of HR True", "168.92459": "Theoretical m/z 168.922426, Mass diff -0.003 (0 ppm), Formula H4Cl2O4P", "196.91951": "Theoretical m/z 196.919648, Mass diff 0 (0.7 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H2Cl3NO]+, Rule of HR False", "241.91696": "Theoretical m/z 241.917675, Mass diff 0 (0 ppm), Formula C5H3Cl2NO4P", "243.91408": "Theoretical m/z 243.912372, Mass diff -0.002 (0 ppm), Formula C9HCl3NO", "269.94836": "Theoretical m/z 269.948413, Mass diff 0 (0.2 ppm), SMILES *OP(=O)(OC1=NC(Cl)=C(Cl)C=C1*)OCC, Annotation [C7H8Cl2NO4P-H]+, Rule of HR True", "271.94546": "Theoretical m/z 271.941302, Mass diff -0.005 (0 ppm), Formula C4H10Cl3NO4P", "277.89368": "Theoretical m/z 277.893812, Mass diff 0 (0.48 ppm), SMILES *OP(=O)(O*)OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H3Cl3NO4P+H]+, Rule of HR True", "279.89072": "Theoretical m/z 279.888873, Mass diff -0.002 (0 ppm), Formula C8H2Cl3NO2P", "297.97955": "Theoretical m/z 297.979725, Mass diff 0 (0.59 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(=O)(OCC)OCC, Annotation [C9H12Cl2NO4P-H]+, Rule of HR True"}, "num_peaks": "19", "peaks_json": [[97.97922, 0.13879261662477438], [98.98415, 0.24827355840742915], [106.94496, 0.15296032598465303], [108.94201, 0.11051071667164945], [109.0049, 0.43091834512591676], [168.92459, 0.2433996596944632], [170.9216, 0.24906342158393405], [196.91951, 0.5189364160142913], [198.91653, 0.4678573669505007], [200.91356, 0.15024009625996096], [241.91696, 1.0], [243.91408, 0.6419760605020429], [245.9111, 0.10030524151727549], [269.94836, 0.7031406288639627], [271.94546, 0.4550128629587389], [277.89368, 0.13607976879892814], [279.89072, 0.13491527425599686], [297.97955, 0.3228122820032997], [299.97653, 0.20004023134870982]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H19ClF3NO3", "inchikey": "ZXQYGBMAQZUVMI-GCMPRSNUSA-N", "smiles": "CC1(C)[C@@H](\\C=C(/Cl)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "lambda-Cyhalothrin", "retention_time": null, "retention_index": 2585.3, "precursor_mz": 449.1003, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "448.093024", "peak_comments": {"141.05103": "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2", "152.062": "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN", "161.05722": "Theoretical m/z 161.05726, Mass diff 0 (0.25 ppm), SMILES *C(=CC1C(*)C1(C)C)C(F)(F)F, Annotation [C8H11F3-3H]+, Rule of HR True", "180.08073": "Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.0647": "Theoretical m/z 181.064798, Mass diff 0 (0.54 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "197.03386": "Theoretical m/z 197.033939, Mass diff 0 (0.4 ppm), SMILES *C1C(C=C(Cl)C(F)(F)F)C1(C)C, Annotation [C8H10ClF3-H]+, Rule of HR True"}, "num_peaks": "8", "peaks_json": [[141.05103, 0.4631929584399054], [152.062, 0.12213888588685952], [161.05722, 0.14425399570109393], [180.08073, 0.15807774055261356], [181.0647, 1.0], [182.06804, 0.1305368829328626], [197.03386, 0.2771608007012741], [209.08357, 0.1316406690923064]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H14ClF7O2", "inchikey": "ZFHGXWPMULPQSE-WTKPLQERSA-N", "smiles": "CC1=C(F)C(F)=C(COC(=O)C2C(\\C=C(/Cl)C(F)(F)F)C2(C)C)C(F)=C1F", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Tefluthrin", "retention_time": null, "retention_index": 1811.8, "precursor_mz": 383.08758, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "382.080304", "peak_comments": {"127.03537": "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2", "141.051": "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2", "161.05719": "Theoretical m/z 161.05726, Mass diff 0 (0.43 ppm), SMILES *C(=CC1C(*)C1(C)C)C(F)(F)F, Annotation [C8H11F3-3H]+, Rule of HR True", "177.03206": "Theoretical m/z 177.032184, Mass diff 0 (0.7 ppm), SMILES *CC1=C(F)C(F)=C(C(F)=C1F)C, Annotation [C8H6F4-H]+, Rule of HR True", "197.03381": "Theoretical m/z 197.033939, Mass diff 0 (0.65 ppm), SMILES *C1C(C=C(Cl)C(F)(F)F)C1(C)C, Annotation [C8H10ClF3-H]+, Rule of HR True"}, "num_peaks": "5", "peaks_json": [[127.03537, 0.168334265377461], [141.051, 0.2939479080255476], [161.05719, 0.1010266564620506], [177.03206, 1.0], [197.03381, 0.1809211974993059]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H12Cl2F4O2", "inchikey": "DDVNRFNDOPPVQJ-HQJQHLMTSA-N", "smiles": "CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=C(F)C(F)=CC(F)=C1F", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Transfluthrin", "retention_time": null, "retention_index": 1902.5, "precursor_mz": 338.04614, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "337.038864", "peak_comments": {"91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "127.03094": "Theoretical m/z 127.030908, Mass diff 0 (0.25 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "129.02795": "Theoretical m/z 129.028259, Mass diff 0 (0 ppm), Formula C4H8ClF2", "143.01034": "Theoretical m/z 143.010309, Mass diff 0 (0.22 ppm), SMILES *C1=C(F)C=C(F)C(F)=C1C*, Annotation [C7H5F3-3H]+, Rule of HR True", "163.01645": "Theoretical m/z 163.016544, Mass diff 0 (0.58 ppm), SMILES *CC=1C(F)=C(F)C=C(F)C1F, Annotation [C7H4F4-H]+, Rule of HR True"}, "num_peaks": "6", "peaks_json": [[91.05428, 0.47580434751839906], [127.03094, 0.44154265093458106], [129.02795, 0.14968665704040918], [143.01034, 0.17482552964667433], [163.01645, 1.0], [165.00458, 0.14328053134377622]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H20Cl2O3", "inchikey": "RLLPVAHGXHCWKJ-HKUYNNGSSA-N", "smiles": "CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=CC=CC(OC2=CC=CC=C2)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "cis-Permethrin", "retention_time": null, "retention_index": 2686.3, "precursor_mz": 375.05478, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "374.047504", "peak_comments": {"91.05429": "Theoretical m/z 91.054226, Mass diff 0 (0.71 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "127.03095": "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "153.06985": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08548": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "163.00758": "Theoretical m/z 163.007587, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06987": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "183.08038": "Theoretical m/z 183.080448, Mass diff 0 (0.37 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True"}, "num_peaks": "9", "peaks_json": [[91.05429, 0.15175561626672698], [127.03095, 0.19163763551255503], [153.06985, 0.14876642246854715], [155.08548, 0.12241669131849583], [163.00758, 0.10724868185219344], [165.06987, 0.14995319052673708], [168.05693, 0.15806323629213287], [183.08038, 1.0], [184.08372, 0.1565472358048967]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H20Cl2O3", "inchikey": "RLLPVAHGXHCWKJ-MJGOQNOKSA-N", "smiles": "CC1([C@@H]([C@H]1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "trans-Permethrin", "retention_time": null, "retention_index": 2701.9, "precursor_mz": 375.05478, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "374.047504", "peak_comments": {"91.05429": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "127.03095": "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "153.06985": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08548": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "163.00758": "Theoretical m/z 163.007587, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06987": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "183.0804": "Theoretical m/z 183.080448, Mass diff 0 (0.26 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True"}, "num_peaks": "10", "peaks_json": [[91.05429, 0.19547604416885464], [127.03095, 0.24765841759305812], [129.02797, 0.11401085600432005], [153.06985, 0.16680399605236207], [155.08548, 0.12323892519970951], [163.00758, 0.14838509952889037], [165.06987, 0.16623745414595087], [168.05696, 0.18142608420386197], [183.0804, 1.0], [184.08377, 0.15932582909707094]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H26O3", "inchikey": "ZCVAOQKBXKSDMS-UHFFFAOYSA-N", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "cis-Allethrin", "retention_time": null, "retention_index": 2071.8, "precursor_mz": 285.00964, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "284.002364", "peak_comments": {"77.03857": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05422": "Theoretical m/z 79.054223, Mass diff 0 (0.04 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-3H]+, Rule of HR True", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05424": "Theoretical m/z 91.054229, Mass diff 0 (0.12 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-5H]+, Rule of HR True", "93.0699": "Theoretical m/z 93.069879, Mass diff 0 (0.23 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-3H]+, Rule of HR True", "95.08552": "Theoretical m/z 95.085529, Mass diff 0 (0.09 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-H]+, Rule of HR True", "105.06988": "Theoretical m/z 105.069877, Mass diff 0 (0.03 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-5H]+, Rule of HR True", "108.05694": "Theoretical m/z 108.056967, Mass diff 0 (0.25 ppm), SMILES *C(=O)C(=C(*)C)CC=C, Annotation [C7H10O-2H]+, Rule of HR False", "121.06475": "Theoretical m/z 121.06479, Mass diff 0 (0.33 ppm), SMILES *C(=C(C(=O)C*)CC=C)C, Annotation [C8H12O-3H]+, Rule of HR True", "123.11676": "Theoretical m/z 123.116825, Mass diff 0 (0.53 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "136.08823": "Theoretical m/z 136.088273, Mass diff 0 (0.31 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O]+, Rule of HR False"}, "num_peaks": "11", "peaks_json": [[77.03857, 0.168145974255276], [79.05422, 0.6805053505601087], [81.06988, 1.0], [91.05424, 0.26549395750569654], [93.0699, 0.25041456402180784], [95.08552, 0.24526681221144556], [105.06988, 0.15652625174474785], [108.05694, 0.11944812283024946], [121.06475, 0.10535294608878232], [123.11676, 0.963381172231965], [136.08823, 0.19858511387089461]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H26O3", "inchikey": "ZCVAOQKBXKSDMS-UHFFFAOYSA-N", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "trans-Allethrin", "retention_time": null, "retention_index": 2075.1, "precursor_mz": 301.05789, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "300.050614", "peak_comments": {"77.03854": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05421": "Theoretical m/z 79.054223, Mass diff 0 (0.17 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-3H]+, Rule of HR True", "81.06986": "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05421": "Theoretical m/z 91.054229, Mass diff 0 (0.21 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-5H]+, Rule of HR True", "93.06988": "Theoretical m/z 93.069879, Mass diff 0 (0.01 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-3H]+, Rule of HR True", "95.0855": "Theoretical m/z 95.085529, Mass diff 0 (0.3 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-H]+, Rule of HR True", "105.06985": "Theoretical m/z 105.069877, Mass diff 0 (0.25 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-5H]+, Rule of HR True", "107.08549": "Theoretical m/z 107.085527, Mass diff 0 (0.34 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-3H]+, Rule of HR True", "108.05691": "Theoretical m/z 108.056967, Mass diff 0 (0.53 ppm), SMILES *C(=O)C(=C(*)C)CC=C, Annotation [C7H10O-2H]+, Rule of HR False", "121.06473": "Theoretical m/z 121.06479, Mass diff 0 (0.5 ppm), SMILES *C(=C(C(=O)C*)CC=C)C, Annotation [C8H12O-3H]+, Rule of HR True", "123.11674": "Theoretical m/z 123.116825, Mass diff 0 (0.69 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "136.08816": "Theoretical m/z 136.088273, Mass diff 0 (0.83 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O]+, Rule of HR False"}, "num_peaks": "13", "peaks_json": [[77.03854, 0.18083572381843563], [79.05421, 0.7096404301339183], [81.06986, 0.9422371872555185], [91.05421, 0.4500184080136219], [93.06988, 0.2500076700056758], [95.0855, 0.24281703968460935], [105.06985, 0.1285608001349921], [107.08549, 0.13308610348371658], [108.05691, 0.12214867539001979], [121.06473, 0.1156138305542346], [123.11674, 1.0], [124.12011, 0.10184233536332817], [136.08816, 0.2136441730966881]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-NSHGMRRFSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "cis-Cypermethrin_isomer1", "retention_time": null, "retention_index": 2809.3, "precursor_mz": 415.03662, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "414.02934400000004", "peak_comments": {"77.03856": "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05423": "Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "93.06992": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.07774": "Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10", "127.03088": "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "163.00751": "Theoretical m/z 163.007587, Mass diff 0 (0.47 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "181.06467": "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "209.08348": "Theoretical m/z 209.083512, Mass diff 0 (0.15 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "285.00958": "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO"}, "num_peaks": "10", "peaks_json": [[77.03856, 0.12844251489996283], [79.05423, 0.2176794230367931], [93.06992, 0.12353608819352901], [94.07774, 0.18497330476340743], [127.03088, 0.26016531197035786], [163.00751, 0.1320587142515409], [181.06467, 1.0], [182.06804, 0.11046331122726834], [209.08348, 0.17916600925299145], [285.00958, 0.1042717468202385]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-UHFFFAOYSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "trans-Cypermethrin_isomer1", "retention_time": null, "retention_index": 2817.3, "precursor_mz": 402.05316, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "401.045884", "peak_comments": {"77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "127.03088": "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "153.06969": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "163.00752": "Theoretical m/z 163.007587, Mass diff 0 (0.41 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "180.08063": "Theoretical m/z 180.08078, Mass diff 0 (-0.83 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06464": "Theoretical m/z 181.064798, Mass diff 0 (0.87 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "227.02203": "Theoretical m/z 227.024175, Mass diff 0.002 (0 ppm), Formula C8H13Cl2O3"}, "num_peaks": "13", "peaks_json": [[77.03857, 0.10345761313158014], [91.05425, 0.6526462377584507], [127.03088, 0.8703475665185968], [129.02791, 0.28804631641383044], [152.06195, 0.22009967312887233], [153.06969, 0.12444312635793356], [163.00752, 0.4781473434467819], [165.00453, 0.2950414874892816], [180.08063, 0.16545352563069365], [181.06464, 1.0], [182.06812, 0.1477689594924794], [209.08368, 0.20075818628430697], [227.02203, 0.12793748831451837]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-NSHGMRRFSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "cis-Cypermethrin_isomer2", "retention_time": null, "retention_index": 2831.8, "precursor_mz": 415.03766, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "414.030384", "peak_comments": {"77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "127.03088": "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "153.06978": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "163.00751": "Theoretical m/z 163.007587, Mass diff 0 (0.47 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "180.08069": "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "207.03229": "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O", "209.08345": "Theoretical m/z 209.083512, Mass diff 0 (0.3 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False"}, "num_peaks": "11", "peaks_json": [[77.03857, 0.1779667495868692], [91.05426, 0.24018042495133585], [127.03088, 0.6830566386149386], [129.02792, 0.23427015519603864], [153.06978, 0.17265632810524398], [163.00751, 0.39861093958586946], [165.00459, 0.2778120828261087], [180.08069, 0.1329369630034756], [181.06468, 1.0], [207.03229, 0.24093317572613987], [209.08345, 0.15510782566762524]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-UHFFFAOYSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "trans-Cypermethrin_isomer2", "retention_time": null, "retention_index": 2841.7, "precursor_mz": 415.03699, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "414.029714", "peak_comments": {"77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05423": "Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "95.08554": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "105.06989": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04913": "Theoretical m/z 107.049141, Mass diff 0 (-0.1 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "109.10128": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04948": "Theoretical m/z 116.049472, Mass diff 0 (0.06 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "127.03089": "Theoretical m/z 127.030908, Mass diff 0 (0.14 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "133.06482": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "141.06982": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06984": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08553": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "163.00749": "Theoretical m/z 163.007587, Mass diff 0 (0.6 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "168.0571": "Theoretical m/z 168.056967, Mass diff 0 (0.79 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "169.06461": "Theoretical m/z 169.064792, Mass diff 0 (1.08 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "180.08069": "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "197.05962": "Theoretical m/z 197.059701, Mass diff 0 (0.41 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "199.0928": "Theoretical m/z 199.088968, Mass diff -0.004 (0 ppm), Formula C11H16ClO", "206.05988": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "209.08369": "Theoretical m/z 209.083512, Mass diff 0 (0.85 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "225.04286": "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2", "225.07803": "Theoretical m/z 225.078431, Mass diff 0 (1.78 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2]+, Rule of HR False"}, "num_peaks": "32", "peaks_json": [[77.03857, 0.1638127395021036], [79.05423, 0.11922180239569097], [91.05426, 0.755821743441327], [95.08554, 0.12224991290832596], [105.06989, 0.12653750301471178], [107.04913, 0.3217836374842565], [109.10128, 0.15277219497816008], [115.05424, 0.20360693517699707], [116.04948, 0.16113299568561246], [127.03089, 1.0], [128.062, 0.11873944850872256], [129.02788, 0.3515287938473082], [133.06482, 0.10603746281855454], [141.06982, 0.32775946619503177], [152.06195, 0.23750569445561004], [153.06984, 0.19398665487579386], [155.08553, 0.10367928826004234], [157.04588, 0.40600798563657314], [163.00749, 0.5632821502264383], [165.00453, 0.31369081115845326], [168.0571, 0.13203097783851864], [169.03462, 0.2486266312940483], [169.06461, 0.2514135648631991], [180.08069, 0.17898008950344346], [181.06468, 0.9590267170458504], [182.06798, 0.15290618216898463], [197.05962, 0.15931076989039847], [199.0928, 0.16102580593295282], [206.05988, 0.1633571830533001], [209.08369, 0.5056140632955489], [225.04286, 0.3618994024171289], [225.07803, 0.1171851970951577]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-QSFXBCCZSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "cis-Cyfluthrin_isomer1", "retention_time": null, "retention_index": 2764.2, "precursor_mz": 401.0545, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "400.047224", "peak_comments": {"91.05431": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "127.03095": "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "163.00761": "Theoretical m/z 163.007587, Mass diff 0 (0.14 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "199.05534": "Theoretical m/z 199.055368, Mass diff 0 (0.14 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True", "206.06009": "Theoretical m/z 206.060037, Mass diff 0 (0.26 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.03238": "Theoretical m/z 207.032629, Mass diff 0 (1.2 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "227.0222": "Theoretical m/z 227.026368, Mass diff 0.004 (0 ppm), Formula C14H8ClO", "227.0398": "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO"}, "num_peaks": "10", "peaks_json": [[91.05431, 0.547629697062182], [127.03095, 0.5992138455790653], [129.02802, 0.20487899852135613], [163.00761, 0.36812443761543684], [165.00465, 0.1845884265861218], [199.05534, 0.4482869305774078], [206.06009, 1.0], [207.03238, 0.17336967675056172], [227.0222, 0.19764364156830966], [227.0398, 0.12344834481343303]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-ZAAXVRCTSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "trans-Cyfluthrin_isomer1", "retention_time": null, "retention_index": 2779.2, "precursor_mz": 401.05386, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "400.046584", "peak_comments": {"91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "127.03091": "Theoretical m/z 127.030908, Mass diff 0 (0.02 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.06203": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "163.00754": "Theoretical m/z 163.007587, Mass diff 0 (0.29 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "170.05249": "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N", "199.05527": "Theoretical m/z 199.055368, Mass diff 0 (0.49 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True", "206.06003": "Theoretical m/z 206.060037, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.03232": "Theoretical m/z 207.032629, Mass diff 0 (1.49 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "226.04178": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "227.02212": "Theoretical m/z 227.024175, Mass diff 0.002 (0 ppm), Formula C8H13Cl2O3", "227.03966": "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO"}, "num_peaks": "14", "peaks_json": [[91.05428, 0.6327636337242813], [127.03091, 0.8218831254776553], [128.06203, 0.1034852295093866], [129.02795, 0.2641225871734332], [163.00754, 0.44051883509736695], [165.00456, 0.27428410405734854], [170.05249, 0.10751141035876986], [199.05527, 0.6655366604473629], [206.06003, 1.0], [207.03232, 0.12467071134887732], [207.06331, 0.1544977520846053], [226.04178, 0.167887044919882], [227.02212, 0.15232028418090915], [227.03966, 0.13108356780250793]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-CVAIRZPRSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "cis-Cyfluthrin_isomer2", "retention_time": null, "retention_index": 2787.2, "precursor_mz": 431.08688, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "430.079604", "peak_comments": {"77.03859": "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "91.05429": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "163.00755": "Theoretical m/z 163.007587, Mass diff 0 (0.23 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "206.06004": "Theoretical m/z 206.060037, Mass diff 0 (0.01 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.03236": "Theoretical m/z 207.032629, Mass diff 0 (1.3 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "226.04187": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "227.03975": "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO"}, "num_peaks": "7", "peaks_json": [[77.03859, 0.13598754087228657], [91.05429, 0.33235904135574207], [163.00755, 0.39504587291394494], [206.06004, 1.0], [207.03236, 0.24363942339629327], [226.04187, 0.14731737561170036], [227.03975, 0.13536753688654665]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-UHFFFAOYSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "trans-Cyfluthrin_Isomer2", "retention_time": null, "retention_index": 2793.6, "precursor_mz": 429.08887, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "428.081594", "peak_comments": {"127.03092": "Theoretical m/z 127.030908, Mass diff 0 (0.09 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "163.00755": "Theoretical m/z 163.007587, Mass diff 0 (0.23 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "170.05254": "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N", "199.05522": "Theoretical m/z 199.055368, Mass diff 0 (0.74 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True", "206.06003": "Theoretical m/z 206.060037, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.0323": "Theoretical m/z 207.032629, Mass diff 0 (1.59 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "226.04182": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN"}, "num_peaks": "10", "peaks_json": [[127.03092, 0.48260238542693934], [129.02791, 0.2632063710622779], [163.00755, 0.2655880765867183], [165.00456, 0.196993096775394], [170.05254, 0.10753958655080662], [199.05522, 0.3751930483970005], [206.06003, 1.0], [207.0323, 0.21181363154271254], [207.06334, 0.10978173901717433], [226.04182, 0.16675660085964683]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H2Cl6O2", "inchikey": "WCYYQNSQJHPVMG-UHFFFAOYSA-N", "smiles": "C1=C2C(=CC(=C1Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin", "retention_time": null, "retention_index": 2796.5, "precursor_mz": 389.813293457031, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "388.80601745703103", "peak_comments": {"324.8526": "Theoretical m/z 324.854828, Mass diff 0.002 (0 ppm), Formula C11H2Cl5O", "328.84668": "Theoretical m/z 328.849743, Mass diff 0.003 (0 ppm), Formula C10H2Cl5O2", "387.81625": "Theoretical m/z 387.818055, Mass diff 0.002 (4.65 ppm), SMILES O1C3=CC(=C(C=C3(OC2=C1C(=C(C(=C2Cl)Cl)Cl)Cl))Cl)Cl, Annotation [C12H2Cl6O2]+, Rule of HR False"}, "num_peaks": "13", "peaks_json": [[261.88931, 0.184873825589], [263.88635, 0.2360031742993412], [265.88342, 0.11072761640426855], [324.8526, 0.25167248887400107], [326.84967, 0.4096204000574245], [328.84668, 0.25662076693624286], [354.84448, 0.1258583768004977], [387.81625, 0.528504091496387], [389.81326, 1.0], [390.81659, 0.12695881386482907], [391.81024, 0.8043642628128439], [392.81351, 0.10536101673286437], [393.80704, 0.33757158124770703]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12HCl7O2", "inchikey": "WCLNVRQZUKYVAI-UHFFFAOYSA-N", "smiles": "C1=C2C(=C(C(=C1Cl)Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin", "retention_time": null, "retention_index": 2956.7, "precursor_mz": 425.771240234375, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "424.763964234375", "peak_comments": {"358.81348": "Theoretical m/z 358.815856, Mass diff 0.002 (0 ppm), Formula C11HCl6O", "362.80759": "Theoretical m/z 362.81077, Mass diff 0.003 (0 ppm), Formula C10HCl6O2", "421.77728": "Theoretical m/z 421.779084, Mass diff 0.002 (4.28 ppm), SMILES O1C3=CC(=C(C(=C3(OC2=C1C(=C(C(=C2Cl)Cl)Cl)Cl))Cl)Cl)Cl, Annotation [C12HCl7O2]+, Rule of HR False"}, "num_peaks": "16", "peaks_json": [[211.88673, 0.11870125249586526], [212.88522, 0.10467431002328353], [295.85001, 0.16161239215508005], [297.84705, 0.26129508763621007], [299.84409, 0.17514624976024154], [358.81348, 0.2143645873220598], [360.81058, 0.40865046197135146], [362.80759, 0.32697649682915814], [364.80456, 0.1462915077844092], [421.77728, 0.44904631217281815], [423.77426, 1.0], [424.77759, 0.13174457647233725], [425.77124, 0.9570348204658515], [426.77435, 0.12390183668314844], [427.76782, 0.5087323103484505], [429.7648, 0.16278225107853617]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H12O", "inchikey": "ZFMSMUAANRJZFM-UHFFFAOYSA-N", "smiles": "COC1=CC=C(C=C1)CC=C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Estragole", "retention_time": null, "retention_index": 1202.2, "precursor_mz": 148.08815, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "147.08087400000002", "peak_comments": {"77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04646": "Theoretical m/z 78.046403, Mass diff 0 (0.73 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "91.05427": "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "103.05427": "Theoretical m/z 103.054223, Mass diff 0 (0.45 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-3H]+, Rule of HR True", "105.06993": "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-H]+, Rule of HR True", "115.05426": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06207": "Theoretical m/z 116.062048, Mass diff 0 (0.19 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10-2H]+, Rule of HR False", "117.06987": "Theoretical m/z 117.069873, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10-H]+, Rule of HR True", "121.06479": "Theoretical m/z 121.064792, Mass diff 0 (0.02 ppm), SMILES *CC1=CC=C(OC)C=C1, Annotation [C8H10O-H]+, Rule of HR True", "133.06482": "Theoretical m/z 133.064792, Mass diff 0 (0.21 ppm), SMILES *OC1=CC=C(C=C1)CC=C, Annotation [C9H10O-H]+, Rule of HR True", "147.08041": "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O", "148.08815": "Theoretical m/z 148.088273, Mass diff 0 (0.83 ppm), SMILES O(C1=CC=C(C=C1)CC=C)C, Annotation [C10H12O]+, Rule of HR False"}, "num_peaks": "12", "peaks_json": [[77.0386, 0.2448678043679571], [78.04646, 0.13735712824658236], [91.05427, 0.5273310814726836], [103.05427, 0.19756825159830083], [105.06993, 0.28634415391833234], [115.05426, 0.49127674269906446], [116.06207, 0.16214757793454446], [117.06987, 0.5735036306364669], [121.06479, 0.37853347038546437], [133.06482, 0.15498913507873804], [147.08041, 1.0], [148.08815, 0.8900286027438449]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H12O2", "inchikey": "SESFRYSPDFLNCH-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Benzyl benzoate", "retention_time": null, "retention_index": 1776.6, "precursor_mz": 212.08305, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "211.075774", "peak_comments": {"77.03856": "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "91.05422": "Theoretical m/z 91.054226, Mass diff 0 (0.06 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "105.03348": "Theoretical m/z 105.033489, Mass diff 0 (0.08 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True", "167.08539": "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11", "194.07245": "Theoretical m/z 194.073165, Mass diff 0 (0 ppm), Formula C14H10O"}, "num_peaks": "5", "peaks_json": [[77.03856, 0.30732997361585906], [91.05422, 0.5078508892216427], [105.03348, 1.0], [167.08539, 0.21308147171458564], [194.07245, 0.418241401060209]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H14O2", "inchikey": "NGHOLYJTSCBCGC-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)COC(=O)C=CC2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Benzyl cinnamate", "retention_time": null, "retention_index": 2110.2, "precursor_mz": 238.0988, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "237.09152400000002", "peak_comments": {"77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "91.05424": "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "103.05421": "Theoretical m/z 103.054226, Mass diff 0 (0.15 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-H]+, Rule of HR True", "104.06203": "Theoretical m/z 104.062051, Mass diff 0 (0.2 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8]+, Rule of HR False", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "131.04913": "Theoretical m/z 131.049137, Mass diff 0 (0.05 ppm), SMILES *C(=O)C=CC=1C=CC=CC1, Annotation [C9H8O-H]+, Rule of HR True", "178.07758": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "191.0854": "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11", "193.10103": "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13"}, "num_peaks": "11", "peaks_json": [[77.03857, 0.25530284412480553], [91.05424, 0.8788962682936076], [103.05421, 0.5969465451521284], [104.06203, 0.13535259199795555], [115.05421, 0.3495743177168721], [131.04913, 0.7932030671435805], [178.07758, 0.22638491935402022], [191.0854, 0.14728061355363228], [192.09318, 1.0], [193.09659, 0.14063125529755255], [193.10103, 0.5960646715411162]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H12O3", "inchikey": "ZCTQGTTXIYCGGC-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2O", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Benzyl salicylate", "retention_time": null, "retention_index": 1882.4, "precursor_mz": 228.07799, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "227.070714", "peak_comments": {"91.05424": "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True"}, "num_peaks": "1", "peaks_json": [[91.05424, 1.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H16O", "inchikey": "DSSYKIVIOFKYAU-UHFFFAOYSA-N", "smiles": "CC1(C2CCC1(C(=O)C2)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Camphor", "retention_time": null, "retention_index": 1156.5, "precursor_mz": 152.11949, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "151.11221400000002", "peak_comments": {"81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "93.06992": "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-5H]+, Rule of HR True", "95.08552": "Theoretical m/z 95.085527, Mass diff 0 (0.07 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-3H]+, Rule of HR True", "108.09333": "Theoretical m/z 108.09335, Mass diff 0 (0.18 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-4H]+, Rule of HR False", "109.10117": "Theoretical m/z 109.101175, Mass diff 0 (0.04 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-3H]+, Rule of HR True"}, "num_peaks": "6", "peaks_json": [[79.04166, 0.17295512443673125], [81.06988, 0.5005549937250594], [93.06992, 0.28918492676187163], [95.08552, 1.0], [108.09333, 0.4561044864433972], [109.10117, 0.22366733227110377]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H18O", "inchikey": "WEEGYLXZBRQIMU-UHFFFAOYSA-N", "smiles": "CC1(C2CCC(O1)(CC2)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Eucalyptol", "retention_time": null, "retention_index": 1037.8, "precursor_mz": 154.13515, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "153.12787400000002", "peak_comments": {"77.03862": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08554": "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11", "84.09339": "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06993": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C1CCC(*)(C)CC1, Annotation [C7H14-3H]+, Rule of HR True", "96.09336": "Theoretical m/z 96.093352, Mass diff 0 (0.09 ppm), SMILES *C1CCC(*)(C)CC1, Annotation [C7H14-2H]+, Rule of HR False", "107.08556": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "108.09336": "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12", "111.08046": "Theoretical m/z 111.080438, Mass diff 0 (0.2 ppm), SMILES *C1CCC(*)(OC1(*)C)C, Annotation [C7H14O-3H]+, Rule of HR True", "121.10119": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "125.09611": "Theoretical m/z 125.096094, Mass diff 0 (0.13 ppm), SMILES *C1CCC(*)(OC1(C)C)C, Annotation [C8H16O-3H]+, Rule of HR True", "139.11172": "Theoretical m/z 139.111744, Mass diff 0 (0.17 ppm), SMILES *C1(OC2(C)CCC1CC2)C, Annotation [C9H16O-H]+, Rule of HR True", "154.13515": "Theoretical m/z 154.135212, Mass diff 0 (0.4 ppm), SMILES *C(OC1(C)CC[CH]CC1)(C)C, Annotation [C10H19O-H]+, Rule of HR True"}, "num_peaks": "18", "peaks_json": [[77.03862, 0.11760568715361831], [79.04168, 0.3959208513702351], [81.0699, 0.5621251740091613], [83.08554, 0.10888754985718681], [84.09339, 0.2554923599808266], [91.05428, 0.16958389177536887], [93.06993, 1.0], [94.07328, 0.12440949612156142], [95.08556, 0.1812670289520717], [96.09336, 0.14810610956475198], [107.08556, 0.10533055824225436], [108.09336, 0.31074923958294093], [111.08046, 0.40283157593591057], [121.10119, 0.10458978088533957], [125.09611, 0.32708022954855853], [136.1247, 0.10420559890448972], [139.11172, 0.8219426795163298], [154.13515, 0.12456164254845895]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H6O2", "inchikey": "ZYGHJZDHTFUPRJ-UHFFFAOYSA-N", "smiles": "C1=CC=C2C(=C1)C=CC(=O)O2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Coumarin", "retention_time": null, "retention_index": 1446.8, "precursor_mz": 146.03621, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "145.02893400000002", "peak_comments": {"89.0386": "Theoretical m/z 89.038575, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1C(*)*, Annotation [C7H8-3H]+, Rule of HR True", "90.04643": "Theoretical m/z 90.046401, Mass diff 0 (0.33 ppm), SMILES *C=1C=CC=CC1C(*)*, Annotation [C7H8-2H]+, Rule of HR False", "118.04131": "Theoretical m/z 118.041319, Mass diff 0 (0.08 ppm), SMILES *OC=1C=CC=CC1C=C*, Annotation [C8H8O-2H]+, Rule of HR False", "146.03621": "Theoretical m/z 146.036225, Mass diff 0 (0.1 ppm), SMILES O=C1OC=2C=CC=CC2C=C1, Annotation [C9H6O2]+, Rule of HR False"}, "num_peaks": "4", "peaks_json": [[89.0386, 0.4870012773407293], [90.04643, 0.3448134504394033], [118.04131, 1.0], [146.03621, 0.585238617405628]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H16", "inchikey": "XMGQYMWWDOXHJM-UHFFFAOYSA-N", "smiles": "CC1=CCC(CC1)C(=C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Limonene", "retention_time": null, "retention_index": 1032.9, "precursor_mz": 136.1247, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "135.117424", "peak_comments": {"77.03864": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "91.0543": "Theoretical m/z 91.054229, Mass diff 0 (0.78 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-5H]+, Rule of HR True", "92.06211": "Theoretical m/z 92.062054, Mass diff 0 (0.61 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-4H]+, Rule of HR False", "93.06995": "Theoretical m/z 93.069879, Mass diff 0 (0.76 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-3H]+, Rule of HR True", "94.07774": "Theoretical m/z 94.077704, Mass diff 0 (0.38 ppm), SMILES *C1CC=C(C)CC1, Annotation [C7H12-2H]+, Rule of HR False", "95.08557": "Theoretical m/z 95.085529, Mass diff 0 (0.43 ppm), SMILES *C1CC=C(C)CC1, Annotation [C7H12-H]+, Rule of HR True", "105.06997": "Theoretical m/z 105.069879, Mass diff 0 (0.87 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-3H]+, Rule of HR True", "107.08558": "Theoretical m/z 107.085529, Mass diff 0 (0.48 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-H]+, Rule of HR True", "121.10121": "Theoretical m/z 121.101177, Mass diff 0 (0.27 ppm), SMILES *C1=CCC(C(=C)C)CC1, Annotation [C9H14-H]+, Rule of HR True"}, "num_peaks": "11", "peaks_json": [[77.03864, 0.32255587786324036], [79.0417, 0.7359610110090299], [80.04501, 0.14367685985362702], [91.0543, 0.7038486937777477], [92.06211, 0.3941772703044063], [93.06995, 1.0], [94.07774, 0.5305811253970546], [95.08557, 0.1434212179350485], [105.06997, 0.120635293635408], [107.08558, 0.2317084217741205], [121.10121, 0.24485442413059452]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H22O", "inchikey": "JRJBVWJSTHECJK-LUAWRHEFSA-N", "smiles": "CC1=CCCC(C1/C=C(/C)\\C(=O)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Isomethyl-alpha-ionone", "retention_time": null, "retention_index": 1479.9, "precursor_mz": 206.1664, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "205.15912400000002", "peak_comments": {"79.05421": "Theoretical m/z 79.054229, Mass diff 0 (0.24 ppm), SMILES *CCC=C(C)C(*)*, Annotation [C6H12-5H]+, Rule of HR True", "91.05421": "Theoretical m/z 91.054229, Mass diff 0 (0.21 ppm), SMILES *C=C(C)C(*)C=C(*)C, Annotation [C7H12-5H]+, Rule of HR True", "105.06989": "Theoretical m/z 105.069877, Mass diff 0 (0.13 ppm), SMILES *C(=CC(*)C(=CC*)C)C, Annotation [C8H14-5H]+, Rule of HR True", "107.08549": "Theoretical m/z 107.085527, Mass diff 0 (0.34 ppm), SMILES *C1=CCCC(C)(C)C1*, Annotation [C8H14-3H]+, Rule of HR True", "123.08036": "Theoretical m/z 123.080438, Mass diff 0 (0.63 ppm), SMILES *C(C=C(C(=O)C)C)C(*)(*)C, Annotation [C8H14O-3H]+, Rule of HR True", "135.08035": "Theoretical m/z 135.080438, Mass diff 0 (0.65 ppm), SMILES *C=C(C)C(*)C=C(C(=O)C)C, Annotation [C9H14O-3H]+, Rule of HR True"}, "num_peaks": "7", "peaks_json": [[79.05421, 0.14229954294402963], [91.05421, 0.319914518209734], [105.06989, 0.14183770259524306], [107.08549, 0.5066771645246941], [123.08036, 0.15018819003067244], [135.08035, 1.0], [150.10378, 0.1850430251355921]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H22O", "inchikey": "NSSHGPBKKVJJMM-PKNBQFBNSA-N", "smiles": "CC1=C(C(CCC1)(C)C)/C=C(\\C)/C(=O)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "delta-Iraldeine", "retention_time": null, "retention_index": 1500.3, "precursor_mz": 205.15871, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "204.15143400000002", "peak_comments": {"176.11955": "Theoretical m/z 176.119574, Mass diff 0 (0.14 ppm), SMILES *C(=O)C(*)=CC1=C(C)CCCC1(C)C, Annotation [C12H18O-2H]+, Rule of HR False", "191.14296": "Theoretical m/z 191.143039, Mass diff 0 (0.42 ppm), SMILES *C(=CC1=C(C)CCCC1(C)C)C(=O)C, Annotation [C13H20O-H]+, Rule of HR True"}, "num_peaks": "3", "peaks_json": [[176.11955, 0.11381433734092396], [191.14296, 1.0], [192.14627, 0.13017957564307234]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H10O2", "inchikey": "ZMQAAUBTXCXRIC-UHFFFAOYSA-N", "smiles": "C=CCC1=CC2=C(C=C1)OCO2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Safrole", "retention_time": null, "retention_index": 1296.0, "precursor_mz": 162.06741, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "161.060134", "peak_comments": {"77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04645": "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False", "103.05426": "Theoretical m/z 103.054223, Mass diff 0 (0.36 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-3H]+, Rule of HR True", "104.06206": "Theoretical m/z 104.062048, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-2H]+, Rule of HR False", "105.06993": "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-H]+, Rule of HR True", "131.04918": "Theoretical m/z 131.049142, Mass diff 0 (0.29 ppm), SMILES *OC1=CC(=CC=C1*)CC=C, Annotation [C9H10O-3H]+, Rule of HR True", "132.05696": "Theoretical m/z 132.056967, Mass diff 0 (0.05 ppm), SMILES *OC1=CC(=CC=C1*)CC=C, Annotation [C9H10O-2H]+, Rule of HR False", "135.04404": "Theoretical m/z 135.044056, Mass diff 0 (0.12 ppm), SMILES *CC1=CC=C2OCOC2=C1, Annotation [C8H8O2-H]+, Rule of HR True", "161.05968": "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2", "162.06741": "Theoretical m/z 162.067536, Mass diff 0 (0.78 ppm), SMILES O1C2=CC=C(C=C2OC1)CC=C, Annotation [C10H10O2]+, Rule of HR False"}, "num_peaks": "11", "peaks_json": [[77.0386, 0.3248874952431303], [78.04645, 0.28926145004428394], [103.05426, 0.5039545514268339], [104.06206, 0.49785614516618326], [105.06993, 0.1084593602283411], [131.04918, 0.7429122286952542], [132.05696, 0.40188961593438544], [135.04404, 0.34041972120841657], [161.05968, 0.3536892238065684], [162.06741, 1.0], [163.07077, 0.10880404704966243]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H22O", "inchikey": "MIZGSAALSYARKU-UHFFFAOYSA-N", "smiles": "CC1C(C2=C(C1(C)C)C(=O)CCC2)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Cashmeran", "retention_time": null, "retention_index": 1493.7, "precursor_mz": 206.16634, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "205.159064", "peak_comments": {"77.03856": "Theoretical m/z 77.038579, Mass diff 0 (0.24 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-7H]+, Rule of HR True", "79.05422": "Theoretical m/z 79.054229, Mass diff 0 (0.11 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-5H]+, Rule of HR True", "91.05421": "Theoretical m/z 91.054227, Mass diff 0 (0.18 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-7H]+, Rule of HR True", "92.06203": "Theoretical m/z 92.062052, Mass diff 0 (0.24 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-6H]+, Rule of HR False", "93.06989": "Theoretical m/z 93.069877, Mass diff 0 (0.14 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-5H]+, Rule of HR True", "105.06986": "Theoretical m/z 105.069875, Mass diff 0 (0.14 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-7H]+, Rule of HR True", "107.08548": "Theoretical m/z 107.085525, Mass diff 0 (0.42 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-5H]+, Rule of HR True", "119.08548": "Theoretical m/z 119.085525, Mass diff 0 (0.37 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-5H]+, Rule of HR True", "121.10109": "Theoretical m/z 121.101175, Mass diff 0 (0.7 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-3H]+, Rule of HR True", "133.1011": "Theoretical m/z 133.10118, Mass diff 0 (0.6 ppm), SMILES C1=C(C)C(C)(C)CC1(C)C, Annotation [C10H18-5H]+, Rule of HR True", "135.08037": "Theoretical m/z 135.080438, Mass diff 0 (0.5 ppm), SMILES O=C1C=C(CCC1)C(C)C, Annotation [C9H14O-3H]+, Rule of HR True", "149.09595": "Theoretical m/z 149.096094, Mass diff 0 (0.96 ppm), SMILES O=C1C=C(CCC1)C(C)(C)C, Annotation [C10H16O-3H]+, Rule of HR True", "163.11159": "Theoretical m/z 163.111749, Mass diff 0 (0.97 ppm), SMILES O=C1C=C(CCC1)C(C)(C)CC, Annotation [C11H18O-3H]+, Rule of HR True", "173.13232": "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17", "191.14282": "Theoretical m/z 191.143045, Mass diff 0 (1.18 ppm), SMILES O=CC1=C(CC)C(C)(C)C(C)C1(C)C, Annotation [C13H22O-3H]+, Rule of HR True", "206.16634": "Theoretical m/z 206.16652, Mass diff 0 (0.87 ppm), SMILES O=C1C2=C(CCC1)C(C)(C)C(C)C2(C)C, Annotation [C14H22O]+, Rule of HR False"}, "num_peaks": "18", "peaks_json": [[77.03856, 0.1141222566136305], [79.05422, 0.15491278409023013], [91.05421, 0.48464569043732547], [92.06203, 0.12381189997513202], [93.06989, 0.15769115481127444], [105.06986, 0.22726797025855275], [107.08548, 0.4077774757505771], [119.08548, 0.19963438915529758], [121.10109, 0.38936963764576604], [133.1011, 0.14983245876123258], [135.08037, 0.2753259975524476], [149.09595, 0.18021145454021725], [163.11159, 0.6988833812600606], [164.11935, 0.14881578992055705], [173.13232, 0.21249127199391496], [191.14282, 1.0], [192.14613, 0.14205363709582775], [206.16634, 0.5569541469459746]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H24O", "inchikey": "IKTHMQYJOWTSJO-UHFFFAOYSA-N", "smiles": "CC(=O)C1=C2CCC(C2=CC(=C1)C(C)(C)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Celestolide", "retention_time": null, "retention_index": 1696.1, "precursor_mz": 244.181, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "243.17372400000002", "peak_comments": {"128.06143": "Theoretical m/z 128.062044, Mass diff 0.001 (4.8 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-6H]+, Rule of HR False", "131.08493": "Theoretical m/z 131.085519, Mass diff 0.001 (4.49 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-3H]+, Rule of HR True", "229.15759": "Theoretical m/z 229.158695, Mass diff 0.001 (4.82 ppm), SMILES O=CC=1C=C(C=C2C=1CCC2(C)C)C(C)(C)C, Annotation [C16H22O-H]+, Rule of HR True", "244.181": "Theoretical m/z 244.18216, Mass diff 0.001 (4.75 ppm), SMILES O=C(C=1C=C(C=C2C=1CCC2(C)C)C(C)(C)C)C, Annotation [C17H24O]+, Rule of HR False"}, "num_peaks": "6", "peaks_json": [[128.06143, 0.12371599499868], [131.08493, 0.12904198125290134], [173.09522, 0.45909119459511977], [229.15759, 1.0], [230.16087, 0.17592855895050794], [244.181, 0.4523661317596579]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H24O", "inchikey": "VDBHOHJWUDKDRW-UHFFFAOYSA-N", "smiles": "CC1C(C2=C(C1(C)C)C=C(C(=C2)C)C(=O)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Phantolide", "retention_time": null, "retention_index": 1737.4, "precursor_mz": 244.18102, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "243.173744", "peak_comments": {"145.10046": "Theoretical m/z 145.101725, Mass diff 0.001 (0 ppm), Formula C11H13", "229.15759": "Theoretical m/z 229.158695, Mass diff 0.001 (4.82 ppm), SMILES O=CC1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C, Annotation [C16H22O-H]+, Rule of HR True", "244.18102": "Theoretical m/z 244.18216, Mass diff 0.001 (4.67 ppm), SMILES O=C(C1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C)C, Annotation [C17H24O]+, Rule of HR False"}, "num_peaks": "5", "peaks_json": [[145.10046, 0.11810808235029101], [187.14716, 0.18011601567990204], [229.15759, 1.0], [230.16087, 0.1742571347982541], [244.18102, 0.1301659539730184]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H28N2O3", "inchikey": "NWUWYYSKZYIQAE-WMCAAGNKSA-N", "smiles": "CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Iprovalicarb isomer 2", "retention_time": null, "retention_index": 2205.1, "precursor_mz": 320.98029, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "319.97301400000003", "peak_comments": {"72.08071": "Theoretical m/z 72.080772, Mass diff 0 (-0.87 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True", "91.0542": "Theoretical m/z 91.054226, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "98.05999": "Theoretical m/z 98.060037, Mass diff 0 (0.48 ppm), SMILES O=C(N)CC(C)C, Annotation [C5H11NO-3H]+, Rule of HR True", "116.07054": "Theoretical m/z 116.070606, Mass diff 0 (0.57 ppm), SMILES O=C(OC(C)C)NC, Annotation [C5H11NO2-H]+, Rule of HR True", "117.06978": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08544": "Theoretical m/z 119.085529, Mass diff 0 (0.75 ppm), SMILES C=1C=C(C=CC=1C)CC, Annotation [C9H12-H]+, Rule of HR True", "120.08067": "Theoretical m/z 120.080776, Mass diff 0 (0.88 ppm), SMILES NCC1=CC=C(C=C1)C, Annotation [C8H11N-H]+, Rule of HR True", "134.09628": "Theoretical m/z 134.096424, Mass diff 0 (1.07 ppm), SMILES NC(C1=CC=C(C=C1)C)C, Annotation [C9H13N-H]+, Rule of HR True"}, "num_peaks": "9", "peaks_json": [[72.08071, 0.22587526919209258], [91.0542, 0.22427271509295071], [98.05999, 0.43331789292910683], [116.07054, 0.9714509082687742], [117.06978, 0.2333563734106343], [119.08544, 0.5147344085538571], [120.08067, 0.1344525152380423], [134.09628, 1.0], [135.09959, 0.10297833598370346]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H13NO2", "inchikey": "VXPLXMJHHKHSOA-UHFFFAOYSA-N", "smiles": "CC(C)OC(=O)NC1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Propham", "retention_time": null, "retention_index": 1428.8, "precursor_mz": 179.09396, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "178.08668400000002", "peak_comments": {"93.05727": "Theoretical m/z 93.057297, Mass diff 0 (0.3 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False", "120.08067": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "179.09396": "Theoretical m/z 179.094086, Mass diff 0 (0.71 ppm), SMILES O=C(OC(C)C)NC1=CC=CC=C1, Annotation [C10H13NO2]+, Rule of HR False"}, "num_peaks": "4", "peaks_json": [[93.05727, 1.0], [120.08067, 0.28110377876761655], [137.04703, 0.6101439390017424], [179.09396, 0.2754030792456191]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO3", "inchikey": "ISRUGXGCCGIOQO-UHFFFAOYSA-N", "smiles": "CC(C)OC1=CC=CC=C1OC(=O)NC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Propoxur", "retention_time": null, "retention_index": 1588.6, "precursor_mz": 166.07762, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "165.070344", "peak_comments": {"110.03617": "Theoretical m/z 110.036233, Mass diff 0 (0.57 ppm), SMILES OC1=CC=CC=C1(O), Annotation [C6H6O2]+, Rule of HR False", "152.08307": "Theoretical m/z 152.083176, Mass diff 0 (0.7 ppm), SMILES OC1=CC=CC=C1(OC(C)C), Annotation [C9H12O2]+, Rule of HR False"}, "num_peaks": "2", "peaks_json": [[110.03617, 1.0], [152.08307, 0.11632995188805319]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H18ClN3O4", "inchikey": "HZRSNVGNWUDEFX-UHFFFAOYSA-N", "smiles": "COC(=O)N(C1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Pyraclostrobin", "retention_time": null, "retention_index": 2964.2, "precursor_mz": 387.39896, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "386.391684", "peak_comments": {"132.0443": "Theoretical m/z 132.044397, Mass diff 0 (0.73 ppm), SMILES N=COCC=1C=CC=CC=1, Annotation [C8H9NO-3H]+, Rule of HR True", "164.0705": "Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES O=C(OC)NC1=CC=CC=C1C, Annotation [C9H11NO2-H]+, Rule of HR True"}, "num_peaks": "2", "peaks_json": [[132.0443, 1.0], [164.0705, 0.23821040320087175]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H16ClNOS", "inchikey": "QHTQREMOGMZHJV-UHFFFAOYSA-N", "smiles": "CCN(CC)C(=O)SCC1=CC=C(C=C1)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Thiobencarb", "retention_time": null, "retention_index": 1957.0, "precursor_mz": 257.06329, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "256.056014", "peak_comments": {"72.04432": "Theoretical m/z 72.044388, Mass diff 0 (-0.94 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True", "89.03851": "Theoretical m/z 89.038575, Mass diff 0 (0.74 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True", "100.0756": "Theoretical m/z 100.075687, Mass diff 0 (0.87 ppm), SMILES O=CN(CC)CC, Annotation [C5H11NO-H]+, Rule of HR True", "125.01517": "Theoretical m/z 125.015255, Mass diff 0 (0.68 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True", "257.06329": "Theoretical m/z 257.063569, Mass diff 0 (1.08 ppm), SMILES O=C(N(CC)CC)SCC1=CC=C(C=C1)Cl, Annotation [C12H16ClNOS]+, Rule of HR False"}, "num_peaks": "6", "peaks_json": [[72.04432, 0.5929045335426067], [89.03851, 0.1614245767415413], [100.0756, 1.0], [125.01517, 0.4235410543437568], [127.01216, 0.13341118022531712], [257.06329, 0.1340559132429174]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO2", "inchikey": "QBSJMKIUCUGGNG-UHFFFAOYSA-N", "smiles": "CC(C)C1=CC=CC=C1OC(=O)NC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Isoprocarb", "retention_time": null, "retention_index": 1511.8, "precursor_mz": 162.06744, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "161.06016400000001", "peak_comments": {"91.05419": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06985": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "121.06469": "Theoretical m/z 121.064792, Mass diff 0 (0.84 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-H]+, Rule of HR True", "136.08818": "Theoretical m/z 136.088273, Mass diff 0 (0.68 ppm), SMILES OC1=CC=CC=C1C(C)C, Annotation [C9H12O]+, Rule of HR False"}, "num_peaks": "4", "peaks_json": [[91.05419, 0.1643406181642489], [93.06985, 0.11887193147785352], [121.06469, 1.0], [136.08818, 0.2587468224712209]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H10Cl2N2O2", "inchikey": "XKJMBINCVNINCA-UHFFFAOYSA-N", "smiles": "CN(C(=O)NC1=CC(=C(C=C1)Cl)Cl)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Linuron", "retention_time": null, "retention_index": 1954.1, "precursor_mz": 248.0112, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "247.003924", "peak_comments": {"69.06981": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "70.07766": "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10", "71.08546": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "72.98389": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "83.08545": "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11", "89.03851": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.03379": "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N", "96.98391": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.04396": "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2", "108.98388": "Theoretical m/z 108.983957, Mass diff 0 (0.7 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True", "123.99477": "Theoretical m/z 123.994851, Mass diff 0 (0.66 ppm), SMILES NC=1C=CC=C(C=1)Cl, Annotation [C6H6ClN-3H]+, Rule of HR True", "125.00257": "Theoretical m/z 125.002676, Mass diff 0 (0.85 ppm), SMILES NC=1C=CC=C(C=1)Cl, Annotation [C6H6ClN-2H]+, Rule of HR False", "132.9605": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "158.96364": "Theoretical m/z 158.963706, Mass diff 0 (0.41 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N-2H]+, Rule of HR False", "159.97142": "Theoretical m/z 159.971531, Mass diff 0 (0.69 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True", "160.9792": "Theoretical m/z 160.979356, Mass diff 0 (0.97 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N]+, Rule of HR False", "172.96663": "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2", "187.96631": "Theoretical m/z 187.966449, Mass diff 0 (0.74 ppm), SMILES O=CNC=1C=CC(=C(C=1)Cl)Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True", "248.0112": "Theoretical m/z 248.011384, Mass diff 0 (0.74 ppm), SMILES O=C(NC=1C=CC(=C(C=1)Cl)Cl)N(OC)C, Annotation [C9H10Cl2N2O2]+, Rule of HR False"}, "num_peaks": "34", "peaks_json": [[69.06981, 0.429597513009656], [70.07766, 0.16370099857900122], [71.08546, 0.30060809879232425], [72.98389, 0.10070869802286485], [83.08545, 0.3575045155336436], [84.09332, 0.17147977172565787], [85.1011, 0.5662371800068036], [89.03851, 0.14934378401372916], [90.03379, 0.16042909867384994], [96.98391, 0.17962054967918406], [97.10112, 0.1751497037103241], [98.98093, 0.11704810541579976], [99.04396, 0.11865270471285225], [108.98388, 0.18314879748585064], [111.11673, 0.196697130497017], [123.99477, 0.5673512541301458], [125.00257, 0.7076934162237737], [125.99178, 0.24530969944247796], [127.01214, 0.23040584029802869], [132.9605, 0.6002860704014478], [133.01334, 0.26527054056844107], [134.9575, 0.37286945448473724], [158.96364, 0.17669090886416403], [159.97142, 1.0], [160.9792, 0.3223259622919165], [161.96841, 0.6175594155544978], [162.97624, 0.13768168657519897], [163.96542, 0.12257032419695556], [172.96663, 0.1261259388741893], [186.95848, 0.4502044201306543], [187.96631, 0.10867696076699292], [188.95548, 0.2970642622619169], [248.0112, 0.7190828842048815], [250.00818, 0.4528794451245747]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11BrN2O2", "inchikey": "WLFDQEVORAMCIM-UHFFFAOYSA-N", "smiles": "CN(C(=O)NC1=CC=C(C=C1)Br)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Metobromuron", "retention_time": null, "retention_index": 1843.9, "precursor_mz": 257.99976, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "256.992484", "peak_comments": {"90.03382": "Theoretical m/z 90.033822, Mass diff 0 (0.03 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True", "91.04161": "Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False", "116.93333": "Theoretical m/z 116.933987, Mass diff 0 (0 ppm), Formula C3H2Br", "142.949": "Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br", "169.95987": "Theoretical m/z 169.95998, Mass diff 0 (0.65 ppm), SMILES NC1=CC=C(C=C1)Br, Annotation [C6H6BrN-H]+, Rule of HR True", "197.95477": "Theoretical m/z 197.954898, Mass diff 0 (0.65 ppm), SMILES O=CNC1=CC=C(C=C1)Br, Annotation [C7H6BrNO-H]+, Rule of HR True", "257.99976": "Theoretical m/z 257.999848, Mass diff 0 (0.34 ppm), SMILES O=C(NC1=CC=C(C=C1)Br)N(OC)C, Annotation [C9H11BrN2O2]+, Rule of HR False"}, "num_peaks": "17", "peaks_json": [[90.03382, 0.3274161193908541], [91.04161, 0.8064018946724378], [116.93333, 0.10693448908151358], [118.9313, 0.11244330789518343], [142.949, 0.24868779860601298], [144.94694, 0.25042905947078464], [168.95209, 0.19387580398087417], [169.95987, 1.0], [170.95, 0.3551972732852014], [171.95775, 0.9920195502862215], [172.96568, 0.15721563074658418], [196.94698, 0.38548335934092853], [197.95477, 0.11785504506582549], [198.94492, 0.39930996776362654], [199.95273, 0.1183248374352836], [257.99976, 0.8012772632910602], [259.99765, 0.785952286253879]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11ClN2O2", "inchikey": "LKJPSUCKSLORMF-UHFFFAOYSA-N", "smiles": "CN(C(=O)NC1=CC=C(C=C1)Cl)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Monolinuron", "retention_time": null, "retention_index": 1705.3, "precursor_mz": 214.05022, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "213.042944", "peak_comments": {"72.98392": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "75.02291": "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "90.03381": "Theoretical m/z 90.033822, Mass diff 0 (0.14 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True", "98.99955": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "125.00259": "Theoretical m/z 125.002676, Mass diff 0 (0.69 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-2H]+, Rule of HR False", "126.01041": "Theoretical m/z 126.010502, Mass diff 0 (0.73 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-H]+, Rule of HR True", "127.01817": "Theoretical m/z 127.018327, Mass diff 0 (1.23 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN]+, Rule of HR False", "154.00523": "Theoretical m/z 154.00542, Mass diff 0 (1.24 ppm), SMILES O=CNC1=CC=C(C=C1)Cl, Annotation [C7H6ClNO-H]+, Rule of HR True", "214.05022": "Theoretical m/z 214.050355, Mass diff 0 (0.63 ppm), SMILES O=C(NC1=CC=C(C=C1)Cl)N(OC)C, Annotation [C9H11ClN2O2]+, Rule of HR False"}, "num_peaks": "13", "peaks_json": [[72.98392, 0.10535490417145596], [75.02291, 0.14299648086462505], [90.03381, 0.3275971793171094], [98.99955, 0.5958452378480302], [100.99663, 0.19381221750316877], [125.00259, 0.22193191289417227], [126.01041, 1.0], [127.01817, 0.21839547296601264], [128.00742, 0.32852521232686793], [152.99745, 0.286286324801985], [154.00523, 0.10043379461164714], [214.05022, 0.6355426972546021], [216.04733, 0.2031319409071902]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H18N4O2", "inchikey": "YFGYUFNIOHWBOB-UHFFFAOYSA-N", "smiles": "CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Pirimicarb", "retention_time": null, "retention_index": 1829.6, "precursor_mz": 238.1422, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "237.134924", "peak_comments": {"72.04431": "Theoretical m/z 72.044388, Mass diff 0 (-1.08 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True", "166.09738": "Theoretical m/z 166.097492, Mass diff 0 (0.67 ppm), SMILES OC1=NC(=NC(=C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True", "238.1422": "Theoretical m/z 238.142426, Mass diff 0 (0.95 ppm), SMILES O=C(OC1=NC(=NC(=C1C)C)N(C)C)N(C)C, Annotation [C11H18N4O2]+, Rule of HR False"}, "num_peaks": "3", "peaks_json": [[72.04431, 0.11150547642532231], [166.09738, 1.0], [238.1422, 0.1533218087132717]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H23NO3", "inchikey": "CJPQIRJHIZUAQP-UHFFFAOYSA-N", "smiles": "CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Benalaxyl", "retention_time": null, "retention_index": 2388.6, "precursor_mz": 325.16748, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "324.160204", "peak_comments": {"91.05426": "Theoretical m/z 91.054226, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "148.11203": "Theoretical m/z 148.112079, Mass diff 0 (0.33 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-H]+, Rule of HR True", "176.10707": "Theoretical m/z 176.106983, Mass diff 0 (0.5 ppm), SMILES O=CC(NC1=C(C=CC=C1C)C)C, Annotation [C11H15NO-H]+, Rule of HR True", "204.10211": "Theoretical m/z 204.101902, Mass diff 0 (1.02 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C=O)C, Annotation [C12H15NO2-H]+, Rule of HR True", "206.11768": "Theoretical m/z 206.117557, Mass diff 0 (0.6 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2-H]+, Rule of HR True", "207.12549": "Theoretical m/z 207.125382, Mass diff 0 (0.52 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2]+, Rule of HR False", "234.11256": "Theoretical m/z 234.112476, Mass diff 0 (0.36 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C(=O)OC)C, Annotation [C13H17NO3-H]+, Rule of HR True", "266.15402": "Theoretical m/z 266.153949, Mass diff 0 (0.27 ppm), SMILES O=C(N(C1=C(C=CC=C1C)C)CC)CC2=CC=CC=C2, Annotation [C18H21NO-H]+, Rule of HR True"}, "num_peaks": "9", "peaks_json": [[91.05426, 0.22138271111950902], [148.11203, 1.0], [149.11537, 0.1093025842571651], [176.10707, 0.25571026608033676], [204.10211, 0.12276655701565245], [206.11768, 0.21344870912053093], [207.12549, 0.11449717796185789], [234.11256, 0.1012714124651347], [266.15402, 0.10359642405908875]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H18ClNO5", "inchikey": "BZMIHNKNQJJVRO-UHFFFAOYSA-N", "smiles": "CCON=C(C1=C(C=CC(=C1OC)Cl)OC)OC(=O)C2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Benzoximate", "retention_time": null, "retention_index": 1925.6, "precursor_mz": 344.98682, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "343.97954400000003", "peak_comments": {"140.97365": "Theoretical m/z 140.974332, Mass diff 0 (0 ppm), Formula C6H2ClO2", "183.99214": "Theoretical m/z 183.994915, Mass diff 0.002 (0 ppm), Formula C14O", "199.01553": "Theoretical m/z 199.015649, Mass diff 0 (0.6 ppm), SMILES OCC1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H11ClO3-3H]+, Rule of HR True", "201.01256": "Theoretical m/z 201.010717, Mass diff -0.002 (0 ppm), Formula C12H6ClO"}, "num_peaks": "6", "peaks_json": [[140.97365, 0.10227554773894681], [183.99214, 0.3394309021913436], [185.98914, 0.1020113493797883], [199.01553, 1.0], [200.01884, 0.10184204428449267], [201.01256, 0.3140141716969388]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H12Cl2N2O", "inchikey": "WYEMLYFITZORAB-UHFFFAOYSA-N", "smiles": "C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Boscalid", "retention_time": null, "retention_index": 2830.2, "precursor_mz": 342.03207, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "341.024794", "peak_comments": {"111.99476": "Theoretical m/z 111.994854, Mass diff 0 (0.84 ppm), SMILES N1=CC=CC=C1Cl, Annotation [C5H4ClN-H]+, Rule of HR True", "139.98964": "Theoretical m/z 139.989765, Mass diff 0 (0.89 ppm), SMILES O=CC=1C=CC=NC=1Cl, Annotation [C6H4ClNO-H]+, Rule of HR True", "166.06508": "Theoretical m/z 166.065118, Mass diff 0 (0.23 ppm), SMILES NC1=CC=CC=C1C2=CC=CC=C2, Annotation [C12H11N-3H]+, Rule of HR True", "204.03365": "Theoretical m/z 204.03468, Mass diff 0 (0 ppm), Formula C9H12Cl2N", "307.06305": "Theoretical m/z 307.063282, Mass diff 0 (0.75 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=C(C=C1)Cl))C3=CN=CC=C3, Annotation [C18H13ClN2O-H]+, Rule of HR True", "342.03207": "Theoretical m/z 342.032105, Mass diff 0 (0.1 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=C(C=C1)Cl))C=3C=CC=NC=3Cl, Annotation [C18H12Cl2N2O]+, Rule of HR False"}, "num_peaks": "10", "peaks_json": [[111.99476, 0.3160822892636347], [113.99184, 0.12400786728746356], [139.98964, 1.0], [141.98671, 0.3051085037835564], [166.06508, 0.11609455578038365], [167.07283, 0.14631701355122276], [204.03365, 0.1062940767850939], [307.06305, 0.13979341011406635], [342.03207, 0.4581508119249985], [344.02899, 0.2984238654054973]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H18ClF3N2O6", "inchikey": "JEDYYFXHPAIBGR-UHFFFAOYSA-N", "smiles": "CC(C)(C(=O)OCC=C)OC(=O)C1=C(C=CC(=C1)N2C(=O)C=C(N(C2=O)C)C(F)(F)F)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Butafenacil", "retention_time": null, "retention_index": 2741.7, "precursor_mz": 474.08041, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "473.073134", "peak_comments": {"179.98451": "Theoretical m/z 179.984689, Mass diff 0 (1 ppm), SMILES O=CNC=1C=CC(=C(C=O)C=1)Cl, Annotation [C8H6ClNO2-3H]+, Rule of HR True", "181.98148": "Theoretical m/z 181.982037, Mass diff 0 (0 ppm), Formula C5H3ClF2NO2", "331.00891": "Theoretical m/z 331.009174, Mass diff 0 (0.8 ppm), SMILES O=CC=1C=C(C=CC=1Cl)N2C(=O)C=C(N(C2(=O))C)C(F)(F)F, Annotation [C13H8ClF3N2O3-H]+, Rule of HR True"}, "num_peaks": "5", "peaks_json": [[179.98451, 0.37049869248193085], [181.98148, 0.11965460952179899], [331.00891, 1.0], [332.0123, 0.13923764545821748], [333.00571, 0.32110895205296974]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H17ClN4", "inchikey": "HZJKXKUJVSEEFU-UHFFFAOYSA-N", "smiles": "CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Myclobutanil", "retention_time": null, "retention_index": 2197.7, "precursor_mz": 288.11359, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "287.106314", "peak_comments": {"82.03995": "Theoretical m/z 82.039974, Mass diff 0 (0.29 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True", "125.0152": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "128.04938": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", "137.0152": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "150.01045": "Theoretical m/z 150.010502, Mass diff 0 (0.34 ppm), SMILES N#CCC1=CC=C(C=C1)Cl, Annotation [C8H6ClN-H]+, Rule of HR True", "164.026": "Theoretical m/z 164.026157, Mass diff 0 (0.96 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)C, Annotation [C9H8ClN-H]+, Rule of HR True", "179.06207": "Theoretical m/z 179.062204, Mass diff 0 (0.75 ppm), SMILES C=1C=C(C=CC=1CCCCC)Cl, Annotation [C11H15Cl-3H]+, Rule of HR True", "206.07307": "Theoretical m/z 206.073108, Mass diff 0 (0.19 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)CCCC, Annotation [C12H14ClN-H]+, Rule of HR True", "245.05876": "Theoretical m/z 245.058857, Mass diff 0 (0.39 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(C)CN2N=CN=C2, Annotation [C12H11ClN4-H]+, Rule of HR True"}, "num_peaks": "16", "peaks_json": [[82.03995, 0.1146431042219639], [125.0152, 0.2626570540410046], [127.01221, 0.10794490477356834], [128.04938, 0.16740667542899787], [137.0152, 0.161972384205126], [150.01045, 0.5049080294895553], [152.03859, 0.470306270279257], [154.03566, 0.10749242930383439], [163.01825, 0.1302588500595169], [164.026, 0.14877878559820573], [179.02441, 1.0], [179.06207, 0.30353192723485456], [180.0277, 0.1128520078818985], [181.02135, 0.3269512460383307], [206.07307, 0.10884834262370184], [245.05876, 0.20821515796837928]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H18N2O4", "inchikey": "UWVQIROCRJWDKL-UHFFFAOYSA-N", "smiles": "CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Oxadixyl", "retention_time": null, "retention_index": 2295.7, "precursor_mz": 278.12595, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "277.118674", "peak_comments": {"77.03852": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "91.05418": "Theoretical m/z 91.054226, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True", "103.05415": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06986": "Theoretical m/z 105.069873, Mass diff 0 (0.13 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True", "117.06985": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.0651": "Theoretical m/z 118.065126, Mass diff 0 (0.22 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True", "131.07288": "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N", "132.08066": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "163.09906": "Theoretical m/z 163.099168, Mass diff 0 (0.66 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)C, Annotation [C10H13NO]+, Rule of HR False", "233.09195": "Theoretical m/z 233.092075, Mass diff 0 (0.54 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)N2C(=O)OCC2, Annotation [C12H14N2O3-H]+, Rule of HR True"}, "num_peaks": "12", "peaks_json": [[77.03852, 0.13491172110709232], [91.05418, 0.43739512183683593], [103.05415, 0.13115067055422935], [105.06986, 0.3145969532611619], [117.06985, 0.11243884402649401], [118.0651, 0.23552649889106986], [120.05232, 0.3526092775444884], [131.07288, 0.12458339540776286], [132.08066, 1.0], [133.08403, 0.1736467175870348], [163.09906, 0.29109583512344017], [233.09195, 0.19269210401593476]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H16F3NO4", "inchikey": "IBSNKSODLGJUMQ-SDNWHVSQSA-N", "smiles": "COC=C(C1=CC=CC=C1COC2=CC=CC(=N2)C(F)(F)F)C(=O)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Picoxystrobin", "retention_time": null, "retention_index": 2105.4, "precursor_mz": 367.1023, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "366.095024", "peak_comments": {"103.05417": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06979": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "129.03339": "Theoretical m/z 129.03404, Mass diff 0 (0 ppm), Formula C9H5O", "131.04907": "Theoretical m/z 131.049142, Mass diff 0 (0.55 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-3H]+, Rule of HR True", "145.06473": "Theoretical m/z 145.064798, Mass diff 0 (0.47 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True", "146.07242": "Theoretical m/z 146.072623, Mass diff 0 (1.39 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-2H]+, Rule of HR False", "173.05965": "Theoretical m/z 173.059701, Mass diff 0 (0.3 ppm), SMILES O=CC(=COC)C1=CC=CC=C1C, Annotation [C11H12O2-3H]+, Rule of HR True", "189.05454": "Theoretical m/z 189.05462, Mass diff 0 (0.42 ppm), SMILES O=C(O)C(=COC)C1=CC=CC=C1C, Annotation [C11H12O3-3H]+, Rule of HR True", "204.07812": "Theoretical m/z 204.078101, Mass diff 0 (0.09 ppm), SMILES O=C(OC)C(=COC)C1=CC=CC=C1C, Annotation [C12H14O3-2H]+, Rule of HR False", "303.05005": "Theoretical m/z 303.050152, Mass diff 0 (0.34 ppm), SMILES O=CC(=C)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO2-4H]+, Rule of HR False"}, "num_peaks": "14", "peaks_json": [[103.05417, 0.22464633654973182], [115.05418, 0.2668501365558012], [117.06979, 0.19116384963468105], [129.03339, 0.11717838827798473], [131.04907, 0.16890527657544951], [145.06473, 1.0], [146.06805, 0.13516674440333543], [146.07242, 0.2534622947443969], [172.0518, 0.1254837592791993], [173.05965, 0.23370146495144556], [189.05454, 0.15358406271761718], [204.07812, 0.17790941376202443], [303.05005, 0.411856858432362], [335.07614, 0.4918770105411724]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H30O5", "inchikey": "FIPWRIJSWJWJAI-UHFFFAOYSA-N", "smiles": "CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Piperonyl butoxide", "retention_time": null, "retention_index": 2431.9, "precursor_mz": 338.20828, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "337.201004", "peak_comments": {"119.08542": "Theoretical m/z 119.085529, Mass diff 0 (0.92 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-H]+, Rule of HR True", "131.04904": "Theoretical m/z 131.049148, Mass diff 0 (0.82 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-5H]+, Rule of HR True", "147.08028": "Theoretical m/z 147.080438, Mass diff 0 (1.07 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-3H]+, Rule of HR True", "149.05957": "Theoretical m/z 149.059701, Mass diff 0 (0.88 ppm), SMILES OC=1C=CC(=CC=1(O))CCC, Annotation [C9H12O2-3H]+, Rule of HR True", "161.05957": "Theoretical m/z 161.059707, Mass diff 0 (0.85 ppm), SMILES OC1=CC=C(C(=C1)CO)CCC, Annotation [C10H14O2-5H]+, Rule of HR True", "176.08305": "Theoretical m/z 176.083182, Mass diff 0 (0.75 ppm), SMILES O1C=2C=C(C(=CC=2(OC1))CCC)C, Annotation [C11H14O2-2H]+, Rule of HR False", "177.09068": "Theoretical m/z 177.091007, Mass diff 0 (1.85 ppm), SMILES O1C=2C=C(C(=CC=2(OC1))CCC)C, Annotation [C11H14O2-H]+, Rule of HR True"}, "num_peaks": "8", "peaks_json": [[118.07756, 0.10336478021372518], [119.08542, 0.12974179826433763], [131.04904, 0.1165863594791515], [147.08028, 0.11549313272147553], [149.05957, 0.21192795901079908], [161.05957, 0.1329130154446775], [176.08305, 1.0], [177.09068, 0.28225707695843666]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "BCQMBFHBDZVHKU-UHFFFAOYSA-N", "smiles": "CCNC1=NC(=NC(=N1)OC)NC(C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Terbumeton", "retention_time": null, "retention_index": 1721.0, "precursor_mz": 225.15813, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "224.150854", "peak_comments": {"111.05381": "Theoretical m/z 111.055838, Mass diff 0.001 (0 ppm), Formula C5H7N2O", "126.06599": "Theoretical m/z 126.066186, Mass diff 0 (1.56 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-3H]+, Rule of HR True", "154.07208": "Theoretical m/z 154.07233, Mass diff 0 (1.62 ppm), SMILES N=1C(=NC(=NC=1N)NC)OC, Annotation [C5H9N5O-H]+, Rule of HR True", "168.08786": "Theoretical m/z 168.087986, Mass diff 0 (0.75 ppm), SMILES N=1C(=NC(=NC=1N)NCC)OC, Annotation [C6H11N5O-H]+, Rule of HR True", "210.13466": "Theoretical m/z 210.134937, Mass diff 0 (1.32 ppm), SMILES N1=C(N=C(N=C1NC)NC(C)(C)C)OC, Annotation [C9H17N5O-H]+, Rule of HR True"}, "num_peaks": "9", "peaks_json": [[111.05381, 0.1320447030548559], [126.06599, 0.15943206250305633], [141.06429, 0.16287312391443048], [154.07208, 0.5409097402780192], [168.08786, 0.19238015106006923], [169.09558, 0.9703220582537293], [170.09889, 0.11011684736634435], [210.13466, 1.0], [211.13805, 0.11438598953741325]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H22O6", "inchikey": "JUVIOZPCNVVQFO-HBGVWJBISA-N", "smiles": "CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Rotenone", "retention_time": null, "retention_index": 3213.7, "precursor_mz": 394.1413, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "393.134024", "peak_comments": {"95.08548": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "177.05456": "Theoretical m/z 177.054626, Mass diff 0 (0.37 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-5H]+, Rule of HR True", "191.07013": "Theoretical m/z 191.070276, Mass diff 0 (0.76 ppm), SMILES O(C=1C=C2OCCCC2(=CC=1(OC)))C, Annotation [C11H14O3-3H]+, Rule of HR True", "394.1413": "Theoretical m/z 394.141084, Mass diff 0 (0.55 ppm), SMILES O=C3C=5C=CC=1OC(C(=C)C)CC=1C=5(OC4COC2=CC(OC)=C(OC)C=C2C34), Annotation [C23H22O6]+, Rule of HR False"}, "num_peaks": "6", "peaks_json": [[95.08548, 0.17374795332297266], [177.05456, 0.20310229603941682], [191.07013, 0.5967481081795467], [192.07793, 1.0], [193.08139, 0.10202417831586139], [394.1413, 0.18223996385450283]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H14Cl2N2O", "inchikey": "PZBPKYOVPCNPJY-UHFFFAOYSA-N", "smiles": "C=CCOC(CN1C=CN=C1)C2=C(C=C(C=C2)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Enilconazole", "retention_time": null, "retention_index": 2158.3, "precursor_mz": 296.04837, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "295.041094", "peak_comments": {"158.97618": "Theoretical m/z 158.976276, Mass diff 0 (0.6 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "172.95552": "Theoretical m/z 172.955545, Mass diff 0 (0.14 ppm), SMILES OCC=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O-3H]+, Rule of HR True", "215.00235": "Theoretical m/z 215.002491, Mass diff 0 (0.65 ppm), SMILES O(CC=C)CC=1C=CC(=CC=1Cl)Cl, Annotation [C10H10Cl2O-H]+, Rule of HR True"}, "num_peaks": "9", "peaks_json": [[158.97618, 0.20912055348292075], [160.97324, 0.127487536395986], [171.98398, 0.10908833040057844], [172.95552, 1.0], [173.95883, 0.14452908038919451], [174.95252, 0.6364357500451733], [176.94954, 0.1058126554053133], [215.00235, 0.44429322250835956], [216.9995, 0.294384250540701]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H6N2OS2", "inchikey": "UELITFHSCLAHKR-UHFFFAOYSA-N", "smiles": "CSC(=O)C1=C2C(=CC=C1)N=NS2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Acibenzolar-S-methyl", "retention_time": null, "retention_index": 1900.6, "precursor_mz": 189.06958, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "188.062304", "peak_comments": {"106.9949": "Theoretical m/z 106.994996, Mass diff 0 (0.9 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-3H]+, Rule of HR True", "134.98975": "Theoretical m/z 134.989908, Mass diff 0 (1.17 ppm), SMILES O=C(C1=CC=CC=C1)S, Annotation [C7H6OS-3H]+, Rule of HR True", "138.9669": "Theoretical m/z 138.967617, Mass diff 0 (0 ppm), Formula C6H3S2", "152.98254": "Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2", "166.96188": "Theoretical m/z 166.961984, Mass diff 0 (0.62 ppm), SMILES O=C(C=1C=CC=CC=1S)S, Annotation [C7H6OS2-3H]+, Rule of HR True", "180.97748": "Theoretical m/z 180.97764, Mass diff 0 (0.88 ppm), SMILES O=C(C=1C=CC=CC=1S)SC, Annotation [C8H8OS2-3H]+, Rule of HR True"}, "num_peaks": "10", "peaks_json": [[106.9949, 0.32495555626069583], [108.00269, 0.11435555241654409], [134.98975, 0.3732292876138588], [135.9976, 0.21920993697297164], [138.9669, 0.20580547659690668], [152.98254, 0.3157339139594683], [166.96188, 0.2043447842424354], [180.97748, 1.0], [181.98511, 0.5385390995154208], [182.97327, 0.1311729769327013]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H24N4O3S", "inchikey": "DSKJPMWIHSOYEA-UHFFFAOYSA-N", "smiles": "CCCCC1=C(N=C(N=C1OS(=O)(=O)N(C)C)NCC)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Bupirimate", "retention_time": null, "retention_index": 2206.2, "precursor_mz": 316.15631, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "315.14903400000003", "peak_comments": {"96.04433": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "108.01128": "Theoretical m/z 108.011379, Mass diff 0 (0.92 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True", "109.076": "Theoretical m/z 109.076021, Mass diff 0 (0.19 ppm), SMILES N(=CNCC)C(=C)C, Annotation [C6H12N2-3H]+, Rule of HR True", "138.10248": "Theoretical m/z 138.102568, Mass diff 0 (0.63 ppm), SMILES N1=CC=C(N=C1NCC)C, Annotation [C7H11N3+H]+, Rule of HR True", "150.10251": "Theoretical m/z 150.102573, Mass diff 0 (0.42 ppm), SMILES N1=CC(=C(N=C1NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True", "164.08185": "Theoretical m/z 164.081842, Mass diff 0 (0.05 ppm), SMILES OC1=NC(=NC(=C1C)C)NCC, Annotation [C8H13N3O-3H]+, Rule of HR True", "165.10226": "Theoretical m/z 165.102237, Mass diff 0 (0.14 ppm), SMILES OC1=NC=NC(=C1CCCC)C, Annotation [C9H14N2O-H]+, Rule of HR True", "166.09743": "Theoretical m/z 166.097492, Mass diff 0 (0.37 ppm), SMILES OC1=NC(=NC(=C1C)C)NCC, Annotation [C8H13N3O-H]+, Rule of HR True", "192.14941": "Theoretical m/z 192.149524, Mass diff 0 (0.6 ppm), SMILES N1=CC(=C(N=C1NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True", "193.14471": "Theoretical m/z 193.145322, Mass diff 0 (0 ppm), Formula C10H17N4", "208.14435": "Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)NCC, Annotation [C11H19N3O-H]+, Rule of HR True", "230.05931": "Theoretical m/z 230.059391, Mass diff 0 (0.35 ppm), SMILES O=S(=O)(OC1=NC=NC(=C1C)C)N(C)C, Annotation [C8H13N3O3S-H]+, Rule of HR True", "273.10129": "Theoretical m/z 273.101581, Mass diff 0 (1.07 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)N)NC, Annotation [C10H18N4O3S-H]+, Rule of HR True", "316.15631": "Theoretical m/z 316.156373, Mass diff 0 (0.2 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)NCC)N(C)C, Annotation [C13H24N4O3S]+, Rule of HR False"}, "num_peaks": "16", "peaks_json": [[96.04433, 0.15366304012116075], [108.01128, 0.10772456244940092], [109.076, 0.14274641304448205], [138.10248, 0.20519399265114055], [150.10251, 0.22129058059273138], [164.08185, 0.1503083914699053], [165.10226, 0.13892422630218568], [166.09743, 0.42540797354328513], [192.14941, 0.12055548942972974], [193.14471, 0.7284656972848622], [194.148, 0.1070868985699378], [208.14435, 1.0], [209.14763, 0.15107895970850824], [230.05931, 0.11174337376471542], [273.10129, 0.694472245793799], [316.15631, 0.22571482587758948]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H23N3OS", "inchikey": "PRLVTUNWOQKEAI-UHFFFAOYSA-N", "smiles": "CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Buprofezin", "retention_time": null, "retention_index": 2197.8, "precursor_mz": 305.15527, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "304.147994", "peak_comments": {"77.03848": "Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "83.06027": "Theoretical m/z 83.060373, Mass diff 0 (1.24 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True", "84.04433": "Theoretical m/z 84.044389, Mass diff 0 (0.7 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-3H]+, Rule of HR True", "91.05416": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "100.02142": "Theoretical m/z 100.021547, Mass diff 0 (1.27 ppm), SMILES N(=CS)C(C)C, Annotation [C4H9NS-3H]+, Rule of HR True", "104.04937": "Theoretical m/z 104.049478, Mass diff 0 (1.04 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-3H]+, Rule of HR True", "105.0572": "Theoretical m/z 105.057303, Mass diff 0 (0.98 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-2H]+, Rule of HR False", "106.06498": "Theoretical m/z 106.065128, Mass diff 0 (1.4 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-H]+, Rule of HR True", "107.07278": "Theoretical m/z 107.072953, Mass diff 0 (1.62 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N]+, Rule of HR False", "115.03233": "Theoretical m/z 115.032441, Mass diff 0 (0.97 ppm), SMILES N=C(NC(C)C)S, Annotation [C4H10N2S-3H]+, Rule of HR True", "116.0527": "Theoretical m/z 116.052845, Mass diff 0 (1.25 ppm), SMILES N(=CS)C(C)(C)C, Annotation [C5H11NS-H]+, Rule of HR True", "157.07927": "Theoretical m/z 157.0794, Mass diff 0 (0.83 ppm), SMILES N(=C(NCC)S)C(C)(C)C, Annotation [C7H16N2S-3H]+, Rule of HR True", "171.09488": "Theoretical m/z 171.095041, Mass diff 0 (0.94 ppm), SMILES N(=C(NC(C)C)S)C(C)(C)C, Annotation [C8H18N2S-3H]+, Rule of HR True", "172.10262": "Theoretical m/z 172.102866, Mass diff 0 (1.43 ppm), SMILES N(=C(NC(C)C)S)C(C)(C)C, Annotation [C8H18N2S-2H]+, Rule of HR False", "175.08643": "Theoretical m/z 175.086587, Mass diff 0 (0.9 ppm), SMILES O=C(NC1=CC=CC=C1)NC(C)C, Annotation [C10H14N2O-3H]+, Rule of HR True", "190.10986": "Theoretical m/z 190.110068, Mass diff 0 (1.09 ppm), SMILES O=C(NC(C)C)N(C1=CC=CC=C1)C, Annotation [C11H16N2O-2H]+, Rule of HR False", "249.10548": "Theoretical m/z 249.10561, Mass diff 0 (0.52 ppm), SMILES O=CN(C1=CC=CC=C1)CSC=NC(C)(C)C, Annotation [C13H18N2OS-H]+, Rule of HR True"}, "num_peaks": "22", "peaks_json": [[77.03848, 0.27626739122114724], [83.06027, 0.47863662092123366], [84.04433, 0.18401959036586274], [91.05416, 0.10705221948944793], [100.02142, 0.33851121881061874], [104.04937, 0.5338234198085178], [105.0572, 0.9634476667009103], [106.06498, 0.6809277197986475], [107.07278, 0.10091941572345667], [115.03233, 0.313505427612032], [116.0527, 0.15747427197080027], [119.03644, 0.3339994722455549], [131.07619, 0.22633643237995096], [140.1306, 0.11622578020034526], [157.07927, 0.16554881426467893], [171.09488, 0.44964013995564445], [172.10262, 0.49321296704757644], [175.08643, 1.0], [176.08974, 0.11057296608069808], [190.10986, 0.15803959366936385], [248.09746, 0.14830866786317864], [249.10548, 0.2649070487447703]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H13NO2S", "inchikey": "GYSSRZJIHXQEHQ-UHFFFAOYSA-N", "smiles": "CC1=C(SCCO1)C(=O)NC2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Carboxin", "retention_time": null, "retention_index": 2221.0, "precursor_mz": 235.06619, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "234.05891400000002", "peak_comments": {"86.98994": "Theoretical m/z 86.989915, Mass diff 0 (0.28 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True", "143.01614": "Theoretical m/z 143.016132, Mass diff 0 (0.06 ppm), SMILES O=CC1=C(OCCS1)C, Annotation [C6H8O2S-H]+, Rule of HR True", "235.06619": "Theoretical m/z 235.066148, Mass diff 0 (0.18 ppm), SMILES O=C(NC1=CC=CC=C1)C2=C(OCCS2)C, Annotation [C12H13NO2S]+, Rule of HR False"}, "num_peaks": "4", "peaks_json": [[86.98994, 0.23275434394540162], [143.01614, 1.0], [218.03969, 0.14487252430858777], [235.06619, 0.43433546004682727]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H18O5S", "inchikey": "IRCMYGHHKLLGHV-UHFFFAOYSA-N", "smiles": "CCOC1C(C2=C(O1)C=CC(=C2)OS(=O)(=O)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Ethofumesate", "retention_time": null, "retention_index": 1954.4, "precursor_mz": 286.08679, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "285.079514", "peak_comments": {"79.05419": "Theoretical m/z 79.054228, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True", "91.0542": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "105.06984": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05416": "Theoretical m/z 115.054229, Mass diff 0 (0.6 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-5H]+, Rule of HR True", "133.0647": "Theoretical m/z 133.064798, Mass diff 0 (0.73 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-3H]+, Rule of HR True", "137.05962": "Theoretical m/z 137.060255, Mass diff 0 (0 ppm), Formula C8H9O2", "161.0596": "Theoretical m/z 161.059701, Mass diff 0 (0.63 ppm), SMILES OC=1C=CC=2OCC(C=2(C=1))(C)C, Annotation [C10H12O2-3H]+, Rule of HR True", "163.07518": "Theoretical m/z 163.075351, Mass diff 0 (1.05 ppm), SMILES OC=1C=CC=2OCC(C=2(C=1))(C)C, Annotation [C10H12O2-H]+, Rule of HR True", "179.07016": "Theoretical m/z 179.07027, Mass diff 0 (0.62 ppm), SMILES OC=1C=CC=2OC(O)C(C=2(C=1))(C)C, Annotation [C10H12O3-H]+, Rule of HR True", "207.1015": "Theoretical m/z 207.101566, Mass diff 0 (0.32 ppm), SMILES OC=1C=CC=2OC(OCC)C(C=2(C=1))(C)C, Annotation [C12H16O3-H]+, Rule of HR True", "286.08679": "Theoretical m/z 286.086945, Mass diff 0 (0.54 ppm), SMILES O=S(=O)(OC=1C=CC=2OC(OCC)C(C=2(C=1))(C)C)C, Annotation [C13H18O5S]+, Rule of HR False"}, "num_peaks": "13", "peaks_json": [[79.05419, 0.1392834489952906], [91.0542, 0.1456948233889637], [105.06984, 0.29471655075385655], [115.05416, 0.14265948876449097], [133.0647, 0.3868381358475808], [137.05962, 0.565607729176301], [161.0596, 1.0], [162.06293, 0.1395183569693118], [163.07518, 0.1571750863529426], [179.07016, 0.3858738890199595], [207.1015, 0.9146502804597079], [208.1048, 0.1224932435932507], [286.08679, 0.294378369815484]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H17N3OS", "inchikey": "LMVPQMGRYSRMIW-KRWDZBQOSA-N", "smiles": "CC1(C(=O)N(C(=N1)SC)NC2=CC=CC=C2)C3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Fenamidone", "retention_time": null, "retention_index": 2516.1, "precursor_mz": 311.10815, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "310.10087400000003", "peak_comments": {"77.03851": "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "91.04161": "Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False", "103.05415": "Theoretical m/z 103.054223, Mass diff 0 (0.71 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True", "206.07457": "Theoretical m/z 206.07464, Mass diff 0 (0.34 ppm), SMILES N(=C(NN)SC)C(C1=CC=CC=C1)C, Annotation [C10H15N3S-3H]+, Rule of HR True", "237.10208": "Theoretical m/z 237.102243, Mass diff 0 (0.69 ppm), SMILES O=C(NNC1=CC=CC=C1)C(C2=CC=CC=C2)C, Annotation [C15H16N2O-3H]+, Rule of HR True", "268.09": "Theoretical m/z 268.090295, Mass diff 0 (1.1 ppm), SMILES N(=C(NNC1=CC=CC=C1)S)C(C2=CC=CC=C2)C, Annotation [C15H17N3S-3H]+, Rule of HR True"}, "num_peaks": "10", "peaks_json": [[77.03851, 0.1341728006141734], [91.04161, 0.14196713486951465], [103.05415, 0.13231626786608644], [206.07457, 0.2477103476704148], [210.11507, 0.1254196447843151], [237.10208, 0.5638187350251782], [238.10997, 0.737876380592742], [239.11317, 0.12354824276317873], [268.09, 1.0], [269.09351, 0.15574634382295574]]}], "queries": [{"ionmode": "negative", "spectrumtype": "Centroid", "compound_name": "C019", "retention_time": 688.11, "retention_index": 4135.446429, "charge": -1, "num_peaks": "21", "peaks_json": [[164.985419247789, 0.2949419846671587], [179.033979756352, 0.1975962017168221], [194.04893073403, 0.1080780080055076], [248.988380501455, 0.4192550107623055], [251.037178293, 0.1975188727945594], [283.099929585291, 0.24858700581303622], [313.053040045895, 0.15255184988804857], [329.031653006854, 0.12152318335456756], [341.157248840923, 0.33065016037294653], [385.022947628725, 0.11792404215662944], [401.053681557414, 0.5558197970588639], [403.051400482668, 0.10684249115159443], [415.106669687654, 1.0], [416.107049345269, 0.3343846089983622], [417.104122333661, 0.16072829222839785], [489.124198650628, 0.7880577919119076], [535.10922525834, 0.17951802003040962], [550.163296442538, 0.22193082425956692], [551.161445828019, 0.11285226875001307], [564.146181690587, 0.10968283775320925], [623.183150220198, 0.24882510323783946]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "compound_name": "C008", "retention_time": 383.25, "retention_index": 2436.111111, "charge": -1, "num_peaks": "10", "peaks_json": [[167.06348032557, 0.2012680241749571], [169.042872715042, 0.22527813564183466], [185.073952424469, 0.1146092209329471], [224.061333736415, 0.637856954108077], [241.084284214072, 0.5378362429201462], [243.086918863664, 0.8440889152136807], [245.102418520421, 1.0], [257.113614660022, 0.7014464407039914], [258.111154671539, 0.45403443749116], [315.119168534318, 0.2802677742648726]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "compound_name": "C001", "retention_time": 268.99, "retention_index": 1800.989583, "charge": -1, "num_peaks": "7", "peaks_json": [[147.065597668017, 0.20713460605355152], [149.044686744287, 0.15021454193335101], [183.047097257536, 0.2756365347787095], [257.066031671279, 0.16716705800250425], [273.097313808265, 1.0], [274.099806030141, 0.1382750943677773], [347.116266654718, 0.10796331331103011]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "compound_name": "C010", "retention_time": 271.76, "retention_index": 1815.416667, "charge": -1, "num_peaks": "12", "peaks_json": [[76.0323849976885, 0.5337096603553363], [107.129167494293, 0.17750725429827036], [120.05545372843, 0.732323548309492], [132.054968772294, 0.6582449478277536], [136.084083848357, 0.18110012219874336], [138.177598969977, 0.10980088538234019], [311.387345297053, 0.3149229368865709], [312.394070075839, 1.0], [313.396963036504, 0.1996701454734163], [329.397982197985, 0.17215789049120694], [330.403963356557, 0.5441264876224288], [331.407288294656, 0.1075489761979763]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "compound_name": "C009", "retention_time": 224.1, "retention_index": 1606.578947, "charge": -1, "num_peaks": "5", "peaks_json": [[128.088974937905, 0.30238672398872746], [142.104728421893, 0.13125344469355718], [230.102912184687, 0.13629903834332716], [246.13394892703, 1.0], [247.135560589937, 0.1027800448922141]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "compound_name": "C011", "retention_time": 322.28, "retention_index": 2083.777778, "charge": -1, "num_peaks": "8", "peaks_json": [[191.091545005862, 0.3661694612326083], [204.099524919261, 0.1379655416395176], [217.107439740029, 0.8659676702439103], [221.084188869749, 0.13224939836684152], [265.110639707297, 0.12404535021125133], [305.141591931944, 1.0], [306.142075983677, 0.19894438269593562], [318.149353523284, 0.5161780338363837]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "compound_name": "C013", "retention_time": 471.03, "retention_index": 3168.684211, "charge": -1, "num_peaks": "6", "peaks_json": [[78.0464517452347, 0.13019193533313522], [155.087332200892, 0.16981875175936348], [207.101729466849, 1.0], [313.053036971607, 0.12108100658431745], [353.320009154806, 0.2895861096886366], [624.30876303981, 0.14852029190801175]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "compound_name": "C041", "retention_time": 122.44, "retention_index": 1079.198718, "charge": -1, "num_peaks": "1", "peaks_json": [[116.088997408008, 1.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "compound_name": "C050", "retention_time": 128.53, "retention_index": 1117.761905, "charge": -1, "num_peaks": "1", "peaks_json": [[102.073359041231, 1.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "compound_name": "C069", "retention_time": 130.09, "retention_index": 1125.190476, "charge": -1, "num_peaks": "8", "peaks_json": [[134.021244935394, 0.18281979746493143], [147.080421965043, 0.3683858038115624], [150.063347848235, 0.3819412967180294], [160.024341555837, 0.47490746193406086], [162.08910170411, 0.27673768751964994], [205.093030465047, 0.4012248032560693], [220.081704158572, 1.0], [235.106747182104, 0.7075533165463641]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "compound_name": "C014", "retention_time": 149.98, "retention_index": 1221.770833, "charge": -1, "num_peaks": "3", "peaks_json": [[171.076628128387, 0.12948055972335312], [173.056092525207, 0.18246134144138665], [189.087411152082, 1.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "compound_name": "C029", "retention_time": 153.57, "retention_index": 1240.46875, "charge": -1, "num_peaks": "3", "peaks_json": [[116.052564867506, 1.0], [132.029600927707, 0.12689829410321965], [132.083789233333, 0.3507407248532744]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "compound_name": "C006", "retention_time": 156.39, "retention_index": 1255.15625, "charge": -1, "num_peaks": "3", "peaks_json": [[299.071009675447, 1.0], [300.071429803414, 0.18238770448690378], [301.067910960327, 0.1010859779315089]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "compound_name": "C037", "retention_time": 164.57, "retention_index": 1297.760417, "charge": -1, "num_peaks": "5", "peaks_json": [[100.05774324508, 0.2640634433277411], [248.131422378151, 1.0], [249.13338272019, 0.13626147358910293], [250.129606017071, 0.10544247518600247], [276.123899136767, 0.2316578131836258]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "compound_name": "C021", "retention_time": 174.46, "retention_index": 1347.777778, "charge": -1, "num_peaks": "2", "peaks_json": [[188.092123859557, 0.22427894608758192], [204.123376447631, 1.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "compound_name": "C016", "retention_time": 179.44, "retention_index": 1372.929293, "charge": -1, "num_peaks": "8", "peaks_json": [[86.0420870540736, 0.14945671155389056], [101.065578958178, 0.38460790646924553], [117.07243604453, 0.21780772027403505], [202.107788980815, 0.221403432906865], [218.138865175698, 1.0], [219.139434277936, 0.1075561928722313], [291.150168877686, 0.5653688812888795], [292.157980784891, 0.267360231844464]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "compound_name": "C025", "retention_time": 220.4, "retention_index": 1588.172043, "charge": -1, "num_peaks": "8", "peaks_json": [[114.073423022262, 0.3510348526545719], [143.06934696188, 0.10927844891475376], [154.992258346541, 0.10405629672656505], [157.089745216771, 1.0], [158.089661285724, 0.11545470448077229], [211.000467232136, 0.6648097091079893], [257.113532295932, 0.20995028751331699], [258.097829676371, 0.5843825936506575]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "compound_name": "C015", "retention_time": 235.46, "retention_index": 1656.403509, "charge": -1, "num_peaks": "12", "peaks_json": [[116.088989702621, 0.9091030705656789], [132.083778515899, 0.8268089427856212], [142.085157136161, 0.10472685970832744], [159.070534507671, 0.19930942887465936], [190.088324913941, 0.16432662708724907], [202.073511069937, 0.2387199401868606], [231.133869389741, 1.0], [233.13059513764, 0.2279273153750065], [245.089202126751, 0.11091993520834556], [258.120872110843, 0.3702847471021513], [326.108780005433, 0.4247496645479584], [327.10935199278, 0.1001523664941656]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "compound_name": "C007", "retention_time": 255.61, "retention_index": 1743.632479, "charge": -1, "num_peaks": "8", "peaks_json": [[211.000507408305, 0.13771709294028295], [299.071055799686, 1.0], [300.071132690599, 0.16807785518057589], [301.067944921725, 0.10086368832147423], [315.102720545797, 0.2203363510046821], [341.081343197731, 0.13014989147872946], [357.112852227816, 0.6672091430072905], [358.114507264212, 0.14479908819241874]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "compound_name": "C042", "retention_time": 271.39, "retention_index": 1813.489583, "charge": -1, "num_peaks": "3", "peaks_json": [[73.0496913278189, 0.11921549545569324], [157.11542090916, 1.0], [256.1657476594, 0.7086701994964388]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "compound_name": "C004", "retention_time": 281.14, "retention_index": 1864.270833, "charge": -1, "num_peaks": "17", "peaks_json": [[89.0417212260272, 0.23494942333280977], [103.057402645866, 0.5807959275528142], [117.036565950721, 0.195878147097498], [133.067622940029, 0.12195542653444963], [142.068329871816, 0.12943746448551907], [173.086694269178, 0.1574631467177065], [189.076169715928, 0.6454680747121982], [201.099984383691, 0.1333409282508609], [218.106794379465, 0.2618440459183208], [218.111164744607, 0.2702417190442399], [219.10442246025, 0.15667241256319706], [221.084059323829, 0.10550270199390377], [262.130014540454, 0.1572449159296949], [277.147232129808, 0.6023794508488612], [307.157207611693, 1.0], [308.157842265781, 0.20296183914530946], [364.17811863351, 0.26193844673334576]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "compound_name": "C002", "retention_time": 290.89, "retention_index": 1915.052083, "charge": -1, "num_peaks": "10", "peaks_json": [[128.089034552709, 0.13393450828356335], [154.091894366848, 1.0], [155.099727288506, 0.16301363962551516], [156.120166450827, 0.8964227397337443], [157.121496619714, 0.11524274314282705], [174.112663155196, 0.6979089115399124], [175.112170691358, 0.10365581998712499], [230.11510202532, 0.1894451089787137], [238.119217265137, 0.11784457514528428], [254.15027250779, 0.44050065293076174]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "compound_name": "C032", "retention_time": 293.8, "retention_index": 1930.208333, "charge": -1, "num_peaks": "32", "peaks_json": [[97.0284464523265, 0.2278586602612056], [101.057276691524, 0.3232446066318834], [101.061050318588, 0.3098315932617995], [102.0545547641, 0.23872085130908302], [117.056256394175, 0.2563727423019611], [135.062499714989, 0.610468971931167], [144.053477738533, 0.1808385803683561], [161.041476402708, 0.15262465982172557], [169.079018375922, 0.24157261759031765], [175.055505897625, 0.12086777797990718], [176.052466278487, 0.3242887065792819], [180.090606856118, 0.3115580689153444], [184.087743496986, 0.12775930445925554], [193.067673166181, 0.2323651276187658], [218.07617589558, 0.12327466654628201], [218.090165214098, 0.6013726185000988], [221.102841025724, 0.31892447201821295], [248.091817520042, 0.12711322716734588], [250.071128737698, 0.5267387288549967], [264.123968255395, 0.39933671908991425], [265.107288629308, 1.0], [266.111080001919, 0.33022892814390054], [267.086687778924, 0.4317695975596007], [268.129715772248, 0.40828253423088334], [282.159255908762, 0.23589178977215722], [283.154778825553, 0.2837786020596094], [296.160515979017, 0.1696577271731348], [305.105780505281, 0.2570551843186925], [321.153363611387, 0.6273764072482084], [329.141929921441, 0.20313909535094765], [332.158873244121, 0.18148608996890206], [421.207975743072, 0.32129868272829276]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "compound_name": "C039", "retention_time": 294.04, "retention_index": 1931.458333, "charge": -1, "num_peaks": "2", "peaks_json": [[218.102502561969, 1.0], [280.154644213041, 0.13786253760260658]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "compound_name": "C033", "retention_time": 308.58, "retention_index": 2007.666667, "charge": -1, "num_peaks": "10", "peaks_json": [[256.093861318806, 0.12095478415003581], [278.101525992935, 0.15768053111842914], [279.108770697625, 0.25425880273214385], [283.084961315329, 0.1085021396062658], [294.132890613133, 0.38455772263815524], [295.103547633807, 0.301451080877451], [353.127560017149, 1.0], [354.128795201405, 0.3419191005982325], [355.122537504109, 0.32743502293635307], [371.138589402205, 0.10100574358494285]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "compound_name": "C003", "retention_time": 319.68, "retention_index": 2069.333333, "charge": -1, "num_peaks": "13", "peaks_json": [[87.0553285125512, 0.10115088599419486], [89.0417142929142, 0.10119698871156718], [129.036692025662, 0.16682998898622317], [129.072869578599, 0.48768164401120506], [157.067778706704, 0.41578306919330404], [158.063049350607, 0.10888564299681715], [201.105247648349, 0.16339756199767852], [205.107609165375, 0.3935261020828755], [213.105228486782, 0.10078266134531969], [274.128730992046, 0.19010295671003505], [319.157101342607, 1.0], [320.158352325734, 0.2403087341353364], [321.153241677135, 0.10198445922233665]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "compound_name": "C040", "retention_time": 321.31, "retention_index": 2078.388889, "charge": -1, "num_peaks": "12", "peaks_json": [[97.0397339680025, 0.11099759011472106], [114.054970932673, 0.1240782549223335], [116.052581648017, 0.2987418864554027], [127.057390248286, 0.11650242013498617], [171.094683162695, 0.674242330432969], [173.086678279934, 0.6397516288171441], [179.063456376317, 0.1162542131323335], [204.1102479839, 0.15137553405192403], [207.032182874338, 1.0], [243.114688975684, 0.4477418503699622], [255.11588382923, 0.12928333127252975], [285.144932643761, 0.19885463693265196]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "compound_name": "C043", "retention_time": 322.55, "retention_index": 2085.277778, "charge": -1, "num_peaks": "16", "peaks_json": [[200.09747430305, 0.11277878621444011], [231.116037759149, 0.18900849057651525], [271.118058631062, 0.12316121814137056], [320.145969537816, 1.0], [322.141612926358, 0.10504515052606603], [353.091465715207, 0.1124859344796546], [367.143453851581, 0.33099543082613375], [379.161056373234, 0.13164083512518757], [382.168034222366, 0.3009804764816402], [419.192353431449, 0.18389530392261166], [442.162856005418, 0.36515463477874716], [443.158896747995, 0.1680088647615012], [456.186266752889, 0.45283153424528616], [457.187818940189, 0.17820218446307576], [507.225806261072, 0.17363575402720918], [508.226752580767, 0.10976674560115059]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "compound_name": "C106", "retention_time": 327.31, "retention_index": 2113.024691, "charge": -1, "num_peaks": "3", "peaks_json": [[107.060453875425, 0.10232574867192076], [342.191499357712, 0.13818611585201976], [352.14363537673, 1.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "compound_name": "C048", "retention_time": 332.6, "retention_index": 2145.679012, "charge": -1, "num_peaks": "15", "peaks_json": [[170.086332975955, 0.24387834542173153], [249.09266209649, 0.10108767544176506], [265.10006445182, 0.6932233056532271], [280.122070170931, 0.16878402490714745], [326.189386870785, 1.0], [365.164412462921, 0.2542560761148492], [401.210234296709, 0.18676118345896756], [402.208423769061, 0.15087449145103332], [407.175441272852, 0.15475381331317115], [428.20358106623, 0.2867725642677571], [429.204289307621, 0.1373688856604778], [430.199491300068, 0.12038825711655168], [477.244130747149, 0.18174147156826556], [478.247323567868, 0.13698172374059805], [479.242460163612, 0.22163003530689754]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "compound_name": "C031", "retention_time": 343.13, "retention_index": 2209.611111, "charge": -1, "num_peaks": "3", "peaks_json": [[202.104399178954, 1.0], [203.108034494641, 0.12417747403132066], [291.150224848427, 0.16862913775794397]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "compound_name": "C023", "retention_time": 350.31, "retention_index": 2249.5, "charge": -1, "num_peaks": "18", "peaks_json": [[181.079090288901, 0.17549717872174325], [195.094738008829, 0.15631496794636113], [197.110298763064, 0.3003771701274095], [209.074856013102, 0.2763431171506223], [222.081884374246, 0.19013940797043805], [222.105547760039, 0.3095384498344639], [225.105381556765, 0.398504654585965], [250.100377911659, 0.16210221960223087], [284.089633213583, 0.2091940170851984], [294.104467454403, 0.15460461159976388], [296.089123702051, 0.14481619547996752], [311.160339268322, 1.0], [312.162791273021, 0.13094253712755102], [336.155480659395, 0.2200189140011492], [337.163122984553, 0.14798643689442573], [340.149205503343, 0.16668873136647], [356.129478542785, 0.4127151689700663], [371.129225115983, 0.16452837685092797]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "compound_name": "C017", "retention_time": 363.28, "retention_index": 2321.555556, "charge": -1, "num_peaks": "29", "peaks_json": [[96.0444072131039, 0.2877354063243252], [112.039308708706, 0.1734269031238527], [152.034126557822, 0.552505997094833], [160.039220578349, 0.840860491324405], [166.050528490317, 0.17159078647022205], [168.059981182251, 0.11851536386419143], [178.04953633373, 0.21045898446853], [186.094306390545, 0.6467117403866107], [187.097681648484, 0.15732913627148945], [199.065318185637, 0.2102728749980047], [200.04959610159, 0.16812297476335658], [207.047215024998, 0.29689739652337704], [209.062482948667, 0.11800321164620813], [228.104835108508, 0.33142888885341676], [234.058024007269, 0.10604429262374894], [235.041774349505, 0.25313018021613165], [242.114336943818, 0.5293364023815985], [251.073039314037, 0.10392736443883985], [252.068681412175, 0.11503130876179227], [262.106485915524, 0.18586633039092054], [270.073861516055, 0.13097315434099], [283.082109287145, 0.3172965473207017], [286.104988585487, 1.0], [287.107464137544, 0.25690000159624565], [333.122988617868, 0.1068244097881782], [339.155423098214, 0.5298235765479592], [374.14466736748, 0.12056203170143821], [397.131397320935, 0.13408606317940205], [462.216349668248, 0.17704345938352994]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "compound_name": "C035", "retention_time": 419.04, "retention_index": 2687.619048, "charge": -1, "num_peaks": "2", "peaks_json": [[204.099626323395, 1.0], [361.168017007879, 0.1653680228342615]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "compound_name": "C047", "retention_time": 422.18, "retention_index": 2713.859649, "charge": -1, "num_peaks": "8", "peaks_json": [[84.0808191171686, 1.0], [98.0964571576452, 0.15522891416380166], [112.112091323483, 0.1557127307689713], [155.107952200175, 0.29672010420748607], [183.13107483676, 0.16086445946425787], [229.155358701312, 0.2159839475719858], [257.186632571696, 0.1598654545259845], [374.181671825121, 0.13141815925120268]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "compound_name": "C024", "retention_time": 424.04, "retention_index": 2730.175439, "charge": -1, "num_peaks": "2", "peaks_json": [[174.112715553449, 1.0], [175.112210626881, 0.13556823348070432]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "compound_name": "C022", "retention_time": 424.58, "retention_index": 2734.912281, "charge": -1, "num_peaks": "6", "peaks_json": [[116.089026787899, 0.6579882206689833], [142.104767574255, 0.2127980419297305], [144.120327874097, 1.0], [156.120247878266, 0.17502097373265016], [160.097244503421, 0.24365566942283307], [172.0972937679, 0.2877341841896539]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "compound_name": "C030", "retention_time": 429.44, "retention_index": 2777.54386, "charge": -1, "num_peaks": "17", "peaks_json": [[81.0335514238126, 0.25416242551513457], [255.086554559247, 0.1988734821111707], [315.102721812664, 0.8581505299547239], [316.102389737487, 0.16809913996556927], [317.081716363089, 0.14703495152281612], [317.141985119681, 0.12734660486932362], [342.149036618437, 0.19276549761494], [343.15728471608, 0.2216214975427697], [345.13655980155, 0.15961125593589198], [371.129441802782, 0.18617321145727878], [445.147122221048, 0.4614079101700023], [446.149390657122, 0.19409363361680051], [447.142657769277, 0.15380009470822023], [461.178812403343, 1.0], [462.180517288488, 0.3541879106501183], [463.176454840769, 0.14841948967957155], [533.219885049753, 0.11324535896846633]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "compound_name": "C038", "retention_time": 442.98, "retention_index": 2907.222222, "charge": -1, "num_peaks": "29", "peaks_json": [[99.0804884227928, 0.14167705576294404], [106.065225480003, 0.3942188745958433], [117.07012981231, 1.0], [118.065215169466, 0.3903128989971802], [128.062047037701, 0.3077384510615469], [143.088680889014, 0.9839978186770905], [148.075647089784, 0.3303151431747677], [167.088723643923, 0.3308140853792273], [169.104319112695, 0.4828094890202394], [185.095395837561, 0.15837351569452537], [185.132380916644, 0.1488431530119674], [193.104078598795, 0.19615501999730434], [211.111807798743, 0.397400737745717], [211.148156111988, 0.2988700986353674], [212.110165228441, 0.3003297436082436], [226.089535059062, 0.6721620836237227], [233.102515965042, 0.3514564469091544], [255.122979031483, 0.3499792291847549], [273.167378839384, 0.14019899702524743], [351.217488143476, 0.1259340393271097], [392.214532169021, 0.10583691999683956], [393.227141019897, 0.26119447348030556], [481.262106443751, 0.2843429661078281], [482.264034187953, 0.10313744436863029], [484.280021734427, 0.13331118664984346], [552.348366341111, 0.1011296800453439], [566.351974463013, 0.1216055652063061], [567.27727231121, 0.2152010497616502], [568.279454709462, 0.15138248200286875]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "compound_name": "C026", "retention_time": 466.68, "retention_index": 3130.526316, "charge": -1, "num_peaks": "27", "peaks_json": [[136.039304645197, 0.6668951318611679], [159.047273175015, 0.2611781083751692], [167.033840626288, 0.18826372210077758], [187.078483525238, 0.14661625332592093], [192.066380296325, 0.24281655135005686], [196.060509740673, 0.35581828024727], [208.060638207996, 0.15726260800613487], [227.073605801185, 0.22659390680359184], [234.074893224332, 0.4359968138843854], [259.141764658932, 0.6679120472749335], [270.115652387086, 0.5024783934851609], [298.110609077946, 0.9713279853030223], [299.113567689431, 0.257794637845211], [300.144316983652, 1.0], [310.11043214709, 0.12137368421732941], [324.12633578117, 0.4678889040474385], [358.149702869035, 0.3831377762924749], [376.161028159043, 0.21014673358520028], [414.176139400716, 0.266583512033832], [415.178595464901, 0.18438072448231496], [478.210856498545, 0.5425429395294904], [504.22591790075, 0.42118144678132874], [505.229611771036, 0.2818708799444046], [506.224401680961, 0.12155714379552926], [552.266802257116, 0.18241663473383055], [594.27700383899, 0.1453735460277608], [595.281245956406, 0.15980477903241216]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "compound_name": "C005", "retention_time": 470.86, "retention_index": 3167.192982, "charge": -1, "num_peaks": "28", "peaks_json": [[77.0385664511503, 0.10373451506846496], [91.0542569755102, 0.5165039983435139], [120.093363991862, 0.10968442910380573], [129.072703863173, 1.0], [149.13252530075, 0.14112886513701356], [157.10102000482, 0.12379516318226066], [159.116757656893, 0.31071241016327067], [160.124577046282, 0.15604851328987246], [161.132408952607, 0.18549688768084258], [163.147965907767, 0.18116049571424378], [171.116827012348, 0.11035186546615654], [173.132450599756, 0.15412660452360122], [199.148125910147, 0.10593325881919821], [203.179597701892, 0.15663525298604428], [213.163606081894, 0.167960987446815], [217.19503711512, 0.1368235229106653], [219.210613084576, 0.10786394908582858], [233.225592367444, 0.1256827503131751], [247.241903470725, 0.20616325369199948], [255.210974513013, 0.3175213629802995], [328.312060049446, 0.18932521058258608], [329.320206601031, 0.6263015164798371], [330.323340895114, 0.20207975925915925], [354.32383876836, 0.12775509972781643], [368.34317293615, 0.5614660966440764], [369.347017588821, 0.1950344074848042], [443.370317749092, 0.11166226248014645], [458.394395914106, 0.19979742191478692]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "compound_name": "C034", "retention_time": 472.04, "retention_index": 3177.54386, "charge": -1, "num_peaks": "26", "peaks_json": [[79.054276509157, 0.5795993111435284], [79.9256271001622, 0.41763065875110794], [81.0699028490817, 0.7564582076337064], [81.9236143390691, 0.40590735252288457], [83.0855197742773, 0.20820618213765132], [93.0699125441727, 0.6385176421137845], [95.0855228641286, 0.9924853233750849], [97.1012304653706, 0.16913488352905443], [105.069966409147, 0.9485130572260605], [106.077731236607, 0.10131525696957949], [109.101180470828, 0.5590165145064263], [111.116884954921, 0.150258970789803], [115.054173067603, 0.21371335928573482], [117.069989480068, 0.4942899883940035], [118.077691617587, 0.10448844951956063], [119.085572568403, 0.8621783003128939], [123.11679448774, 0.30270844794738233], [128.061976196738, 0.13311338550250384], [131.085646471898, 0.5608894003827566], [133.1012370695, 0.6001958933722773], [135.116884989063, 0.5024686154449652], [143.085500237204, 0.45043599779232774], [145.101085467268, 1.0], [147.116848701127, 0.5185789936304243], [154.078965344867, 0.12597517395456323], [158.107366995179, 0.12337803287471541]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "compound_name": "C046", "retention_time": 473.25, "retention_index": 3188.157895, "charge": -1, "num_peaks": "15", "peaks_json": [[169.091814824045, 0.18658628295598553], [181.067404235639, 0.12949118524666617], [224.0738886392, 0.12987858489443269], [243.122997622351, 1.0], [250.089657359438, 0.13759362622546123], [254.084524085365, 0.23169259846429924], [270.134154286255, 0.1298761014080423], [292.1001454618, 0.11521944909536161], [356.134491294237, 0.27836782318468534], [382.15043389183, 0.2874941026284154], [402.194149068429, 0.13420032368186718], [472.200233326038, 0.14973598480193553], [473.201914910151, 0.10261774245320579], [562.252270006814, 0.23853614201995008], [563.252100037042, 0.10533483405368169]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "compound_name": "C036", "retention_time": 475.39, "retention_index": 3206.269841, "charge": -1, "num_peaks": "12", "peaks_json": [[251.037265753883, 0.1923204019726969], [271.118092199178, 0.35173896289685075], [326.965485885604, 0.18168291977417092], [341.017166438337, 1.0], [387.002440614842, 0.2276106002610612], [387.071811234133, 0.2640829284223268], [401.053626852815, 0.7996067705352342], [417.103726002997, 0.1614350129496337], [461.090278099879, 0.3610737275549016], [491.122509223354, 0.15588061015990426], [535.109167132583, 0.16954073304788334], [623.183374016273, 0.2188519154496254]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "compound_name": "C027", "retention_time": 553.98, "retention_index": 3689.428571, "charge": -1, "num_peaks": "14", "peaks_json": [[82.0732795848055, 0.14597213590780433], [84.0570203051836, 0.36293183328132333], [96.0889137639502, 0.20354431987375599], [125.132499434281, 0.13869063936137221], [137.132564763949, 0.189718689531089], [165.163722354008, 0.10163959039417449], [239.094687744633, 0.3957482944481931], [279.071777922903, 0.22398736863592483], [283.245428279181, 0.17222128048913796], [295.103228182222, 0.13435688324098455], [311.276719257874, 1.0], [312.280109979739, 0.2264820018202016], [313.282260329117, 0.11354079413912678], [503.107984232703, 0.12364858030473949]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "compound_name": "C120", "retention_time": 685.09, "retention_index": 4126.458333, "charge": -1, "num_peaks": "10", "peaks_json": [[75.0229692071453, 0.14841583664975824], [93.0698779063908, 0.10726835566809347], [103.054293606216, 1.0], [105.03356058112, 0.13324114158817163], [107.049209583129, 0.17454941762725165], [117.070003671357, 0.7934234821517164], [131.085664276014, 0.20791297364024858], [152.061836547775, 0.12880393299294726], [165.069686482543, 0.2091745120879006], [167.085333294048, 0.15638815101608744]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "compound_name": "C028", "retention_time": 686.64, "retention_index": 4131.071429, "charge": -1, "num_peaks": "2", "peaks_json": [[225.042800158645, 1.0], [227.022154115241, 0.18450538600151326]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "compound_name": "C045", "retention_time": 687.16, "retention_index": 4132.619048, "charge": -1, "num_peaks": "28", "peaks_json": [[105.999073433196, 0.2567038550772628], [160.953991092503, 0.17738474207544155], [177.984755523284, 0.21393788178611375], [180.00042964013, 0.20030669413080554], [180.943758608915, 0.4261904641405732], [180.961381219577, 0.19044664411406823], [195.995454001979, 0.4349696378594456], [196.992752093539, 0.3065603768824057], [197.974508055988, 0.395078144825856], [198.95441899853, 0.20984023997622794], [212.970014961884, 0.312364140356306], [213.006147303489, 0.3451086913299261], [214.98560992714, 0.5058106319186024], [220.957069324217, 0.1741467403445935], [222.936453968368, 0.1925777417566011], [229.019119616188, 1.0], [230.00074243328, 0.4313373151032761], [236.98832473252, 0.17144823687024496], [240.946899738586, 0.37016492220221137], [253.982966844011, 0.2619026170220304], [269.977845781938, 0.369206087321791], [270.975426915952, 0.26702156040941716], [270.993770069105, 0.5558156567281477], [297.079403794841, 0.3276080388276794], [298.934550867121, 0.27505460413538213], [328.980928284848, 0.30053783536988743], [330.960641905517, 0.36106011190503906], [372.953096157169, 0.24565144306023193]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "compound_name": "C018", "retention_time": 687.52, "retention_index": 4133.690476, "charge": -1, "num_peaks": "9", "peaks_json": [[209.011554808631, 0.6525630494040975], [209.029113642814, 0.10839584784422365], [210.990970491228, 0.15000447517519525], [226.041539764125, 0.3130785916148705], [227.039590062704, 0.17080278851135594], [265.020169474237, 0.2407632085362116], [281.051364215883, 1.0], [282.049803555434, 0.21798058347517868], [285.009414657485, 0.12222513080126347]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "compound_name": "C012", "retention_time": 687.83, "retention_index": 4134.613095, "charge": -1, "num_peaks": "27", "peaks_json": [[121.046741626167, 0.12537265500763864], [192.997735629267, 0.1940732067111916], [205.016711322548, 0.12056941717717026], [209.098935410027, 0.12559326156418593], [213.05754958053, 0.27142481482801556], [253.016653119059, 0.8938154160284864], [271.027137265637, 0.1375157398831428], [284.047997947258, 0.1709644868199992], [325.985953604199, 0.17320279707305308], [327.03525664153, 1.0], [328.035343658, 0.26668492712822667], [345.046169172075, 0.17928530473894783], [359.09769204202, 0.2008606829314974], [360.028136457829, 0.21741111817985187], [387.002413998209, 0.2632563912022333], [387.071825807939, 0.3071277807533759], [402.055174276849, 0.2538777644377674], [461.090256355859, 0.3629780005380489], [462.091555156095, 0.14179921776218857], [475.072310244956, 0.27595658697326014], [476.143434019655, 0.2650001066007337], [477.140480798609, 0.10059042565917092], [490.12632015072, 0.3700192231231476], [491.122346777972, 0.20934752539009766], [549.162553092955, 0.5034364902937184], [563.144239233773, 0.2590935918637112], [624.183209223215, 0.1451500409395642]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "compound_name": "C020", "retention_time": 687.99, "retention_index": 4135.089286, "charge": -1, "num_peaks": "24", "peaks_json": [[194.053642118165, 0.17149988589657134], [212.061782732582, 0.3408023706085241], [267.034768010352, 0.14461973681405008], [267.068824022318, 0.9059077886912253], [310.970568727813, 0.10207376981761378], [325.055731606087, 0.2492913881575955], [327.965549188207, 0.17771113517875153], [339.03821058645, 0.2164141235131004], [342.996634492902, 0.12864401601229136], [345.115297423962, 0.12858631941521836], [358.067243216398, 0.11516054657713713], [361.025211906011, 0.21277786650130676], [388.003000430725, 0.1117630757647746], [388.073272089579, 0.1379380986368877], [399.005054559559, 0.13523814605127854], [401.984326631505, 0.18236859257167579], [402.98179623463, 0.11632404563967355], [416.036473280551, 0.23580021278191537], [417.033665098569, 0.13482894754843827], [430.088321970134, 0.3515024935084798], [431.085366629672, 0.22490708219361874], [475.14184210128, 1.0], [565.143723544965, 0.11382519851041557], [625.181479977537, 0.1264407374154073]]}], "n_row": 133, "n_col": 51, "row": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 18, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 36, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 54, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 84, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 85, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 86, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 87, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 88, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 89, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 95, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 97, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 98, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 99, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 100, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 101, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 102, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 103, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 104, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 105, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 106, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 107, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 108, 109, 109, 109, 109, 109, 109, 109, 109, 109, 109, 109, 109, 109, 109, 109, 109, 109, 109, 109, 109, 109, 109, 109, 109, 109, 109, 109, 109, 109, 109, 109, 109, 109, 109, 109, 109, 109, 109, 109, 109, 109, 109, 109, 109, 109, 109, 109, 109, 109, 109, 109, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 110, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 111, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 112, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 113, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 114, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 115, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 116, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 117, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 118, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 119, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 120, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 121, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 122, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 123, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 124, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 125, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 126, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 127, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 128, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 129, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 130, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 131, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132, 132], "col": [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50], "data": [[NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [0.999733913190245], [0.9998850832570905], [0.999835357171264], [0.9997815242554364], [NaN], [0.9950814204115613], [0.9998645172063124], [NaN], [NaN], [0.999893710152004], [0.999873629484431], [0.9998797453546812], [NaN], [NaN], [0.9992066484915655], [0.9994363004608301], [0.9996867660842939], [0.9998104015723461], [0.9988970809663972], [0.9896146943583598], [0.9998405632146105], [0.9896146943583598], [0.9999080538495531], [NaN], [NaN], [0.999904596130942], [0.9997874101735748], [0.9838758928667584], [0.9996162822229104], [NaN], [0.9993807352814904], [0.9997638939880026], [0.999918992350573], [0.9484142950638211], [0.9991537658017606], [NaN], [NaN], [0.9994677246785897], [0.999939840207119], [0.9998494793141408], [0.9999216761790827], [0.9999392457909987], [0.9982636714308555], [NaN], [0.9996526434682836], [0.9999480755724599], [NaN], [0.9997753230859322], [0.9997176316426779], [0.9997738529036606], [0.9996256680559622], [0.999733913190245], [0.9998850832570905], [0.999835357171264], [0.9997815242554364], [NaN], [0.9950814204115613], [0.9998645172063124], [NaN], [NaN], [0.999893710152004], [0.999873629484431], [0.9998797453546812], [NaN], [NaN], [0.9992066484915655], [0.9994363004608301], [0.9996867660842939], [0.9998104015723461], [0.9988970809663972], [0.9896146943583598], [0.9998405632146105], [0.9896146943583598], [0.9999080538495531], [NaN], [NaN], [0.999904596130942], [0.9997874101735748], [0.9838758928667584], [0.9996162822229104], [NaN], [0.9993807352814904], [0.9997638939880026], [0.999918992350573], [0.9484142950638211], [0.9991537658017606], [NaN], [NaN], [0.9994677246785897], [0.999939840207119], [0.9998494793141408], [0.9999216761790827], [0.9999392457909987], [0.9982636714308555], [NaN], [0.9996526434682836], [0.9999480755724599], [NaN], [0.9997753230859322], [0.9997176316426779], [0.9997738529036606], [0.9996256680559622], [0.9997419113209272], [0.9998956974807963], [0.9998136413896341], [0.9997975316592395], [NaN], [0.9952818950182385], [0.9998828016497265], [NaN], [NaN], [0.9998989081422545], [0.9998907144876557], [0.9998556212127403], [NaN], [NaN], [0.9992288936171909], [0.9994808055162976], [0.9997257321143397], [0.9998139947085484], [0.998909195712807], [0.9897816214959902], [0.9998849818775658], [0.9897816214959902], [0.9999313496010018], [NaN], [NaN], [0.9999250178073132], [0.9998052502784693], [0.9840867945592019], [0.9996369073987394], [NaN], [0.9993538966157101], [0.9997627017176556], [0.9999131611024357], [0.9488738673155626], [0.9992182735647717], [NaN], [NaN], [0.9994401773898581], [0.999951282981933], [0.9998564985520773], [0.9999318220814929], [0.9999485992438246], [0.9983675123714936], [NaN], [0.9995838032665597], [0.9999485510661704], [NaN], [0.999827802141078], [0.9997404171631573], [0.9997927343144055], [0.9996413758086494], [0.9983581900192191], [0.9985750144369516], [0.9985718468384521], [0.9982605948128958], [NaN], [0.9934687726533025], [0.998573401579929], [NaN], [NaN], [0.9984779227494561], [0.9985536615590059], [0.9984485367238376], [NaN], [NaN], [0.9979761947685161], [0.9981964369224947], [0.9984140082848414], [0.9984857476443568], [0.9978683770378303], [0.9882622761751233], [0.9985262539266091], [0.9882622761751233], [0.9985056936215526], [NaN], [NaN], [0.9985110588058916], [0.9984259773935956], [0.9824053389853133], [0.997939676034493], [NaN], [0.9981144830332791], [0.9983587828591484], [0.9985528382720333], [0.9478914778969754], [0.9974089686057122], [NaN], [NaN], [0.99819370153509], [0.99854523687949], [0.9985229142811864], [0.998539586266138], [0.9985457483842961], [0.9963780367655588], [NaN], [0.9983126357003232], [0.9985343786386848], [NaN], [0.9983999027703292], [0.9982901941151802], [0.9983475878155454], [0.9981956847126878], [0.9983581900192191], [0.9985750144369516], [0.9985718468384521], [0.9982605948128958], [NaN], [0.9934687726533025], [0.998573401579929], [NaN], [NaN], [0.9984779227494561], [0.9985536615590059], [0.9984485367238376], [NaN], [NaN], [0.9979761947685161], [0.9981964369224947], [0.9984140082848414], [0.9984857476443568], [0.9978683770378303], [0.9882622761751233], [0.9985262539266091], [0.9882622761751233], [0.9985056936215526], [NaN], [NaN], [0.9985110588058916], [0.9984259773935956], [0.9824053389853133], [0.997939676034493], [NaN], [0.9981144830332791], [0.9983587828591484], [0.9985528382720333], [0.9478914778969754], [0.9974089686057122], [NaN], [NaN], [0.99819370153509], [0.99854523687949], [0.9985229142811864], [0.998539586266138], [0.9985457483842961], [0.9963780367655588], [NaN], [0.9983126357003232], [0.9985343786386848], [NaN], [0.9983999027703292], [0.9982901941151802], [0.9983475878155454], [0.9981956847126878], [0.9920411139149211], [0.9918133199372967], [0.9916546680748661], [0.9916896208795095], [NaN], [0.9891096486898859], [0.9917314398770855], [NaN], [NaN], [0.991787312444958], [0.9918832274175862], [0.9916147058556629], [NaN], [NaN], [0.9908819904776092], [0.9915957065179714], [0.9920038533122251], [0.9917658646327214], [0.9915531536513544], [0.9788699161091048], [0.9915682769585987], [0.9788699161091048], [0.9918215131873725], [NaN], [NaN], [0.9917879646064335], [0.9919252639763817], [0.9774094668835397], [0.9913391526125628], [NaN], [0.9912714825407043], [0.9912916192605545], [0.9921341462288529], [0.9478470006260782], [0.9918133111221898], [NaN], [NaN], [0.9919492262939636], [0.9919470069292676], [0.99178770918825], [0.9920162356492662], [0.9918993690274059], [0.9907960156707877], [NaN], [0.9910032070513828], [0.9919389983684384], [NaN], [0.9916008693595425], [0.9916713273034173], [0.9915430646959743], [0.9913775598499683], [0.9993473349812055], [0.9994283349097398], [0.9993257618768701], [0.9992281263514439], [NaN], [0.9947943108866389], [0.9994042756870052], [NaN], [NaN], [0.9994583748354239], [0.9993546514651942], [0.9993440198981829], [NaN], [NaN], [0.9987850199983229], [0.999170159208362], [0.9994578587095506], [0.9993155410931212], [0.9983918464826765], [0.9893048870647635], [0.9994196888869866], [0.9893048870647635], [0.9994359675961263], [NaN], [NaN], [0.9994200967662024], [0.9994217985346435], [0.9833579561645676], [0.9990148884799702], [NaN], [0.9987385988981439], [0.9993145570942341], [0.9994950186248153], [0.9483143250940989], [0.998766939705916], [NaN], [NaN], [0.9989931827394276], [0.9994886505045807], [0.9994306867558571], [0.999449648837289], [0.9994834127176615], [0.9978211513332748], [NaN], [0.9991226962224571], [0.999467291098823], [NaN], [0.9994081487228], [0.9992830495586835], [0.999344767290036], [0.9992093809858286], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [0.9997943119526825], [0.9998853402736355], [0.9998377310434722], [0.999714298605868], [NaN], [0.9951167775858517], [0.9998606641013831], [NaN], [NaN], [0.9998932867714705], [0.9998967543117859], [0.9998622941667934], [NaN], [NaN], [0.9991606362810971], [0.999586315314577], [0.9998021834381096], [0.9998157149213944], [0.9989122206203668], [0.9896742940179868], [0.9998810025945923], [0.9896742940179868], [0.9999280785230705], [NaN], [NaN], [0.9999016615319289], [0.999868317401113], [0.9846733219692443], [0.9996264599533288], [NaN], [0.9993702400879938], [0.9997502430855267], [0.9999396070659495], [0.9486672504626856], [0.9992112528837119], [NaN], [NaN], [0.9994450531789036], [0.9999449093903873], [0.9998506213633952], [0.9999177646704505], [0.9999332321578264], [0.998358886587236], [NaN], [0.9996371851397027], [0.9999417036601707], [NaN], [0.9998515584468827], [0.9997407260080831], [0.9998205111764362], [0.9996678103817047], [0.9996980024406662], [0.9998631766964029], [0.9997428928957155], [0.9997573826475495], [NaN], [0.9952907581119511], [0.9998465826942069], [NaN], [NaN], [0.9998535910003058], [0.9998432661595573], [0.9997911856712898], [NaN], [NaN], [0.99921747504624], [0.9994171973670771], [0.999666281859724], [0.9997525774197048], [0.9989575304030833], [0.9897837698041813], [0.9998206313415091], [0.9897837698041813], [0.9998833942741847], [NaN], [NaN], [0.9998849148336602], [0.9997811323566153], [0.9841208885430631], [0.9996136437288972], [NaN], [0.9992955184601118], [0.9997312269128241], [0.9998788667232854], [0.9495406544067804], [0.9991538713393038], [NaN], [NaN], [0.9994396774552499], [0.9999065825530701], [0.999837623019214], [0.99987881350444], [0.9999036966323235], [0.9983987118877292], [NaN], [0.9996142685717019], [0.9999114636781806], [NaN], [0.9997866276992323], [0.9996716544481059], [0.999708211709775], [0.9996211504780276], [0.9996410517947052], [0.9998439495840729], [0.9997880411628698], [0.9997969461883223], [NaN], [0.9953766381389042], [0.9998343526234054], [NaN], [NaN], [0.9998746112677607], [0.9998547637323755], [0.9998475743750042], [NaN], [NaN], [0.9992225106444254], [0.9994541610565928], [0.999628029576443], [0.9998206496148769], [0.9987721822611773], [0.9899937294888472], [0.9998253583808396], [0.9899937294888472], [0.9998866834445815], [NaN], [NaN], [0.9998828228092087], [0.9997358064941811], [0.9840080075467531], [0.9995699716799032], [NaN], [0.9993049517177622], [0.9997205070020312], [0.9998581171970162], [0.9494754339341229], [0.9991587027796562], [NaN], [NaN], [0.9993294272488323], [0.9999239936089929], [0.9998172660639786], [0.9999123827412422], [0.9999238063808099], [0.9983315468683291], [NaN], [0.9995859160653592], [0.9999279711429888], [NaN], [0.9997514027873873], [0.9996887574329026], [0.9997322658237386], [0.9995787635484058], [0.9997311781371038], [0.9998509385005864], [0.9998440607821054], [0.9997834233126282], [NaN], [0.9952628745166217], [0.9998486298096363], [NaN], [NaN], [0.9999164323162424], [0.9998789540234129], [0.9998709653769976], [NaN], [NaN], [0.9992518615512785], [0.9994826602665202], [0.9996610180639706], [0.9998383548732096], [0.9988879778960481], [0.9899584911154204], [0.999849699170983], [0.9899584911154204], [0.9999100776237222], [NaN], [NaN], [0.9999188934708139], [0.9997790634170282], [0.9841246190376175], [0.9996175301968744], [NaN], [0.9993252355372065], [0.9997535320717854], [0.9999039073484619], [0.9491560641963536], [0.99916643572129], [NaN], [NaN], [0.9994499236847608], [0.999960265402973], [0.9998528167956846], [0.9999288453954134], [0.9999633141559764], [0.9983372384538785], [NaN], [0.9996323708374368], [0.9999684831474659], [NaN], [0.9998093881734227], [0.9997427048146806], [0.9997536038506492], [0.999659465033913], [0.9995802504895492], [0.9997431087832904], [0.9997043524867634], [0.9995967394966527], [NaN], [0.9949875948542961], [0.999664412799447], [NaN], [NaN], [0.9996825140114647], [0.9997268998344513], [0.9996677821845642], [NaN], [NaN], [0.9991405357394587], [0.999272956091509], [0.9995674524854006], [0.9996166969870899], [0.998585609456893], [0.9896976089487101], [0.9996721550554045], [0.9896976089487101], [0.9997331173742096], [NaN], [NaN], [0.9997562083696219], [0.9996243498831573], [0.9846953948075792], [0.99939050561119], [NaN], [0.9992508910188374], [0.9996149770213162], [0.9997525726327204], [0.9482435759012217], [0.9990803483957392], [NaN], [NaN], [0.9992476647650863], [0.999773541856449], [0.9996868778712141], [0.9997779128258478], [0.9997558086050586], [0.9982027276067], [NaN], [0.999437629389138], [0.999733947981512], [NaN], [0.9997042774875284], [0.9995559371185009], [0.9996656959702644], [0.999456105024008], [0.9996611020784971], [0.9998061265408822], [0.999762121166085], [0.9996830045574273], [NaN], [0.9954185595979738], [0.9997975776612746], [NaN], [NaN], [0.999826344983798], [0.9998199476012403], [0.9997874248105761], [NaN], [NaN], [0.9991479088787849], [0.9994378673239029], [0.9997280815882765], [0.9997362738163247], [0.998885150476961], [0.9899193428394909], [0.9998129694504507], [0.9899193428394909], [0.999862281460705], [NaN], [NaN], [0.9998581111917129], [0.9997607362792954], [0.9843636611575729], [0.9995113369263183], [NaN], [0.9992777911157321], [0.9996958493439021], [0.9998671139458948], [0.9484743556801091], [0.9991686940800594], [NaN], [NaN], [0.9994050263195059], [0.9998852732926857], [0.9998110469542162], [0.9998782874329135], [0.9998776869574943], [0.9984207878362571], [NaN], [0.9995483348892603], [0.999869835805541], [NaN], [0.9997778155950002], [0.9996874809253143], [0.9997525928186941], [0.9995575314332747], [0.999734159382154], [0.9998390096002581], [0.9998035843624697], [0.9996930707495597], [NaN], [0.9949799349089075], [0.999764751361861], [NaN], [NaN], [0.9998392592725339], [0.9998090741680153], [0.9998021509660393], [NaN], [NaN], [0.9991504602893233], [0.9995759562527986], [0.9997779858213908], [0.9997570766858078], [0.998955275118101], [0.9896419927039545], [0.9998510074917499], [0.9896419927039545], [0.9998834886038787], [NaN], [NaN], [0.9998436761111222], [0.9998402890323466], [0.9851577547407899], [0.9995356120982276], [NaN], [0.999280562502367], [0.9996879229223974], [0.9998664842040338], [0.9484548289013762], [0.9991389654851448], [NaN], [NaN], [0.999482804867282], [0.9998935389983443], [0.9997923970325104], [0.9998648667623495], [0.999889348683418], [0.9982879722895636], [NaN], [0.999568368199472], [0.999884935189241], [NaN], [0.9997721021222328], [0.9996596522815407], [0.9997384274671797], [0.9996284377177448], [0.9997611315289526], [0.9998770691565695], [0.99980669341532], [0.9997031667373864], [NaN], [0.9952808228400061], [0.9998291840435056], [NaN], [NaN], [0.9998707410083004], [0.9998875169122572], [0.9998560868461004], [NaN], [NaN], [0.9992802706132525], [0.9994724272851531], [0.9997576010302746], [0.9998125176772887], [0.998919212810854], [0.9895658724220968], [0.999869834351521], [0.9895658724220968], [0.9999197940723232], [NaN], [NaN], [0.9999096783202184], [0.9997981498809111], [0.984196713911524], [0.9995696785267676], [NaN], [0.9993962535105735], [0.9997377860705203], [0.9999255933596004], [0.9491925358150878], [0.9990948162763579], [NaN], [NaN], [0.9994608756466601], [0.9999265343806846], [0.9998469098084607], [0.9999031565168454], [0.9999102807113497], [0.998405558385905], [NaN], [0.9996351331841203], [0.999924686641951], [NaN], [0.9998006318669864], [0.9997282162173338], [0.9997572824334551], [0.9996628624995569], [0.9997946337940296], [0.999920138160849], [0.9998576776396992], [0.9997690960154932], [NaN], [0.9953091628657176], [0.9999067807135942], [NaN], [NaN], [0.9999183989773986], [0.9999166623794933], [0.9998840807442199], [NaN], [NaN], [0.9992301442017829], [0.9996123217982624], [0.9998122959832161], [0.9998441851672929], [0.9989427562941458], [0.9899063440819358], [0.9999184765071167], [0.9899063440819358], [0.9999619234953204], [NaN], [NaN], [0.9999440431544772], [0.9998848673081149], [0.984522429312303], [0.9996269308905861], [NaN], [0.9993887472482159], [0.9997952971334628], [0.9999559632441297], [0.9490967569221472], [0.9992588970473899], [NaN], [NaN], [0.9995032981383295], [0.9999799303383061], [0.9998935988648407], [0.9999594040617328], [0.999978089201208], [0.9983988344312098], [NaN], [0.9996563595759017], [0.9999730144031836], [NaN], [0.9998693285809255], [0.99978434265806], [0.9998321140367548], [0.9996903152878573], [0.9975323168131469], [0.9975660932714575], [0.997578201383869], [0.9976733383223697], [NaN], [0.9927610235366131], [0.9975663308419512], [NaN], [NaN], [0.9976368297808533], [0.9976394505600319], [0.9977472821636267], [NaN], [NaN], [0.9971218052297911], [0.9974707999737108], [0.9974627701234546], [0.9975648309883794], [0.9965467478681458], [0.9879109490499897], [0.9975328468422809], [0.9879109490499897], [0.9975804548805663], [NaN], [NaN], [0.9976201695119905], [0.9976847275564278], [0.9816675374681253], [0.9975300471345767], [NaN], [0.9973737966728141], [0.9974644998387258], [0.9976395895554782], [0.9435671885852361], [0.997077322326106], [NaN], [NaN], [0.9971927348393282], [0.9977260744338525], [0.9975251578814686], [0.997671391790658], [0.9977574894566658], [0.9963732353924567], [NaN], [0.9972260412957725], [0.9977233727930436], [NaN], [0.9976598290750796], [0.9975740042283562], [0.9976846834800274], [0.9971840849011911], [0.9974864873485527], [0.9973914498397768], [0.9974972137982988], [0.9972192162598821], [NaN], [0.9924604966725018], [0.9975127795249794], [NaN], [NaN], [0.9974804488927812], [0.997468246265468], [0.9973448562919065], [NaN], [NaN], [0.9969249898329505], [0.9968116964677609], [0.9973510142528632], [0.9973621549510785], [0.9967644883142499], [0.9867767691421165], [0.9974897023689845], [0.9867767691421165], [0.9974125589037748], [NaN], [NaN], [0.997537297538951], [0.9973279572971289], [0.9802705336321182], [0.9972417900270839], [NaN], [0.9970378879112385], [0.9971596279722847], [0.9975645486531765], [0.9463962198010692], [0.9967661734243344], [NaN], [NaN], [0.9970146771023045], [0.9974925874320737], [0.9974664307301406], [0.9976186991865823], [0.9975613262700084], [0.9959482886417859], [NaN], [0.9968989095675735], [0.9975001114777887], [NaN], [0.9973000666363852], [0.9975492123551201], [0.9972151134950142], [0.9973628022925347], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [0.9996033701922484], [0.9996761843316039], [0.9996493866178907], [0.9995509505743146], [NaN], [0.9948224411460733], [0.9995692073414417], [NaN], [NaN], [0.9996570517663362], [0.9996227801905131], [0.999610795318246], [NaN], [NaN], [0.9988698744729931], [0.9992119368056762], [0.9994652146660424], [0.9996429268731244], [0.9988334029770011], [0.989852848455799], [0.9996667604817274], [0.989852848455799], [0.9996746017149566], [NaN], [NaN], [0.9996483689012629], [0.9996220889491761], [0.9846172145961642], [0.9994253695548275], [NaN], [0.9990348409613627], [0.9994990753852802], [0.9996979239462744], [0.9486229132816222], [0.9990141169831634], [NaN], [NaN], [0.9993679206504392], [0.9997072731418928], [0.9995992700588344], [0.9996767712441434], [0.9996996022865022], [0.9979383507520886], [NaN], [0.9993698199935278], [0.9996971430909404], [NaN], [0.9996316045224449], [0.9995405855251747], [0.9995435113647364], [0.9994703481463459], [0.9997970925621044], [0.9998894459993448], [0.9998118634277351], [0.9997093155714031], [NaN], [0.9953077008113252], [0.9999260354809966], [NaN], [NaN], [0.9998806241026654], [0.999894810165325], [0.9998291600600048], [NaN], [NaN], [0.999175377929115], [0.9996027225148656], [0.9998277855682258], [0.9997898240578637], [0.9989227567036737], [0.9899435929048761], [0.9998832421170023], [0.9899435929048761], [0.999939309117186], [NaN], [NaN], [0.9999145679283312], [0.9998656434134666], [0.9845154411154287], [0.9995712568804761], [NaN], [0.9993915071035522], [0.9997665066201444], [0.9999365014186746], [0.9493207009507105], [0.9992407925813389], [NaN], [NaN], [0.9994541603392675], [0.9999543065234773], [0.9998668883594516], [0.9999315737109045], [0.9999411535983558], [0.9983067591397059], [NaN], [0.9996327499539169], [0.9999408927139961], [NaN], [0.999853908529498], [0.9997376006643525], [0.9998085369173848], [0.999651473985855], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [0.99963277326864], [0.9998046557127044], [0.9997132412186636], [0.999664130740378], [NaN], [0.9949600050031965], [0.9997635753226279], [NaN], [NaN], [0.9997425911922914], [0.9997647197231319], [0.9996715738646578], [NaN], [NaN], [0.9990343145381713], [0.99935563088344], [0.9996299657569463], [0.9996369403967893], [0.9987036517259743], [0.9894903970756952], [0.9996966092082475], [0.9894903970756952], [0.999775017921077], [NaN], [NaN], [0.9997561319118462], [0.999706630301896], [0.9841579339070573], [0.9994670467102131], [NaN], [0.9993026498323923], [0.9995963707540204], [0.999795466261343], [0.9477182259887234], [0.9990828137057742], [NaN], [NaN], [0.9993360954064622], [0.9998080365462774], [0.9997537873857395], [0.9997933469521312], [0.9998138596732351], [0.998318762196023], [NaN], [0.9995413853521689], [0.999804892556797], [NaN], [0.9997246662931837], [0.9996803981060873], [0.9996691643151712], [0.9994993568798202], [0.9996665473612818], [0.9997838178814071], [0.9997325380539184], [0.9997084414394322], [NaN], [0.9951088049547188], [0.9997542235337403], [NaN], [NaN], [0.9997611823846368], [0.9997747042116184], [0.9996794856730284], [NaN], [NaN], [0.9990722181983553], [0.9993455198633444], [0.9996329525147769], [0.9996696013663456], [0.9987923414370469], [0.9897440350410459], [0.9997511238583954], [0.9897440350410459], [0.9998066226579821], [NaN], [NaN], [0.999789724089935], [0.9997035422700847], [0.9842016027437525], [0.9994465256068538], [NaN], [0.9992731918475054], [0.9996463016371625], [0.9998106181183267], [0.9478605668582544], [0.9991298081485216], [NaN], [NaN], [0.9993818517515376], [0.9998275664497803], [0.9997662281288106], [0.999818400793672], [0.9998130385510356], [0.9982972188517019], [NaN], [0.9995732854775707], [0.9998167299954658], [NaN], [0.9997291065221335], [0.9996666784845071], [0.9996852631727879], [0.999487764491073], [0.9996188270450359], [0.9997669433305638], [0.9997108134995036], [0.9996491323872638], [NaN], [0.9949026074559275], [0.9997229079162698], [NaN], [NaN], [0.9997129561915297], [0.9997323286719412], [0.9996448384031962], [NaN], [NaN], [0.9990379555320068], [0.999338091482397], [0.9995852427200292], [0.9996075046570762], [0.9986379156821338], [0.9895896465371294], [0.9996742183068555], [0.9895896465371294], [0.9997476908070737], [NaN], [NaN], [0.9997347875341649], [0.9996697055393022], [0.9840246137424726], [0.9994578781976319], [NaN], [0.9992057345990797], [0.9995848028122315], [0.9997684431464978], [0.9475924828722895], [0.9990089909261692], [NaN], [NaN], [0.9992627374519631], [0.9997767912624747], [0.9997141647471623], [0.9997691911218174], [0.9997780021656627], [0.9982821434816759], [NaN], [0.9995042547686256], [0.9997724908735773], [NaN], [0.9997098428945987], [0.9996338043138601], [0.9996792226304079], [0.9994421427992075], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [0.9996665473612818], [0.9997838178814071], [0.9997325380539184], [0.9997084414394322], [NaN], [0.9951088049547188], [0.9997542235337403], [NaN], [NaN], [0.9997611823846368], [0.9997747042116184], [0.9996794856730284], [NaN], [NaN], [0.9990722181983553], [0.9993455198633444], [0.9996329525147769], [0.9996696013663456], [0.9987923414370469], [0.9897440350410459], [0.9997511238583954], [0.9897440350410459], [0.9998066226579821], [NaN], [NaN], [0.999789724089935], [0.9997035422700847], [0.9842016027437525], [0.9994465256068538], [NaN], [0.9992731918475054], [0.9996463016371625], [0.9998106181183267], [0.9478605668582544], [0.9991298081485216], [NaN], [NaN], [0.9993818517515376], [0.9998275664497803], [0.9997662281288106], [0.999818400793672], [0.9998130385510356], [0.9982972188517019], [NaN], [0.9995732854775707], [0.9998167299954658], [NaN], [0.9997291065221335], [0.9996666784845071], [0.9996852631727879], [0.999487764491073], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [0.9995967884269574], [0.9997520423750703], [0.9996402174629081], [0.9994839218525288], [NaN], [0.9949354773831733], [0.9996825053812494], [NaN], [NaN], [0.9997141087468944], [0.9997353795411393], [0.9996687609144445], [NaN], [NaN], [0.9990231386760042], [0.9994486660527897], [0.9996411677745212], [0.9996212742881112], [0.9987208034762516], [0.9893404356871691], [0.9997229804086204], [0.9893404356871691], [0.9997659172037798], [NaN], [NaN], [0.9997192162643712], [0.9997097540624613], [0.9843413796704448], [0.9994315159725451], [NaN], [0.999122713090081], [0.9995805735275122], [0.9997655776542447], [0.9483374546539877], [0.9989967683328155], [NaN], [NaN], [0.9993216463817886], [0.9997584531739406], [0.9996477539977439], [0.999700677292653], [0.9997464746900683], [0.9981812757534401], [NaN], [0.9995040391010123], [0.9997560200771989], [NaN], [0.9996904975697138], [0.9996089590702107], [0.9996210415742711], [0.9994752229537307], [0.9997400927363984], [0.9998783662802883], [0.9998217457874303], [0.9997069766314468], [NaN], [0.9950835367627573], [0.9998232543063428], [NaN], [NaN], [0.9998659935363632], [0.9998592654849056], [0.9998507262941705], [NaN], [NaN], [0.9991340767677365], [0.9995243805514787], [0.9997629753791258], [0.999840413852257], [0.9989436645272665], [0.9897832472570213], [0.9998650810468536], [0.9897832472570213], [0.9999198166759932], [NaN], [NaN], [0.9999021666524843], [0.9998359895795256], [0.9846193517764118], [0.9995681506744634], [NaN], [0.9993055168388892], [0.9997061026955774], [0.9999227830405604], [0.9489517409611972], [0.9992074780991105], [NaN], [NaN], [0.9994917488000864], [0.9999238230119373], [0.9998355693585533], [0.9998989433031414], [0.9999182851876689], [0.9983708551944807], [NaN], [0.9996151397433438], [0.9999227873798936], [NaN], [0.9998038297935923], [0.9997422869332726], [0.9997840897291532], [0.999618924465454], [0.9997507462869542], [0.999887868434456], [0.9998243171554059], [0.9997102372016968], [NaN], [0.9951033370678605], [0.9998242291683924], [NaN], [NaN], [0.9998758425945831], [0.9998599171160247], [0.999843742436113], [NaN], [NaN], [0.999145618956285], [0.9995308229932882], [0.9997695574829504], [0.9998291562225958], [0.9989599519114891], [0.9898082844501216], [0.9998721917418961], [0.9898082844501216], [0.9999252240660097], [NaN], [NaN], [0.9999046816917543], [0.9998468658626904], [0.9846736479321859], [0.9995806894289585], [NaN], [0.9993223151757645], [0.9996990614289646], [0.9999242570526536], [0.9489655752302172], [0.9991999092345427], [NaN], [NaN], [0.999507287274158], [0.9999281937775826], [0.9998470672068026], [0.9998990354943601], [0.9999208710210585], [0.9983481648580349], [NaN], [0.9996241495173143], [0.999925125864984], [NaN], [0.9998236336542483], [0.9997620300085038], [0.9997779576224871], [0.9996277085085217], [0.9996305075343155], [0.9997501444465113], [0.9996972330473765], [0.999545237177813], [NaN], [0.9952113918279184], [0.9996133081963171], [NaN], [NaN], [0.9997035560681418], [0.9996930264718514], [0.9997149450865067], [NaN], [NaN], [0.9989465221597618], [0.9993524142757013], [0.9996473832486392], [0.9996953672653839], [0.9987808054256706], [0.99018245804233], [0.9997004222358105], [0.99018245804233], [0.9997636812465439], [NaN], [NaN], [0.9996959149566488], [0.9996990463792516], [0.9845983333068787], [0.9994468785011059], [NaN], [0.9992655456387838], [0.9995318394386783], [0.9997593358029195], [0.9487353399476937], [0.9990893878116034], [NaN], [NaN], [0.9993212023320085], [0.9997825910746054], [0.9996508568081991], [0.99972672535757], [0.9997453044654357], [0.9982075570630756], [NaN], [0.9993928920218252], [0.9997541519012362], [NaN], [0.999685534757119], [0.9995477292675985], [0.9996428337740189], [0.9994871721741329], [0.999429291410501], [0.9995030831441195], [0.999514512743945], [0.9994485950235958], [NaN], [0.9947686403774697], [0.9994388912563177], [NaN], [NaN], [0.9995498505306666], [0.9994780336919235], [0.9994754402970111], [NaN], [NaN], [0.9988500702052083], [0.9990998860578428], [0.9993545680771106], [0.999522181957061], [0.9987158289866879], [0.9900120519482587], [0.9995264699809061], [0.9900120519482587], [0.9995399233238877], [NaN], [NaN], [0.9995123424354], [0.9994915266875806], [0.9846373048433553], [0.9992762569416066], [NaN], [0.9988110206825521], [0.9994238597513655], [0.9995340090023432], [0.9480591922893334], [0.9988741779276831], [NaN], [NaN], [0.9991925600915178], [0.9995788413709655], [0.9994991135522847], [0.999563518269887], [0.9996009519882239], [0.9977311083575153], [NaN], [0.9992832400779539], [0.9995823662808321], [NaN], [0.9994841648070897], [0.9994078677912672], [0.9994671029272268], [0.9993298666137496], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [0.9995999012491708], [0.9997069387097431], [0.999643437246749], [0.9996240393969176], [NaN], [0.9947905710823707], [0.9996018359207123], [NaN], [NaN], [0.9997228941578327], [0.9996394783164488], [0.999654401681928], [NaN], [NaN], [0.9988617456897014], [0.999268605139166], [0.9995159454769709], [0.9996950899345526], [0.99884318476575], [0.9899450008731548], [0.9997157375279054], [0.9899450008731548], [0.9997389036314601], [NaN], [NaN], [0.9996785068129169], [0.9996701392801537], [0.9848096343457517], [0.999455729317676], [NaN], [0.9990826311175637], [0.9995274107201982], [0.9997418217813568], [0.9478965125873081], [0.9991414730400057], [NaN], [NaN], [0.9994020195576591], [0.9997544759791739], [0.9996544966050256], [0.9997000649822453], [0.9997670258323522], [0.9980139440841777], [NaN], [0.9994581670793018], [0.9997567592852603], [NaN], [0.9996397659627233], [0.9996296438730871], [0.9995816712116106], [0.9995235340219277], [0.9997655013840759], [0.9998687423360485], [0.9997993823670179], [0.9997551190616172], [NaN], [0.9950290051477534], [0.9998061718027538], [NaN], [NaN], [0.9998594736136502], [0.9998399341188102], [0.9998109835631626], [NaN], [NaN], [0.9990788078959518], [0.9994490021296831], [0.9997065487396359], [0.9998083252300209], [0.9989374894188752], [0.9899092570684028], [0.9998544987197588], [0.9899092570684028], [0.9998999337380615], [NaN], [NaN], [0.9998562744680393], [0.9998115435011786], [0.9845788053436998], [0.9995804258438203], [NaN], [0.9993332530161351], [0.9997066815103184], [0.9999087732508272], [0.9483599026060783], [0.9992229280930982], [NaN], [NaN], [0.9995161544579291], [0.9999132164813948], [0.9998342830057767], [0.9998702648430556], [0.9999117749207775], [0.9982510752748902], [NaN], [0.9996275057614821], [0.9999036496642413], [NaN], [0.9998182679714595], [0.9997460743277283], [0.9997543173683617], [0.9996523083865714], [0.9995999012491708], [0.9997069387097431], [0.999643437246749], [0.9996240393969176], [NaN], [0.9947905710823707], [0.9996018359207123], [NaN], [NaN], [0.9997228941578327], [0.9996394783164488], [0.999654401681928], [NaN], [NaN], [0.9988617456897014], [0.999268605139166], [0.9995159454769709], [0.9996950899345526], [0.99884318476575], [0.9899450008731548], [0.9997157375279054], [0.9899450008731548], [0.9997389036314601], [NaN], [NaN], [0.9996785068129169], [0.9996701392801537], [0.9848096343457517], [0.999455729317676], [NaN], [0.9990826311175637], [0.9995274107201982], [0.9997418217813568], [0.9478965125873081], [0.9991414730400057], [NaN], [NaN], [0.9994020195576591], [0.9997544759791739], [0.9996544966050256], [0.9997000649822453], [0.9997670258323522], [0.9980139440841777], [NaN], [0.9994581670793018], [0.9997567592852603], [NaN], [0.9996397659627233], [0.9996296438730871], [0.9995816712116106], [0.9995235340219277], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [0.9997401464134248], [0.9998851303138504], [0.9998526775766949], [0.9998148168506034], [NaN], [0.9951353661236003], [0.9998659654159396], [NaN], [NaN], [0.9999341597114344], [0.9998816650320251], [0.9998854418980041], [NaN], [NaN], [0.9992452983177514], [0.9995256666679393], [0.9997098077150497], [0.99984888422096], [0.9989252854250182], [0.989887611656295], [0.9998824282719067], [0.989887611656295], [0.9999328237704131], [NaN], [NaN], [0.9999263948269882], [0.9998288085976887], [0.9843274393156195], [0.9996358863503523], [NaN], [0.9993310320218148], [0.999765978079314], [0.9999254918715744], [0.9485589527704722], [0.9992223487698816], [NaN], [NaN], [0.9995020441289398], [0.9999681581142278], [0.9998645247294515], [0.99994287330952], [0.9999815612017116], [0.9983923294704813], [NaN], [0.9996457518229839], [0.999981340348454], [NaN], [0.9998274086633075], [0.999743067679829], [0.9997804975274218], [0.999660995669467], [0.9997459615286947], [0.9998860646592436], [0.9998452699940156], [0.9998160749260668], [NaN], [0.9952048514676579], [0.9998746062160059], [NaN], [NaN], [0.9999278332628782], [0.9998836825854465], [0.9998777962459643], [NaN], [NaN], [0.9992360076056505], [0.9995146035636102], [0.9997099558463598], [0.9998443633957554], [0.9989046571112047], [0.9899021590270938], [0.9998829142294277], [0.9899021590270938], [0.9999336931811654], [NaN], [NaN], [0.9999265686191545], [0.999827710663414], [0.9842858433182995], [0.9996326062238967], [NaN], [0.9993465198909048], [0.9997661530164893], [0.9999249741794379], [0.9487394647746737], [0.9992277290794455], [NaN], [NaN], [0.999487224088233], [0.9999674087542427], [0.999868535563759], [0.9999488895297576], [0.9999803665603805], [0.9983971196666331], [NaN], [0.99963538607813], [0.9999748295494969], [NaN], [0.9998314601826425], [0.9997410132226069], [0.999784752224354], [0.9996602197730123], [0.9997889107832986], [0.9999199724908332], [0.9998602035052337], [0.999794149824204], [NaN], [0.9953245931184843], [0.9999030689083841], [NaN], [NaN], [0.9999242605395356], [0.9999268134407604], [0.9999012607675325], [NaN], [NaN], [0.9992352398745791], [0.9995272255220081], [0.9997559203887263], [0.9998609648015923], [0.9989166000725397], [0.9899377000884911], [0.9999030208805151], [0.9899377000884911], [0.9999590796593878], [NaN], [NaN], [0.9999553136644903], [0.9998542224160909], [0.9843001463852118], [0.9996530513549302], [NaN], [0.9994118454320682], [0.9998028813491805], [0.9999547984514001], [0.9491172821867678], [0.9992274082353232], [NaN], [NaN], [0.9994909785107857], [0.9999844182424976], [0.9998988359124213], [0.9999660275196944], [0.999984355338426], [0.9984013826495924], [NaN], [0.9996521384471257], [0.9999770832282828], [NaN], [0.999868759275799], [0.9997715210811579], [0.999823780447909], [0.999693043718706], [0.9997889107832986], [0.9999199724908332], [0.9998602035052337], [0.999794149824204], [NaN], [0.9953245931184843], [0.9999030689083841], [NaN], [NaN], [0.9999242605395356], [0.9999268134407604], [0.9999012607675325], [NaN], [NaN], [0.9992352398745791], [0.9995272255220081], [0.9997559203887263], [0.9998609648015923], [0.9989166000725397], [0.9899377000884911], [0.9999030208805151], [0.9899377000884911], [0.9999590796593878], [NaN], [NaN], [0.9999553136644903], [0.9998542224160909], [0.9843001463852118], [0.9996530513549302], [NaN], [0.9994118454320682], [0.9998028813491805], [0.9999547984514001], [0.9491172821867678], [0.9992274082353232], [NaN], [NaN], [0.9994909785107857], [0.9999844182424976], [0.9998988359124213], [0.9999660275196944], [0.999984355338426], [0.9984013826495924], [NaN], [0.9996521384471257], [0.9999770832282828], [NaN], [0.999868759275799], [0.9997715210811579], [0.999823780447909], [0.999693043718706], [0.9997371987761644], [0.9999073086649187], [0.9998607663716674], [0.9997724855678886], [NaN], [0.9951999588834524], [0.9998718663941005], [NaN], [NaN], [0.9999076201820681], [0.9999070035099799], [0.9998726507290288], [NaN], [NaN], [0.9991590912779627], [0.9995041104451239], [0.9997491659398408], [0.9998264442662717], [0.9989474129447417], [0.9898961361169576], [0.999891829254039], [0.9898961361169576], [0.9999452743988693], [NaN], [NaN], [0.9999255164896576], [0.9998373918756425], [0.9843198634820967], [0.9995934540173047], [NaN], [0.9993292466426985], [0.9997806767330384], [0.9999328341970459], [0.9492507352665301], [0.9992523025689196], [NaN], [NaN], [0.9994767584820363], [0.9999625585641226], [0.9998670101239205], [0.9999320987881994], [0.9999564769733115], [0.998348429646824], [NaN], [0.9996553721126282], [0.9999617356507838], [NaN], [0.9998271904894444], [0.9997651338286763], [0.9997918624517211], [0.9996505973652299], [0.9997390402021065], [0.9999068313048353], [0.9998567119927094], [0.9997932109252824], [NaN], [0.9951837884027195], [0.9998629009883495], [NaN], [NaN], [0.9999170408415609], [0.9998991267912646], [0.9998874300941276], [NaN], [NaN], [0.9991866587277282], [0.9994983626080874], [0.999735607962223], [0.9998447974501917], [0.9989271788054506], [0.9899549393846717], [0.9998924669584334], [0.9899549393846717], [0.9999489433288288], [NaN], [NaN], [0.9999320503558132], [0.9998369023951464], [0.9843461858526091], [0.9996338282689803], [NaN], [0.9993280554354129], [0.999773785283158], [0.9999418134120642], [0.949119234458894], [0.9992347989067136], [NaN], [NaN], [0.9994655156090804], [0.9999694861031458], [0.9998712821933523], [0.9999304099228707], [0.9999685389846475], [0.998341018516972], [NaN], [0.9996630335393955], [0.9999751759595825], [NaN], [0.9998333514794469], [0.9997654473617972], [0.999785539259316], [0.9996609571222399], [0.99974698926063], [0.9998465269460527], [0.9997904152632239], [0.9996702554958948], [NaN], [0.9954012803106335], [0.9998267098881443], [NaN], [NaN], [0.999859160567473], [0.999846978122753], [0.9998076340166678], [NaN], [NaN], [0.9991118488884393], [0.999461433181437], [0.9997574050565081], [0.9997703912209356], [0.9990063795245386], [0.9896999993667778], [0.9998268604419828], [0.9896999993667778], [0.9998978889687536], [NaN], [NaN], [0.9998711721001838], [0.9997854994776358], [0.9844080934845567], [0.9995254477144379], [NaN], [0.9993152958772383], [0.9996911267768025], [0.9998856129177522], [0.949659715559787], [0.9991905613632208], [NaN], [NaN], [0.9994078401724095], [0.9999047877192513], [0.9998193192253574], [0.9998922813213066], [0.9998990479889076], [0.9983714270099948], [NaN], [0.9995836906240128], [0.9999065601593663], [NaN], [0.9997476564460891], [0.9997202316232957], [0.9997397844064408], [0.9995849168861609], [0.999784552779482], [0.9999197882762195], [0.9998508414423701], [0.9997893503335858], [NaN], [0.9952769360372438], [0.9998855969254153], [NaN], [NaN], [0.9999056014557559], [0.9999078076360318], [0.9998815212556831], [NaN], [NaN], [0.9992275948814892], [0.9995234466342391], [0.9997621389882414], [0.9998369659871169], [0.9989490946708263], [0.9898286597872925], [0.9998915014809727], [0.9898286597872925], [0.9999484897271836], [NaN], [NaN], [0.9999430741159491], [0.999851056604515], [0.9842699668753827], [0.9996670063572142], [NaN], [0.9993917205380815], [0.9997918367069839], [0.9999422110149976], [0.9489079548529229], [0.999207283098226], [NaN], [NaN], [0.9994891664815394], [0.9999666549051106], [0.9998927245062392], [0.9999507658200423], [0.999965062416376], [0.9984448788942509], [NaN], [0.9996768705484728], [0.9999629783925104], [NaN], [0.9998610072269369], [0.999751728851243], [0.999820899113339], [0.9996942733786357], [0.9997760807854326], [0.9999108267777244], [0.9998453809654452], [0.9997944496534727], [NaN], [0.9953195371614396], [0.9999107383315698], [NaN], [NaN], [0.9999123911132923], [0.9999057156383662], [0.9998829848579064], [NaN], [NaN], [0.9992418984126064], [0.999510764090331], [0.9997599329963616], [0.9998436775696344], [0.9989413125648855], [0.9899518522942848], [0.999913195621307], [0.9899518522942848], [0.9999616934023228], [NaN], [NaN], [0.9999590943351134], [0.9998463065181787], [0.9843119788355364], [0.9996522973086407], [NaN], [0.9994015328996381], [0.9997947091854036], [0.9999455850519549], [0.9491670788462687], [0.9992407996097257], [NaN], [NaN], [0.9994758432626382], [0.9999751741178605], [0.9998905671828544], [0.9999580486263036], [0.999977137835446], [0.9983860565411706], [NaN], [0.9996382732037343], [0.9999712649102098], [NaN], [0.9998557597964495], [0.9997691757630368], [0.9998167789392712], [0.9996764688934747], [0.9997797573039063], [0.9999108064330102], [0.9998487608857036], [0.9997824822173937], [NaN], [0.9952862765816807], [0.9999182774506263], [NaN], [NaN], [0.9999097076255056], [0.9999068374490423], [0.999876786819439], [NaN], [NaN], [0.9992320423075299], [0.9995190738745227], [0.9997607202523701], [0.999839250290113], [0.9989442549892034], [0.9899402594286033], [0.9999044351505121], [0.9899402594286033], [0.9999547251306926], [NaN], [NaN], [0.9999515640063932], [0.9998490982333977], [0.9842986137678856], [0.9996501697732587], [NaN], [0.9994075119466875], [0.999785310705304], [0.9999482281166735], [0.9490450274181992], [0.9992501172172628], [NaN], [NaN], [0.999481739601009], [0.9999754424765354], [0.9998912429510379], [0.9999607554069783], [0.9999786099275351], [0.9983715713425771], [NaN], [0.9996320182772819], [0.9999707901249055], [NaN], [0.9998579309912283], [0.9997744482197318], [0.9998120961170773], [0.9996731487543089], [0.999751775061174], [0.9999019309669288], [0.9998487922974755], [0.9997915085180273], [NaN], [0.9952506096636299], [0.9998774175629894], [NaN], [NaN], [0.9999195608552128], [0.9998907529134624], [0.9998790420706589], [NaN], [NaN], [0.999243249330039], [0.9995470609657149], [0.9997426148253596], [0.9998364190390917], [0.9989343716775809], [0.9899008810445862], [0.9998983397836381], [0.9899008810445862], [0.9999411088458826], [NaN], [NaN], [0.9999318848619614], [0.9998455377898745], [0.984292902215376], [0.9996425482446446], [NaN], [0.9993729548129108], [0.9997677872799018], [0.9999349507204618], [0.9487247067849603], [0.9992321707658189], [NaN], [NaN], [0.9995039849964996], [0.9999715892245317], [0.999885415914705], [0.9999539448166188], [0.9999775704030602], [0.9984071925916295], [NaN], [0.9996598945666905], [0.9999739153532514], [NaN], [0.9998424341498141], [0.9997523221639789], [0.9997841109288053], [0.9996784276589625], [0.999751775061174], [0.9999019309669288], [0.9998487922974755], [0.9997915085180273], [NaN], [0.9952506096636299], [0.9998774175629894], [NaN], [NaN], [0.9999195608552128], [0.9998907529134624], [0.9998790420706589], [NaN], [NaN], [0.999243249330039], [0.9995470609657149], [0.9997426148253596], [0.9998364190390917], [0.9989343716775809], [0.9899008810445862], [0.9998983397836381], [0.9899008810445862], [0.9999411088458826], [NaN], [NaN], [0.9999318848619614], [0.9998455377898745], [0.984292902215376], [0.9996425482446446], [NaN], [0.9993729548129108], [0.9997677872799018], [0.9999349507204618], [0.9487247067849603], [0.9992321707658189], [NaN], [NaN], [0.9995039849964996], [0.9999715892245317], [0.999885415914705], [0.9999539448166188], [0.9999775704030602], [0.9984071925916295], [NaN], [0.9996598945666905], [0.9999739153532514], [NaN], [0.9998424341498141], [0.9997523221639789], [0.9997841109288053], [0.9996784276589625], [0.9997600898296175], [0.999896967402979], [0.9998553820400666], [0.9997832512888536], [NaN], [0.9953232793822232], [0.9998691302807295], [NaN], [NaN], [0.9999085049991708], [0.9998804979022038], [0.9998857672310427], [NaN], [NaN], [0.9992338858416953], [0.999489073283666], [0.9997499859731358], [0.9998471715570415], [0.9989371337824794], [0.9897840578908227], [0.9998903850917098], [0.9897840578908227], [0.9999469683392186], [NaN], [NaN], [0.9999442207272213], [0.999829898544295], [0.9841091469293208], [0.9996551025612278], [NaN], [0.9993709626975638], [0.9997616793450679], [0.9999464624170965], [0.9490407089763436], [0.9992121505353734], [NaN], [NaN], [0.9994827113749231], [0.9999623861146856], [0.999868143771116], [0.9999397696857526], [0.9999543485657095], [0.9984262586589709], [NaN], [0.9996578764803644], [0.9999635341904558], [NaN], [0.9998221119413808], [0.9997537557392799], [0.9998043506146641], [0.9996933628694433], [0.9997382395704908], [0.9998650650260513], [0.9998362858174834], [0.9997332644885423], [NaN], [0.9953544709431159], [0.999821923625822], [NaN], [NaN], [0.9998736682976689], [0.999844055961372], [0.9998446494538062], [NaN], [NaN], [0.999199125428262], [0.9994730001013978], [0.999737750944794], [0.9998176880807668], [0.9989207462326862], [0.9897403187671632], [0.9998611065338668], [0.9897403187671632], [0.9999197908300762], [NaN], [NaN], [0.9999154907009026], [0.9998090781400385], [0.9841352032989308], [0.9996216196087696], [NaN], [0.9993230771235394], [0.9997076751462529], [0.9999273791637615], [0.9492416039380349], [0.9991715198966756], [NaN], [NaN], [0.9994645130789376], [0.9999277840608235], [0.9998396201830615], [0.9998996380454038], [0.9999175040123923], [0.9984217802886385], [NaN], [0.9996386662748499], [0.9999260567718047], [NaN], [0.9997991936683531], [0.9997292427378864], [0.9997759548700424], [0.9996701735709341], [0.9997553661270014], [0.999906122946157], [0.9998219994928238], [0.9997522745082689], [NaN], [0.9952024107640878], [0.9998935066742505], [NaN], [NaN], [0.9998949522076699], [0.999895182368394], [0.9998739343487791], [NaN], [NaN], [0.9991759871357296], [0.999512375991136], [0.9997591837626649], [0.999820545589128], [0.9988857788467189], [0.989838004387336], [0.9999114611912633], [0.989838004387336], [0.9999463275129534], [NaN], [NaN], [0.9999414538726924], [0.9998368624265018], [0.9843279694181319], [0.9996304824200115], [NaN], [0.9993977417115877], [0.9997813355706768], [0.9999314315600498], [0.9488957326867427], [0.9992069617707504], [NaN], [NaN], [0.999440689567324], [0.9999508623408014], [0.9998723247074665], [0.9999354572105948], [0.9999496258163496], [0.9983676017787304], [NaN], [0.9996390392556592], [0.9999463924912289], [NaN], [0.9998496861345065], [0.9997337730856908], [0.9998165074891271], [0.9996451992237345], [0.9997331813858404], [0.9998725384984962], [0.9997622205942864], [0.9996819786846549], [NaN], [0.995131689780687], [0.9998514975228254], [NaN], [NaN], [0.9998312071693548], [0.999845273900474], [0.9998147512161196], [NaN], [NaN], [0.9990488511295116], [0.999478915921109], [0.9997354219676551], [0.9997700442950765], [0.9988633432439166], [0.9898636608880962], [0.9998728039076737], [0.9898636608880962], [0.999905682925112], [NaN], [NaN], [0.9999054452732352], [0.9998016947443786], [0.98445046900408], [0.9995390520668759], [NaN], [0.9993469968160874], [0.9997300019267061], [0.9998946677244865], [0.9491158951760736], [0.9991463036767261], [NaN], [NaN], [0.9993843263616412], [0.9998913149181988], [0.9998152519341171], [0.9998687930618799], [0.9998853092757735], [0.9982865814431575], [NaN], [0.9995702028726073], [0.9998828488913111], [NaN], [0.9998052279057873], [0.9996543876330075], [0.9997714653266296], [0.9996054053757853], [0.999743566674766], [0.9998806491214046], [0.9998721933461492], [0.999798177044011], [NaN], [0.9951897025057592], [0.9998434469308388], [NaN], [NaN], [0.9999137948562444], [0.9998746184799956], [0.9998799380036774], [NaN], [NaN], [0.9992602496622268], [0.9994870771660993], [0.9996821603358175], [0.9998336663735917], [0.9988942798400322], [0.9897574423773121], [0.999863556245102], [0.9897574423773121], [0.9999209858003845], [NaN], [NaN], [0.9999203753715447], [0.9998141829318049], [0.9842210908912229], [0.9996587412952886], [NaN], [0.9993499519630527], [0.9997632905536503], [0.9999105386241374], [0.948656763773013], [0.9991922167023964], [NaN], [NaN], [0.9994729824168844], [0.9999610593294056], [0.9998592582976279], [0.9999380213432493], [0.9999640190699806], [0.9984067356055445], [NaN], [0.9996380431841204], [0.999968299786875], [NaN], [0.9998217777773843], [0.9997438027856328], [0.9997814875455732], [0.9996532139462095], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [0.999775223899089], [0.9999047516568752], [0.9998452996889233], [0.9997894641850938], [NaN], [0.995269000837498], [0.9998790368070665], [NaN], [NaN], [0.9999214800588505], [0.9998930790313069], [0.9998613906250151], [NaN], [NaN], [0.9992528590598079], [0.9995196403255685], [0.9997514178568729], [0.9998238353745799], [0.9989490485420386], [0.9897675725607009], [0.9998923848864951], [0.9897675725607009], [0.9999458116088279], [NaN], [NaN], [0.9999325717508972], [0.9998473009283774], [0.9842128560222738], [0.9996560642312766], [NaN], [0.9993837121531729], [0.9997771819293844], [0.9999370237336146], [0.94869860294982], [0.9992404232755626], [NaN], [NaN], [0.9994858605415472], [0.9999712121079227], [0.9998742821469971], [0.9999534307073553], [0.9999632626079517], [0.9983873375860988], [NaN], [0.9996682343571195], [0.9999669814303527], [NaN], [0.9998451481274239], [0.9997569696782762], [0.9997849415530055], [0.9996794428536796], [0.9997369113319223], [0.999858760570443], [0.9997980850174402], [0.9997205390863553], [NaN], [0.9951399280617236], [0.9998180602293766], [NaN], [NaN], [0.9998839030949608], [0.9998687197189156], [0.999814896738686], [NaN], [NaN], [0.9992227542120145], [0.9994877610296771], [0.9997228452091669], [0.9997950591842867], [0.9988303469178139], [0.9895481584800119], [0.999854223024133], [0.9895481584800119], [0.9999059227596065], [NaN], [NaN], [0.9998770775436725], [0.9998080576681858], [0.9841145604669934], [0.9995757189002397], [NaN], [0.9993315943374579], [0.9997274881823276], [0.9998992077305907], [0.9485011257316152], [0.9991899846385289], [NaN], [NaN], [0.9993964952602474], [0.9999251695824686], [0.9998091050976479], [0.9998793970401882], [0.9999019075239465], [0.9982333990329427], [NaN], [0.9996260917499676], [0.9999102621867786], [NaN], [0.9998166461479822], [0.999723239790339], [0.9997247920489212], [0.999620052554859], [0.9995875889922301], [0.9997466922824328], [0.9997223192192101], [0.9996276664155012], [NaN], [0.9952329744960468], [0.9996974198961419], [NaN], [NaN], [0.9997653247665885], [0.9997438531251945], [0.9997410584065664], [NaN], [NaN], [0.9989749648400955], [0.999376524096694], [0.9995436110063203], [0.9997005571398382], [0.9986463916968489], [0.9902329081263368], [0.9997455468286124], [0.9902329081263368], [0.9998021243607099], [NaN], [NaN], [0.9997768403610935], [0.9996858223594163], [0.9846913019507815], [0.9994984750511116], [NaN], [0.9993180996536554], [0.9996100187670433], [0.999774710893818], [0.9487940855311933], [0.999019411999336], [NaN], [NaN], [0.9992609213974865], [0.9998248170339644], [0.9997240588336385], [0.9998300443400903], [0.9998188644119458], [0.9983323329304086], [NaN], [0.999567966130672], [0.9998073288219298], [NaN], [0.9997234327035385], [0.999622869984762], [0.9996749517282335], [0.9995342613883899], [0.9997759803047969], [0.9999072855517711], [0.9998478593301919], [0.9997679749152122], [NaN], [0.9953134665909538], [0.9999209788988963], [NaN], [NaN], [0.9999029866233418], [0.9999115820629397], [0.9998858318496999], [NaN], [NaN], [0.9992124486434368], [0.9995266742937722], [0.9997585153226134], [0.999842483020792], [0.9989449494445847], [0.9899783183433879], [0.9998978564898414], [0.9899783183433879], [0.9999511724403406], [NaN], [NaN], [0.9999529081208484], [0.999848164971272], [0.9843424110835828], [0.9996506922033868], [NaN], [0.9993950902566135], [0.9997997867095662], [0.9999533674730412], [0.9490553175558046], [0.9992356248696973], [NaN], [NaN], [0.9994807954536025], [0.9999731017470893], [0.9998882605263845], [0.9999628397345167], [0.9999714312232123], [0.9984016995662057], [NaN], [0.9996422748378946], [0.9999684633768425], [NaN], [0.9998602527239308], [0.999771665899429], [0.9998221280152465], [0.9996763101589856], [0.9997759803047969], [0.9999072855517711], [0.9998478593301919], [0.9997679749152122], [NaN], [0.9953134665909538], [0.9999209788988963], [NaN], [NaN], [0.9999029866233418], [0.9999115820629397], [0.9998858318496999], [NaN], [NaN], [0.9992124486434368], [0.9995266742937722], [0.9997585153226134], [0.999842483020792], [0.9989449494445847], [0.9899783183433879], [0.9998978564898414], [0.9899783183433879], [0.9999511724403406], [NaN], [NaN], [0.9999529081208484], [0.999848164971272], [0.9843424110835828], [0.9996506922033868], [NaN], [0.9993950902566135], [0.9997997867095662], [0.9999533674730412], [0.9490553175558046], [0.9992356248696973], [NaN], [NaN], [0.9994807954536025], [0.9999731017470893], [0.9998882605263845], [0.9999628397345167], [0.9999714312232123], [0.9984016995662057], [NaN], [0.9996422748378946], [0.9999684633768425], [NaN], [0.9998602527239308], [0.999771665899429], [0.9998221280152465], [0.9996763101589856], [0.9997557177389724], [0.9998999647277422], [0.9998594487911958], [0.9998188036361833], [NaN], [0.995220003175473], [0.9998616478146515], [NaN], [NaN], [0.9999276984993909], [0.9998866133541248], [0.9998798280295906], [NaN], [NaN], [0.9992495858183129], [0.9995430870101242], [0.9997337619982313], [0.9998447073501961], [0.9989472289404044], [0.9899493786857521], [0.9998878947828581], [0.9899493786857521], [0.9999384552691374], [NaN], [NaN], [0.9999204354135199], [0.9998479140388168], [0.9844232346843982], [0.9996336791123867], [NaN], [0.9993498911592233], [0.9997719842856072], [0.9999270312821598], [0.9488180031732507], [0.9992216265817281], [NaN], [NaN], [0.9995292838448989], [0.9999706119197889], [0.999874983438064], [0.9999420183649056], [0.9999797003855151], [0.9983706738974258], [NaN], [0.9996579557016688], [0.9999752302510965], [NaN], [0.999841372044472], [0.9997548158658426], [0.999793005557695], [0.9996653835227886], [0.9997619173179547], [0.9998954320713216], [0.9998583964686995], [0.999819009248961], [NaN], [0.9952477151651492], [0.9998668119347777], [NaN], [NaN], [0.9999304270282782], [0.9998933637794842], [0.9998774231540515], [NaN], [NaN], [0.9992548984212862], [0.9995341273903702], [0.9997247475576483], [0.999846233796516], [0.9989387157370058], [0.9899362735035201], [0.9998831686047136], [0.9899362735035201], [0.9999375617105373], [NaN], [NaN], [0.9999234492009089], [0.9998386542108638], [0.9843384390991481], [0.9996282882641029], [NaN], [0.9993508602274528], [0.9997722436568457], [0.9999273674100578], [0.9489993436658053], [0.9992193214559228], [NaN], [NaN], [0.9995155876369989], [0.9999745843604645], [0.999878993722935], [0.9999416074967041], [0.9999828192220268], [0.9983611106048624], [NaN], [0.9996535368918579], [0.9999783911417974], [NaN], [0.9998406463669719], [0.9997574375175761], [0.999790684361976], [0.9996677162298694], [0.9997030591557325], [0.9998443398949154], [0.9998036548415775], [0.9997281798473319], [NaN], [0.9951683043171047], [0.99979253287614], [NaN], [NaN], [0.9998742216461449], [0.9998302975521373], [0.9998151209922747], [NaN], [NaN], [0.9991903678288799], [0.9994944012916755], [0.9996621256298792], [0.9997749697141688], [0.9989382158887439], [0.9898810511535813], [0.999834650095262], [0.9898810511535813], [0.9998728701041627], [NaN], [NaN], [0.999874972239309], [0.9997945665007836], [0.9842372196249979], [0.9996274069320291], [NaN], [0.9992244336190647], [0.9997359728938129], [0.9998914443965896], [0.948398371781304], [0.9992054095159958], [NaN], [NaN], [0.9995236195231605], [0.999918356124081], [0.9998476200182589], [0.9998885107022444], [0.999928061117909], [0.9984532428421948], [NaN], [0.9996436194812849], [0.9999255708060565], [NaN], [0.9998211186739532], [0.9997611196538164], [0.9997556065855249], [0.9996554642396018], [0.9997561449253075], [0.999895776057535], [0.9998338736113022], [0.9997890118761507], [NaN], [0.9953489704927635], [0.9998758339179665], [NaN], [NaN], [0.9999037249339449], [0.9998926285436643], [0.999869884314218], [NaN], [NaN], [0.9992324562815413], [0.9995041854657202], [0.9997156676765697], [0.9998278478175204], [0.9988970514023051], [0.9898738122210229], [0.9998805090583484], [0.9898738122210229], [0.9999352328485643], [NaN], [NaN], [0.9999344265650572], [0.999829568093644], [0.9842182229846431], [0.9996721912545898], [NaN], [0.9993586102997348], [0.9997867337783174], [0.9999311038771556], [0.9488447740372142], [0.9992260935653148], [NaN], [NaN], [0.9994735114049399], [0.9999672802909572], [0.9998820046724347], [0.9999566945603301], [0.9999646980504058], [0.9984651219682684], [NaN], [0.9996440292645264], [0.9999617911824652], [NaN], [0.9998541786461937], [0.9997391601458259], [0.9998044428833244], [0.9996739746774697], [0.9997361930774769], [0.999875695235586], [0.9998229538059894], [0.9997581070764037], [NaN], [0.9953794518853156], [0.9998538977076138], [NaN], [NaN], [0.9998840702543517], [0.9998848662953184], [0.9998529475038862], [NaN], [NaN], [0.9992138521657162], [0.9995188359945759], [0.9997093485700675], [0.999813291036924], [0.9988698571390269], [0.989957583289648], [0.999868694192383], [0.989957583289648], [0.9999195666226435], [NaN], [NaN], [0.9999141376325169], [0.9998207226939558], [0.9843246595606858], [0.9996498262691341], [NaN], [0.9993373949777707], [0.9997624377828112], [0.9999185950037088], [0.9487911325952605], [0.9991998690219281], [NaN], [NaN], [0.9994547742932889], [0.9999515739901998], [0.9998639124814225], [0.9999449021352059], [0.9999474811321802], [0.9984640001949218], [NaN], [0.9996300879592995], [0.9999418426703147], [NaN], [0.999851777568538], [0.9997275321022464], [0.9998008577759552], [0.9996539785088603], [0.9997821464680374], [0.9999138119669388], [0.9998574472804674], [0.9997987827619851], [NaN], [0.9953107981201709], [0.999906386112731], [NaN], [NaN], [0.9999283965996978], [0.9999109137576219], [0.9998995100701037], [NaN], [NaN], [0.9992384931100601], [0.999531268803712], [0.9997600710813657], [0.9998586433045277], [0.9989304967949391], [0.9898737848963556], [0.9999063533048393], [0.9898737848963556], [0.9999608494319406], [NaN], [NaN], [0.9999554612719216], [0.9998565640882774], [0.9842165273563653], [0.9996744841844879], [NaN], [0.9993987532544181], [0.9997983155347787], [0.9999577998870561], [0.9490309855650432], [0.9992460301060077], [NaN], [NaN], [0.9994933416825008], [0.999983839432156], [0.999898575265638], [0.9999650215025712], [0.9999852876612664], [0.9984253854917621], [NaN], [0.9996615595206452], [0.9999822846777819], [NaN], [0.9998645002608927], [0.999763090632602], [0.999819094942233], [0.999690601197662], [0.9996598504997499], [0.9997951060159066], [0.9997759319731644], [0.9997318518661178], [NaN], [0.9953071942414025], [0.9997967282656064], [NaN], [NaN], [0.999839118847356], [0.9998317457631911], [0.9998275194051783], [NaN], [NaN], [0.9991502578094965], [0.9994091797234038], [0.999579859066374], [0.999794292742808], [0.9987373394052808], [0.9900757578684283], [0.9997949424110318], [0.9900757578684283], [0.9998617970736593], [NaN], [NaN], [0.9998669197489775], [0.9997387174105614], [0.9842101929717987], [0.9996321467991133], [NaN], [0.999269336473657], [0.9997390554832615], [0.9998616290884333], [0.9485671291581182], [0.9991468076338565], [NaN], [NaN], [0.9993642756481781], [0.9999068989359915], [0.9998049207997719], [0.9999033895646724], [0.9999073343062904], [0.9984380140276075], [NaN], [0.9995678258656439], [0.9999024319238993], [NaN], [0.9998012082370716], [0.9996660033145757], [0.9997601079627306], [0.9996073694325033], [0.9997702880409741], [0.9998949369614153], [0.9998446715751433], [0.9997609518083371], [NaN], [0.9954041497363395], [0.9998786109527696], [NaN], [NaN], [0.9998921708611345], [0.9999005593396596], [0.999879647686455], [NaN], [NaN], [0.9992072104636593], [0.9995163399703123], [0.9997410325261729], [0.9998401289269236], [0.9988782572470657], [0.9900651774494519], [0.999890339697116], [0.9900651774494519], [0.9999466734947022], [NaN], [NaN], [0.9999305097634161], [0.9998414267525021], [0.9845340691073459], [0.9996428110325136], [NaN], [0.9993873009507862], [0.9997884559244975], [0.99993288490069], [0.9493309247929819], [0.9991867700295854], [NaN], [NaN], [0.9994512535982504], [0.9999631124860195], [0.9998811023999449], [0.9999476648064547], [0.9999599837815181], [0.9984300930118166], [NaN], [0.9996600221960278], [0.9999538290488996], [NaN], [0.9998685216949577], [0.999782229532641], [0.9998014385479663], [0.9996807516014516], [0.9997364207755005], [0.9998495503956657], [0.9998085803515192], [0.9997345952340844], [NaN], [0.9954153022505242], [0.9998467373492025], [NaN], [NaN], [0.9998629828643535], [0.9998692533073362], [0.9998638064714807], [NaN], [NaN], [0.9992006214881479], [0.9994609663861183], [0.999672209456634], [0.9998219413992174], [0.9988204336945103], [0.9900522027446034], [0.9998558946335354], [0.9900522027446034], [0.9999050561995635], [NaN], [NaN], [0.999896165320949], [0.9997974869720716], [0.9843274377013673], [0.9996463364544536], [NaN], [0.9993538669234415], [0.9997552109236097], [0.9999032817013883], [0.9491410004438767], [0.9991639267932445], [NaN], [NaN], [0.9994201764352141], [0.9999421954292684], [0.9998525303648299], [0.9999376457351191], [0.9999352971134955], [0.9983740444711342], [NaN], [0.9996333453205263], [0.9999298522569772], [NaN], [0.9998272931292496], [0.9998067198420928], [0.9997735506398341], [0.9996481632494235], [0.9997268425494544], [0.9998196068482671], [0.9997845423460195], [0.9996507791814542], [NaN], [0.9952180002336638], [0.9997961430516185], [NaN], [NaN], [0.9997962029853683], [0.9998423781747653], [0.999805086476472], [NaN], [NaN], [0.9990928810255656], [0.999486815937531], [0.9996957621847079], [0.9997560553281286], [0.9988032703568268], [0.9899287076976535], [0.999816951045337], [0.9899287076976535], [0.9998779790464136], [NaN], [NaN], [0.9998487092838192], [0.999804744779569], [0.984950165163207], [0.999551226396933], [NaN], [0.9992840774641621], [0.9997237046917272], [0.9998712849935413], [0.9487644583172236], [0.999159867034654], [NaN], [NaN], [0.9993607881467884], [0.9998814139591462], [0.999796486035967], [0.9998578175641659], [0.9998779999312737], [0.9983984308158561], [NaN], [0.999607643917711], [0.999877805862699], [NaN], [0.999808816885102], [0.9997306759707675], [0.9997409982458615], [0.9996209375544514], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [0.9997718910396504], [0.9998958928773223], [0.9998610724063633], [0.9998111682700502], [NaN], [0.9952747176594721], [0.9998739811855539], [NaN], [NaN], [0.9999434595791852], [0.9999027288526696], [0.9998945229204855], [NaN], [NaN], [0.9992797595346299], [0.9995275332377991], [0.9997353736824045], [0.999865509260785], [0.9988963464495599], [0.9898299372871338], [0.9998941689031383], [0.9898299372871338], [0.9999534517616502], [NaN], [NaN], [0.9999464883496207], [0.9998353042331399], [0.9842308871970107], [0.9996589038691486], [NaN], [0.9993647569956347], [0.9997798384831068], [0.9999381024181208], [0.9488857253015547], [0.9992362989979002], [NaN], [NaN], [0.999453677949971], [0.9999839869987213], [0.9998758674897389], [0.9999578878969083], [0.999982489345166], [0.9983899583058764], [NaN], [0.99963055503685], [0.9999842125544114], [NaN], [0.9998404582012377], [0.9997481715587759], [0.9998196813080057], [0.9996774352357607], [0.9997222443171037], [0.9998755185398724], [0.9997982955702249], [0.9997876078465321], [NaN], [0.9953880945877394], [0.9998757836531693], [NaN], [NaN], [0.9998968792040543], [0.9998816355480656], [0.9998573588280694], [NaN], [NaN], [0.9992302150734003], [0.9994467908418557], [0.999695177143099], [0.9998222168329154], [0.9988705499191461], [0.9899309743339108], [0.9998558748289018], [0.9899309743339108], [0.9999239158661213], [NaN], [NaN], [0.9999218266540655], [0.9997906034031631], [0.9840147689904044], [0.9996253338036499], [NaN], [0.9993905482252345], [0.9997683855038123], [0.9999049390485087], [0.9496059322640585], [0.9992277800399444], [NaN], [NaN], [0.9994335233977025], [0.9999475301593919], [0.9998676442088167], [0.9999387334838656], [0.9999455045211313], [0.9983918973467831], [NaN], [0.999602265273093], [0.9999471509632494], [NaN], [0.9998493069676462], [0.999721755842988], [0.9997564427705407], [0.9996482982720455], [0.9997121465971236], [0.9998482296584847], [0.9998133682019044], [0.9997989228357634], [NaN], [0.9953373365179649], [0.9998367360079877], [NaN], [NaN], [0.9999091112478338], [0.9998870962932007], [0.9998776828829941], [NaN], [NaN], [0.9992891786544098], [0.9994397227665573], [0.999689680688595], [0.9998312341430855], [0.9988720876049721], [0.9898174237237091], [0.9998648048401222], [0.9898174237237091], [0.9999245011815142], [NaN], [NaN], [0.9999316688462541], [0.9997890125020676], [0.9841954233916118], [0.9996587866720097], [NaN], [0.9993519494986901], [0.9997672373340719], [0.9999090482271773], [0.9483960935210122], [0.999215086833841], [NaN], [NaN], [0.9994462923182303], [0.9999580380226557], [0.9998452983262912], [0.999948158253771], [0.999953157212881], [0.9984620461044811], [NaN], [0.9996111779750829], [0.9999515684391717], [NaN], [0.9998149135369733], [0.9997230760889466], [0.9997845862148316], [0.9996375203534927], [0.9996967106930387], [0.9998234047064899], [0.9998065003141853], [0.9997407458589433], [NaN], [0.9955204258527213], [0.999834340598974], [NaN], [NaN], [0.999856021393369], [0.9998431704927978], [0.9998410166111223], [NaN], [NaN], [0.9991929290849619], [0.9994168397137967], [0.9996280753104714], [0.999802285387206], [0.9987851623297407], [0.990167920344826], [0.9998308944947294], [0.990167920344826], [0.999884750123033], [NaN], [NaN], [0.9998992394791918], [0.999744657794005], [0.9840892381941391], [0.9996153942540185], [NaN], [0.9993654491904315], [0.9997339957612607], [0.9998701953185124], [0.949529270788634], [0.9991216777133798], [NaN], [NaN], [0.9993759406624049], [0.9999238885014193], [0.9998239286278336], [0.999940414155414], [0.9999174905245723], [0.9983517905405073], [NaN], [0.9995916571622576], [0.9999119687756162], [NaN], [0.9997972531074464], [0.999713861673697], [0.999739399105147], [0.9996414790110315], [0.9997150305941115], [0.9998622618876892], [0.9998021537899687], [0.9997393827556552], [NaN], [0.995021494527418], [0.9998398090699793], [NaN], [NaN], [0.9999032541106045], [0.9998400088198383], [0.9998483317075597], [NaN], [NaN], [0.999163897436961], [0.9995257842306219], [0.9997133252806031], [0.999807948277417], [0.9989378052762459], [0.9897964819553554], [0.9998603872651972], [0.9897964819553554], [0.9998958116927114], [NaN], [NaN], [0.9998899428213048], [0.9998209062233615], [0.9842841667705748], [0.9995865327295385], [NaN], [0.9993042798876325], [0.9997318024822061], [0.9999037694425973], [0.948620583752531], [0.9992345508257465], [NaN], [NaN], [0.9995066294949321], [0.999932119498412], [0.9998677403409627], [0.9998999278921172], [0.9999542326156823], [0.9983650867094181], [NaN], [0.9996240187231548], [0.9999489881347002], [NaN], [0.9998070650035062], [0.9997173127940254], [0.9997249027624594], [0.9996413446681871], [0.999748219244132], [0.9998802745064217], [0.9998516415908706], [0.9997935348457138], [NaN], [0.9952550917848774], [0.999861633529603], [NaN], [NaN], [0.9999219223958674], [0.9998914358449967], [0.9998781521710589], [NaN], [NaN], [0.9992492241874745], [0.9995152403248503], [0.9997041155219973], [0.9998460610950168], [0.99889240407527], [0.9898428892796041], [0.9998774253068077], [0.9898428892796041], [0.9999346683297777], [NaN], [NaN], [0.9999317975563603], [0.9998209847269754], [0.9841786792660213], [0.9996337590197627], [NaN], [0.9993574584400088], [0.9997555778344914], [0.9999338300417585], [0.9490277374546724], [0.9992165079699701], [NaN], [NaN], [0.9994811626570684], [0.9999709142053002], [0.9998825713010805], [0.9999415042105974], [0.9999745507244673], [0.998361380055343], [NaN], [0.9996552165943628], [0.9999751045896429], [NaN], [0.999824586628444], [0.9997558966193139], [0.9997677365408545], [0.9996832767432313], [0.9996380453528758], [0.9997982622677425], [0.9997233283593985], [0.9997449702830644], [NaN], [0.9953665762480018], [0.9997623107488008], [NaN], [NaN], [0.9998362706498592], [0.9997970992593642], [0.9997944599013129], [NaN], [NaN], [0.999174212721012], [0.9993570682960711], [0.9996199952556053], [0.9997719716121293], [0.9987942848274992], [0.9899934046683885], [0.999856098970984], [0.9899934046683885], [0.999872984391724], [NaN], [NaN], [0.9999075811513033], [0.9996947906340529], [0.9841979875395583], [0.9995358375288409], [NaN], [0.9992961153766764], [0.9997298246296004], [0.9998220340749315], [0.9497142229562575], [0.9990884410127212], [NaN], [NaN], [0.9993065599391253], [0.9998651458584986], [0.9997661677890524], [0.9998354265645317], [0.9998671296330686], [0.9982408008368715], [NaN], [0.9995347369382248], [0.9998752962654679], [NaN], [0.9997252768198996], [0.9996499855747613], [0.9997566463027721], [0.9995678939605143], [0.9997413922819481], [0.9998712053370389], [0.9998479102250256], [0.9997939611398711], [NaN], [0.9952288400177479], [0.9998624139644667], [NaN], [NaN], [0.9999247325635029], [0.9998836500915711], [0.9998706346336412], [NaN], [NaN], [0.9992556573005208], [0.9995251023109054], [0.9996967204322753], [0.9998364510413935], [0.9988868930565461], [0.989790116730797], [0.9998690386521729], [0.989790116730797], [0.9999259925676514], [NaN], [NaN], [0.9999175060823955], [0.9998135535783794], [0.9841348960122369], [0.9996127203055789], [NaN], [0.9993374546866405], [0.9997519675055755], [0.9999157581848716], [0.9488814504673989], [0.9992186288027787], [NaN], [NaN], [0.9994849553577446], [0.9999667393731995], [0.9998776430300259], [0.9999368602852898], [0.9999782809390025], [0.9984061045157515], [NaN], [0.9996539936081739], [0.9999742359886085], [NaN], [0.9998181450243658], [0.9997504042865158], [0.9997663806188326], [0.9996715459498606], [0.9997679679669979], [0.9998875088223325], [0.9998425207294984], [0.9997975559704876], [NaN], [0.9953566250833152], [0.9998786347169835], [NaN], [NaN], [0.9999283893613136], [0.9999061418495028], [0.9998653939778077], [NaN], [NaN], [0.9992451569889275], [0.9995017154720276], [0.9997234287588688], [0.9998435544128275], [0.998893435590952], [0.990041082347242], [0.9998873608587858], [0.990041082347242], [0.9999403295149992], [NaN], [NaN], [0.9999352499040929], [0.9998118374286687], [0.9842418142148172], [0.9996247769394448], [NaN], [0.9993761745197012], [0.99976737852523], [0.9999257036331027], [0.9493559404498964], [0.9992372451989637], [NaN], [NaN], [0.9994698758995936], [0.9999703907745972], [0.9998782141604021], [0.9999476944484003], [0.9999737469105738], [0.9984292823443914], [NaN], [0.9996326387804122], [0.9999684479680107], [NaN], [0.999842083968115], [0.9997603922856054], [0.99979025628687], [0.9996858030729545], [0.9986167873762994], [0.9988359186261094], [0.9985545728883494], [0.9987270109896111], [NaN], [0.9952023253435521], [0.9987703871972762], [NaN], [NaN], [0.9987119486677064], [0.9987942960295374], [0.998765797568707], [NaN], [NaN], [0.9981523790332757], [0.9984949913559987], [0.9987075304994896], [0.9988789797639002], [0.9978934705811692], [0.989000041140949], [0.9987883495979594], [0.989000041140949], [0.9988636687791577], [NaN], [NaN], [0.9988692863761794], [0.99877605909245], [0.9832881496343698], [0.9985036292230034], [NaN], [0.9981238937487534], [0.9987189535909312], [0.9988355319006686], [0.9498806228026594], [0.9982130469335811], [NaN], [NaN], [0.9981279218940612], [0.9988477520451806], [0.998667814085498], [0.9988723871801388], [0.9988352914950095], [0.997200590070839], [NaN], [0.9984347302807378], [0.9988367228370547], [NaN], [0.9986227773754254], [0.99869184273137], [0.9987958993131713], [0.9986913656022385], [0.9997592258714293], [0.9998941556266501], [0.9998495088473957], [0.9998039120907973], [NaN], [0.9951525021139778], [0.9998557276932797], [NaN], [NaN], [0.9999351469235362], [0.9999071304398719], [0.9998748295132691], [NaN], [NaN], [0.9992313118258516], [0.9995352150188899], [0.9997383233376097], [0.9998347967291928], [0.9989435258377433], [0.9896462005013578], [0.9998982218841567], [0.9896462005013578], [0.9999474291466148], [NaN], [NaN], [0.9999312736472192], [0.9998389209280854], [0.984319076231392], [0.9996393388691643], [NaN], [0.9993234935266682], [0.9997812797861532], [0.9999305070015301], [0.9485939402090394], [0.9992497090073791], [NaN], [NaN], [0.9994888349135982], [0.9999683491195956], [0.9998609843407981], [0.9999392315010659], [0.9999666127670837], [0.9984118122909571], [NaN], [0.9996641067208569], [0.9999734975592645], [NaN], [0.9998266534646846], [0.9997666696013304], [0.9997945976256486], [0.9996696068713204], [0.9997376634238582], [0.9998687345483589], [0.9998428326832673], [0.9998070692559327], [NaN], [0.9953223630298205], [0.9998563180981349], [NaN], [NaN], [0.9999326478949335], [0.999888389941481], [0.999883260068684], [NaN], [NaN], [0.9992563556354173], [0.9994967489749614], [0.9996858904996301], [0.9998492463806564], [0.9988635249591347], [0.9898793600079341], [0.9998587449211004], [0.9898793600079341], [0.9999257628995514], [NaN], [NaN], [0.9999260286668318], [0.9998043311180868], [0.9841394489517835], [0.9996269241532577], [NaN], [0.9993350179566607], [0.9997520161986926], [0.9999227336983715], [0.9490891816636312], [0.9992338331109267], [NaN], [NaN], [0.9994612037334603], [0.9999694103473378], [0.999869832371359], [0.9999417593445885], [0.9999799538726608], [0.9984018078222795], [NaN], [0.9996401744039436], [0.9999760534206207], [NaN], [0.9998111533187827], [0.9997633331381326], [0.9997711086318475], [0.9996776085621594], [0.9997219896226012], [0.9998777298117087], [0.9997657290822115], [0.9997235054260262], [NaN], [0.9956291744251391], [0.9998432614803942], [NaN], [NaN], [0.9998594966836453], [0.9998634470517249], [0.9998269395820606], [NaN], [NaN], [0.9992019920858228], [0.9994625711791212], [0.9997350103336538], [0.99980646225467], [0.9989166211270283], [0.9899534644109845], [0.999867934684464], [0.9899534644109845], [0.999917028110324], [NaN], [NaN], [0.999883624989878], [0.9997899101142886], [0.9842789597383128], [0.9996209247405459], [NaN], [0.9993427943160498], [0.9997300118721942], [0.9999010529003212], [0.9506068921651913], [0.9991023532114748], [NaN], [NaN], [0.999480381065494], [0.999923739234698], [0.999846660966321], [0.9998961963448088], [0.9999196227786423], [0.9983692319279858], [NaN], [0.9995932248431468], [0.999910827444221], [NaN], [0.9998115205916146], [0.9997476415214823], [0.9997505784067431], [0.9996329040519916], [0.9990776960478458], [0.9992611933048702], [0.9992005423315031], [0.9991376451399598], [NaN], [0.9940168847366008], [0.9990754502414148], [NaN], [NaN], [0.9992743843436683], [0.9992019201534181], [0.9992172136029697], [NaN], [NaN], [0.9985934723814748], [0.9988517607050746], [0.9990625754808273], [0.9992153636735206], [0.9985046608402915], [0.989324096205502], [0.999173725106985], [0.989324096205502], [0.9992250442076315], [NaN], [NaN], [0.9992181851710407], [0.999183196635716], [0.9839306710787913], [0.9989267018327422], [NaN], [0.9983670223771441], [0.9991142713106766], [0.9992374833269362], [0.9462380169268186], [0.9986831899449218], [NaN], [NaN], [0.9989130224261074], [0.9992489379293051], [0.9991589712064605], [0.9992084876945567], [0.9993087307050488], [0.9978567776913989], [NaN], [0.9988834061892844], [0.9992899975953423], [NaN], [0.9991516929604788], [0.9992388086883566], [0.9991565912048531], [0.9990223673326916], [0.9997459454871056], [0.9998656353823517], [0.999846172271621], [0.9997897320862014], [NaN], [0.9952463855539453], [0.9998545668960022], [NaN], [NaN], [0.9999231574473464], [0.9998698413645739], [0.9998790710136939], [NaN], [NaN], [0.999254772675448], [0.9995264773505634], [0.9996957637478937], [0.9998595895240463], [0.9989352707729068], [0.9899106970660164], [0.9998623579667162], [0.9899106970660164], [0.999924241614424], [NaN], [NaN], [0.999917354575394], [0.9998216315067543], [0.9842181090951169], [0.9996255584321286], [NaN], [0.9993206699869166], [0.9997417444450166], [0.9999253601532962], [0.9490553289714501], [0.9991917389725531], [NaN], [NaN], [0.999479778725353], [0.9999696057129263], [0.999863790663087], [0.9999399761700802], [0.9999733206747988], [0.9983576151224005], [NaN], [0.9996346030522298], [0.9999752517906143], [NaN], [0.9998055957147485], [0.9997285208747115], [0.9997688196743373], [0.9996656520013588], [0.999735446745302], [0.9998747951354149], [0.9998207872717009], [0.9997688947958805], [NaN], [0.9952367372480236], [0.9998204666807667], [NaN], [NaN], [0.9999059119229128], [0.9998496779962589], [0.9998704394719667], [NaN], [NaN], [0.9992322696025854], [0.999512180730143], [0.9997550663260774], [0.9998284221785986], [0.9989834602236268], [0.9898198359581585], [0.999871069939234], [0.9898198359581585], [0.9999274158154003], [NaN], [NaN], [0.9999067538619936], [0.9998496593312773], [0.9845144180504118], [0.9996078458914276], [NaN], [0.9993494095161934], [0.999722571516867], [0.9999095676998989], [0.9489389086506943], [0.9991962450504829], [NaN], [NaN], [0.9994523588869394], [0.9999447001173333], [0.9998292783009414], [0.9999035209099606], [0.9999397158468162], [0.998366205295993], [NaN], [0.9996018554098364], [0.9999456960279282], [NaN], [0.9997972438603744], [0.9997103475467717], [0.9997694709372525], [0.9996147125515865], [0.9991945536265331], [0.9992472226002204], [0.9993102383916279], [0.9991931314918153], [NaN], [0.9948839443080357], [0.99930779231811], [NaN], [NaN], [0.9992941357126943], [0.9992336614454189], [0.9991920691383906], [NaN], [NaN], [0.9987936816056074], [0.9989562807086811], [0.9992137270883736], [0.9991702971166548], [0.9984478271822523], [0.9890912460908826], [0.9993367323363489], [0.9890912460908826], [0.9993763099100594], [NaN], [NaN], [0.9993798702614024], [0.9992843212723731], [0.9840415632432938], [0.9990677533659159], [NaN], [0.9986658744506697], [0.9992111301428405], [0.9993042810543533], [0.9479382274465933], [0.9986896278777064], [NaN], [NaN], [0.9988012223924023], [0.9993743595141973], [0.9992447231403235], [0.9993610396131479], [0.9993433115166261], [0.9977827691410934], [NaN], [0.9989828258981822], [0.999362076833465], [NaN], [0.9992095653888535], [0.9990579692870497], [0.9993409959995613], [0.99909338221641], [0.9996242562285981], [0.9998333792295356], [0.9997174650742914], [0.9997180410985893], [NaN], [0.9953537580138283], [0.9997635735016613], [NaN], [NaN], [0.9998257403875911], [0.9998248275402621], [0.9997747618088051], [NaN], [NaN], [0.9991254398710601], [0.9993843050245764], [0.999639412479719], [0.9997341506288379], [0.9988505181082677], [0.9898085518786887], [0.9998019376778183], [0.9898085518786887], [0.9998516214707194], [NaN], [NaN], [0.9998285095504987], [0.9997214992764759], [0.9838114740366442], [0.999574813971972], [NaN], [0.9992706867854996], [0.9997400583025943], [0.9998352872991141], [0.9501352402050538], [0.9990320314445992], [NaN], [NaN], [0.999375038568151], [0.9998737129013385], [0.9998115338984078], [0.9998363783073794], [0.9998749685857722], [0.9981303236561035], [NaN], [0.9995739920642273], [0.9998735891907973], [NaN], [0.99973817684919], [0.9996917567442951], [0.9996833622712], [0.9995019859885356], [0.9996475150245544], [0.9997721292862987], [0.9996241299190188], [0.9996282031393783], [NaN], [0.9953147491268757], [0.9997566960210204], [NaN], [NaN], [0.9997322468540099], [0.9997239156217935], [0.9997002389651476], [NaN], [NaN], [0.9990924954424234], [0.9993333915127154], [0.9996447485790819], [0.9996766543385422], [0.9987040258582071], [0.989920255547556], [0.9998179564077344], [0.989920255547556], [0.9998331828279953], [NaN], [NaN], [0.9998478766729723], [0.9996875529347468], [0.9841754299776094], [0.9994454523869392], [NaN], [0.9992346368334939], [0.9996989125572379], [0.9997735382841165], [0.9498593783551108], [0.9990162388539975], [NaN], [NaN], [0.9992291126287872], [0.9998067778324407], [0.9997469693180967], [0.9997821633060738], [0.9998076472476066], [0.9982073211977742], [NaN], [0.9994848250153524], [0.999789586852311], [NaN], [0.9997098063125482], [0.9995625444363961], [0.9996967894338986], [0.9995321561758752], [0.9997413760598919], [0.9998927250778231], [0.9998629419200361], [0.999795143596409], [NaN], [0.9952935415808093], [0.9998299317742124], [NaN], [NaN], [0.9999150678878491], [0.9998782653461581], [0.9999052000733928], [NaN], [NaN], [0.9992466246582211], [0.9995246201108957], [0.9997198745626646], [0.9998600122306611], [0.9989496790931385], [0.9901028179388974], [0.9998742338948026], [0.9901028179388974], [0.9999328565127215], [NaN], [NaN], [0.9999158123457297], [0.9998300216633078], [0.9844154677746846], [0.9996441013992241], [NaN], [0.9993718361773946], [0.9997681316877678], [0.9999228287974065], [0.9489888004779097], [0.999175314663518], [NaN], [NaN], [0.9995187006086174], [0.9999640795889138], [0.999855173917604], [0.9999387709851857], [0.9999620151617948], [0.998367104622525], [NaN], [0.9996524533030707], [0.9999688987194564], [NaN], [0.9998306401327451], [0.9997583855499838], [0.9997892156931596], [0.9996514680895686], [0.9997333139528838], [0.9998354084967452], [0.999775139800794], [0.9997422299918446], [NaN], [0.9954151349334923], [0.9998054776806466], [NaN], [NaN], [0.9997802931499824], [0.99983834898525], [0.9997738991753866], [NaN], [NaN], [0.9991577360124287], [0.9994309983780616], [0.9997268979457645], [0.9997659691014836], [0.9988013769037891], [0.9898415786887256], [0.9998439328089284], [0.9898415786887256], [0.9998839109684445], [NaN], [NaN], [0.9998880179049461], [0.9997826891790402], [0.9844902850664746], [0.999524923326454], [NaN], [0.9993171268894209], [0.9997334983530807], [0.9998583111368547], [0.9493555109449577], [0.9991731190652198], [NaN], [NaN], [0.9993765294587658], [0.9998816713727483], [0.9998097830700835], [0.9998714544480659], [0.9998742884568772], [0.9983470172087547], [NaN], [0.9995764314181343], [0.9998566126059748], [NaN], [0.9997928227700333], [0.9996605276552639], [0.999756383832517], [0.9996237017434669], [0.9997606518696232], [0.9998852906840074], [0.9998113209892271], [0.9997232570337092], [NaN], [0.9951694543962925], [0.9998500616683299], [NaN], [NaN], [0.9998244133790257], [0.9998790425162513], [0.9997831314225967], [NaN], [NaN], [0.9992502957828434], [0.9994393105990411], [0.9997590290792618], [0.9997472828845978], [0.9988847495973225], [0.9896109445278687], [0.9998241811358788], [0.9896109445278687], [0.9998993855306177], [NaN], [NaN], [0.9998664740835953], [0.9997953187840026], [0.9839319797549315], [0.999604443436171], [NaN], [0.9993947069640369], [0.9997303653112957], [0.99989530461715], [0.9486425678551158], [0.9991096353880811], [NaN], [NaN], [0.9994331930417946], [0.9999092130731809], [0.9998415960404292], [0.9998816304343341], [0.9998928739521274], [0.9982732084170134], [NaN], [0.999669342329107], [0.999893715429838], [NaN], [0.9998051792190855], [0.9997521933221188], [0.999758741238449], [0.999630369288084], [0.9997829558043221], [0.9998834681645291], [0.9998180006472958], [0.9997248703788036], [NaN], [0.9952858304393102], [0.9998498675881108], [NaN], [NaN], [0.9998427209655592], [0.9998714530313859], [0.9998061836520021], [NaN], [NaN], [0.9991941181263166], [0.9994902016457564], [0.9997482622967462], [0.9997715786015882], [0.9988778430544165], [0.9896592950618855], [0.999844871011662], [0.9896592950618855], [0.9999067150634835], [NaN], [NaN], [0.9999149345710705], [0.9998251413872572], [0.9844225262430472], [0.9995615751246615], [NaN], [0.999345850153674], [0.9997510034240903], [0.9999231189050726], [0.9489944418247754], [0.9992192396643912], [NaN], [NaN], [0.9994554318466535], [0.999923913248936], [0.9998610516847091], [0.9999025072228893], [0.9999194613801248], [0.9983185260632029], [NaN], [0.9996170401624285], [0.9999107654518827], [NaN], [0.9998292273667269], [0.9997461628075153], [0.9997917232309763], [0.9996776518960269], [0.9993489503035722], [0.999493264005858], [0.9993771498606087], [0.9993090750497597], [NaN], [0.9944442611161733], [0.9994087217511264], [NaN], [NaN], [0.9994400881454644], [0.9993304537391803], [0.9994046439182932], [NaN], [NaN], [0.9987706380071062], [0.9992580837535187], [0.9994372513288923], [0.9993533650507194], [0.9986502152965347], [0.989757684914215], [0.9995213655900381], [0.989757684914215], [0.9994978358816377], [NaN], [NaN], [0.9994471450529203], [0.99953254359669], [0.9841573091612585], [0.9992341145486415], [NaN], [0.9988688036335055], [0.9993130453491885], [0.9994785216808243], [0.9473532157783464], [0.9988684378364192], [NaN], [NaN], [0.9991844608750092], [0.9995107293161526], [0.9994029356413232], [0.9994799093873228], [0.9995353763058188], [0.9977534187075944], [NaN], [0.9993081282611702], [0.9995000471046434], [NaN], [0.9993334578166838], [0.9994889679001417], [0.9993502935463064], [0.999218848487843], [0.9996185343937919], [0.9997715521100615], [0.9997331364884015], [0.9997278650309182], [NaN], [0.9958527481144299], [0.9997548403133257], [NaN], [NaN], [0.9998031402295685], [0.9997703233877688], [0.9998379808710481], [NaN], [NaN], [0.9991091673132332], [0.9993362025469137], [0.9995974402288679], [0.9997981674082771], [0.9988009466546565], [0.9901821265981362], [0.9997855547549707], [0.9901821265981362], [0.9998391663065264], [NaN], [NaN], [0.9998390308158932], [0.9997024971170921], [0.9839449901914342], [0.9995722251699414], [NaN], [0.9992715314053324], [0.9996982796151846], [0.9998114486030685], [0.9513877931706393], [0.9989463733275855], [NaN], [NaN], [0.9993407865392453], [0.9998700583016608], [0.99975097246999], [0.9998564896299849], [0.9998569928568258], [0.9983446998919387], [NaN], [0.9995261447045777], [0.9998548261705613], [NaN], [0.9997340753505836], [0.9996212381933117], [0.999661931730725], [0.9995698233880388], [0.9992836820788707], [0.9993748118260738], [0.9994016283491511], [0.9993041592355724], [NaN], [0.9948058562168515], [0.9994390454617477], [NaN], [NaN], [0.9994457272568547], [0.9994498713193097], [0.9994645597763206], [NaN], [NaN], [0.9985708138734554], [0.9991022931316623], [0.9993982803126871], [0.9993555232147943], [0.9984453174262725], [0.9898796261852499], [0.9994738366468523], [0.9898796261852499], [0.9994885946649794], [NaN], [NaN], [0.9994760831259498], [0.9994445571454511], [0.9850822650431853], [0.9992334006522603], [NaN], [0.998889173006254], [0.9992477403022366], [0.9994769665921941], [0.9478046947326593], [0.998765821219757], [NaN], [NaN], [0.9988496428031146], [0.9994948767459855], [0.9993817558712222], [0.9994769238238108], [0.9994997720337438], [0.9981661715032377], [NaN], [0.999207837914296], [0.9995022818755896], [NaN], [0.9994170155990381], [0.9992879679424196], [0.9992306598383771], [0.9992683219220363], [0.9996906918071062], [0.9998469442920503], [0.9997893493982591], [0.9997411446375182], [NaN], [0.9950706724540865], [0.9998252546939497], [NaN], [NaN], [0.9998783284804968], [0.9998798835728224], [0.9998455432464453], [NaN], [NaN], [0.9992450076440843], [0.9995295483472382], [0.9997258797991769], [0.9997914626091172], [0.9988922872751677], [0.989753711059749], [0.9998546145834695], [0.989753711059749], [0.9999287241519783], [NaN], [NaN], [0.9998939596968685], [0.9998061975028678], [0.9841820414321041], [0.9996398309169088], [NaN], [0.9993057314563168], [0.9997033286637091], [0.9998922352540418], [0.9482260980630984], [0.9991270607557168], [NaN], [NaN], [0.9993664718483055], [0.9999339760810286], [0.999838010874178], [0.9998886456949502], [0.9999252708573101], [0.9983585930519016], [NaN], [0.999607398487029], [0.9999254852660715], [NaN], [0.9998151498576765], [0.9997580802545556], [0.9997908014790255], [0.9995989478105362], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [NaN], [0.9997724238782009], [0.9999084210086132], [0.9998126227483234], [0.9997162073413078], [NaN], [0.9952811799244956], [0.9998599060462343], [NaN], [NaN], [0.9998731488194459], [0.999889917746063], [0.9998507506224038], [NaN], [NaN], [0.9991579528346376], [0.9995269877885334], [0.9997792478123916], [0.9998071922964147], [0.9989208761651733], [0.9897468251955864], [0.9998883963614358], [0.9897468251955864], [0.9999340298202187], [NaN], [NaN], [0.9999167338829451], [0.9998638296378979], [0.984607120635074], [0.9996077912840292], [NaN], [0.999400398912061], [0.9997785159160961], [0.9999383810804418], [0.9491046386119282], [0.9991796995353885], [NaN], [NaN], [0.9994618529616995], [0.9999402805954848], [0.9998671873354646], [0.9999167023997639], [0.9999333741221321], [0.9983645978590059], [NaN], [0.9996593357155483], [0.9999248666375807], [NaN], [0.9998659975916813], [0.9997327423433517], [0.9998028642798631], [0.999655983713368], [0.9997538345958686], [0.9998898739586805], [0.999845250381807], [0.9998158129938497], [NaN], [0.9952404595268695], [0.9998630210176763], [NaN], [NaN], [0.9999239676751641], [0.9998925578155934], [0.9999224864641749], [NaN], [NaN], [0.9992664478388987], [0.9995214972421903], [0.999711593283655], [0.9998932201201274], [0.998907923569491], [0.9898095021254268], [0.9998780103504501], [0.9898095021254268], [0.9999413282523769], [NaN], [NaN], [0.9999301134057805], [0.9998296086322987], [0.984175002934625], [0.9996181208111916], [NaN], [0.9993123285470404], [0.9997915865517013], [0.99992992540085], [0.9488559173784664], [0.9992137014375424], [NaN], [NaN], [0.9994804259739751], [0.9999777695019338], [0.9998513991226167], [0.9999483021365259], [0.9999736448902508], [0.9984145333677986], [NaN], [0.9996356101059146], [0.9999803922507643], [NaN], [0.9998213591592515], [0.9997397601567627], [0.9998005636604216], [0.999669736183426], [0.9997742751154877], [0.9999099379321578], [0.999857599778145], [0.9997969787887516], [NaN], [0.995282183940938], [0.9998830698796303], [NaN], [NaN], [0.9999300596214238], [0.9999210704631334], [0.9998886326226399], [NaN], [NaN], [0.9992615651530607], [0.9995136760074153], [0.9997435638459706], [0.9998524192643177], [0.9989469337693405], [0.9896973763720494], [0.999886502111901], [0.9896973763720494], [0.9999522968443068], [NaN], [NaN], [0.9999423601700732], [0.9998369344818134], [0.9840787570246622], [0.9996801071207232], [NaN], [0.9993572988991708], [0.999789080799132], [0.9999551802087737], [0.9488210418917259], [0.9992355330553038], [NaN], [NaN], [0.9994931235177026], [0.9999809705576264], [0.999889349851867], [0.9999512158949683], [0.9999764892236201], [0.998435142917463], [NaN], [0.9996825485917196], [0.9999790868590414], [NaN], [0.9998441686262732], [0.9997765097606609], [0.9998144982760553], [0.9996836200571217], [0.9997418299762708], [0.9998738058947675], [0.9998539192757282], [0.9997955785576159], [NaN], [0.9952174341669549], [0.9998573046201039], [NaN], [NaN], [0.9999506930212415], [0.9998868131722075], [0.9998802464667015], [NaN], [NaN], [0.9992461400577811], [0.9995004277552365], [0.9997074292080964], [0.9998496674871588], [0.9989146364700356], [0.9898875960488123], [0.9998851376753551], [0.9898875960488123], [0.9999391926321897], [NaN], [NaN], [0.9999323378482214], [0.9998161938613129], [0.9842426206247101], [0.9996501109033697], [NaN], [0.9993323235668102], [0.9997495658860778], [0.9999287668243148], [0.9488767172074147], [0.9992429952188618], [NaN], [NaN], [0.9994228482979468], [0.9999740462545998], [0.9998685410087647], [0.9999436123488149], [0.9999749452149854], [0.9983466656835166], [NaN], [0.9996390701709383], [0.9999757033497858], [NaN], [0.9998189748794719], [0.9997667741355585], [0.9997685076356487], [0.9996634220228677], [0.9995727891279521], [0.999716009533713], [0.9995957741968529], [0.9993759876754844], [NaN], [0.9948665205970887], [0.9996471532664365], [NaN], [NaN], [0.9996166661718979], [0.9996506498590396], [0.999620346200682], [NaN], [NaN], [0.9988034490377175], [0.9998306298813411], [0.9998893687134995], [0.9995427522031497], [0.9988589186411797], [0.9896714494765934], [0.999794399676086], [0.9896714494765934], [0.9997366394909325], [NaN], [NaN], [0.9996303643689292], [0.999883749036758], [0.9860689512518606], [0.9993164408739164], [NaN], [0.9992055198958496], [0.999556979382283], [0.9997252165342515], [0.9487152793719016], [0.9990597961781674], [NaN], [NaN], [0.9993663707294438], [0.9996893963551733], [0.9996230425012146], [0.999668879676293], [0.9996948691914105], [0.9981501119054538], [NaN], [0.9994921986286387], [0.999681189129132], [NaN], [0.9996957129828886], [0.9995773505982517], [0.9996184266440974], [0.9994403959218712], [0.9997708594529712], [0.9999097232430061], [0.9998641666809652], [0.9997683727579385], [NaN], [0.9952199551750871], [0.9998938642652048], [NaN], [NaN], [0.9999151415140355], [0.9999085329474177], [0.9998557588730962], [NaN], [NaN], [0.9992269178282729], [0.9995259705769572], [0.9997605410219035], [0.9998134016537467], [0.9989855216960556], [0.9897202034562957], [0.9998918964709331], [0.9897202034562957], [0.9999431691235872], [NaN], [NaN], [0.9999272517506914], [0.9998434907357602], [0.9843205689326006], [0.9996465003286898], [NaN], [0.9993849198649195], [0.9997725038401121], [0.999933206601243], [0.9490020558835356], [0.9992289533086323], [NaN], [NaN], [0.9995229531930485], [0.9999623894234017], [0.9998831375948979], [0.9999440164430834], [0.9999619506078902], [0.9983486400595619], [NaN], [0.9996637382544502], [0.9999550770897534], [NaN], [0.999847150712737], [0.9997689948075675], [0.9998210414900734], [0.9996724654430391], [0.9997551802839727], [0.9997925927243118], [0.9997590803032734], [0.9996239921657898], [NaN], [0.9951681325304071], [0.9997486572687817], [NaN], [NaN], [0.9997999921055681], [0.9997892315266337], [0.9997375267029811], [NaN], [NaN], [0.9989832631051356], [0.9994756493584921], [0.9997129099080185], [0.9997300779391324], [0.9988883881860144], [0.9899661146030926], [0.9998027145105689], [0.9899661146030926], [0.9998301975554795], [NaN], [NaN], [0.9998370009422876], [0.9997940433182897], [0.9849017572350653], [0.9994471719845739], [NaN], [0.9992727879557864], [0.9995967535356639], [0.9998652411182534], [0.9491116193020573], [0.9991289207516587], [NaN], [NaN], [0.9993471343314595], [0.9998550473534047], [0.9998037658798378], [0.9998254536929497], [0.999841631311859], [0.9981974318509973], [NaN], [0.9995739804986867], [0.9998321499381384], [NaN], [0.999762359560461], [0.9996776811932528], [0.9996964337016676], [0.9995835691679531], [0.997909623493914], [0.9980812491247281], [0.9980433056235314], [0.9978400314121355], [NaN], [0.9931449103340004], [0.9980219258621684], [NaN], [NaN], [0.9979995755630754], [0.9980594164853174], [0.9981157924914478], [NaN], [NaN], [0.9974827590996702], [0.9976319560596875], [0.9978561732242355], [0.9980151020321602], [0.9971860409756289], [0.9890185277189666], [0.9979412036015293], [0.9890185277189666], [0.998164620799473], [NaN], [NaN], [0.9981677776584066], [0.997923321365248], [0.982812297848863], [0.9978920354323041], [NaN], [0.9977554107517637], [0.9978711808132771], [0.9981714248400768], [0.9469167205027256], [0.9972165996138879], [NaN], [NaN], [0.997807304448327], [0.9981522628695223], [0.9981236410235934], [0.9981720855732195], [0.9980800340943966], [0.9966266531635235], [NaN], [0.9979039038692097], [0.9981165544915316], [NaN], [0.9980567726488881], [0.9980397656886403], [0.9981548449396738], [0.9978052988401779], [0.9997355198022831], [0.999906918737682], [0.9998264630890246], [0.9997796302001452], [NaN], [0.9951966224854392], [0.999852040978252], [NaN], [NaN], [0.9998927964311979], [0.9998804645679225], [0.9998578861808022], [NaN], [NaN], [0.9992341192346129], [0.9995269263353522], [0.9997693694160805], [0.999838663873308], [0.9989881516833706], [0.9897056641534119], [0.9998825132582615], [0.9897056641534119], [0.9999383145709093], [NaN], [NaN], [0.9999249288028292], [0.9998601482405666], [0.9843202885570517], [0.9996292009333532], [NaN], [0.999334618358619], [0.9997630678978459], [0.9999410220710182], [0.9488226044253077], [0.9992477666295948], [NaN], [NaN], [0.9994933399688722], [0.9999515266767439], [0.9998492949722854], [0.9999199481473571], [0.9999464985595178], [0.9983642259145018], [NaN], [0.9996316844668668], [0.9999542690012959], [NaN], [0.9998245426662409], [0.9997364568307842], [0.9997735798049295], [0.9996654397532749], [0.9997923756137315], [0.999912245790554], [0.9998701992229159], [0.999781682959307], [NaN], [0.99529023985623], [0.9998592622149366], [NaN], [NaN], [0.9999038378779087], [0.9999132718651947], [0.9999142600200961], [NaN], [NaN], [0.9992484984999064], [0.9995110849280047], [0.9997750504505448], [0.9998588584364331], [0.9989628259377954], [0.9898280884915263], [0.9998951101778284], [0.9898280884915263], [0.9999618871028408], [NaN], [NaN], [0.9999362434563842], [0.9998725838556388], [0.984393816377787], [0.99970443337848], [NaN], [0.999380728291137], [0.9998125632453353], [0.9999473853785144], [0.94908958225869], [0.9991907180362392], [NaN], [NaN], [0.9994831784037066], [0.9999677393228757], [0.9998596562322185], [0.9999375194207889], [0.9999584680876085], [0.9983578927758774], [NaN], [0.9996951658582455], [0.9999585131388838], [NaN], [0.9998601209446164], [0.9997745137959851], [0.9998351602923499], [0.9997076628523763], [0.9994869053563313], [0.9994944796049474], [0.9994941407460937], [0.9993385894518629], [NaN], [0.9948662923964178], [0.9994358040220748], [NaN], [NaN], [0.9995138496782932], [0.9995077589917967], [0.9995075311681797], [NaN], [NaN], [0.9988003735013843], [0.9991747907307302], [0.999357120825865], [0.9994937916217865], [0.9984278684869906], [0.9897162056647042], [0.9995553478015445], [0.9897162056647042], [0.9995145376243078], [NaN], [NaN], [0.9995246454304472], [0.9995153899446758], [0.9840526612713875], [0.9992069303963274], [NaN], [0.9990681218533939], [0.9994101746307932], [0.9995850762152261], [0.9485998113289814], [0.9988379636842973], [NaN], [NaN], [0.9990398774583397], [0.9995726060987724], [0.9995192983088126], [0.9995475522523255], [0.9995651680240067], [0.9978372205622434], [NaN], [0.9991857747541117], [0.9995496787385805], [NaN], [0.9995071636897385], [0.9993516545467516], [0.9995358199867375], [0.9993756370899921], [0.9997662482266795], [0.9999013201496058], [0.9998649550162513], [0.9998003193259], [NaN], [0.9952760361955323], [0.99988038823652], [NaN], [NaN], [0.9999377870503044], [0.9999141068562202], [0.9998913299590001], [NaN], [NaN], [0.9992510085344742], [0.9995087614702506], [0.9997323798269362], [0.9998608591987697], [0.9989186796697854], [0.9897845390380728], [0.99989853546258], [0.9897845390380728], [0.9999567066241181], [NaN], [NaN], [0.9999482191802924], [0.999837722550108], [0.9841469579520772], [0.9996730115110646], [NaN], [0.9993695967578718], [0.999796207884433], [0.99994177874344], [0.9488472657496483], [0.9992368053168589], [NaN], [NaN], [0.9994652797475879], [0.9999811693669933], [0.9998769023518711], [0.9999614382073735], [0.9999758890396705], [0.9983488148091332], [NaN], [0.9996554995037683], [0.9999799868507474], [NaN], [0.9998464865455944], [0.9997796870446739], [0.9998124120745346], [0.9996721831639394], [0.9997159737177734], [0.9998425835552229], [0.9997738954768802], [0.9997384287559777], [NaN], [0.99503831060259], [0.9998272983524823], [NaN], [NaN], [0.9998476409571172], [0.99985379981183], [0.9998471290672308], [NaN], [NaN], [0.9991262730803138], [0.9994013124892798], [0.9996784525190312], [0.9997875393701275], [0.998796945320568], [0.9896772306229431], [0.9998348062244541], [0.9896772306229431], [0.9998902057959875], [NaN], [NaN], [0.9998717707397411], [0.9997884260466356], [0.9840830163294169], [0.9996362358769302], [NaN], [0.9993784839076436], [0.9997847076532577], [0.9998824540484057], [0.9485187570164813], [0.9992064260434625], [NaN], [NaN], [0.9993862193285787], [0.9999008441637385], [0.9997750495070409], [0.9998773803465455], [0.9999067283403638], [0.9983396867282632], [NaN], [0.9995548183132255], [0.9999149470856479], [NaN], [0.9998194813791971], [0.9996814971185987], [0.9997352261644801], [0.9996327736886663]], "dtype": [["Spec2Vec", "<f8"]]} \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/similarity/spec2vec/inp_filtered_library.msp Tue Jun 27 14:25:01 2023 +0000 @@ -0,0 +1,4205 @@ +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C20H12 +INCHIKEY: CSHWQDPOILHKBI-UHFFFAOYSA-N +SMILES: C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Perylene +RETENTION_TIME: None +RETENTION_INDEX: 2886.9 +PRECURSOR_MZ: 252.09323 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 251.08595400000002 +NUM PEAKS: 3 +250.07765 0.3282529462971431 +252.09323 1.0 "Theoretical m/z 252.093354, Mass diff 0 (0.49 ppm), SMILES C1=CC=2C=CC=C3C4=CC=CC5=CC=CC(C(=C1)C23)=C54, Annotation [C20H12]+, Rule of HR False" +253.09656 0.20573802940517583 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H10 +INCHIKEY: YNPNZTXNASCQKK-UHFFFAOYSA-N +SMILES: C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Phenanthrene +RETENTION_TIME: None +RETENTION_INDEX: 1832.9 +PRECURSOR_MZ: 178.0775 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 177.070224 +NUM PEAKS: 5 +152.0619 0.1657993569424221 +176.062 0.24558560966311757 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" +177.06982 0.12764433529926775 "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9" +178.0775 1.0 "Theoretical m/z 178.077698, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=CC=CC32, Annotation [C14H10]+, Rule of HR False" +179.08078 0.16394988149600653 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H10 +INCHIKEY: MWPLVEDNUUSJAV-UHFFFAOYSA-N +SMILES: C1=CC2=CC3=C(C=CC=C3)C=C2C=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Anthracene +RETENTION_TIME: None +RETENTION_INDEX: 1844.4 +PRECURSOR_MZ: 178.07754 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 177.070264 +NUM PEAKS: 5 +152.06195 0.12450313104470498 +176.06204 0.23295403420236208 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" +177.06984 0.1074344883724439 "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9" +178.07754 1.0 "Theoretical m/z 178.077698, Mass diff 0 (0.89 ppm), SMILES C=1C=CC=2C=C3C=CC=CC3=CC2C1, Annotation [C14H10]+, Rule of HR False" +179.08081 0.1616741186784917 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H10 +INCHIKEY: CWRYPZZKDGJXCA-UHFFFAOYSA-N +SMILES: C1CC2=C3C1=CC=CC3=CC=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Acenaphthene +RETENTION_TIME: None +RETENTION_INDEX: 1528.3 +PRECURSOR_MZ: 154.07741 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 153.070134 +NUM PEAKS: 4 +151.05418 0.10238389021994407 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" +152.06194 0.4817565861859871 +153.06969 1.0 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.07741 0.6474388804646675 "Theoretical m/z 154.077698, Mass diff 0 (1.87 ppm), SMILES C=1C=C2C=CC=C3C2=C(C1)CC3, Annotation [C12H10]+, Rule of HR False" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C16H10 +INCHIKEY: GVEPBJHOBDJJJI-UHFFFAOYSA-N +SMILES: C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Fluoranthene +RETENTION_TIME: None +RETENTION_INDEX: 2102.7 +PRECURSOR_MZ: 202.07756 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 201.07028400000002 +NUM PEAKS: 4 +200.06207 0.24171329687810797 +201.06982 0.13619007851249254 "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9" +202.07756 1.0 "Theoretical m/z 202.077698, Mass diff 0 (0.69 ppm), SMILES C1=CC=C2C(=C1)C3=CC=CC4=CC=CC2=C43, Annotation [C16H10]+, Rule of HR False" +203.08084 0.16991400002073 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C16H10 +INCHIKEY: BBEAQIROQSPTKN-UHFFFAOYSA-N +SMILES: C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Pyrene +RETENTION_TIME: None +RETENTION_INDEX: 2154.5 +PRECURSOR_MZ: 202.07759 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 201.070314 +NUM PEAKS: 4 +200.06209 0.24586618300447716 +201.06982 0.1593118347095168 "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9" +202.07759 1.0 "Theoretical m/z 202.077698, Mass diff 0 (0.54 ppm), SMILES C=1C=C2C=CC3=CC=CC=4C=CC(C1)=C2C34, Annotation [C16H10]+, Rule of HR False" +203.08086 0.1674850452279656 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C18H14 +INCHIKEY: XJKSTNDFUHDPQJ-UHFFFAOYSA-N +SMILES: C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: para-Terphenyl +RETENTION_TIME: None +RETENTION_INDEX: 2207.5 +PRECURSOR_MZ: 230.10886 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 229.101584 +NUM PEAKS: 4 +228.09344 0.16129127823859243 +229.10123 0.10012953564818355 +230.10886 1.0 "Theoretical m/z 230.108994, Mass diff 0 (0.58 ppm), SMILES C=1C=CC(=CC1)C=2C=CC(=CC2)C=3C=CC=CC3, Annotation [C18H14]+, Rule of HR False" +231.11214 0.19770625648125417 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C16H10S +INCHIKEY: YEUHHUCOSQOCIX-UHFFFAOYSA-N +SMILES: S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Benzo[b]naphtho[2,1-d]thiophene +RETENTION_TIME: None +RETENTION_INDEX: 2419.3 +PRECURSOR_MZ: 234.04965 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 233.04237400000002 +NUM PEAKS: 4 +189.06969 0.1029349456483978 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9" +232.03409 0.17475480813114683 +234.04965 1.0 "Theoretical m/z 234.049775, Mass diff 0 (0.53 ppm), SMILES S1C=2C=CC=CC2C=3C=CC=4C=CC=CC4C13, Annotation [C16H10S]+, Rule of HR False" +235.05304 0.1647495902683453 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C17H12 +INCHIKEY: HAPOJKSPCGLOOD-UHFFFAOYSA-N +SMILES: C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: 2,3-Benzofluorene +RETENTION_TIME: None +RETENTION_INDEX: 2257.5 +PRECURSOR_MZ: 216.09326 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 215.085984 +NUM PEAKS: 4 +213.0699 0.22244694695658634 "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9" +215.0855 1.0 "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11" +216.09326 0.6974772806686899 "Theoretical m/z 216.093354, Mass diff 0 (0.44 ppm), SMILES C=1C=CC=2C=C3C(=CC2C1)C=4C=CC=CC4C3, Annotation [C17H12]+, Rule of HR False" +217.09671 0.12220702861686526 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C20H12 +INCHIKEY: FTOVXSOBNPWTSH-UHFFFAOYSA-N +SMILES: C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Benzofluoranthene +RETENTION_TIME: None +RETENTION_INDEX: 2770.0 +PRECURSOR_MZ: 252.09328 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 251.086004 +NUM PEAKS: 3 +250.07774 0.16408889585996975 +252.09328 1.0 "Theoretical m/z 252.093354, Mass diff 0 (0.29 ppm), SMILES C=1C=CC2=C(C1)C=C3C4=CC=CC=C4C5=CC=CC2=C53, Annotation [C20H12]+, Rule of HR False" +253.0966 0.21782901689787487 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C20H12 +INCHIKEY: HAXBIWFMXWRORI-UHFFFAOYSA-N +SMILES: C1=CC2=CC3=C(C=C2C=C1)C1=C2C3=CC=CC2=CC=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Benzo(k)fluoranthene +RETENTION_TIME: None +RETENTION_INDEX: 2777.2 +PRECURSOR_MZ: 252.09329 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 251.086014 +NUM PEAKS: 3 +250.07776 0.2373279132072469 +252.09329 1.0 "Theoretical m/z 252.093354, Mass diff 0 (0.25 ppm), SMILES C=1C=CC=2C=C3C4=CC=CC5=CC=CC(C3=CC2C1)=C54, Annotation [C20H12]+, Rule of HR False" +253.09663 0.22118424891906946 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C22H12 +INCHIKEY: SXQBHARYMNFBPS-UHFFFAOYSA-N +SMILES: C1=CC2=C(C=C1)C1=C3C2=CC2=C4C(C=CC(C=C1)=C34)=CC=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Indeno[1,2,3-cd]pyrene +RETENTION_TIME: None +RETENTION_INDEX: 3177.0 +PRECURSOR_MZ: 276.09332 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 275.086044 +NUM PEAKS: 3 +274.07782 0.1848049460710129 +276.09332 1.0 "Theoretical m/z 276.093354, Mass diff 0 (0.12 ppm), SMILES C1=CC=C2C(=C1)C3=CC=C4C=CC5=CC=CC=6C=C2C3=C4C56, Annotation [C22H12]+, Rule of HR False" +277.09662 0.23443844640251768 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C22H14 +INCHIKEY: LHRCREOYAASXPZ-UHFFFAOYSA-N +SMILES: C1=CC2=CC=C3C=C4C(C=CC5=CC=CC=C45)=CC3=C2C=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Dibenzanthracene +RETENTION_TIME: None +RETENTION_INDEX: 3190.5 +PRECURSOR_MZ: 278.10898 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 277.101704 +NUM PEAKS: 3 +276.09341 0.14738610147244272 +278.10898 1.0 "Theoretical m/z 278.10901, Mass diff 0 (0.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=C4C(C=CC=5C=CC=CC54)=CC32, Annotation [C22H14]+, Rule of HR False" +279.11237 0.23543160277239075 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H9Cl5O +INCHIKEY: UOAMTSKGCBMZTC-UHFFFAOYSA-N +SMILES: C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)(C(Cl)(Cl)Cl)O)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Dicofol +RETENTION_TIME: None +RETENTION_INDEX: 2379.7 +PRECURSOR_MZ: 360.62118 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 359.613904 +NUM PEAKS: 7 +75.02293 0.12994231777661247 "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True" +138.99445 0.4297087286075225 "Theoretical m/z 138.994516, Mass diff 0 (0.47 ppm), SMILES *C(*)(O)C1=CC=C(Cl)C=C1, Annotation [C7H7ClO-3H]+, Rule of HR True" +140.9915 0.24845306764551653 +163.05411 0.1322972779711112 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" +199.03062 0.14037278924536398 "Theoretical m/z 199.030908, Mass diff 0 (1.45 ppm), SMILES *C1=CC=C(C=C1)C(*)(*)C2=CC=C(Cl)C=C2, Annotation [C13H11Cl-3H]+, Rule of HR True" +251.00234 1.0 "Theoretical m/z 251.002491, Mass diff 0 (0.6 ppm), SMILES *C(O)(C1=CC=C(Cl)C=C1)C2=CC=C(Cl)C=C2, Annotation [C13H10Cl2O-H]+, Rule of HR True" +252.99939 0.6253229727797112 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C13H10O +INCHIKEY: RWCCWEUUXYIKHB-UHFFFAOYSA-N +SMILES: O=C(C1=CC=CC=C1)C1=CC=CC=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Benzophenone +RETENTION_TIME: None +RETENTION_INDEX: 1659.6 +PRECURSOR_MZ: 182.07237 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 181.06509400000002 +NUM PEAKS: 5 +77.03854 0.5977960128191091 "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +95.04913 0.15671766719607563 "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +105.03347 1.0 "Theoretical m/z 105.033489, Mass diff 0 (0.18 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True" +181.06461 0.5904672143379225 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" +182.07237 0.6576681937374738 "Theoretical m/z 182.072617, Mass diff 0 (1.36 ppm), SMILES O=C(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C13H10O]+, Rule of HR False" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H12O +INCHIKEY: WXPWZZHELZEVPO-UHFFFAOYSA-N +SMILES: CC1=CC=C(C=C1)C(=O)C1=CC=CC=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: 4-Methylbenzophenone +RETENTION_TIME: None +RETENTION_INDEX: 1786.6 +PRECURSOR_MZ: 196.08788 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 195.08060400000002 +NUM PEAKS: 6 +77.03848 0.13951122747024472 "Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +91.05412 0.3212464408280555 "Theoretical m/z 91.054226, Mass diff 0 (1.16 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" +105.03339 0.15718655223648126 "Theoretical m/z 105.033489, Mass diff 0 (0.94 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True" +119.04899 1.0 "Theoretical m/z 119.049144, Mass diff 0 (1.3 ppm), SMILES *C(=O)C1=CC=C(C=C1)C, Annotation [C8H8O-H]+, Rule of HR True" +181.06439 0.596836383968807 "Theoretical m/z 181.064792, Mass diff 0 (2.22 ppm), SMILES *C1=CC=C(C=C1)C(=O)C=2C=CC=CC2, Annotation [C13H10O-H]+, Rule of HR True" +196.08788 0.1726476214143585 "Theoretical m/z 196.088273, Mass diff 0 (2 ppm), SMILES O=C(C=1C=CC=CC1)C2=CC=C(C=C2)C, Annotation [C14H12O]+, Rule of HR False" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C6H3Br3O +INCHIKEY: BSWWXRFVMJHFBN-UHFFFAOYSA-N +SMILES: OC1=C(Br)C=C(Br)C=C1Br +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: 2,4,6-Tribromophenol +RETENTION_TIME: None +RETENTION_INDEX: 1677.9 +PRECURSOR_MZ: 327.77258 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 326.765304 +NUM PEAKS: 13 +91.05424 0.12901407531457712 +93.0699 0.39657558528477704 +107.0855 0.13358718047226248 +140.93335 0.3495021204196636 "Theoretical m/z 140.933987, Mass diff 0 (0 ppm), Formula C5H2Br" +142.93132 0.33903574676003734 +220.85945 0.10965662403082953 "Theoretical m/z 220.860149, Mass diff 0 (0 ppm), Formula C5H3Br2" +222.85744 0.1729354647790803 +249.84448 0.16940514033039683 +251.84236 0.10406595476734717 +327.77258 0.32630136214157196 "Theoretical m/z 327.772858, Mass diff 0 (0.85 ppm), SMILES BrC=1C=C(Br)C(O)=C(Br)C1, Annotation [C6H3Br3O]+, Rule of HR False" +329.77054 1.0 +331.76843 0.9368398256197722 +333.76639 0.3088559227125945 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C6H4Cl2N2O2 +INCHIKEY: BIXZHMJUSMUDOQ-UHFFFAOYSA-N +SMILES: NC1=C(Cl)C=C(C=C1Cl)[N+]([O-])=O +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: 2,6-Dichloro-4-nitroaniline +RETENTION_TIME: None +RETENTION_INDEX: 1755.7 +PRECURSOR_MZ: 205.96413 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 204.95685400000002 +NUM PEAKS: 17 +72.98383 0.1138224732877912 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" +81.0698 0.15770056051847958 +96.98386 0.368135838150289 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" +113.13227 0.10627955859169733 +123.9947 0.6418374496409178 "Theoretical m/z 123.994851, Mass diff 0 (1.22 ppm), SMILES *C=1C=C(*)C(N)=C(Cl)C1, Annotation [C6H6ClN-3H]+, Rule of HR True" +125.99171 0.23429015589420213 +132.96051 0.1574597127342792 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" +134.95746 0.11198327202662463 +147.97133 0.22133911368015413 "Theoretical m/z 147.972079, Mass diff 0 (0 ppm), Formula C5H4Cl2N" +149.96834 0.158116570327553 +159.97116 0.23778244876510773 "Theoretical m/z 159.971531, Mass diff 0 (2.32 ppm), SMILES *C=1C=C(Cl)C(N)=C(Cl)C1, Annotation [C6H5Cl2N-H]+, Rule of HR True" +161.96817 0.12724426344368542 +169.10082 0.1908937642319145 +175.9661 1.0 "Theoretical m/z 175.966447, Mass diff 0 (1.97 ppm), SMILES *C1=C(Cl)C=C(C=C1Cl)[N+](*)=O, Annotation [C6H4Cl2NO]+, Rule of HR False" +177.96314 0.5540265370467683 +205.96413 0.5544425468558416 "Theoretical m/z 205.964432, Mass diff 0 (1.47 ppm), SMILES O=[N+]([O-])C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C6H4Cl2N2O2]+, Rule of HR False" +207.96118 0.35856761254160097 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C15H12 +INCHIKEY: DOWJXOHBNXRUOD-UHFFFAOYSA-N +SMILES: CC1=C2C=CC3=CC=CC=C3C2=CC=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: 1-Methylphenanthrene +RETENTION_TIME: None +RETENTION_INDEX: 1967.3 +PRECURSOR_MZ: 192.09314 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 191.08586400000002 +NUM PEAKS: 6 +165.06982 0.19283412821144894 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +189.06987 0.4226930634367428 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9" +190.07762 0.24139300375152878 +191.0854 0.8124474980164376 "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11" +192.09314 1.0 "Theoretical m/z 192.093354, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC3=C2C=CC=C3C, Annotation [C15H12]+, Rule of HR False" +193.09648 0.15084141884356528 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H7Cl3O2 +INCHIKEY: XEFQLINVKFYRCS-UHFFFAOYSA-N +SMILES: OC1=C(OC2=CC=C(Cl)C=C2Cl)C=CC(Cl)=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Triclosan +RETENTION_TIME: None +RETENTION_INDEX: 2122.8 +PRECURSOR_MZ: 287.95074 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 286.943464 +NUM PEAKS: 24 +73.04685 0.15816850513503233 +74.01516 0.1252852795739825 "Theoretical m/z 74.015103, Mass diff 0 (0.78 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-4H]+, Rule of HR False" +75.02615 0.14224039558767593 +79.0543 0.12675922403955878 "Theoretical m/z 79.054228, Mass diff 0 (0.91 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6+H]+, Rule of HR True" +85.99185 0.16914225941422595 +87.04412 0.12811905667554202 "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2" +108.98403 0.1194370483073412 "Theoretical m/z 108.983957, Mass diff 0 (0.67 ppm), SMILES *C1=CC=C(Cl)C=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True" +113.98679 0.16752567516165842 +114.99461 0.2743723849372385 "Theoretical m/z 114.995067, Mass diff 0 (0 ppm), Formula C5H4ClO" +145.96848 0.44968619246861924 +147.96553 0.3611449220235831 +155.04933 0.1308672499049068 "Theoretical m/z 155.04969, Mass diff 0 (0 ppm), Formula C11H7O" +189.01002 0.12139596804868771 "Theoretical m/z 189.010717, Mass diff 0 (0 ppm), Formula C11H6ClO" +218.01298 0.7255135032331685 +219.01636 0.12110117915557246 +220.01001 0.299201217192849 +251.97409 0.16856219094712818 +252.98207 0.26340813997717766 "Theoretical m/z 252.981769, Mass diff 0 (1.19 ppm), SMILES *C1=CC(Cl)=CC=C1OC2=CC=C(Cl)C=C2O, Annotation [C12H8Cl2O2-H]+, Rule of HR True" +253.97113 0.12531380753138074 +254.97897 0.18220806390262456 +287.95074 1.0 "Theoretical m/z 287.950623, Mass diff 0 (0.41 ppm), SMILES ClC1=CC=C(OC2=CC=C(Cl)C=C2O)C(Cl)=C1, Annotation [C12H7Cl3O2]+, Rule of HR False" +289.94778 0.9450076074553062 +290.95123 0.14381894256371244 +291.94488 0.24106124001521492 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C13H11N3O +INCHIKEY: MCPKSFINULVDNX-UHFFFAOYSA-N +SMILES: CC1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Drometrizole +RETENTION_TIME: None +RETENTION_INDEX: 2085.6 +PRECURSOR_MZ: 225.0898 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 224.082524 +NUM PEAKS: 7 +154.06519 0.12029637550824271 "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N" +167.07303 0.10978550169456537 +168.08078 0.21080630178661167 "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N" +196.07574 0.12338601742449751 "Theoretical m/z 196.076239, Mass diff 0 (0 ppm), Formula C13H10NO" +224.08197 0.10177629029774606 "Theoretical m/z 224.082387, Mass diff 0 (0 ppm), Formula C13H10N3O" +225.0898 1.0 "Theoretical m/z 225.089661, Mass diff 0 (0.62 ppm), SMILES OC1=CC=C(C=C1N2N=C3C=CC=CC3=N2)C, Annotation [C13H11N3O]+, Rule of HR False" +226.09306 0.15135353726774808 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C18H22O +INCHIKEY: HEOCBCNFKCOKBX-SDNWHVSQSA-N +SMILES: CC1=CC=C(C=C1)C=C2C3CCC(C2=O)(C3(C)C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Enzacamene +RETENTION_TIME: None +RETENTION_INDEX: 2079.0 +PRECURSOR_MZ: 254.16666 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 253.15938400000002 +NUM PEAKS: 47 +77.03863 0.10750379130130198 "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True" +79.0543 0.12754096794608988 "Theoretical m/z 79.054228, Mass diff 0 (0.91 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True" +91.05433 0.26903710897851796 "Theoretical m/z 91.054226, Mass diff 0 (1.15 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" +93.07002 0.14613526089327436 "Theoretical m/z 93.069877, Mass diff 0 (1.54 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-5H]+, Rule of HR True" +95.08562 0.1446684949827451 "Theoretical m/z 95.085527, Mass diff 0 (0.98 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-3H]+, Rule of HR True" +105.06999 0.4102984082505085 "Theoretical m/z 105.069873, Mass diff 0 (1.11 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10-H]+, Rule of HR True" +106.0778 0.1765154259193657 "Theoretical m/z 106.077698, Mass diff 0 (0.96 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10]+, Rule of HR False" +108.09341 0.11665266903631291 "Theoretical m/z 108.09335, Mass diff 0 (0.56 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-4H]+, Rule of HR False" +115.05432 0.5723412131368093 "Theoretical m/z 115.054223, Mass diff 0 (0.84 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-3H]+, Rule of HR True" +116.06212 0.13786405448328842 "Theoretical m/z 116.062048, Mass diff 0 (0.62 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-2H]+, Rule of HR False" +117.06991 0.10415630112286205 "Theoretical m/z 117.069873, Mass diff 0 (0.31 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-H]+, Rule of HR True" +119.08562 0.138090935506084 "Theoretical m/z 119.085524, Mass diff 0 (0.81 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10+H]+, Rule of HR True" +128.06213 1.0 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.06993 0.39532227056159025 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +141.06995 0.4838994081191563 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +142.07779 0.2048178384209081 +143.0856 0.4794692576214112 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" +144.08899 0.10577233086417788 +145.06488 0.1487065791516242 "Theoretical m/z 145.064792, Mass diff 0 (0.6 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O-H]+, Rule of HR True" +148.0883 0.1420135889791548 +149.09615 0.2396460656044389 "Theoretical m/z 149.096088, Mass diff 0 (0.42 ppm), SMILES *C=C1C(=O)C2(*)CCC1C2(C)C, Annotation [C10H14O-H]+, Rule of HR True" +152.06206 0.15114853542329232 +153.0699 0.23051509952912236 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.07773 0.16321701368848837 +155.08554 0.9447285985519418 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" +156.08894 0.1968252578283904 +157.06482 0.42341969406885244 "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O" +165.06993 0.23625877173778922 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +167.08554 0.1359455167115785 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11" +168.09334 0.17194198214406547 +169.10121 0.7571218749129295 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13" +170.10907 0.39231510191734364 +171.08046 0.3553573774145912 "Theoretical m/z 171.08099, Mass diff 0 (0 ppm), Formula C12H11O" +172.0883 0.19704815848236498 +181.10112 0.15646829835252535 "Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13" +183.11685 0.5642292214796623 "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15" +184.12019 0.15269888907906207 +196.12472 0.12664140459254955 +197.09608 0.16433549732718233 "Theoretical m/z 197.09664, Mass diff 0 (0 ppm), Formula C14H13O" +198.14032 0.13762125198520894 +211.11182 0.14884390187594781 "Theoretical m/z 211.111749, Mass diff 0 (0.34 ppm), SMILES *C1C(=CC2=CC=C(C=C2)C)C(=O)C(*)(*)C1(C)C, Annotation [C15H18O-3H]+, Rule of HR True" +211.14821 0.559430886865977 "Theoretical m/z 211.148132, Mass diff 0 (0.37 ppm), SMILES CC1=C(C)C2=C([CH+]CCC=C(C)\C=C/2)C=C1, Annotation [C16H19]+, Rule of HR True" +212.11972 0.17141458327528628 +226.17166 0.20477604454828785 +239.14314 0.5064223250926431 "Theoretical m/z 239.143039, Mass diff 0 (0.42 ppm), SMILES *C12C(=O)C(=CC3=CC=C(C=C3)C)C(CC1)C2(C)C, Annotation [C17H20O-H]+, Rule of HR True" +254.16666 0.7362627521066102 "Theoretical m/z 254.16652, Mass diff 0 (0.55 ppm), SMILES O=C1C(=CC2=CC=C(C=C2)C)C3CCC1(C)C3(C)C, Annotation [C18H22O]+, Rule of HR False" +255.16995 0.14387640158737108 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C20H24ClN3O +INCHIKEY: UWSMKYBKUPAEJQ-UHFFFAOYSA-N +SMILES: CC(C)(C)C1=CC(N2N=C3C=CC(Cl)=CC3=N2)=C(O)C(=C1)C(C)(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol +RETENTION_TIME: None +RETENTION_INDEX: 2652.8 +PRECURSOR_MZ: 357.16022 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 356.152944 +NUM PEAKS: 5 +286.07428 0.15667368831992712 "Theoretical m/z 286.074176, Mass diff 0 (0.36 ppm), SMILES *C=1C=C(C=C(C1O)N2N=C3C=CC(Cl)=CC3=N2)C(*)(C)C, Annotation [C15H14ClN3O-H]+, Rule of HR True" +342.13669 1.0 "Theoretical m/z 342.136768, Mass diff 0 (0.23 ppm), SMILES *C(C=1C=C(C(O)=C(C1)C(C)(C)C)N2N=C3C=CC(Cl)=CC3=N2)(C)C, Annotation [C19H22ClN3O-H]+, Rule of HR True" +343.14023 0.1996039136905972 +344.13367 0.3198490480102153 +357.16022 0.159671581823949 "Theoretical m/z 357.160249, Mass diff 0 (0.08 ppm), SMILES ClC=1C=CC2=NN(N=C2C1)C3=CC(=CC(=C3O)C(C)(C)C)C(C)(C)C, Annotation [C20H24ClN3O]+, Rule of HR False" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C20H25N3O +INCHIKEY: IYAZLDLPUNDVAG-UHFFFAOYSA-N +SMILES: CC(C)(C)CC(C)(C)C1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Octrizole +RETENTION_TIME: None +RETENTION_INDEX: 2571.9 +PRECURSOR_MZ: 323.19928 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 322.192004 +NUM PEAKS: 2 +252.11322 1.0 "Theoretical m/z 252.113132, Mass diff 0 (0.35 ppm), SMILES *C(C1=CC=C(O)C(=C1)N2N=C3C=CC=CC3=N2)(C)C, Annotation [C15H15N3O-H]+, Rule of HR True" +253.11659 0.1670269056972615 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H4Cl4O +INCHIKEY: PDMFRPIFZAKMLH-UHFFFAOYSA-N +SMILES: ClC1=CC2=C(C3=C(O2)C=CC(Cl)=C3Cl)C(Cl)=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: 1,2,7,9-Tetrachlorodibenzofuran +RETENTION_TIME: None +RETENTION_INDEX: 2336.9 +PRECURSOR_MZ: 303.90103 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 302.893754 +NUM PEAKS: 8 +170.99954 0.19919000508114892 "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl" +240.93722 0.29709477837223897 "Theoretical m/z 240.937858, Mass diff 0 (0 ppm), Formula C11H4Cl3" +242.93437 0.2828107720357474 +303.90103 0.7789640433989897 "Theoretical m/z 303.901093, Mass diff 0 (0.21 ppm), SMILES ClC=1C=C(Cl)C2=C(OC3=CC=C(Cl)C(Cl)=C32)C1, Annotation [C12H4Cl4O]+, Rule of HR False" +304.90427 0.10288131033864363 +305.8981 1.0 +306.90143 0.12576441402397107 +307.89508 0.46875093403473117 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H3Cl7 +INCHIKEY: PYZHTHZEHQHHEN-UHFFFAOYSA-N +SMILES: C1=CC(=C(C=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: 2,2',3,4,5,5',6-Heptachlorobiphenyl +RETENTION_TIME: None +RETENTION_INDEX: 2425.2 +PRECURSOR_MZ: 391.80484 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 390.797564 +NUM PEAKS: 21 +125.96446 0.11282658898725292 +126.96298 0.1199426027777634 +160.93324 0.13390558087955035 +161.93175 0.23494918241727158 +162.93025 0.12158276979540167 +251.92938 0.35280837640712015 +253.92644 0.3996574793168213 +255.92352 0.1306959585663802 +321.86697 0.491777606459947 +323.86395 1.0 +325.86102 0.6214128891947315 +327.85797 0.19367768217322992 +356.83582 0.224406237118825 "Theoretical m/z 356.836048, Mass diff 0 (0.64 ppm), SMILES *C1=CC(=C(Cl)C=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True" +358.83295 0.47524141154394733 +360.82993 0.37889927718822597 +362.827 0.10215084362533826 +391.80484 0.3062645411757807 "Theoretical m/z 391.804902, Mass diff 0 (0.16 ppm), SMILES ClC1=CC(Cl)=C(C=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H3Cl7]+, Rule of HR False" +393.80176 0.7375525810640907 +395.7988 0.7633709830136646 +397.79581 0.39858128139988513 +399.79297 0.12039964195723148 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H7Cl3 +INCHIKEY: IHIDFKLAWYPTKB-UHFFFAOYSA-N +SMILES: C1=CC(=C(C(=C1)Cl)C2=CC=C(C=C2)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: 2,4,6-Trichlorobiphenyl +RETENTION_TIME: None +RETENTION_INDEX: 1796.7 +PRECURSOR_MZ: 255.96082 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 254.95354400000002 +NUM PEAKS: 11 +150.04637 0.22973341862993868 +151.05412 0.1124176398547218 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" +186.02303 0.7829112525582804 +187.02635 0.10474341635793466 +188.02004 0.25713584178008586 +220.99202 0.10210375606350011 "Theoretical m/z 220.991932, Mass diff 0 (0.4 ppm), SMILES *C1=CC=CC(Cl)=C1C=2C=CC(Cl)=CC2, Annotation [C12H8Cl2-H]+, Rule of HR True" +255.96082 1.0 "Theoretical m/z 255.960786, Mass diff 0 (0.13 ppm), SMILES ClC=1C=CC(=CC1)C=2C(Cl)=CC=CC2Cl, Annotation [C12H7Cl3]+, Rule of HR False" +256.9642 0.14152387093300553 +257.95782 0.9481686568268648 +258.96121 0.12526467156016707 +259.9549 0.30203451651377566 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H2Cl8 +INCHIKEY: HHXNVASVVVNNDG-UHFFFAOYSA-N +SMILES: C1=CC(=C(C(=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: 2,2',3,3',4,5',6,6'-Octachlorobiphenyl +RETENTION_TIME: None +RETENTION_INDEX: 2473.0 +PRECURSOR_MZ: 425.76611 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 424.75883400000004 +NUM PEAKS: 32 +143.94353 0.19917683692724733 +155.08545 0.17406773422757627 +165.06982 0.11842331263254445 +167.08545 0.10563069247352032 +169.10109 0.4058375056230976 +177.91374 0.15695306977314818 +179.9108 0.2274249426005877 +181.10103 0.10125548434588039 +183.11674 0.29783547254467807 +190.1676 0.4896651847005007 +197.13242 0.11088573281376884 +199.14803 0.18079266689645906 +214.87974 0.10051352756632334 +225.16374 0.2224999853945516 +226.16644 0.15015978360567625 +281.22656 0.11646851941648312 +285.89044 0.19120109365597743 +287.88751 0.2607399704385724 +289.88458 0.12792737002611454 +309.2576 0.2491695342030391 +337.289 0.11788583213081807 +355.82809 0.28559376989992347 +357.82507 0.5160099083362057 +359.82217 0.3801103003464412 +361.81924 0.10720983355630985 +365.3201 0.16967091003627993 +425.76611 0.10762696516308444 "Theoretical m/z 425.765931, Mass diff 0 (0.42 ppm), SMILES ClC1=CC=C(Cl)C(=C1Cl)C=2C(Cl)=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H2Cl8]+, Rule of HR False" +427.76276 0.8192248596416407 +428.76608 0.11426543357734169 +429.75974 1.0 +431.75684 0.6385268360509204 +433.7536 0.14203798585024158 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C10Cl12 +INCHIKEY: GVYLCNUFSHDAAW-UHFFFAOYSA-N +SMILES: C12(C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Mirex +RETENTION_TIME: None +RETENTION_INDEX: 2586.7 +PRECURSOR_MZ: 512.64551 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 511.63823399999995 +NUM PEAKS: 10 +234.84367 0.43369352460900384 +236.84068 0.6650499295086983 +238.83771 0.44043433768188295 +240.83473 0.13064329351758183 +269.81265 0.5226724328502642 +271.80963 1.0 +273.80661 0.7510671782837015 +275.80356 0.33307352323284967 +331.80939 0.1291652453726816 +333.80643 0.10356789930065016 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C6H6Cl6 +INCHIKEY: JLYXXMFPNIAWKQ-CDRYSYESSA-N +SMILES: Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: beta-Hexachlorocyclohexane +RETENTION_TIME: None +RETENTION_INDEX: 1775.6 +PRECURSOR_MZ: 271.0274 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 270.020124 +NUM PEAKS: 15 +82.94498 0.12358550079761353 "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2" +84.98396 0.16178388108625344 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" +86.99962 0.10403278897407038 "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl" +108.96066 0.32232231081818785 "Theoretical m/z 108.960634, Mass diff 0 (0.24 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True" +110.95768 0.2529851482736695 +145.96838 0.1612639644827754 +146.9762 0.10685685304298619 "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2" +147.96541 0.10292187634679262 +172.96669 0.1162758131348273 +180.93718 1.0 "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3" +182.93419 0.970081435279627 +184.93121 0.31443599291954033 +216.91392 0.3749595571839558 "Theoretical m/z 216.913995, Mass diff 0 (0.35 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True" +218.91092 0.48447220719713485 +220.90796 0.24157583949292516 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C6H6Cl6 +INCHIKEY: JLYXXMFPNIAWKQ-SHFUYGGZSA-N +SMILES: Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H]1Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: alpha-1,2,3,4,5,6-Hexachlorocyclohexane +RETENTION_TIME: None +RETENTION_INDEX: 1732.4 +PRECURSOR_MZ: 281.05096 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 280.043684 +NUM PEAKS: 12 +84.98394 0.11674729921669122 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" +108.96063 0.16541309679560318 "Theoretical m/z 108.960634, Mass diff 0 (0.03 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True" +110.95766 0.14710256941891034 +145.96834 0.14364803519859948 +147.96538 0.10023135935718985 +172.96664 0.10793759803436878 +180.93713 1.0 "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3" +182.93413 0.9569332500243296 +184.93117 0.30277119313032647 +216.91385 0.2545604316360098 "Theoretical m/z 216.913995, Mass diff 0 (0.67 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True" +218.91086 0.3215038755594743 +220.9079 0.16083102367457688 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C6H6Cl6 +INCHIKEY: JLYXXMFPNIAWKQ-GNIYUCBRSA-N +SMILES: Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Lindane +RETENTION_TIME: None +RETENTION_INDEX: 1798.0 +PRECURSOR_MZ: 281.05078 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 280.043504 +NUM PEAKS: 13 +84.98393 0.12743808552662747 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" +108.96062 0.204934009242788 "Theoretical m/z 108.960634, Mass diff 0 (0.12 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True" +110.95764 0.1805441408131234 +145.96832 0.1555417745473629 +146.97615 0.10705343847465693 "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2" +147.96536 0.10372616589365341 +172.96664 0.10761468791065139 +180.93712 1.0 "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3" +182.93411 0.9626849076540578 +184.93114 0.3142059273939285 +216.91383 0.2599034801934369 "Theoretical m/z 216.913995, Mass diff 0 (0.76 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True" +218.91086 0.340640567260198 +220.9079 0.16171462447585847 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C6H6Cl6 +INCHIKEY: JLYXXMFPNIAWKQ-GPIVLXJGSA-N +SMILES: Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: delta-Hexachlorocyclohexane +RETENTION_TIME: None +RETENTION_INDEX: 1842.6 +PRECURSOR_MZ: 281.05093 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 280.043654 +NUM PEAKS: 11 +84.98393 0.13729176478711852 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" +108.96062 0.21056893250811184 "Theoretical m/z 108.960634, Mass diff 0 (0.12 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True" +110.95763 0.1600108917772944 +145.96832 0.14426211140229678 +147.96533 0.10273773160498025 +180.93712 1.0 "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3" +182.93413 0.9922244956853058 +184.93115 0.3100645363861578 +216.91385 0.308632580354543 "Theoretical m/z 216.913995, Mass diff 0 (0.67 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True" +218.91084 0.3884841603462439 +220.9079 0.1853256752152787 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C6H6Cl6 +INCHIKEY: JLYXXMFPNIAWKQ-DCLYFUHFSA-N +SMILES: Cl[C@H]1[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: epsilon-Hexachlorocyclohexane +RETENTION_TIME: None +RETENTION_INDEX: 1865.9 +PRECURSOR_MZ: 281.05087 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 280.043594 +NUM PEAKS: 12 +84.98395 0.11514677109813332 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" +108.96065 0.15902631880748616 "Theoretical m/z 108.960634, Mass diff 0 (0.15 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True" +110.95767 0.13881215139284905 +145.96837 0.17433819772737866 +147.96539 0.1158377700799888 +172.96669 0.12468671727985782 +180.93716 1.0 "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3" +182.93417 0.9604029329413964 +184.9312 0.3096467440121301 +216.9139 0.19383878522112022 "Theoretical m/z 216.913995, Mass diff 0 (0.44 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True" +218.91093 0.24660810379845877 +220.90796 0.1192696278694617 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C6HCl5 +INCHIKEY: CEOCDNVZRAIOQZ-UHFFFAOYSA-N +SMILES: ClC1=CC(Cl)=C(Cl)C(Cl)=C1Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Pentachlorobenzene +RETENTION_TIME: None +RETENTION_INDEX: 1554.6 +PRECURSOR_MZ: 247.85138 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 246.84410400000002 +NUM PEAKS: 7 +107.97605 0.12669927202096 +214.87953 0.12106185804651452 +242.88576 0.10591030358100334 +247.85138 0.624426461427925 "Theoretical m/z 247.851548, Mass diff 0 (0.68 ppm), SMILES ClC=1C=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6HCl5]+, Rule of HR False" +249.84834 1.0 +251.84531 0.6362565602567671 +253.84238 0.2065958379626832 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C6Cl6 +INCHIKEY: CKAPSXZOOQJIBF-UHFFFAOYSA-N +SMILES: ClC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Hexachlorobenzene +RETENTION_TIME: None +RETENTION_INDEX: 1744.5 +PRECURSOR_MZ: 281.81253 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 280.805254 +NUM PEAKS: 13 +141.9371 0.2369626242602266 +143.93411 0.14496105624974515 +176.90585 0.10266443391796096 "Theoretical m/z 176.906558, Mass diff 0 (0 ppm), Formula C6Cl3" +178.90289 0.10278381055486786 +211.87474 0.1600980795817937 +213.87176 0.19777157033881917 +246.84361 0.17558165690825692 "Theoretical m/z 246.843723, Mass diff 0 (0.46 ppm), SMILES *C=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6HCl5-H]+, Rule of HR True" +248.84064 0.2867803035784051 +250.83769 0.1798511968576649 +281.81253 0.5143492690729664 "Theoretical m/z 281.812562, Mass diff 0 (0.11 ppm), SMILES ClC=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6Cl6]+, Rule of HR False" +283.80948 1.0 +285.80646 0.7967881436308124 +287.8035 0.34329247999536966 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H8Cl4 +INCHIKEY: ZDYJWDIWLRZXDB-UHFFFAOYSA-N +SMILES: ClC(Cl)=C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: 2,4'-Dichlorodiphenyldichloroethylene +RETENTION_TIME: None +RETENTION_INDEX: 2107.7 +PRECURSOR_MZ: 315.93729 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 314.930014 +NUM PEAKS: 8 +176.0619 0.256180944368024 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" +210.02303 0.11865352352312271 +245.99974 1.0 +247.00301 0.15529878980233494 +247.99667 0.6509146315878063 +249.99373 0.10951290221335282 +315.93729 0.1631848677457494 "Theoretical m/z 315.93747, Mass diff 0 (0.57 ppm), SMILES ClC(Cl)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H8Cl4]+, Rule of HR False" +317.9343 0.2064044831477943 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H10Cl4 +INCHIKEY: JWBOIMRXGHLCPP-UHFFFAOYSA-N +SMILES: ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: 2,4'-Dichlorodiphenyldichloroethane +RETENTION_TIME: None +RETENTION_INDEX: 2185.6 +PRECURSOR_MZ: 301.05832 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 300.051044 +NUM PEAKS: 9 +165.06973 0.584350598804732 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +176.0619 0.1298604133102326 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" +199.03073 0.2838833840803587 "Theoretical m/z 199.030908, Mass diff 0 (0.89 ppm), SMILES *C1=CC=C(C=C1)C(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True" +200.0386 0.19955104110719868 +201.02777 0.12001706628696929 "Theoretical m/z 201.023781, Mass diff -0.005 (0 ppm), Formula C10H11Cl2" +212.03862 0.12325646716197533 +235.00748 1.0 "Theoretical m/z 235.007587, Mass diff 0 (0.46 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True" +236.01079 0.11034039904287411 +237.00444 0.6310846305365071 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H9Cl5 +INCHIKEY: CVUGPAFCQJIYDT-UHFFFAOYSA-N +SMILES: ClC1=CC=C(C=C1)C(C1=CC=CC=C1Cl)C(Cl)(Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: 2,4'-Dichlorodiphenyltrichloroethane +RETENTION_TIME: None +RETENTION_INDEX: 2336.2 +PRECURSOR_MZ: 321.92813 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 320.920854 +NUM PEAKS: 11 +165.06979 0.5551509838832829 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +176.06195 0.14979188815851882 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" +199.03081 0.17841016698884507 "Theoretical m/z 199.030908, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1)C(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True" +200.03867 0.15635927820898882 +212.0387 0.18236225921782026 +235.00755 1.0 "Theoretical m/z 235.007587, Mass diff 0 (0.16 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True" +236.01086 0.13846487141545197 +237.00452 0.6377077382407667 +239.00159 0.1082383923418258 +245.9997 0.16072943195798148 +247.99672 0.10828610184921679 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H4Cl4O2 +INCHIKEY: QIKHBBZEUNSCAF-UHFFFAOYSA-N +SMILES: ClC1=CC2=C(OC3=C(Cl)C(Cl)=CC=C3O2)C(Cl)=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: 1,2,7,9-Tetrachlorodibenzo-p-dioxin +RETENTION_TIME: None +RETENTION_INDEX: 2339.3 +PRECURSOR_MZ: 319.89587 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 318.888594 +NUM PEAKS: 11 +121.0647 0.11712516374895796 +193.96837 0.2691090071851058 +195.96542 0.19488607042197612 +256.93222 0.26022686673812073 "Theoretical m/z 256.932773, Mass diff 0 (0 ppm), Formula C11H4Cl3O" +258.92932 0.2220386249057203 +260.9263 0.15915902504862847 "Theoretical m/z 260.927687, Mass diff 0.001 (0 ppm), Formula C10H4Cl3O2" +284.92712 0.11099202095986661 "Theoretical m/z 284.927143, Mass diff 0 (0.08 ppm), SMILES *C=1C(Cl)=CC=C2OC=3C=C(Cl)C=C(Cl)C3OC12, Annotation [C12H5Cl3O2-H]+, Rule of HR True" +286.92426 0.10528561787940137 +319.89587 0.34044400778055656 "Theoretical m/z 319.895997, Mass diff 0 (0.4 ppm), SMILES ClC=1C=C(Cl)C=2OC3=C(Cl)C(Cl)=CC=C3OC2C1, Annotation [C12H4Cl4O2]+, Rule of HR False" +321.89291 1.0 +323.88989 0.38846711126989797 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H7Cl3 +INCHIKEY: BZTYNSQSZHARAZ-UHFFFAOYSA-N +SMILES: C1=CC(=CC=C1C2=C(C=C(C=C2)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: 2,4,4'-Trichlorobiphenyl +RETENTION_TIME: None +RETENTION_INDEX: 1905.2 +PRECURSOR_MZ: 255.96072 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 254.95344400000002 +NUM PEAKS: 9 +150.04633 0.19675424064870714 +151.05411 0.10741867997880139 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" +186.02295 0.6615747380748548 +188.01996 0.21788215870051034 +255.96072 1.0 "Theoretical m/z 255.960786, Mass diff 0 (0.26 ppm), SMILES ClC=1C=CC(=CC1)C2=CC=C(Cl)C=C2Cl, Annotation [C12H7Cl3]+, Rule of HR False" +256.96405 0.12984992347004956 +257.9577 0.9656694610290221 +258.96109 0.11713529679908387 +259.95474 0.3100617428074818 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H5Cl5 +INCHIKEY: LAHWLEDBADHJGA-UHFFFAOYSA-N +SMILES: C1=CC(=C(C=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: 2,2',4,5,5'-Pentachlorobiphenyl +RETENTION_TIME: None +RETENTION_INDEX: 2135.0 +PRECURSOR_MZ: 323.88284 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 322.875564 +NUM PEAKS: 14 +126.97234 0.1139760053801036 +127.97086 0.1285862154467484 +184.00738 0.2651781445777974 +253.94518 0.8670228279793929 +255.94218 0.825204831033351 +257.93924 0.26642082185720606 +288.91412 0.2570604940561985 "Theoretical m/z 288.91399, Mass diff 0 (0.45 ppm), SMILES *C1=CC(Cl)=C(C=C1Cl)C2=CC(Cl)=CC=C2Cl, Annotation [C12H6Cl4-H]+, Rule of HR True" +290.91113 0.35259211821957104 +292.9082 0.15617864584076604 +323.88284 0.5617695117948425 "Theoretical m/z 323.882844, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(Cl)C(=C1)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H5Cl5]+, Rule of HR False" +325.87982 1.0 +326.88315 0.10120138105975197 +327.8768 0.6270619122201133 +329.87387 0.20061377955846046 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H5Cl5 +INCHIKEY: SXZSFWHOSHAKMN-UHFFFAOYSA-N +SMILES: C1=CC(=CC=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: 2,3',4,4',5-Pentachlorobiphenyl +RETENTION_TIME: None +RETENTION_INDEX: 2262.5 +PRECURSOR_MZ: 323.88257 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 322.875294 +NUM PEAKS: 9 +184.00722 0.1787996380990768 +253.94498 0.47230986265774205 +255.94197 0.4243421250101838 +257.93903 0.1311869406937006 +323.88257 0.6252434469776557 "Theoretical m/z 323.882844, Mass diff 0 (0.85 ppm), SMILES ClC=1C=CC(=CC1)C2=CC(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False" +325.87955 1.0 +326.88287 0.12558926817973268 +327.87649 0.5884716975468778 +329.87357 0.1991025371655954 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H4Cl6 +INCHIKEY: RPUMZMSNLZHIGZ-UHFFFAOYSA-N +SMILES: C1=CC(=C(C(=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: 2,2',3,4,4',5'-Hexachlorobiphenyl +RETENTION_TIME: None +RETENTION_INDEX: 2356.3 +PRECURSOR_MZ: 357.84372 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 356.83644400000003 +NUM PEAKS: 17 +143.95274 0.14435782636369077 +144.95125 0.1882991243292841 +217.96837 0.31862367315063145 +219.96539 0.2029870242125643 +287.9061 0.6930703722038771 +289.90311 0.8783236590668821 +290.90637 0.11433919108504711 +291.90015 0.3660049117831417 +322.87479 0.14695576433353946 "Theoretical m/z 322.875019, Mass diff 0 (0.71 ppm), SMILES *C=1C=C(Cl)C(=CC1Cl)C=2C=CC(Cl)=C(Cl)C2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True" +324.87183 0.23626033538665936 +326.86887 0.14854607954961016 +357.84372 0.5304308720621329 "Theoretical m/z 357.843873, Mass diff 0 (0.43 ppm), SMILES ClC=1C=CC(=C(Cl)C1Cl)C2=CC(Cl)=C(Cl)C=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False" +359.84067 1.0 +360.84402 0.12931632161480763 +361.83768 0.7826022174954016 +362.8411 0.10219905959239332 +363.83466 0.329890068176227 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H4Cl6 +INCHIKEY: MVWHGTYKUMDIHL-UHFFFAOYSA-N +SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: 2,2',4,4',5,5'-Hexachlorobiphenyl +RETENTION_TIME: None +RETENTION_INDEX: 2293.5 +PRECURSOR_MZ: 367.8283 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 366.821024 +NUM PEAKS: 20 +108.98398 0.11944395091132891 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" +143.95279 0.170697498347331 +144.95128 0.20731272018913255 +145.9498 0.1502604254202101 +217.96841 0.365750055622516 +219.96542 0.22967257145692577 +287.90616 0.7727412056400431 +288.90942 0.10509454227071119 +289.90314 0.9974253577848313 +290.90637 0.12727472080698266 +291.90021 0.4722331599831612 +293.89728 0.10716337973611718 +322.87488 0.22668296126271914 "Theoretical m/z 322.875019, Mass diff 0 (0.43 ppm), SMILES *C=1C=C(C(Cl)=CC1Cl)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True" +324.87186 0.3732330847527079 +326.8689 0.23192468311172362 +357.84375 0.5179800783357102 "Theoretical m/z 357.843873, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(=CC1Cl)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H4Cl6]+, Rule of HR False" +359.84073 1.0 +360.84415 0.1242162827512577 +361.83774 0.771675974434451 +363.83472 0.3284025373471181 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H3Cl7 +INCHIKEY: WBHQEUPUMONIKF-UHFFFAOYSA-N +SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: 2,2',3,4,4',5,5'-Heptachlorobiphenyl +RETENTION_TIME: None +RETENTION_INDEX: 2504.8 +PRECURSOR_MZ: 391.80481 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 390.797534 +NUM PEAKS: 23 +125.96443 0.10519364740534816 +126.96295 0.1039246591209955 +160.93321 0.14225803382314006 +161.93175 0.23561916699761715 +162.93027 0.11483723441223193 +251.92937 0.3757637716772571 +253.92639 0.3709422367288854 +255.92346 0.10128636318506751 +321.86694 0.6255620987225311 +323.86392 1.0 +324.8671 0.12798475972994441 +325.86096 0.5885220164813344 +327.85797 0.1862573843328038 +356.83578 0.16020175569234843 "Theoretical m/z 356.836048, Mass diff 0 (0.75 ppm), SMILES *C=1C=C(C(Cl)=CC1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True" +358.83282 0.267397136450887 +360.82986 0.2275734503243315 +391.80481 0.4156872600608949 "Theoretical m/z 391.804902, Mass diff 0 (0.23 ppm), SMILES ClC=1C=C(Cl)C(=CC1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H3Cl7]+, Rule of HR False" +393.80167 0.8739450953137411 +394.80502 0.12031911900979614 +395.79871 0.784703261517077 +396.80212 0.11182765339555202 +397.79572 0.4226051595181361 +399.79269 0.11401968328038126 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H6Cl4 +INCHIKEY: HCWZEPKLWVAEOV-UHFFFAOYSA-N +SMILES: C1=CC(=C(C=C1Cl)C2=C(C=CC(=C2)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: 2,2',5,5'-Tetrachlorobiphenyl +RETENTION_TIME: None +RETENTION_INDEX: 1967.4 +PRECURSOR_MZ: 289.92169 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 288.914414 +NUM PEAKS: 14 +109.99176 0.11956254866316096 +150.04626 0.23743404372439317 +184.00725 0.11146855820268203 +219.98395 1.0 +220.98724 0.1299549538186953 +221.98093 0.6463700995601327 +223.97798 0.10699687266493904 +254.95282 0.4269302843638292 "Theoretical m/z 254.952961, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(Cl)C(=C1)C=2C=C(Cl)C=CC2Cl, Annotation [C12H7Cl3-H]+, Rule of HR True" +256.94983 0.41247469795907615 +258.94696 0.12808340158087655 +289.92169 0.6797940185442729 "Theoretical m/z 289.921815, Mass diff 0 (0.43 ppm), SMILES ClC1=CC=C(Cl)C(=C1)C=2C=C(Cl)C=CC2Cl, Annotation [C12H6Cl4]+, Rule of HR False" +291.91867 0.872578333324925 +292.92203 0.11318539732402363 +293.91571 0.41955968983383474 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H6Cl4 +INCHIKEY: CKUBKYSLNCKBOI-UHFFFAOYSA-N +SMILES: C1=CC(=CC(=C1)Cl)C2=C(C=C(C=C2Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: 2,3',4,6-Tetrachlorobiphenyl +RETENTION_TIME: None +RETENTION_INDEX: 1958.0 +PRECURSOR_MZ: 289.92172 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 288.914444 +NUM PEAKS: 10 +149.02322 0.186950241809456 +150.04628 0.17970502020472892 +219.98398 0.6878177968060808 +220.98724 0.10715940930064821 +221.98097 0.4227938932709468 +289.92172 0.8007852565584458 "Theoretical m/z 289.921815, Mass diff 0 (0.33 ppm), SMILES ClC=1C=CC=C(C1)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H6Cl4]+, Rule of HR False" +290.92511 0.11325929556235725 +291.9187 1.0 +292.92203 0.14498303172651028 +293.91571 0.4723283060392258 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H6Cl4 +INCHIKEY: HDULUCZRGGWTMZ-UHFFFAOYSA-N +SMILES: C1=CC(=C(C(=C1)Cl)C2=CC(=CC(=C2)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: 2,3',5',6-Tetrachlorobiphenyl +RETENTION_TIME: None +RETENTION_INDEX: 1964.7 +PRECURSOR_MZ: 289.92172 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 288.914444 +NUM PEAKS: 10 +150.04626 0.18666041219279686 +219.98396 0.7420163556850798 +220.98727 0.10269741878905546 +221.98094 0.48662445791189646 +254.9529 0.1141148796956125 "Theoretical m/z 254.952961, Mass diff 0 (0.24 ppm), SMILES *C1=CC=CC(Cl)=C1C=2C=C(Cl)C=C(Cl)C2, Annotation [C12H7Cl3-H]+, Rule of HR True" +256.94998 0.11130339958627042 +289.92172 0.7911178382696651 "Theoretical m/z 289.921815, Mass diff 0 (0.33 ppm), SMILES ClC=1C=C(Cl)C=C(C1)C=2C(Cl)=CC=CC2Cl, Annotation [C12H6Cl4]+, Rule of HR False" +291.9187 1.0 +292.92203 0.13254535673106965 +293.91568 0.4014158193858514 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H5Cl5 +INCHIKEY: SUOAMBOBSWRMNQ-UHFFFAOYSA-N +SMILES: ClC1=CC(Cl)=C(C=C1)C1=C(Cl)C(Cl)=CC(Cl)=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: 2,2',3,4',5-Pentachlorobiphenyl +RETENTION_TIME: None +RETENTION_INDEX: 2134.2 +PRECURSOR_MZ: 323.88272 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 322.875444 +NUM PEAKS: 19 +108.98399 0.10010905345871565 "Theoretical m/z 108.983957, Mass diff 0 (0.31 ppm), SMILES *C1=CC=C(*)C(Cl)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True" +126.97229 0.144272806202161 +127.9708 0.14053400754928005 +184.00729 0.3294525483551339 +186.00435 0.10871169991761895 +217.96838 0.10513255513723739 +253.94508 1.0 +254.94836 0.13549704571376575 +255.94206 0.9678750919777395 +256.9454 0.12237433538074367 +257.93912 0.3051480788358078 +288.914 0.4082757165290239 "Theoretical m/z 288.91399, Mass diff 0 (0.04 ppm), SMILES *C1=C(Cl)C=C(Cl)C=C1C=2C=CC(Cl)=CC2Cl, Annotation [C12H6Cl4-H]+, Rule of HR True" +290.91101 0.5182461418930295 +292.90805 0.24761612065216854 +323.88272 0.611410470123654 "Theoretical m/z 323.882844, Mass diff 0 (0.38 ppm), SMILES ClC=1C=CC(=C(Cl)C1)C2=CC(Cl)=CC(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False" +325.87967 0.971118588277785 +326.883 0.12489663961157653 +327.87665 0.6057319947617469 +329.87372 0.19973815019105043 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H5Cl5 +INCHIKEY: BQENMISTWGTJIJ-UHFFFAOYSA-N +SMILES: ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: 2,3,3',4,5-Pentachlorobiphenyl +RETENTION_TIME: None +RETENTION_INDEX: 2258.7 +PRECURSOR_MZ: 323.88266 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 322.875384 +NUM PEAKS: 8 +184.00726 0.2184289123482352 +253.94501 0.5555143003416603 +255.94203 0.5326602426570348 +257.93909 0.16377894634762327 +323.88266 0.6293139761323833 "Theoretical m/z 323.882844, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=C(C1)C2=CC(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False" +325.87961 1.0 +327.87656 0.6337241179947721 +329.87363 0.20111698346967805 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H5Cl5 +INCHIKEY: MXVAYAXIPRGORY-UHFFFAOYSA-N +SMILES: ClC1=CC(=CC(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: 3,3',4,5,5'-Pentachlorobiphenyl +RETENTION_TIME: None +RETENTION_INDEX: 2316.2 +PRECURSOR_MZ: 323.88278 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 322.87550400000003 +NUM PEAKS: 9 +184.00734 0.17586729353059583 +253.9451 0.46088696200599566 +255.94211 0.44144316841605397 +257.93915 0.13953787833547612 +323.88278 0.627164070596918 "Theoretical m/z 323.882844, Mass diff 0 (0.2 ppm), SMILES ClC=1C=C(Cl)C=C(C1)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H5Cl5]+, Rule of HR False" +325.87973 1.0 +326.88306 0.127401931547596 +327.87665 0.6277911537364534 +329.87369 0.20088246943049248 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H4Cl6 +INCHIKEY: PITHIPNORFGJPI-UHFFFAOYSA-N +SMILES: ClC1=CC(Cl)=C(C(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: 2,3',4,4',5',6-Hexachlorobiphenyl +RETENTION_TIME: None +RETENTION_INDEX: 2305.4 +PRECURSOR_MZ: 357.84381 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 356.83653400000003 +NUM PEAKS: 13 +143.95281 0.12186479809128566 +144.95129 0.15084134008401126 +145.94981 0.11475556872011321 +217.96841 0.2681144200349916 +219.96544 0.16696852719929164 +287.90616 0.5579816661635268 +289.90314 0.7099100408384966 +291.90018 0.3437775651435183 +357.84381 0.523764169746294 "Theoretical m/z 357.843873, Mass diff 0 (0.18 ppm), SMILES ClC1=CC(Cl)=C(C(Cl)=C1)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H4Cl6]+, Rule of HR False" +359.84076 1.0 +360.84412 0.1268884227519468 +361.83771 0.785287662262603 +363.83475 0.3267529677769785 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H4Cl6 +INCHIKEY: JHJMZCXLJXRCHK-UHFFFAOYSA-N +SMILES: ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: 2,3,3',4,5,6-Hexachlorobiphenyl +RETENTION_TIME: None +RETENTION_INDEX: 2357.8 +PRECURSOR_MZ: 357.84369 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 356.836414 +NUM PEAKS: 15 +143.95274 0.15132014320375844 +144.95126 0.12949638913900952 +217.96834 0.35604153693235996 +219.96535 0.22503870916652924 +287.90607 0.6502192352411409 +288.90939 0.1014972467115987 +289.90305 0.8121455160810562 +290.9064 0.11906080693812211 +291.90012 0.3805620953764327 +357.84369 0.5513754220069388 "Theoretical m/z 357.843873, Mass diff 0 (0.51 ppm), SMILES ClC=1C=CC=C(C1)C2=C(Cl)C(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False" +359.84064 1.0 +360.84399 0.14428620619443422 +361.83758 0.783697090151979 +362.841 0.10949574069734469 +363.8346 0.31273539429709135 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H4Cl6 +INCHIKEY: HAZQOLYHFUUJJN-UHFFFAOYSA-N +SMILES: ClC1=CC=C(Cl)C(=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: 2,3,3',4',5',6-Hexachlorobiphenyl +RETENTION_TIME: None +RETENTION_INDEX: 2356.1 +PRECURSOR_MZ: 357.84381 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 356.83653400000003 +NUM PEAKS: 14 +143.95281 0.11765425970710866 +144.95131 0.15066335395025868 +145.9498 0.10964891075316306 +217.9684 0.2721105823389672 +219.96542 0.17258976047659536 +287.90616 0.548282176898278 +289.90314 0.7180832290813438 +291.90018 0.3425441019963851 +357.84381 0.5181126563536642 "Theoretical m/z 357.843873, Mass diff 0 (0.18 ppm), SMILES ClC1=CC=C(Cl)C(=C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H4Cl6]+, Rule of HR False" +359.84076 1.0 +360.84412 0.12112084102657891 +361.83771 0.7953391578255142 +362.8411 0.10102257339307637 +363.83472 0.3337230947178776 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H4Cl6 +INCHIKEY: ZAGRQXMWMRUYRB-UHFFFAOYSA-N +SMILES: ClC1=CC=C(C=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: 2,3,3',4',5,6-Hexachlorobiphenyl +RETENTION_TIME: None +RETENTION_INDEX: 2360.8 +PRECURSOR_MZ: 357.84372 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 356.83644400000003 +NUM PEAKS: 11 +143.95276 0.10194138585975374 +144.95126 0.11834447359393176 +217.96837 0.2343739216884521 +219.96538 0.18259496392875968 +287.9061 0.5451058033039716 +289.90308 0.6357453589470978 +291.90015 0.27893575588576824 +357.84372 0.4677077884474014 "Theoretical m/z 357.843873, Mass diff 0 (0.43 ppm), SMILES ClC=1C=CC(=CC1Cl)C2=C(Cl)C(Cl)=CC(Cl)=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False" +359.8407 1.0 +361.83765 0.7728497029986188 +363.83469 0.3310555226054107 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H3Cl7 +INCHIKEY: SSTJUBQGYXNFFP-UHFFFAOYSA-N +SMILES: ClC1=CC(=CC(Cl)=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: 2,3,3',4',5,5',6-Heptachlorobiphenyl +RETENTION_TIME: None +RETENTION_INDEX: 2504.6 +PRECURSOR_MZ: 391.8049 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 390.797624 +NUM PEAKS: 14 +160.93323 0.11466256087968972 +161.93172 0.1511312870266689 +162.93024 0.11911991420769333 +251.92937 0.3115512336518687 +253.92639 0.30397417964981344 +321.86694 0.4805559537785768 +323.86392 0.8262286041228353 +325.86093 0.5315069749300312 +327.858 0.16546971051123657 +391.8049 0.3772814681212785 "Theoretical m/z 391.804902, Mass diff 0 (0 ppm), SMILES ClC=1C=C(Cl)C(Cl)=C(C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H3Cl7]+, Rule of HR False" +393.8017 1.0 +395.79868 0.9570116096002315 +397.79565 0.5034961290569777 +399.79269 0.15857337571287303 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C19H24O3 +INCHIKEY: SMKRKQBMYOFFMU-UHFFFAOYSA-N +SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: cis-Prallethrin +RETENTION_TIME: None +RETENTION_INDEX: 2097.0 +PRECURSOR_MZ: 286.00912 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 285.001844 +NUM PEAKS: 10 +77.03854 0.2490465293668955 "Theoretical m/z 77.038575, Mass diff 0 (0.46 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-3H]+, Rule of HR True" +79.05421 0.4322654462242563 "Theoretical m/z 79.054226, Mass diff 0 (0.2 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-H]+, Rule of HR True" +81.06987 0.8927383676582761 "Theoretical m/z 81.069878, Mass diff 0 (-0.09 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +91.05422 0.17621662852784134 "Theoretical m/z 91.054223, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-3H]+, Rule of HR True" +93.06988 0.1086651411136537 "Theoretical m/z 93.069873, Mass diff 0 (0.07 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-H]+, Rule of HR True" +95.08552 0.21961098398169338 "Theoretical m/z 95.085524, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10+H]+, Rule of HR True" +103.05421 0.19533943554538521 "Theoretical m/z 103.054229, Mass diff 0 (0.18 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-5H]+, Rule of HR True" +105.06987 0.26085430968726164 "Theoretical m/z 105.069879, Mass diff 0 (0.08 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-3H]+, Rule of HR True" +123.11674 1.0 "Theoretical m/z 123.116825, Mass diff 0 (0.69 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" +124.12013 0.10585812356979404 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C19H24O3 +INCHIKEY: SMKRKQBMYOFFMU-UHFFFAOYSA-N +SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: trans-Prallethrin +RETENTION_TIME: None +RETENTION_INDEX: 2102.2 +PRECURSOR_MZ: 299.06155 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 298.054274 +NUM PEAKS: 9 +77.03857 0.25578856152512996 "Theoretical m/z 77.038575, Mass diff 0 (0.07 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-3H]+, Rule of HR True" +79.05423 0.49189774696707106 "Theoretical m/z 79.054226, Mass diff 0 (0.06 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-H]+, Rule of HR True" +81.06989 0.8716031195840555 "Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +91.05425 0.18207105719237435 "Theoretical m/z 91.054223, Mass diff 0 (0.29 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-3H]+, Rule of HR True" +95.08554 0.2644887348353553 "Theoretical m/z 95.085524, Mass diff 0 (0.17 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10+H]+, Rule of HR True" +103.05423 0.19050259965337954 "Theoretical m/z 103.054229, Mass diff 0 (0.01 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-5H]+, Rule of HR True" +105.0699 0.22903812824956674 "Theoretical m/z 105.069879, Mass diff 0 (0.2 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-3H]+, Rule of HR True" +123.11678 1.0 "Theoretical m/z 123.116825, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" +124.12021 0.12684575389948008 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C22H26O3 +INCHIKEY: VEMKTZHHVJILDY-WOJBJXKFSA-N +SMILES: CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: cis-Resmethrin +RETENTION_TIME: None +RETENTION_INDEX: 2394.5 +PRECURSOR_MZ: 338.18805 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 337.180774 +NUM PEAKS: 15 +71.08552 0.11941837275072957 "Theoretical m/z 71.085524, Mass diff 0 (0.05 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10+H]+, Rule of HR True" +79.05422 0.13118162048878323 "Theoretical m/z 79.054228, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +81.06989 0.5417009385809738 "Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +83.0855 0.13361539588286328 "Theoretical m/z 83.085529, Mass diff 0 (0.35 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True" +85.10119 0.1362745208504693 "Theoretical m/z 85.101179, Mass diff 0 (0.13 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12+H]+, Rule of HR True" +91.05424 0.20537233383285822 "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True" +95.08553 0.15193631621052156 "Theoretical m/z 95.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True" +115.05422 0.270211039875607 "Theoretical m/z 115.054223, Mass diff 0 (0.03 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-3H]+, Rule of HR True" +123.11678 0.47303128978828407 "Theoretical m/z 123.116825, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" +128.06203 1.0 "Theoretical m/z 128.062054, Mass diff 0 (0.19 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-4H]+, Rule of HR False" +129.06982 0.1748938040134759 "Theoretical m/z 129.069879, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-3H]+, Rule of HR True" +141.06978 0.21640882919629076 "Theoretical m/z 141.069879, Mass diff 0 (0.7 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-3H]+, Rule of HR True" +143.08548 0.7566393618100078 "Theoretical m/z 143.085529, Mass diff 0 (0.34 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-H]+, Rule of HR True" +171.08034 0.22246509898480016 "Theoretical m/z 171.080448, Mass diff 0 (0.63 ppm), SMILES *CC1=COC(=C1)CC=2C=CC=CC2, Annotation [C12H12O-H]+, Rule of HR True" +172.08814 0.12959853973476354 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C22H26O3 +INCHIKEY: VEMKTZHHVJILDY-VQTJNVASSA-N +SMILES: CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: trans-Resmethrin +RETENTION_TIME: None +RETENTION_INDEX: 2407.6 +PRECURSOR_MZ: 326.96612 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 325.958844 +NUM PEAKS: 12 +79.05426 0.14477662959164891 "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +81.06992 0.5882551953231137 "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +91.05428 0.2173998404810111 "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True" +95.08557 0.12247026548517438 "Theoretical m/z 95.085527, Mass diff 0 (0.45 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True" +115.05426 0.2763622658708247 "Theoretical m/z 115.054223, Mass diff 0 (0.32 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-3H]+, Rule of HR True" +123.11682 0.5740352168844715 "Theoretical m/z 123.116825, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" +128.06206 1.0 "Theoretical m/z 128.062054, Mass diff 0 (0.05 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-4H]+, Rule of HR False" +129.06545 0.1784929837939225 +141.06987 0.21189205297432795 "Theoretical m/z 141.069879, Mass diff 0 (0.06 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-3H]+, Rule of HR True" +143.08553 0.6698412698412698 "Theoretical m/z 143.085529, Mass diff 0 (0.01 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-H]+, Rule of HR True" +171.08035 0.19726012989403383 "Theoretical m/z 171.080448, Mass diff 0 (0.57 ppm), SMILES *CC1=COC(=C1)CC=2C=CC=CC2, Annotation [C12H12O-H]+, Rule of HR True" +172.08826 0.1101943151639452 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C19H25NO4 +INCHIKEY: CXBMCYHAMVGWJQ-HUUCEWRRSA-N +SMILES: CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: cis-Tetramethrin +RETENTION_TIME: None +RETENTION_INDEX: 2448.8 +PRECURSOR_MZ: 327.03519 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 326.027914 +NUM PEAKS: 3 +135.04404 0.11607213506261824 "Theoretical m/z 135.044061, Mass diff 0 (0.16 ppm), SMILES *C(=O)C1=C(C(*)=O)CCCC1, Annotation [C8H10O2-3H]+, Rule of HR True" +164.07051 1.0 "Theoretical m/z 164.070606, Mass diff 0 (0.58 ppm), SMILES *CN1C(=O)C2=C(C1=O)CCCC2, Annotation [C9H11NO2-H]+, Rule of HR True" +165.07387 0.10446204421042031 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C19H25NO4 +INCHIKEY: CXBMCYHAMVGWJQ-CABCVRRESA-N +SMILES: CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: trans-Tetramethrin +RETENTION_TIME: None +RETENTION_INDEX: 2468.0 +PRECURSOR_MZ: 327.03525 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 326.02797400000003 +NUM PEAKS: 7 +79.05426 0.15483202084206685 "Theoretical m/z 79.054223, Mass diff 0 (0.46 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-3H]+, Rule of HR True" +81.06992 0.19882971728029697 "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +107.04917 0.18171135304251004 "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +123.11681 0.17848686661427257 "Theoretical m/z 123.116825, Mass diff 0 (0.12 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" +135.04407 0.1242956593195492 "Theoretical m/z 135.044061, Mass diff 0 (0.07 ppm), SMILES *C(=O)C1=C(C(*)=O)CCCC1, Annotation [C8H10O2-3H]+, Rule of HR True" +164.07054 1.0 "Theoretical m/z 164.070606, Mass diff 0 (0.4 ppm), SMILES *CN1C(=O)C2=C(C1=O)CCCC2, Annotation [C9H11NO2-H]+, Rule of HR True" +165.07394 0.1358851419432427 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C23H22ClF3O2 +INCHIKEY: OMFRMAHOUUJSGP-IRHGGOMRSA-N +SMILES: CC1=C(C=CC=C1COC(=O)[C@@H]1[C@H](\C=C(/Cl)C(F)(F)F)C1(C)C)C1=CC=CC=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Bifenthrin +RETENTION_TIME: None +RETENTION_INDEX: 2464.2 +PRECURSOR_MZ: 355.06982 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 354.062544 +NUM PEAKS: 6 +165.06984 0.621564578609167 "Theoretical m/z 165.069879, Mass diff 0 (0.24 ppm), SMILES *C1=C(C=CC=C1C*)C=2C=CC=CC2, Annotation [C13H12-3H]+, Rule of HR True" +166.07752 0.7657504519268457 "Theoretical m/z 166.077704, Mass diff 0 (1.11 ppm), SMILES *C1=CC=CC(C=2C=CC=CC2)=C1C, Annotation [C13H12-2H]+, Rule of HR False" +167.08099 0.1262454620172233 +179.08542 0.10610962100334094 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" +181.10103 1.0 "Theoretical m/z 181.101169, Mass diff 0 (0.77 ppm), SMILES *CC1=CC=CC(C=2C=CC=CC2)=C1C, Annotation [C14H14-H]+, Rule of HR True" +182.10442 0.13922533078281138 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C22H23NO3 +INCHIKEY: XQUXKZZNEFRCAW-UHFFFAOYSA-N +SMILES: CC1(C)C(C(=O)OC(C#N)C2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Fenpropathrin +RETENTION_TIME: None +RETENTION_INDEX: 2481.2 +PRECURSOR_MZ: 349.16678 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 348.159504 +NUM PEAKS: 11 +97.1012 0.3281252992326541 "Theoretical m/z 97.101177, Mass diff 0 (0.24 ppm), SMILES *C1C(C)(C)C1(C)C, Annotation [C7H14-H]+, Rule of HR True" +125.09609 0.17618566686926293 "Theoretical m/z 125.096088, Mass diff 0 (0.02 ppm), SMILES *C(=O)C1C(C)(C)C1(C)C, Annotation [C8H14O-H]+, Rule of HR True" +141.06982 0.11818114927513881 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +152.06195 0.18774978052072278 +153.06973 0.1101055214031353 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +180.08066 0.17173207703495844 "Theoretical m/z 180.08078, Mass diff 0 (-0.67 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" +181.06464 1.0 "Theoretical m/z 181.064798, Mass diff 0 (0.87 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" +182.06801 0.1425798869291145 +209.08347 0.16276643675519417 +210.06744 0.129631365529003 "Theoretical m/z 210.067532, Mass diff 0 (0.44 ppm), SMILES *OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C14H14O2-4H]+, Rule of HR False" +265.0733 0.25570973701796457 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C23H26O3 +INCHIKEY: SBNFWQZLDJGRLK-SFTDATJTSA-N +SMILES: CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: cis-Phenothrin +RETENTION_TIME: None +RETENTION_INDEX: 2517.1 +PRECURSOR_MZ: 344.97644 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 343.96916400000003 +NUM PEAKS: 16 +79.05424 0.18103173233329672 "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +81.06992 0.7301574848451564 "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +89.03856 0.10629573258435193 "Theoretical m/z 89.038575, Mass diff 0 (0.17 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True" +91.05427 0.11011386400129712 "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True" +95.08556 0.14984335200556506 "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True" +115.05421 0.12745759520484537 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +123.1168 0.8356111363909766 "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" +124.12017 0.10623296878023777 +153.06979 0.2483772941477983 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.07768 0.10013441914714451 +155.08546 0.15347842232717726 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" +165.06982 0.2071205535767523 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +168.05693 0.23700135465210545 +181.06467 0.11844575899745284 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" +183.08037 1.0 "Theoretical m/z 183.080448, Mass diff 0 (0.42 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" +184.08824 0.26381718995988346 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C23H26O3 +INCHIKEY: SBNFWQZLDJGRLK-UHFFFAOYSA-N +SMILES: CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: trans-Phenothrin +RETENTION_TIME: None +RETENTION_INDEX: 2532.4 +PRECURSOR_MZ: 344.97592 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 343.968644 +NUM PEAKS: 15 +79.05424 0.2212694825617967 "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +81.0699 0.7819770286326678 "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +91.05425 0.11592502853947767 "Theoretical m/z 91.054226, Mass diff 0 (0.27 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True" +95.08554 0.1661335414579596 "Theoretical m/z 95.085527, Mass diff 0 (0.14 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True" +115.05424 0.10376954080562868 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +123.1168 1.0 "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" +124.12022 0.1092339771218228 +153.06978 0.24717983365561588 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.07761 0.10073270740628568 +155.08539 0.15112876546373738 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" +165.06981 0.20661999394264147 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +168.0569 0.24452042028749155 +181.06467 0.14259837383221116 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" +183.08034 0.9423153088087971 "Theoretical m/z 183.080448, Mass diff 0 (0.59 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" +184.08366 0.260331290916292 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C24H25NO3 +INCHIKEY: FJDPATXIBIBRIM-UHFFFAOYSA-N +SMILES: CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: cis-Cyphenothrin +RETENTION_TIME: None +RETENTION_INDEX: 2652.8 +PRECURSOR_MZ: 375.18237 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 374.175094 +NUM PEAKS: 14 +77.03858 0.11206461383139828 "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +79.05424 0.25956270432987727 "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +81.0699 0.9871316776391426 "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +91.05426 0.1196312613810255 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +93.06992 0.10701137243604822 "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True" +95.08556 0.229211541053622 "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True" +121.10117 0.26194132214149607 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" +123.11679 1.0 "Theoretical m/z 123.116825, Mass diff 0 (0.28 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" +124.12021 0.10449796628177106 +152.06197 0.2242058720145043 +153.06972 0.1266376122905825 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +180.08072 0.11234476215143338 "Theoretical m/z 180.08078, Mass diff 0 (-0.33 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" +181.06468 0.6705297181866475 "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" +209.08353 0.10903319757592415 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C24H25NO3 +INCHIKEY: FJDPATXIBIBRIM-QFMSAKRMSA-N +SMILES: CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: trans-Cyphenothrin +RETENTION_TIME: None +RETENTION_INDEX: 2656.7 +PRECURSOR_MZ: 365.31995 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 364.312674 +NUM PEAKS: 14 +77.03859 0.11065027172558209 "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +79.05425 0.24311649299496435 "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +81.06992 0.9506375579598145 "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +91.05428 0.11884878097422347 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +93.06995 0.10080333549384254 "Theoretical m/z 93.069877, Mass diff 0 (0.79 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True" +95.08556 0.22104190556912798 "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True" +121.10118 0.2527234880590318 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" +123.11681 1.0 "Theoretical m/z 123.116825, Mass diff 0 (0.12 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" +124.12022 0.101638455402104 +152.06198 0.22234132721743033 +153.06979 0.10410018946003889 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +180.08069 0.10850638181183626 "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" +181.06468 0.646750511043526 "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" +209.08356 0.10535286932243107 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C26H23F2NO4 +INCHIKEY: GBIHOLCMZGAKNG-UHFFFAOYSA-N +SMILES: CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Flucythrinate_isomer1 +RETENTION_TIME: None +RETENTION_INDEX: 2833.7 +PRECURSOR_MZ: 451.1593 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 450.152024 +NUM PEAKS: 8 +107.0492 0.28126786850934826 "Theoretical m/z 107.049141, Mass diff 0 (0.55 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +152.06204 0.11462277891057385 +157.04596 1.0 "Theoretical m/z 157.045948, Mass diff 0 (0.08 ppm), SMILES *C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C8H8F2O-H]+, Rule of HR True" +181.06477 0.45840211023723987 "Theoretical m/z 181.064798, Mass diff 0 (0.15 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" +184.03307 0.19032996731074214 +199.0929 0.4239705041481913 "Theoretical m/z 199.092899, Mass diff 0 (0.01 ppm), SMILES *C(C1=CC=C(OC(F)F)C=C1)C(C)C, Annotation [C11H14F2O-H]+, Rule of HR True" +225.04298 0.32955195218521754 +225.07846 0.32934562147349794 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C26H23F2NO4 +INCHIKEY: GBIHOLCMZGAKNG-UHFFFAOYSA-N +SMILES: CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Flucythrinate_isomer2 +RETENTION_TIME: None +RETENTION_INDEX: 2862.3 +PRECURSOR_MZ: 451.15881 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 450.151534 +NUM PEAKS: 7 +107.04916 0.2662992801291935 "Theoretical m/z 107.049141, Mass diff 0 (0.18 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +157.04588 1.0 "Theoretical m/z 157.045948, Mass diff 0 (0.43 ppm), SMILES *C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C8H8F2O-H]+, Rule of HR True" +181.06467 0.33440143061777505 "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" +184.03294 0.1652637245330876 +199.0928 0.3905677764294773 "Theoretical m/z 199.092899, Mass diff 0 (0.5 ppm), SMILES *C(C1=CC=C(OC(F)F)C=C1)C(C)C, Annotation [C11H14F2O-H]+, Rule of HR True" +225.04286 0.23083127286661861 +225.07837 0.2601808344662099 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C25H22ClNO3 +INCHIKEY: NYPJDWWKZLNGGM-RPWUZVMVSA-N +SMILES: CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: cis-Fenvalerate +RETENTION_TIME: None +RETENTION_INDEX: 2945.0 +PRECURSOR_MZ: 419.1279 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 418.120624 +NUM PEAKS: 13 +115.05422 0.13834418866958106 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +125.01525 1.0 "Theoretical m/z 125.015255, Mass diff 0 (0.04 ppm), SMILES *C(*)C1=CC=C(Cl)C=C1, Annotation [C7H7Cl-H]+, Rule of HR True" +126.01859 0.1006623852114002 +127.01228 0.32405119542549976 +141.06985 0.11812908078993653 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +152.00226 0.2683253513372186 +152.06195 0.11785334721816951 +167.06209 0.18376884067864369 "Theoretical m/z 167.062198, Mass diff 0 (0.65 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C(C)C, Annotation [C10H13Cl-H]+, Rule of HR True" +169.06471 0.14544544356965217 "Theoretical m/z 169.064792, Mass diff 0 (0.49 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" +181.06465 0.42773326480149415 "Theoretical m/z 181.064798, Mass diff 0 (0.82 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" +209.08351 0.10335101062154273 +225.04283 0.5379544138341512 "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl" +225.07832 0.5269313173550636 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C25H22ClNO3 +INCHIKEY: NYPJDWWKZLNGGM-UHFFFAOYSA-N +SMILES: CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: trans-Fenvalerate +RETENTION_TIME: None +RETENTION_INDEX: 2965.3 +PRECURSOR_MZ: 419.12869 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 418.121414 +NUM PEAKS: 8 +125.01526 1.0 "Theoretical m/z 125.015255, Mass diff 0 (0.04 ppm), SMILES *C(*)C1=CC=C(Cl)C=C1, Annotation [C7H7Cl-H]+, Rule of HR True" +127.01229 0.2448858925616286 +141.06985 0.12025130391985228 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +167.06207 0.1791068933510823 "Theoretical m/z 167.062198, Mass diff 0 (0.77 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C(C)C, Annotation [C10H13Cl-H]+, Rule of HR True" +169.03462 0.11994080748890966 +181.06467 0.3667458322460453 "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" +225.04283 0.49084531001747367 "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl" +225.07834 0.28912502766391074 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C22H19Br2NO3 +INCHIKEY: OWZREIFADZCYQD-NSHGMRRFSA-N +SMILES: CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Deltamethrin +RETENTION_TIME: None +RETENTION_INDEX: 3045.5 +PRECURSOR_MZ: 489.12466 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 488.117384 +NUM PEAKS: 15 +77.03859 0.17871327345759805 "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +91.05428 0.34011824705510674 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.0621 0.11608069684524078 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" +93.06994 0.2044274946969355 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +147.06555 0.10369183553730198 "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO" +171.98817 0.5830888658211851 +180.08067 0.19115855034526336 "Theoretical m/z 180.08078, Mass diff 0 (-0.61 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" +181.0647 1.0 "Theoretical m/z 181.064798, Mass diff 0 (0.54 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" +182.06799 0.10088233966692242 +191.00095 0.10227016292819426 +207.03229 0.4587263618720946 +229.00143 0.11325991785891591 +252.90463 0.28197635058897863 +254.90257 0.10021663582614974 "Theoretical m/z 254.902014, Mass diff -0.001 (0 ppm), Formula C6H9Br2O" +266.99918 0.15253644446450332 "Theoretical m/z 267.002067, Mass diff 0.002 (0 ppm), Formula C12H12BrO2" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C9H11Cl3NO4P +INCHIKEY: OTMOUPHCTWPNSL-UHFFFAOYSA-N +SMILES: CCOP(=O)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Chlorpyrifos oxon +RETENTION_TIME: None +RETENTION_INDEX: 1968.1 +PRECURSOR_MZ: 307.92197 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 306.914694 +NUM PEAKS: 19 +97.97922 0.13879261662477438 "Theoretical m/z 97.979752, Mass diff 0 (0 ppm), Formula C4HClN" +98.98415 0.24827355840742915 "Theoretical m/z 98.98472, Mass diff 0 (0 ppm), Formula H4O4P" +106.94496 0.15296032598465303 "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2" +108.94201 0.11051071667164945 +109.0049 0.43091834512591676 "Theoretical m/z 109.004909, Mass diff 0 (0.08 ppm), SMILES *OP(*)(=O)OCC, Annotation [C2H7O3P-H]+, Rule of HR True" +168.92459 0.2433996596944632 "Theoretical m/z 168.922426, Mass diff -0.003 (0 ppm), Formula H4Cl2O4P" +170.9216 0.24906342158393405 +196.91951 0.5189364160142913 "Theoretical m/z 196.919648, Mass diff 0 (0.7 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H2Cl3NO]+, Rule of HR False" +198.91653 0.4678573669505007 +200.91356 0.15024009625996096 +241.91696 1.0 "Theoretical m/z 241.917675, Mass diff 0 (0 ppm), Formula C5H3Cl2NO4P" +243.91408 0.6419760605020429 "Theoretical m/z 243.912372, Mass diff -0.002 (0 ppm), Formula C9HCl3NO" +245.9111 0.10030524151727549 +269.94836 0.7031406288639627 "Theoretical m/z 269.948413, Mass diff 0 (0.2 ppm), SMILES *OP(=O)(OC1=NC(Cl)=C(Cl)C=C1*)OCC, Annotation [C7H8Cl2NO4P-H]+, Rule of HR True" +271.94546 0.4550128629587389 "Theoretical m/z 271.941302, Mass diff -0.005 (0 ppm), Formula C4H10Cl3NO4P" +277.89368 0.13607976879892814 "Theoretical m/z 277.893812, Mass diff 0 (0.48 ppm), SMILES *OP(=O)(O*)OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H3Cl3NO4P+H]+, Rule of HR True" +279.89072 0.13491527425599686 "Theoretical m/z 279.888873, Mass diff -0.002 (0 ppm), Formula C8H2Cl3NO2P" +297.97955 0.3228122820032997 "Theoretical m/z 297.979725, Mass diff 0 (0.59 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(=O)(OCC)OCC, Annotation [C9H12Cl2NO4P-H]+, Rule of HR True" +299.97653 0.20004023134870982 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C23H19ClF3NO3 +INCHIKEY: ZXQYGBMAQZUVMI-GCMPRSNUSA-N +SMILES: CC1(C)[C@@H](\C=C(/Cl)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: lambda-Cyhalothrin +RETENTION_TIME: None +RETENTION_INDEX: 2585.3 +PRECURSOR_MZ: 449.1003 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 448.093024 +NUM PEAKS: 8 +141.05103 0.4631929584399054 "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2" +152.062 0.12213888588685952 "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN" +161.05722 0.14425399570109393 "Theoretical m/z 161.05726, Mass diff 0 (0.25 ppm), SMILES *C(=CC1C(*)C1(C)C)C(F)(F)F, Annotation [C8H11F3-3H]+, Rule of HR True" +180.08073 0.15807774055261356 "Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" +181.0647 1.0 "Theoretical m/z 181.064798, Mass diff 0 (0.54 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" +182.06804 0.1305368829328626 +197.03386 0.2771608007012741 "Theoretical m/z 197.033939, Mass diff 0 (0.4 ppm), SMILES *C1C(C=C(Cl)C(F)(F)F)C1(C)C, Annotation [C8H10ClF3-H]+, Rule of HR True" +209.08357 0.1316406690923064 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C17H14ClF7O2 +INCHIKEY: ZFHGXWPMULPQSE-WTKPLQERSA-N +SMILES: CC1=C(F)C(F)=C(COC(=O)C2C(\C=C(/Cl)C(F)(F)F)C2(C)C)C(F)=C1F +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Tefluthrin +RETENTION_TIME: None +RETENTION_INDEX: 1811.8 +PRECURSOR_MZ: 383.08758 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 382.080304 +NUM PEAKS: 5 +127.03537 0.168334265377461 "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2" +141.051 0.2939479080255476 "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2" +161.05719 0.1010266564620506 "Theoretical m/z 161.05726, Mass diff 0 (0.43 ppm), SMILES *C(=CC1C(*)C1(C)C)C(F)(F)F, Annotation [C8H11F3-3H]+, Rule of HR True" +177.03206 1.0 "Theoretical m/z 177.032184, Mass diff 0 (0.7 ppm), SMILES *CC1=C(F)C(F)=C(C(F)=C1F)C, Annotation [C8H6F4-H]+, Rule of HR True" +197.03381 0.1809211974993059 "Theoretical m/z 197.033939, Mass diff 0 (0.65 ppm), SMILES *C1C(C=C(Cl)C(F)(F)F)C1(C)C, Annotation [C8H10ClF3-H]+, Rule of HR True" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C15H12Cl2F4O2 +INCHIKEY: DDVNRFNDOPPVQJ-HQJQHLMTSA-N +SMILES: CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=C(F)C(F)=CC(F)=C1F +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Transfluthrin +RETENTION_TIME: None +RETENTION_INDEX: 1902.5 +PRECURSOR_MZ: 338.04614 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 337.038864 +NUM PEAKS: 6 +91.05428 0.47580434751839906 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +127.03094 0.44154265093458106 "Theoretical m/z 127.030908, Mass diff 0 (0.25 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" +129.02795 0.14968665704040918 "Theoretical m/z 129.028259, Mass diff 0 (0 ppm), Formula C4H8ClF2" +143.01034 0.17482552964667433 "Theoretical m/z 143.010309, Mass diff 0 (0.22 ppm), SMILES *C1=C(F)C=C(F)C(F)=C1C*, Annotation [C7H5F3-3H]+, Rule of HR True" +163.01645 1.0 "Theoretical m/z 163.016544, Mass diff 0 (0.58 ppm), SMILES *CC=1C(F)=C(F)C=C(F)C1F, Annotation [C7H4F4-H]+, Rule of HR True" +165.00458 0.14328053134377622 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C21H20Cl2O3 +INCHIKEY: RLLPVAHGXHCWKJ-HKUYNNGSSA-N +SMILES: CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=CC=CC(OC2=CC=CC=C2)=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: cis-Permethrin +RETENTION_TIME: None +RETENTION_INDEX: 2686.3 +PRECURSOR_MZ: 375.05478 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 374.047504 +NUM PEAKS: 9 +91.05429 0.15175561626672698 "Theoretical m/z 91.054226, Mass diff 0 (0.71 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True" +127.03095 0.19163763551255503 "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" +153.06985 0.14876642246854715 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +155.08548 0.12241669131849583 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" +163.00758 0.10724868185219344 "Theoretical m/z 163.007587, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" +165.06987 0.14995319052673708 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +168.05693 0.15806323629213287 +183.08038 1.0 "Theoretical m/z 183.080448, Mass diff 0 (0.37 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" +184.08372 0.1565472358048967 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C21H20Cl2O3 +INCHIKEY: RLLPVAHGXHCWKJ-MJGOQNOKSA-N +SMILES: CC1([C@@H]([C@H]1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: trans-Permethrin +RETENTION_TIME: None +RETENTION_INDEX: 2701.9 +PRECURSOR_MZ: 375.05478 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 374.047504 +NUM PEAKS: 10 +91.05429 0.19547604416885464 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +127.03095 0.24765841759305812 "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" +129.02797 0.11401085600432005 +153.06985 0.16680399605236207 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +155.08548 0.12323892519970951 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" +163.00758 0.14838509952889037 "Theoretical m/z 163.007587, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" +165.06987 0.16623745414595087 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +168.05696 0.18142608420386197 +183.0804 1.0 "Theoretical m/z 183.080448, Mass diff 0 (0.26 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" +184.08377 0.15932582909707094 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C19H26O3 +INCHIKEY: ZCVAOQKBXKSDMS-UHFFFAOYSA-N +SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: cis-Allethrin +RETENTION_TIME: None +RETENTION_INDEX: 2071.8 +PRECURSOR_MZ: 285.00964 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 284.002364 +NUM PEAKS: 11 +77.03857 0.168145974255276 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +79.05422 0.6805053505601087 "Theoretical m/z 79.054223, Mass diff 0 (0.04 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-3H]+, Rule of HR True" +81.06988 1.0 "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +91.05424 0.26549395750569654 "Theoretical m/z 91.054229, Mass diff 0 (0.12 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-5H]+, Rule of HR True" +93.0699 0.25041456402180784 "Theoretical m/z 93.069879, Mass diff 0 (0.23 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-3H]+, Rule of HR True" +95.08552 0.24526681221144556 "Theoretical m/z 95.085529, Mass diff 0 (0.09 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-H]+, Rule of HR True" +105.06988 0.15652625174474785 "Theoretical m/z 105.069877, Mass diff 0 (0.03 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-5H]+, Rule of HR True" +108.05694 0.11944812283024946 "Theoretical m/z 108.056967, Mass diff 0 (0.25 ppm), SMILES *C(=O)C(=C(*)C)CC=C, Annotation [C7H10O-2H]+, Rule of HR False" +121.06475 0.10535294608878232 "Theoretical m/z 121.06479, Mass diff 0 (0.33 ppm), SMILES *C(=C(C(=O)C*)CC=C)C, Annotation [C8H12O-3H]+, Rule of HR True" +123.11676 0.963381172231965 "Theoretical m/z 123.116825, Mass diff 0 (0.53 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" +136.08823 0.19858511387089461 "Theoretical m/z 136.088273, Mass diff 0 (0.31 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O]+, Rule of HR False" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C19H26O3 +INCHIKEY: ZCVAOQKBXKSDMS-UHFFFAOYSA-N +SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: trans-Allethrin +RETENTION_TIME: None +RETENTION_INDEX: 2075.1 +PRECURSOR_MZ: 301.05789 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 300.050614 +NUM PEAKS: 13 +77.03854 0.18083572381843563 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +79.05421 0.7096404301339183 "Theoretical m/z 79.054223, Mass diff 0 (0.17 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-3H]+, Rule of HR True" +81.06986 0.9422371872555185 "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +91.05421 0.4500184080136219 "Theoretical m/z 91.054229, Mass diff 0 (0.21 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-5H]+, Rule of HR True" +93.06988 0.2500076700056758 "Theoretical m/z 93.069879, Mass diff 0 (0.01 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-3H]+, Rule of HR True" +95.0855 0.24281703968460935 "Theoretical m/z 95.085529, Mass diff 0 (0.3 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-H]+, Rule of HR True" +105.06985 0.1285608001349921 "Theoretical m/z 105.069877, Mass diff 0 (0.25 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-5H]+, Rule of HR True" +107.08549 0.13308610348371658 "Theoretical m/z 107.085527, Mass diff 0 (0.34 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-3H]+, Rule of HR True" +108.05691 0.12214867539001979 "Theoretical m/z 108.056967, Mass diff 0 (0.53 ppm), SMILES *C(=O)C(=C(*)C)CC=C, Annotation [C7H10O-2H]+, Rule of HR False" +121.06473 0.1156138305542346 "Theoretical m/z 121.06479, Mass diff 0 (0.5 ppm), SMILES *C(=C(C(=O)C*)CC=C)C, Annotation [C8H12O-3H]+, Rule of HR True" +123.11674 1.0 "Theoretical m/z 123.116825, Mass diff 0 (0.69 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" +124.12011 0.10184233536332817 +136.08816 0.2136441730966881 "Theoretical m/z 136.088273, Mass diff 0 (0.83 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O]+, Rule of HR False" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C22H19Cl2NO3 +INCHIKEY: KAATUXNTWXVJKI-NSHGMRRFSA-N +SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: cis-Cypermethrin_isomer1 +RETENTION_TIME: None +RETENTION_INDEX: 2809.3 +PRECURSOR_MZ: 415.03662 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 414.02934400000004 +NUM PEAKS: 10 +77.03856 0.12844251489996283 "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +79.05423 0.2176794230367931 "Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +93.06992 0.12353608819352901 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +94.07774 0.18497330476340743 "Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10" +127.03088 0.26016531197035786 "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" +163.00751 0.1320587142515409 "Theoretical m/z 163.007587, Mass diff 0 (0.47 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" +181.06467 1.0 "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" +182.06804 0.11046331122726834 +209.08348 0.17916600925299145 "Theoretical m/z 209.083512, Mass diff 0 (0.15 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False" +285.00958 0.1042717468202385 "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C22H19Cl2NO3 +INCHIKEY: KAATUXNTWXVJKI-UHFFFAOYSA-N +SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: trans-Cypermethrin_isomer1 +RETENTION_TIME: None +RETENTION_INDEX: 2817.3 +PRECURSOR_MZ: 402.05316 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 401.045884 +NUM PEAKS: 13 +77.03857 0.10345761313158014 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +91.05425 0.6526462377584507 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +127.03088 0.8703475665185968 "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" +129.02791 0.28804631641383044 +152.06195 0.22009967312887233 +153.06969 0.12444312635793356 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +163.00752 0.4781473434467819 "Theoretical m/z 163.007587, Mass diff 0 (0.41 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" +165.00453 0.2950414874892816 +180.08063 0.16545352563069365 "Theoretical m/z 180.08078, Mass diff 0 (-0.83 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" +181.06464 1.0 "Theoretical m/z 181.064798, Mass diff 0 (0.87 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" +182.06812 0.1477689594924794 +209.08368 0.20075818628430697 +227.02203 0.12793748831451837 "Theoretical m/z 227.024175, Mass diff 0.002 (0 ppm), Formula C8H13Cl2O3" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C22H19Cl2NO3 +INCHIKEY: KAATUXNTWXVJKI-NSHGMRRFSA-N +SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: cis-Cypermethrin_isomer2 +RETENTION_TIME: None +RETENTION_INDEX: 2831.8 +PRECURSOR_MZ: 415.03766 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 414.030384 +NUM PEAKS: 11 +77.03857 0.1779667495868692 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +91.05426 0.24018042495133585 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +127.03088 0.6830566386149386 "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" +129.02792 0.23427015519603864 +153.06978 0.17265632810524398 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +163.00751 0.39861093958586946 "Theoretical m/z 163.007587, Mass diff 0 (0.47 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" +165.00459 0.2778120828261087 +180.08069 0.1329369630034756 "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" +181.06468 1.0 "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" +207.03229 0.24093317572613987 "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O" +209.08345 0.15510782566762524 "Theoretical m/z 209.083512, Mass diff 0 (0.3 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C22H19Cl2NO3 +INCHIKEY: KAATUXNTWXVJKI-UHFFFAOYSA-N +SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: trans-Cypermethrin_isomer2 +RETENTION_TIME: None +RETENTION_INDEX: 2841.7 +PRECURSOR_MZ: 415.03699 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 414.029714 +NUM PEAKS: 32 +77.03857 0.1638127395021036 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +79.05423 0.11922180239569097 "Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +91.05426 0.755821743441327 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +95.08554 0.12224991290832596 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +105.06989 0.12653750301471178 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.04913 0.3217836374842565 "Theoretical m/z 107.049141, Mass diff 0 (-0.1 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +109.10128 0.15277219497816008 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13" +115.05424 0.20360693517699707 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.04948 0.16113299568561246 "Theoretical m/z 116.049472, Mass diff 0 (0.06 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True" +127.03089 1.0 "Theoretical m/z 127.030908, Mass diff 0 (0.14 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" +128.062 0.11873944850872256 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.02788 0.3515287938473082 +133.06482 0.10603746281855454 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" +141.06982 0.32775946619503177 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +152.06195 0.23750569445561004 +153.06984 0.19398665487579386 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +155.08553 0.10367928826004234 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" +157.04588 0.40600798563657314 +163.00749 0.5632821502264383 "Theoretical m/z 163.007587, Mass diff 0 (0.6 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" +165.00453 0.31369081115845326 +168.0571 0.13203097783851864 "Theoretical m/z 168.056967, Mass diff 0 (0.79 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False" +169.03462 0.2486266312940483 +169.06461 0.2514135648631991 "Theoretical m/z 169.064792, Mass diff 0 (1.08 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" +180.08069 0.17898008950344346 "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" +181.06468 0.9590267170458504 "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" +182.06798 0.15290618216898463 +197.05962 0.15931076989039847 "Theoretical m/z 197.059701, Mass diff 0 (0.41 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True" +199.0928 0.16102580593295282 "Theoretical m/z 199.088968, Mass diff -0.004 (0 ppm), Formula C11H16ClO" +206.05988 0.1633571830533001 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO" +209.08369 0.5056140632955489 "Theoretical m/z 209.083512, Mass diff 0 (0.85 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False" +225.04286 0.3618994024171289 "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2" +225.07803 0.1171851970951577 "Theoretical m/z 225.078431, Mass diff 0 (1.78 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2]+, Rule of HR False" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C22H18Cl2FNO3 +INCHIKEY: QQODLKZGRKWIFG-QSFXBCCZSA-N +SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: cis-Cyfluthrin_isomer1 +RETENTION_TIME: None +RETENTION_INDEX: 2764.2 +PRECURSOR_MZ: 401.0545 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 400.047224 +NUM PEAKS: 10 +91.05431 0.547629697062182 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +127.03095 0.5992138455790653 "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" +129.02802 0.20487899852135613 +163.00761 0.36812443761543684 "Theoretical m/z 163.007587, Mass diff 0 (0.14 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" +165.00465 0.1845884265861218 +199.05534 0.4482869305774078 "Theoretical m/z 199.055368, Mass diff 0 (0.14 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True" +206.06009 1.0 "Theoretical m/z 206.060037, Mass diff 0 (0.26 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True" +207.03238 0.17336967675056172 "Theoretical m/z 207.032629, Mass diff 0 (1.2 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False" +227.0222 0.19764364156830966 "Theoretical m/z 227.026368, Mass diff 0.004 (0 ppm), Formula C14H8ClO" +227.0398 0.12344834481343303 "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C22H18Cl2FNO3 +INCHIKEY: QQODLKZGRKWIFG-ZAAXVRCTSA-N +SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: trans-Cyfluthrin_isomer1 +RETENTION_TIME: None +RETENTION_INDEX: 2779.2 +PRECURSOR_MZ: 401.05386 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 400.046584 +NUM PEAKS: 14 +91.05428 0.6327636337242813 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +127.03091 0.8218831254776553 "Theoretical m/z 127.030908, Mass diff 0 (0.02 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" +128.06203 0.1034852295093866 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.02795 0.2641225871734332 +163.00754 0.44051883509736695 "Theoretical m/z 163.007587, Mass diff 0 (0.29 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" +165.00456 0.27428410405734854 +170.05249 0.10751141035876986 "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N" +199.05527 0.6655366604473629 "Theoretical m/z 199.055368, Mass diff 0 (0.49 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True" +206.06003 1.0 "Theoretical m/z 206.060037, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True" +207.03232 0.12467071134887732 "Theoretical m/z 207.032629, Mass diff 0 (1.49 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False" +207.06331 0.1544977520846053 +226.04178 0.167887044919882 "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN" +227.02212 0.15232028418090915 "Theoretical m/z 227.024175, Mass diff 0.002 (0 ppm), Formula C8H13Cl2O3" +227.03966 0.13108356780250793 "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C22H18Cl2FNO3 +INCHIKEY: QQODLKZGRKWIFG-CVAIRZPRSA-N +SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: cis-Cyfluthrin_isomer2 +RETENTION_TIME: None +RETENTION_INDEX: 2787.2 +PRECURSOR_MZ: 431.08688 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 430.079604 +NUM PEAKS: 7 +77.03859 0.13598754087228657 "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +91.05429 0.33235904135574207 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +163.00755 0.39504587291394494 "Theoretical m/z 163.007587, Mass diff 0 (0.23 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" +206.06004 1.0 "Theoretical m/z 206.060037, Mass diff 0 (0.01 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True" +207.03236 0.24363942339629327 "Theoretical m/z 207.032629, Mass diff 0 (1.3 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False" +226.04187 0.14731737561170036 "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN" +227.03975 0.13536753688654665 "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C22H18Cl2FNO3 +INCHIKEY: QQODLKZGRKWIFG-UHFFFAOYSA-N +SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: trans-Cyfluthrin_Isomer2 +RETENTION_TIME: None +RETENTION_INDEX: 2793.6 +PRECURSOR_MZ: 429.08887 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 428.081594 +NUM PEAKS: 10 +127.03092 0.48260238542693934 "Theoretical m/z 127.030908, Mass diff 0 (0.09 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" +129.02791 0.2632063710622779 +163.00755 0.2655880765867183 "Theoretical m/z 163.007587, Mass diff 0 (0.23 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" +165.00456 0.196993096775394 +170.05254 0.10753958655080662 "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N" +199.05522 0.3751930483970005 "Theoretical m/z 199.055368, Mass diff 0 (0.74 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True" +206.06003 1.0 "Theoretical m/z 206.060037, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True" +207.0323 0.21181363154271254 "Theoretical m/z 207.032629, Mass diff 0 (1.59 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False" +207.06334 0.10978173901717433 +226.04182 0.16675660085964683 "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H2Cl6O2 +INCHIKEY: WCYYQNSQJHPVMG-UHFFFAOYSA-N +SMILES: C1=C2C(=CC(=C1Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin +RETENTION_TIME: None +RETENTION_INDEX: 2796.5 +PRECURSOR_MZ: 389.813293457031 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 388.80601745703103 +NUM PEAKS: 13 +261.88931 0.184873825589 +263.88635 0.2360031742993412 +265.88342 0.11072761640426855 +324.8526 0.25167248887400107 "Theoretical m/z 324.854828, Mass diff 0.002 (0 ppm), Formula C11H2Cl5O" +326.84967 0.4096204000574245 +328.84668 0.25662076693624286 "Theoretical m/z 328.849743, Mass diff 0.003 (0 ppm), Formula C10H2Cl5O2" +354.84448 0.1258583768004977 +387.81625 0.528504091496387 "Theoretical m/z 387.818055, Mass diff 0.002 (4.65 ppm), SMILES O1C3=CC(=C(C=C3(OC2=C1C(=C(C(=C2Cl)Cl)Cl)Cl))Cl)Cl, Annotation [C12H2Cl6O2]+, Rule of HR False" +389.81326 1.0 +390.81659 0.12695881386482907 +391.81024 0.8043642628128439 +392.81351 0.10536101673286437 +393.80704 0.33757158124770703 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12HCl7O2 +INCHIKEY: WCLNVRQZUKYVAI-UHFFFAOYSA-N +SMILES: C1=C2C(=C(C(=C1Cl)Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin +RETENTION_TIME: None +RETENTION_INDEX: 2956.7 +PRECURSOR_MZ: 425.771240234375 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 424.763964234375 +NUM PEAKS: 16 +211.88673 0.11870125249586526 +212.88522 0.10467431002328353 +295.85001 0.16161239215508005 +297.84705 0.26129508763621007 +299.84409 0.17514624976024154 +358.81348 0.2143645873220598 "Theoretical m/z 358.815856, Mass diff 0.002 (0 ppm), Formula C11HCl6O" +360.81058 0.40865046197135146 +362.80759 0.32697649682915814 "Theoretical m/z 362.81077, Mass diff 0.003 (0 ppm), Formula C10HCl6O2" +364.80456 0.1462915077844092 +421.77728 0.44904631217281815 "Theoretical m/z 421.779084, Mass diff 0.002 (4.28 ppm), SMILES O1C3=CC(=C(C(=C3(OC2=C1C(=C(C(=C2Cl)Cl)Cl)Cl))Cl)Cl)Cl, Annotation [C12HCl7O2]+, Rule of HR False" +423.77426 1.0 +424.77759 0.13174457647233725 +425.77124 0.9570348204658515 +426.77435 0.12390183668314844 +427.76782 0.5087323103484505 +429.7648 0.16278225107853617 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C10H12O +INCHIKEY: ZFMSMUAANRJZFM-UHFFFAOYSA-N +SMILES: COC1=CC=C(C=C1)CC=C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Estragole +RETENTION_TIME: None +RETENTION_INDEX: 1202.2 +PRECURSOR_MZ: 148.08815 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 147.08087400000002 +NUM PEAKS: 12 +77.0386 0.2448678043679571 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True" +78.04646 0.13735712824658236 "Theoretical m/z 78.046403, Mass diff 0 (0.73 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False" +91.05427 0.5273310814726836 "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-H]+, Rule of HR True" +103.05427 0.19756825159830083 "Theoretical m/z 103.054223, Mass diff 0 (0.45 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-3H]+, Rule of HR True" +105.06993 0.28634415391833234 "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-H]+, Rule of HR True" +115.05426 0.49127674269906446 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.06207 0.16214757793454446 "Theoretical m/z 116.062048, Mass diff 0 (0.19 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10-2H]+, Rule of HR False" +117.06987 0.5735036306364669 "Theoretical m/z 117.069873, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10-H]+, Rule of HR True" +121.06479 0.37853347038546437 "Theoretical m/z 121.064792, Mass diff 0 (0.02 ppm), SMILES *CC1=CC=C(OC)C=C1, Annotation [C8H10O-H]+, Rule of HR True" +133.06482 0.15498913507873804 "Theoretical m/z 133.064792, Mass diff 0 (0.21 ppm), SMILES *OC1=CC=C(C=C1)CC=C, Annotation [C9H10O-H]+, Rule of HR True" +147.08041 1.0 "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O" +148.08815 0.8900286027438449 "Theoretical m/z 148.088273, Mass diff 0 (0.83 ppm), SMILES O(C1=CC=C(C=C1)CC=C)C, Annotation [C10H12O]+, Rule of HR False" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H12O2 +INCHIKEY: SESFRYSPDFLNCH-UHFFFAOYSA-N +SMILES: C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Benzyl benzoate +RETENTION_TIME: None +RETENTION_INDEX: 1776.6 +PRECURSOR_MZ: 212.08305 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 211.075774 +NUM PEAKS: 5 +77.03856 0.30732997361585906 "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +91.05422 0.5078508892216427 "Theoretical m/z 91.054226, Mass diff 0 (0.06 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True" +105.03348 1.0 "Theoretical m/z 105.033489, Mass diff 0 (0.08 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True" +167.08539 0.21308147171458564 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11" +194.07245 0.418241401060209 "Theoretical m/z 194.073165, Mass diff 0 (0 ppm), Formula C14H10O" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C16H14O2 +INCHIKEY: NGHOLYJTSCBCGC-UHFFFAOYSA-N +SMILES: C1=CC=C(C=C1)COC(=O)C=CC2=CC=CC=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Benzyl cinnamate +RETENTION_TIME: None +RETENTION_INDEX: 2110.2 +PRECURSOR_MZ: 238.0988 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 237.09152400000002 +NUM PEAKS: 11 +77.03857 0.25530284412480553 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +91.05424 0.8788962682936076 "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True" +103.05421 0.5969465451521284 "Theoretical m/z 103.054226, Mass diff 0 (0.15 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-H]+, Rule of HR True" +104.06203 0.13535259199795555 "Theoretical m/z 104.062051, Mass diff 0 (0.2 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8]+, Rule of HR False" +115.05421 0.3495743177168721 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +131.04913 0.7932030671435805 "Theoretical m/z 131.049137, Mass diff 0 (0.05 ppm), SMILES *C(=O)C=CC=1C=CC=CC1, Annotation [C9H8O-H]+, Rule of HR True" +178.07758 0.22638491935402022 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" +191.0854 0.14728061355363228 "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11" +192.09318 1.0 +193.09659 0.14063125529755255 +193.10103 0.5960646715411162 "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H12O3 +INCHIKEY: ZCTQGTTXIYCGGC-UHFFFAOYSA-N +SMILES: C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2O +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Benzyl salicylate +RETENTION_TIME: None +RETENTION_INDEX: 1882.4 +PRECURSOR_MZ: 228.07799 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 227.070714 +NUM PEAKS: 1 +91.05424 1.0 "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C10H16O +INCHIKEY: DSSYKIVIOFKYAU-UHFFFAOYSA-N +SMILES: CC1(C2CCC1(C(=O)C2)C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Camphor +RETENTION_TIME: None +RETENTION_INDEX: 1156.5 +PRECURSOR_MZ: 152.11949 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 151.11221400000002 +NUM PEAKS: 6 +79.04166 0.17295512443673125 +81.06988 0.5005549937250594 "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +93.06992 0.28918492676187163 "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-5H]+, Rule of HR True" +95.08552 1.0 "Theoretical m/z 95.085527, Mass diff 0 (0.07 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-3H]+, Rule of HR True" +108.09333 0.4561044864433972 "Theoretical m/z 108.09335, Mass diff 0 (0.18 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-4H]+, Rule of HR False" +109.10117 0.22366733227110377 "Theoretical m/z 109.101175, Mass diff 0 (0.04 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-3H]+, Rule of HR True" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C10H18O +INCHIKEY: WEEGYLXZBRQIMU-UHFFFAOYSA-N +SMILES: CC1(C2CCC(O1)(CC2)C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Eucalyptol +RETENTION_TIME: None +RETENTION_INDEX: 1037.8 +PRECURSOR_MZ: 154.13515 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 153.12787400000002 +NUM PEAKS: 18 +77.03862 0.11760568715361831 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +79.04168 0.3959208513702351 +81.0699 0.5621251740091613 "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +83.08554 0.10888754985718681 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11" +84.09339 0.2554923599808266 "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12" +91.05428 0.16958389177536887 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +93.06993 1.0 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +94.07328 0.12440949612156142 +95.08556 0.1812670289520717 "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C1CCC(*)(C)CC1, Annotation [C7H14-3H]+, Rule of HR True" +96.09336 0.14810610956475198 "Theoretical m/z 96.093352, Mass diff 0 (0.09 ppm), SMILES *C1CCC(*)(C)CC1, Annotation [C7H14-2H]+, Rule of HR False" +107.08556 0.10533055824225436 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" +108.09336 0.31074923958294093 "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12" +111.08046 0.40283157593591057 "Theoretical m/z 111.080438, Mass diff 0 (0.2 ppm), SMILES *C1CCC(*)(OC1(*)C)C, Annotation [C7H14O-3H]+, Rule of HR True" +121.10119 0.10458978088533957 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" +125.09611 0.32708022954855853 "Theoretical m/z 125.096094, Mass diff 0 (0.13 ppm), SMILES *C1CCC(*)(OC1(C)C)C, Annotation [C8H16O-3H]+, Rule of HR True" +136.1247 0.10420559890448972 +139.11172 0.8219426795163298 "Theoretical m/z 139.111744, Mass diff 0 (0.17 ppm), SMILES *C1(OC2(C)CCC1CC2)C, Annotation [C9H16O-H]+, Rule of HR True" +154.13515 0.12456164254845895 "Theoretical m/z 154.135212, Mass diff 0 (0.4 ppm), SMILES *C(OC1(C)CC[CH]CC1)(C)C, Annotation [C10H19O-H]+, Rule of HR True" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C9H6O2 +INCHIKEY: ZYGHJZDHTFUPRJ-UHFFFAOYSA-N +SMILES: C1=CC=C2C(=C1)C=CC(=O)O2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Coumarin +RETENTION_TIME: None +RETENTION_INDEX: 1446.8 +PRECURSOR_MZ: 146.03621 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 145.02893400000002 +NUM PEAKS: 4 +89.0386 0.4870012773407293 "Theoretical m/z 89.038575, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1C(*)*, Annotation [C7H8-3H]+, Rule of HR True" +90.04643 0.3448134504394033 "Theoretical m/z 90.046401, Mass diff 0 (0.33 ppm), SMILES *C=1C=CC=CC1C(*)*, Annotation [C7H8-2H]+, Rule of HR False" +118.04131 1.0 "Theoretical m/z 118.041319, Mass diff 0 (0.08 ppm), SMILES *OC=1C=CC=CC1C=C*, Annotation [C8H8O-2H]+, Rule of HR False" +146.03621 0.585238617405628 "Theoretical m/z 146.036225, Mass diff 0 (0.1 ppm), SMILES O=C1OC=2C=CC=CC2C=C1, Annotation [C9H6O2]+, Rule of HR False" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C10H16 +INCHIKEY: XMGQYMWWDOXHJM-UHFFFAOYSA-N +SMILES: CC1=CCC(CC1)C(=C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Limonene +RETENTION_TIME: None +RETENTION_INDEX: 1032.9 +PRECURSOR_MZ: 136.1247 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 135.117424 +NUM PEAKS: 11 +77.03864 0.32255587786324036 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +79.0417 0.7359610110090299 +80.04501 0.14367685985362702 +91.0543 0.7038486937777477 "Theoretical m/z 91.054229, Mass diff 0 (0.78 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-5H]+, Rule of HR True" +92.06211 0.3941772703044063 "Theoretical m/z 92.062054, Mass diff 0 (0.61 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-4H]+, Rule of HR False" +93.06995 1.0 "Theoretical m/z 93.069879, Mass diff 0 (0.76 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-3H]+, Rule of HR True" +94.07774 0.5305811253970546 "Theoretical m/z 94.077704, Mass diff 0 (0.38 ppm), SMILES *C1CC=C(C)CC1, Annotation [C7H12-2H]+, Rule of HR False" +95.08557 0.1434212179350485 "Theoretical m/z 95.085529, Mass diff 0 (0.43 ppm), SMILES *C1CC=C(C)CC1, Annotation [C7H12-H]+, Rule of HR True" +105.06997 0.120635293635408 "Theoretical m/z 105.069879, Mass diff 0 (0.87 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-3H]+, Rule of HR True" +107.08558 0.2317084217741205 "Theoretical m/z 107.085529, Mass diff 0 (0.48 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-H]+, Rule of HR True" +121.10121 0.24485442413059452 "Theoretical m/z 121.101177, Mass diff 0 (0.27 ppm), SMILES *C1=CCC(C(=C)C)CC1, Annotation [C9H14-H]+, Rule of HR True" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H22O +INCHIKEY: JRJBVWJSTHECJK-LUAWRHEFSA-N +SMILES: CC1=CCCC(C1/C=C(/C)\C(=O)C)(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Isomethyl-alpha-ionone +RETENTION_TIME: None +RETENTION_INDEX: 1479.9 +PRECURSOR_MZ: 206.1664 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 205.15912400000002 +NUM PEAKS: 7 +79.05421 0.14229954294402963 "Theoretical m/z 79.054229, Mass diff 0 (0.24 ppm), SMILES *CCC=C(C)C(*)*, Annotation [C6H12-5H]+, Rule of HR True" +91.05421 0.319914518209734 "Theoretical m/z 91.054229, Mass diff 0 (0.21 ppm), SMILES *C=C(C)C(*)C=C(*)C, Annotation [C7H12-5H]+, Rule of HR True" +105.06989 0.14183770259524306 "Theoretical m/z 105.069877, Mass diff 0 (0.13 ppm), SMILES *C(=CC(*)C(=CC*)C)C, Annotation [C8H14-5H]+, Rule of HR True" +107.08549 0.5066771645246941 "Theoretical m/z 107.085527, Mass diff 0 (0.34 ppm), SMILES *C1=CCCC(C)(C)C1*, Annotation [C8H14-3H]+, Rule of HR True" +123.08036 0.15018819003067244 "Theoretical m/z 123.080438, Mass diff 0 (0.63 ppm), SMILES *C(C=C(C(=O)C)C)C(*)(*)C, Annotation [C8H14O-3H]+, Rule of HR True" +135.08035 1.0 "Theoretical m/z 135.080438, Mass diff 0 (0.65 ppm), SMILES *C=C(C)C(*)C=C(C(=O)C)C, Annotation [C9H14O-3H]+, Rule of HR True" +150.10378 0.1850430251355921 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H22O +INCHIKEY: NSSHGPBKKVJJMM-PKNBQFBNSA-N +SMILES: CC1=C(C(CCC1)(C)C)/C=C(\C)/C(=O)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: delta-Iraldeine +RETENTION_TIME: None +RETENTION_INDEX: 1500.3 +PRECURSOR_MZ: 205.15871 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 204.15143400000002 +NUM PEAKS: 3 +176.11955 0.11381433734092396 "Theoretical m/z 176.119574, Mass diff 0 (0.14 ppm), SMILES *C(=O)C(*)=CC1=C(C)CCCC1(C)C, Annotation [C12H18O-2H]+, Rule of HR False" +191.14296 1.0 "Theoretical m/z 191.143039, Mass diff 0 (0.42 ppm), SMILES *C(=CC1=C(C)CCCC1(C)C)C(=O)C, Annotation [C13H20O-H]+, Rule of HR True" +192.14627 0.13017957564307234 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C10H10O2 +INCHIKEY: ZMQAAUBTXCXRIC-UHFFFAOYSA-N +SMILES: C=CCC1=CC2=C(C=C1)OCO2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Safrole +RETENTION_TIME: None +RETENTION_INDEX: 1296.0 +PRECURSOR_MZ: 162.06741 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 161.060134 +NUM PEAKS: 11 +77.0386 0.3248874952431303 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True" +78.04645 0.28926145004428394 "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False" +103.05426 0.5039545514268339 "Theoretical m/z 103.054223, Mass diff 0 (0.36 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-3H]+, Rule of HR True" +104.06206 0.49785614516618326 "Theoretical m/z 104.062048, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-2H]+, Rule of HR False" +105.06993 0.1084593602283411 "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-H]+, Rule of HR True" +131.04918 0.7429122286952542 "Theoretical m/z 131.049142, Mass diff 0 (0.29 ppm), SMILES *OC1=CC(=CC=C1*)CC=C, Annotation [C9H10O-3H]+, Rule of HR True" +132.05696 0.40188961593438544 "Theoretical m/z 132.056967, Mass diff 0 (0.05 ppm), SMILES *OC1=CC(=CC=C1*)CC=C, Annotation [C9H10O-2H]+, Rule of HR False" +135.04404 0.34041972120841657 "Theoretical m/z 135.044056, Mass diff 0 (0.12 ppm), SMILES *CC1=CC=C2OCOC2=C1, Annotation [C8H8O2-H]+, Rule of HR True" +161.05968 0.3536892238065684 "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2" +162.06741 1.0 "Theoretical m/z 162.067536, Mass diff 0 (0.78 ppm), SMILES O1C2=CC=C(C=C2OC1)CC=C, Annotation [C10H10O2]+, Rule of HR False" +163.07077 0.10880404704966243 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H22O +INCHIKEY: MIZGSAALSYARKU-UHFFFAOYSA-N +SMILES: CC1C(C2=C(C1(C)C)C(=O)CCC2)(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Cashmeran +RETENTION_TIME: None +RETENTION_INDEX: 1493.7 +PRECURSOR_MZ: 206.16634 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 205.159064 +NUM PEAKS: 18 +77.03856 0.1141222566136305 "Theoretical m/z 77.038579, Mass diff 0 (0.24 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-7H]+, Rule of HR True" +79.05422 0.15491278409023013 "Theoretical m/z 79.054229, Mass diff 0 (0.11 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-5H]+, Rule of HR True" +91.05421 0.48464569043732547 "Theoretical m/z 91.054227, Mass diff 0 (0.18 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-7H]+, Rule of HR True" +92.06203 0.12381189997513202 "Theoretical m/z 92.062052, Mass diff 0 (0.24 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-6H]+, Rule of HR False" +93.06989 0.15769115481127444 "Theoretical m/z 93.069877, Mass diff 0 (0.14 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-5H]+, Rule of HR True" +105.06986 0.22726797025855275 "Theoretical m/z 105.069875, Mass diff 0 (0.14 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-7H]+, Rule of HR True" +107.08548 0.4077774757505771 "Theoretical m/z 107.085525, Mass diff 0 (0.42 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-5H]+, Rule of HR True" +119.08548 0.19963438915529758 "Theoretical m/z 119.085525, Mass diff 0 (0.37 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-5H]+, Rule of HR True" +121.10109 0.38936963764576604 "Theoretical m/z 121.101175, Mass diff 0 (0.7 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-3H]+, Rule of HR True" +133.1011 0.14983245876123258 "Theoretical m/z 133.10118, Mass diff 0 (0.6 ppm), SMILES C1=C(C)C(C)(C)CC1(C)C, Annotation [C10H18-5H]+, Rule of HR True" +135.08037 0.2753259975524476 "Theoretical m/z 135.080438, Mass diff 0 (0.5 ppm), SMILES O=C1C=C(CCC1)C(C)C, Annotation [C9H14O-3H]+, Rule of HR True" +149.09595 0.18021145454021725 "Theoretical m/z 149.096094, Mass diff 0 (0.96 ppm), SMILES O=C1C=C(CCC1)C(C)(C)C, Annotation [C10H16O-3H]+, Rule of HR True" +163.11159 0.6988833812600606 "Theoretical m/z 163.111749, Mass diff 0 (0.97 ppm), SMILES O=C1C=C(CCC1)C(C)(C)CC, Annotation [C11H18O-3H]+, Rule of HR True" +164.11935 0.14881578992055705 +173.13232 0.21249127199391496 "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17" +191.14282 1.0 "Theoretical m/z 191.143045, Mass diff 0 (1.18 ppm), SMILES O=CC1=C(CC)C(C)(C)C(C)C1(C)C, Annotation [C13H22O-3H]+, Rule of HR True" +192.14613 0.14205363709582775 +206.16634 0.5569541469459746 "Theoretical m/z 206.16652, Mass diff 0 (0.87 ppm), SMILES O=C1C2=C(CCC1)C(C)(C)C(C)C2(C)C, Annotation [C14H22O]+, Rule of HR False" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C17H24O +INCHIKEY: IKTHMQYJOWTSJO-UHFFFAOYSA-N +SMILES: CC(=O)C1=C2CCC(C2=CC(=C1)C(C)(C)C)(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Celestolide +RETENTION_TIME: None +RETENTION_INDEX: 1696.1 +PRECURSOR_MZ: 244.181 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 243.17372400000002 +NUM PEAKS: 6 +128.06143 0.12371599499868 "Theoretical m/z 128.062044, Mass diff 0.001 (4.8 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-6H]+, Rule of HR False" +131.08493 0.12904198125290134 "Theoretical m/z 131.085519, Mass diff 0.001 (4.49 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-3H]+, Rule of HR True" +173.09522 0.45909119459511977 +229.15759 1.0 "Theoretical m/z 229.158695, Mass diff 0.001 (4.82 ppm), SMILES O=CC=1C=C(C=C2C=1CCC2(C)C)C(C)(C)C, Annotation [C16H22O-H]+, Rule of HR True" +230.16087 0.17592855895050794 +244.181 0.4523661317596579 "Theoretical m/z 244.18216, Mass diff 0.001 (4.75 ppm), SMILES O=C(C=1C=C(C=C2C=1CCC2(C)C)C(C)(C)C)C, Annotation [C17H24O]+, Rule of HR False" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C17H24O +INCHIKEY: VDBHOHJWUDKDRW-UHFFFAOYSA-N +SMILES: CC1C(C2=C(C1(C)C)C=C(C(=C2)C)C(=O)C)(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Phantolide +RETENTION_TIME: None +RETENTION_INDEX: 1737.4 +PRECURSOR_MZ: 244.18102 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 243.173744 +NUM PEAKS: 5 +145.10046 0.11810808235029101 "Theoretical m/z 145.101725, Mass diff 0.001 (0 ppm), Formula C11H13" +187.14716 0.18011601567990204 +229.15759 1.0 "Theoretical m/z 229.158695, Mass diff 0.001 (4.82 ppm), SMILES O=CC1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C, Annotation [C16H22O-H]+, Rule of HR True" +230.16087 0.1742571347982541 +244.18102 0.1301659539730184 "Theoretical m/z 244.18216, Mass diff 0.001 (4.67 ppm), SMILES O=C(C1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C)C, Annotation [C17H24O]+, Rule of HR False" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C18H28N2O3 +INCHIKEY: NWUWYYSKZYIQAE-WMCAAGNKSA-N +SMILES: CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Iprovalicarb isomer 2 +RETENTION_TIME: None +RETENTION_INDEX: 2205.1 +PRECURSOR_MZ: 320.98029 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 319.97301400000003 +NUM PEAKS: 9 +72.08071 0.22587526919209258 "Theoretical m/z 72.080772, Mass diff 0 (-0.87 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True" +91.0542 0.22427271509295071 "Theoretical m/z 91.054226, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" +98.05999 0.43331789292910683 "Theoretical m/z 98.060037, Mass diff 0 (0.48 ppm), SMILES O=C(N)CC(C)C, Annotation [C5H11NO-3H]+, Rule of HR True" +116.07054 0.9714509082687742 "Theoretical m/z 116.070606, Mass diff 0 (0.57 ppm), SMILES O=C(OC(C)C)NC, Annotation [C5H11NO2-H]+, Rule of HR True" +117.06978 0.2333563734106343 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +119.08544 0.5147344085538571 "Theoretical m/z 119.085529, Mass diff 0 (0.75 ppm), SMILES C=1C=C(C=CC=1C)CC, Annotation [C9H12-H]+, Rule of HR True" +120.08067 0.1344525152380423 "Theoretical m/z 120.080776, Mass diff 0 (0.88 ppm), SMILES NCC1=CC=C(C=C1)C, Annotation [C8H11N-H]+, Rule of HR True" +134.09628 1.0 "Theoretical m/z 134.096424, Mass diff 0 (1.07 ppm), SMILES NC(C1=CC=C(C=C1)C)C, Annotation [C9H13N-H]+, Rule of HR True" +135.09959 0.10297833598370346 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C10H13NO2 +INCHIKEY: VXPLXMJHHKHSOA-UHFFFAOYSA-N +SMILES: CC(C)OC(=O)NC1=CC=CC=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Propham +RETENTION_TIME: None +RETENTION_INDEX: 1428.8 +PRECURSOR_MZ: 179.09396 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 178.08668400000002 +NUM PEAKS: 4 +93.05727 1.0 "Theoretical m/z 93.057297, Mass diff 0 (0.3 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False" +120.08067 0.28110377876761655 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N" +137.04703 0.6101439390017424 +179.09396 0.2754030792456191 "Theoretical m/z 179.094086, Mass diff 0 (0.71 ppm), SMILES O=C(OC(C)C)NC1=CC=CC=C1, Annotation [C10H13NO2]+, Rule of HR False" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C11H15NO3 +INCHIKEY: ISRUGXGCCGIOQO-UHFFFAOYSA-N +SMILES: CC(C)OC1=CC=CC=C1OC(=O)NC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Propoxur +RETENTION_TIME: None +RETENTION_INDEX: 1588.6 +PRECURSOR_MZ: 166.07762 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 165.070344 +NUM PEAKS: 2 +110.03617 1.0 "Theoretical m/z 110.036233, Mass diff 0 (0.57 ppm), SMILES OC1=CC=CC=C1(O), Annotation [C6H6O2]+, Rule of HR False" +152.08307 0.11632995188805319 "Theoretical m/z 152.083176, Mass diff 0 (0.7 ppm), SMILES OC1=CC=CC=C1(OC(C)C), Annotation [C9H12O2]+, Rule of HR False" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C19H18ClN3O4 +INCHIKEY: HZRSNVGNWUDEFX-UHFFFAOYSA-N +SMILES: COC(=O)N(C1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl)OC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Pyraclostrobin +RETENTION_TIME: None +RETENTION_INDEX: 2964.2 +PRECURSOR_MZ: 387.39896 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 386.391684 +NUM PEAKS: 2 +132.0443 1.0 "Theoretical m/z 132.044397, Mass diff 0 (0.73 ppm), SMILES N=COCC=1C=CC=CC=1, Annotation [C8H9NO-3H]+, Rule of HR True" +164.0705 0.23821040320087175 "Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES O=C(OC)NC1=CC=CC=C1C, Annotation [C9H11NO2-H]+, Rule of HR True" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H16ClNOS +INCHIKEY: QHTQREMOGMZHJV-UHFFFAOYSA-N +SMILES: CCN(CC)C(=O)SCC1=CC=C(C=C1)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Thiobencarb +RETENTION_TIME: None +RETENTION_INDEX: 1957.0 +PRECURSOR_MZ: 257.06329 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 256.056014 +NUM PEAKS: 6 +72.04432 0.5929045335426067 "Theoretical m/z 72.044388, Mass diff 0 (-0.94 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True" +89.03851 0.1614245767415413 "Theoretical m/z 89.038575, Mass diff 0 (0.74 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" +100.0756 1.0 "Theoretical m/z 100.075687, Mass diff 0 (0.87 ppm), SMILES O=CN(CC)CC, Annotation [C5H11NO-H]+, Rule of HR True" +125.01517 0.4235410543437568 "Theoretical m/z 125.015255, Mass diff 0 (0.68 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True" +127.01216 0.13341118022531712 +257.06329 0.1340559132429174 "Theoretical m/z 257.063569, Mass diff 0 (1.08 ppm), SMILES O=C(N(CC)CC)SCC1=CC=C(C=C1)Cl, Annotation [C12H16ClNOS]+, Rule of HR False" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C11H15NO2 +INCHIKEY: QBSJMKIUCUGGNG-UHFFFAOYSA-N +SMILES: CC(C)C1=CC=CC=C1OC(=O)NC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Isoprocarb +RETENTION_TIME: None +RETENTION_INDEX: 1511.8 +PRECURSOR_MZ: 162.06744 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 161.06016400000001 +NUM PEAKS: 4 +91.05419 0.1643406181642489 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +93.06985 0.11887193147785352 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +121.06469 1.0 "Theoretical m/z 121.064792, Mass diff 0 (0.84 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-H]+, Rule of HR True" +136.08818 0.2587468224712209 "Theoretical m/z 136.088273, Mass diff 0 (0.68 ppm), SMILES OC1=CC=CC=C1C(C)C, Annotation [C9H12O]+, Rule of HR False" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C9H10Cl2N2O2 +INCHIKEY: XKJMBINCVNINCA-UHFFFAOYSA-N +SMILES: CN(C(=O)NC1=CC(=C(C=C1)Cl)Cl)OC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Linuron +RETENTION_TIME: None +RETENTION_INDEX: 1954.1 +PRECURSOR_MZ: 248.0112 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 247.003924 +NUM PEAKS: 34 +69.06981 0.429597513009656 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9" +70.07766 0.16370099857900122 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10" +71.08546 0.30060809879232425 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" +72.98389 0.10070869802286485 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" +83.08545 0.3575045155336436 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11" +84.09332 0.17147977172565787 +85.1011 0.5662371800068036 +89.03851 0.14934378401372916 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +90.03379 0.16042909867384994 "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N" +96.98391 0.17962054967918406 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" +97.10112 0.1751497037103241 +98.98093 0.11704810541579976 +99.04396 0.11865270471285225 "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2" +108.98388 0.18314879748585064 "Theoretical m/z 108.983957, Mass diff 0 (0.7 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True" +111.11673 0.196697130497017 +123.99477 0.5673512541301458 "Theoretical m/z 123.994851, Mass diff 0 (0.66 ppm), SMILES NC=1C=CC=C(C=1)Cl, Annotation [C6H6ClN-3H]+, Rule of HR True" +125.00257 0.7076934162237737 "Theoretical m/z 125.002676, Mass diff 0 (0.85 ppm), SMILES NC=1C=CC=C(C=1)Cl, Annotation [C6H6ClN-2H]+, Rule of HR False" +125.99178 0.24530969944247796 +127.01214 0.23040584029802869 +132.9605 0.6002860704014478 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" +133.01334 0.26527054056844107 +134.9575 0.37286945448473724 +158.96364 0.17669090886416403 "Theoretical m/z 158.963706, Mass diff 0 (0.41 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N-2H]+, Rule of HR False" +159.97142 1.0 "Theoretical m/z 159.971531, Mass diff 0 (0.69 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True" +160.9792 0.3223259622919165 "Theoretical m/z 160.979356, Mass diff 0 (0.97 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N]+, Rule of HR False" +161.96841 0.6175594155544978 +162.97624 0.13768168657519897 +163.96542 0.12257032419695556 +172.96663 0.1261259388741893 "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2" +186.95848 0.4502044201306543 +187.96631 0.10867696076699292 "Theoretical m/z 187.966449, Mass diff 0 (0.74 ppm), SMILES O=CNC=1C=CC(=C(C=1)Cl)Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True" +188.95548 0.2970642622619169 +248.0112 0.7190828842048815 "Theoretical m/z 248.011384, Mass diff 0 (0.74 ppm), SMILES O=C(NC=1C=CC(=C(C=1)Cl)Cl)N(OC)C, Annotation [C9H10Cl2N2O2]+, Rule of HR False" +250.00818 0.4528794451245747 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C9H11BrN2O2 +INCHIKEY: WLFDQEVORAMCIM-UHFFFAOYSA-N +SMILES: CN(C(=O)NC1=CC=C(C=C1)Br)OC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Metobromuron +RETENTION_TIME: None +RETENTION_INDEX: 1843.9 +PRECURSOR_MZ: 257.99976 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 256.992484 +NUM PEAKS: 17 +90.03382 0.3274161193908541 "Theoretical m/z 90.033822, Mass diff 0 (0.03 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True" +91.04161 0.8064018946724378 "Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False" +116.93333 0.10693448908151358 "Theoretical m/z 116.933987, Mass diff 0 (0 ppm), Formula C3H2Br" +118.9313 0.11244330789518343 +142.949 0.24868779860601298 "Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br" +144.94694 0.25042905947078464 +168.95209 0.19387580398087417 +169.95987 1.0 "Theoretical m/z 169.95998, Mass diff 0 (0.65 ppm), SMILES NC1=CC=C(C=C1)Br, Annotation [C6H6BrN-H]+, Rule of HR True" +170.95 0.3551972732852014 +171.95775 0.9920195502862215 +172.96568 0.15721563074658418 +196.94698 0.38548335934092853 +197.95477 0.11785504506582549 "Theoretical m/z 197.954898, Mass diff 0 (0.65 ppm), SMILES O=CNC1=CC=C(C=C1)Br, Annotation [C7H6BrNO-H]+, Rule of HR True" +198.94492 0.39930996776362654 +199.95273 0.1183248374352836 +257.99976 0.8012772632910602 "Theoretical m/z 257.999848, Mass diff 0 (0.34 ppm), SMILES O=C(NC1=CC=C(C=C1)Br)N(OC)C, Annotation [C9H11BrN2O2]+, Rule of HR False" +259.99765 0.785952286253879 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C9H11ClN2O2 +INCHIKEY: LKJPSUCKSLORMF-UHFFFAOYSA-N +SMILES: CN(C(=O)NC1=CC=C(C=C1)Cl)OC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Monolinuron +RETENTION_TIME: None +RETENTION_INDEX: 1705.3 +PRECURSOR_MZ: 214.05022 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 213.042944 +NUM PEAKS: 13 +72.98392 0.10535490417145596 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" +75.02291 0.14299648086462505 "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" +90.03381 0.3275971793171094 "Theoretical m/z 90.033822, Mass diff 0 (0.14 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True" +98.99955 0.5958452378480302 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +100.99663 0.19381221750316877 +125.00259 0.22193191289417227 "Theoretical m/z 125.002676, Mass diff 0 (0.69 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-2H]+, Rule of HR False" +126.01041 1.0 "Theoretical m/z 126.010502, Mass diff 0 (0.73 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-H]+, Rule of HR True" +127.01817 0.21839547296601264 "Theoretical m/z 127.018327, Mass diff 0 (1.23 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN]+, Rule of HR False" +128.00742 0.32852521232686793 +152.99745 0.286286324801985 +154.00523 0.10043379461164714 "Theoretical m/z 154.00542, Mass diff 0 (1.24 ppm), SMILES O=CNC1=CC=C(C=C1)Cl, Annotation [C7H6ClNO-H]+, Rule of HR True" +214.05022 0.6355426972546021 "Theoretical m/z 214.050355, Mass diff 0 (0.63 ppm), SMILES O=C(NC1=CC=C(C=C1)Cl)N(OC)C, Annotation [C9H11ClN2O2]+, Rule of HR False" +216.04733 0.2031319409071902 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C11H18N4O2 +INCHIKEY: YFGYUFNIOHWBOB-UHFFFAOYSA-N +SMILES: CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Pirimicarb +RETENTION_TIME: None +RETENTION_INDEX: 1829.6 +PRECURSOR_MZ: 238.1422 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 237.134924 +NUM PEAKS: 3 +72.04431 0.11150547642532231 "Theoretical m/z 72.044388, Mass diff 0 (-1.08 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True" +166.09738 1.0 "Theoretical m/z 166.097492, Mass diff 0 (0.67 ppm), SMILES OC1=NC(=NC(=C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True" +238.1422 0.1533218087132717 "Theoretical m/z 238.142426, Mass diff 0 (0.95 ppm), SMILES O=C(OC1=NC(=NC(=C1C)C)N(C)C)N(C)C, Annotation [C11H18N4O2]+, Rule of HR False" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C20H23NO3 +INCHIKEY: CJPQIRJHIZUAQP-UHFFFAOYSA-N +SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Benalaxyl +RETENTION_TIME: None +RETENTION_INDEX: 2388.6 +PRECURSOR_MZ: 325.16748 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 324.160204 +NUM PEAKS: 9 +91.05426 0.22138271111950902 "Theoretical m/z 91.054226, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" +148.11203 1.0 "Theoretical m/z 148.112079, Mass diff 0 (0.33 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-H]+, Rule of HR True" +149.11537 0.1093025842571651 +176.10707 0.25571026608033676 "Theoretical m/z 176.106983, Mass diff 0 (0.5 ppm), SMILES O=CC(NC1=C(C=CC=C1C)C)C, Annotation [C11H15NO-H]+, Rule of HR True" +204.10211 0.12276655701565245 "Theoretical m/z 204.101902, Mass diff 0 (1.02 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C=O)C, Annotation [C12H15NO2-H]+, Rule of HR True" +206.11768 0.21344870912053093 "Theoretical m/z 206.117557, Mass diff 0 (0.6 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2-H]+, Rule of HR True" +207.12549 0.11449717796185789 "Theoretical m/z 207.125382, Mass diff 0 (0.52 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2]+, Rule of HR False" +234.11256 0.1012714124651347 "Theoretical m/z 234.112476, Mass diff 0 (0.36 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C(=O)OC)C, Annotation [C13H17NO3-H]+, Rule of HR True" +266.15402 0.10359642405908875 "Theoretical m/z 266.153949, Mass diff 0 (0.27 ppm), SMILES O=C(N(C1=C(C=CC=C1C)C)CC)CC2=CC=CC=C2, Annotation [C18H21NO-H]+, Rule of HR True" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C18H18ClNO5 +INCHIKEY: BZMIHNKNQJJVRO-UHFFFAOYSA-N +SMILES: CCON=C(C1=C(C=CC(=C1OC)Cl)OC)OC(=O)C2=CC=CC=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Benzoximate +RETENTION_TIME: None +RETENTION_INDEX: 1925.6 +PRECURSOR_MZ: 344.98682 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 343.97954400000003 +NUM PEAKS: 6 +140.97365 0.10227554773894681 "Theoretical m/z 140.974332, Mass diff 0 (0 ppm), Formula C6H2ClO2" +183.99214 0.3394309021913436 "Theoretical m/z 183.994915, Mass diff 0.002 (0 ppm), Formula C14O" +185.98914 0.1020113493797883 +199.01553 1.0 "Theoretical m/z 199.015649, Mass diff 0 (0.6 ppm), SMILES OCC1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H11ClO3-3H]+, Rule of HR True" +200.01884 0.10184204428449267 +201.01256 0.3140141716969388 "Theoretical m/z 201.010717, Mass diff -0.002 (0 ppm), Formula C12H6ClO" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C18H12Cl2N2O +INCHIKEY: WYEMLYFITZORAB-UHFFFAOYSA-N +SMILES: C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Boscalid +RETENTION_TIME: None +RETENTION_INDEX: 2830.2 +PRECURSOR_MZ: 342.03207 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 341.024794 +NUM PEAKS: 10 +111.99476 0.3160822892636347 "Theoretical m/z 111.994854, Mass diff 0 (0.84 ppm), SMILES N1=CC=CC=C1Cl, Annotation [C5H4ClN-H]+, Rule of HR True" +113.99184 0.12400786728746356 +139.98964 1.0 "Theoretical m/z 139.989765, Mass diff 0 (0.89 ppm), SMILES O=CC=1C=CC=NC=1Cl, Annotation [C6H4ClNO-H]+, Rule of HR True" +141.98671 0.3051085037835564 +166.06508 0.11609455578038365 "Theoretical m/z 166.065118, Mass diff 0 (0.23 ppm), SMILES NC1=CC=CC=C1C2=CC=CC=C2, Annotation [C12H11N-3H]+, Rule of HR True" +167.07283 0.14631701355122276 +204.03365 0.1062940767850939 "Theoretical m/z 204.03468, Mass diff 0 (0 ppm), Formula C9H12Cl2N" +307.06305 0.13979341011406635 "Theoretical m/z 307.063282, Mass diff 0 (0.75 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=C(C=C1)Cl))C3=CN=CC=C3, Annotation [C18H13ClN2O-H]+, Rule of HR True" +342.03207 0.4581508119249985 "Theoretical m/z 342.032105, Mass diff 0 (0.1 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=C(C=C1)Cl))C=3C=CC=NC=3Cl, Annotation [C18H12Cl2N2O]+, Rule of HR False" +344.02899 0.2984238654054973 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C20H18ClF3N2O6 +INCHIKEY: JEDYYFXHPAIBGR-UHFFFAOYSA-N +SMILES: CC(C)(C(=O)OCC=C)OC(=O)C1=C(C=CC(=C1)N2C(=O)C=C(N(C2=O)C)C(F)(F)F)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Butafenacil +RETENTION_TIME: None +RETENTION_INDEX: 2741.7 +PRECURSOR_MZ: 474.08041 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 473.073134 +NUM PEAKS: 5 +179.98451 0.37049869248193085 "Theoretical m/z 179.984689, Mass diff 0 (1 ppm), SMILES O=CNC=1C=CC(=C(C=O)C=1)Cl, Annotation [C8H6ClNO2-3H]+, Rule of HR True" +181.98148 0.11965460952179899 "Theoretical m/z 181.982037, Mass diff 0 (0 ppm), Formula C5H3ClF2NO2" +331.00891 1.0 "Theoretical m/z 331.009174, Mass diff 0 (0.8 ppm), SMILES O=CC=1C=C(C=CC=1Cl)N2C(=O)C=C(N(C2(=O))C)C(F)(F)F, Annotation [C13H8ClF3N2O3-H]+, Rule of HR True" +332.0123 0.13923764545821748 +333.00571 0.32110895205296974 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C15H17ClN4 +INCHIKEY: HZJKXKUJVSEEFU-UHFFFAOYSA-N +SMILES: CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Myclobutanil +RETENTION_TIME: None +RETENTION_INDEX: 2197.7 +PRECURSOR_MZ: 288.11359 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 287.106314 +NUM PEAKS: 16 +82.03995 0.1146431042219639 "Theoretical m/z 82.039974, Mass diff 0 (0.29 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True" +125.0152 0.2626570540410046 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" +127.01221 0.10794490477356834 +128.04938 0.16740667542899787 "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N" +137.0152 0.161972384205126 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" +150.01045 0.5049080294895553 "Theoretical m/z 150.010502, Mass diff 0 (0.34 ppm), SMILES N#CCC1=CC=C(C=C1)Cl, Annotation [C8H6ClN-H]+, Rule of HR True" +152.03859 0.470306270279257 +154.03566 0.10749242930383439 +163.01825 0.1302588500595169 +164.026 0.14877878559820573 "Theoretical m/z 164.026157, Mass diff 0 (0.96 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)C, Annotation [C9H8ClN-H]+, Rule of HR True" +179.02441 1.0 +179.06207 0.30353192723485456 "Theoretical m/z 179.062204, Mass diff 0 (0.75 ppm), SMILES C=1C=C(C=CC=1CCCCC)Cl, Annotation [C11H15Cl-3H]+, Rule of HR True" +180.0277 0.1128520078818985 +181.02135 0.3269512460383307 +206.07307 0.10884834262370184 "Theoretical m/z 206.073108, Mass diff 0 (0.19 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)CCCC, Annotation [C12H14ClN-H]+, Rule of HR True" +245.05876 0.20821515796837928 "Theoretical m/z 245.058857, Mass diff 0 (0.39 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(C)CN2N=CN=C2, Annotation [C12H11ClN4-H]+, Rule of HR True" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H18N2O4 +INCHIKEY: UWVQIROCRJWDKL-UHFFFAOYSA-N +SMILES: CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Oxadixyl +RETENTION_TIME: None +RETENTION_INDEX: 2295.7 +PRECURSOR_MZ: 278.12595 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 277.118674 +NUM PEAKS: 12 +77.03852 0.13491172110709232 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +91.05418 0.43739512183683593 "Theoretical m/z 91.054226, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True" +103.05415 0.13115067055422935 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.06986 0.3145969532611619 "Theoretical m/z 105.069873, Mass diff 0 (0.13 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True" +117.06985 0.11243884402649401 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +118.0651 0.23552649889106986 "Theoretical m/z 118.065126, Mass diff 0 (0.22 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True" +120.05232 0.3526092775444884 +131.07288 0.12458339540776286 "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N" +132.08066 1.0 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" +133.08403 0.1736467175870348 +163.09906 0.29109583512344017 "Theoretical m/z 163.099168, Mass diff 0 (0.66 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)C, Annotation [C10H13NO]+, Rule of HR False" +233.09195 0.19269210401593476 "Theoretical m/z 233.092075, Mass diff 0 (0.54 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)N2C(=O)OCC2, Annotation [C12H14N2O3-H]+, Rule of HR True" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C18H16F3NO4 +INCHIKEY: IBSNKSODLGJUMQ-SDNWHVSQSA-N +SMILES: COC=C(C1=CC=CC=C1COC2=CC=CC(=N2)C(F)(F)F)C(=O)OC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Picoxystrobin +RETENTION_TIME: None +RETENTION_INDEX: 2105.4 +PRECURSOR_MZ: 367.1023 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 366.095024 +NUM PEAKS: 14 +103.05417 0.22464633654973182 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +115.05418 0.2668501365558012 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +117.06979 0.19116384963468105 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +129.03339 0.11717838827798473 "Theoretical m/z 129.03404, Mass diff 0 (0 ppm), Formula C9H5O" +131.04907 0.16890527657544951 "Theoretical m/z 131.049142, Mass diff 0 (0.55 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-3H]+, Rule of HR True" +145.06473 1.0 "Theoretical m/z 145.064798, Mass diff 0 (0.47 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True" +146.06805 0.13516674440333543 +146.07242 0.2534622947443969 "Theoretical m/z 146.072623, Mass diff 0 (1.39 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-2H]+, Rule of HR False" +172.0518 0.1254837592791993 +173.05965 0.23370146495144556 "Theoretical m/z 173.059701, Mass diff 0 (0.3 ppm), SMILES O=CC(=COC)C1=CC=CC=C1C, Annotation [C11H12O2-3H]+, Rule of HR True" +189.05454 0.15358406271761718 "Theoretical m/z 189.05462, Mass diff 0 (0.42 ppm), SMILES O=C(O)C(=COC)C1=CC=CC=C1C, Annotation [C11H12O3-3H]+, Rule of HR True" +204.07812 0.17790941376202443 "Theoretical m/z 204.078101, Mass diff 0 (0.09 ppm), SMILES O=C(OC)C(=COC)C1=CC=CC=C1C, Annotation [C12H14O3-2H]+, Rule of HR False" +303.05005 0.411856858432362 "Theoretical m/z 303.050152, Mass diff 0 (0.34 ppm), SMILES O=CC(=C)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO2-4H]+, Rule of HR False" +335.07614 0.4918770105411724 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C19H30O5 +INCHIKEY: FIPWRIJSWJWJAI-UHFFFAOYSA-N +SMILES: CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Piperonyl butoxide +RETENTION_TIME: None +RETENTION_INDEX: 2431.9 +PRECURSOR_MZ: 338.20828 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 337.201004 +NUM PEAKS: 8 +118.07756 0.10336478021372518 +119.08542 0.12974179826433763 "Theoretical m/z 119.085529, Mass diff 0 (0.92 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-H]+, Rule of HR True" +131.04904 0.1165863594791515 "Theoretical m/z 131.049148, Mass diff 0 (0.82 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-5H]+, Rule of HR True" +147.08028 0.11549313272147553 "Theoretical m/z 147.080438, Mass diff 0 (1.07 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-3H]+, Rule of HR True" +149.05957 0.21192795901079908 "Theoretical m/z 149.059701, Mass diff 0 (0.88 ppm), SMILES OC=1C=CC(=CC=1(O))CCC, Annotation [C9H12O2-3H]+, Rule of HR True" +161.05957 0.1329130154446775 "Theoretical m/z 161.059707, Mass diff 0 (0.85 ppm), SMILES OC1=CC=C(C(=C1)CO)CCC, Annotation [C10H14O2-5H]+, Rule of HR True" +176.08305 1.0 "Theoretical m/z 176.083182, Mass diff 0 (0.75 ppm), SMILES O1C=2C=C(C(=CC=2(OC1))CCC)C, Annotation [C11H14O2-2H]+, Rule of HR False" +177.09068 0.28225707695843666 "Theoretical m/z 177.091007, Mass diff 0 (1.85 ppm), SMILES O1C=2C=C(C(=CC=2(OC1))CCC)C, Annotation [C11H14O2-H]+, Rule of HR True" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C10H19N5O +INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N +SMILES: CCNC1=NC(=NC(=N1)OC)NC(C)(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Terbumeton +RETENTION_TIME: None +RETENTION_INDEX: 1721.0 +PRECURSOR_MZ: 225.15813 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 224.150854 +NUM PEAKS: 9 +111.05381 0.1320447030548559 "Theoretical m/z 111.055838, Mass diff 0.001 (0 ppm), Formula C5H7N2O" +126.06599 0.15943206250305633 "Theoretical m/z 126.066186, Mass diff 0 (1.56 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-3H]+, Rule of HR True" +141.06429 0.16287312391443048 +154.07208 0.5409097402780192 "Theoretical m/z 154.07233, Mass diff 0 (1.62 ppm), SMILES N=1C(=NC(=NC=1N)NC)OC, Annotation [C5H9N5O-H]+, Rule of HR True" +168.08786 0.19238015106006923 "Theoretical m/z 168.087986, Mass diff 0 (0.75 ppm), SMILES N=1C(=NC(=NC=1N)NCC)OC, Annotation [C6H11N5O-H]+, Rule of HR True" +169.09558 0.9703220582537293 +170.09889 0.11011684736634435 +210.13466 1.0 "Theoretical m/z 210.134937, Mass diff 0 (1.32 ppm), SMILES N1=C(N=C(N=C1NC)NC(C)(C)C)OC, Annotation [C9H17N5O-H]+, Rule of HR True" +211.13805 0.11438598953741325 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C23H22O6 +INCHIKEY: JUVIOZPCNVVQFO-HBGVWJBISA-N +SMILES: CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Rotenone +RETENTION_TIME: None +RETENTION_INDEX: 3213.7 +PRECURSOR_MZ: 394.1413 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 393.134024 +NUM PEAKS: 6 +95.08548 0.17374795332297266 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +177.05456 0.20310229603941682 "Theoretical m/z 177.054626, Mass diff 0 (0.37 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-5H]+, Rule of HR True" +191.07013 0.5967481081795467 "Theoretical m/z 191.070276, Mass diff 0 (0.76 ppm), SMILES O(C=1C=C2OCCCC2(=CC=1(OC)))C, Annotation [C11H14O3-3H]+, Rule of HR True" +192.07793 1.0 +193.08139 0.10202417831586139 +394.1413 0.18223996385450283 "Theoretical m/z 394.141084, Mass diff 0 (0.55 ppm), SMILES O=C3C=5C=CC=1OC(C(=C)C)CC=1C=5(OC4COC2=CC(OC)=C(OC)C=C2C34), Annotation [C23H22O6]+, Rule of HR False" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H14Cl2N2O +INCHIKEY: PZBPKYOVPCNPJY-UHFFFAOYSA-N +SMILES: C=CCOC(CN1C=CN=C1)C2=C(C=C(C=C2)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Enilconazole +RETENTION_TIME: None +RETENTION_INDEX: 2158.3 +PRECURSOR_MZ: 296.04837 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 295.041094 +NUM PEAKS: 9 +158.97618 0.20912055348292075 "Theoretical m/z 158.976276, Mass diff 0 (0.6 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True" +160.97324 0.127487536395986 +171.98398 0.10908833040057844 +172.95552 1.0 "Theoretical m/z 172.955545, Mass diff 0 (0.14 ppm), SMILES OCC=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O-3H]+, Rule of HR True" +173.95883 0.14452908038919451 +174.95252 0.6364357500451733 +176.94954 0.1058126554053133 +215.00235 0.44429322250835956 "Theoretical m/z 215.002491, Mass diff 0 (0.65 ppm), SMILES O(CC=C)CC=1C=CC(=CC=1Cl)Cl, Annotation [C10H10Cl2O-H]+, Rule of HR True" +216.9995 0.294384250540701 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C8H6N2OS2 +INCHIKEY: UELITFHSCLAHKR-UHFFFAOYSA-N +SMILES: CSC(=O)C1=C2C(=CC=C1)N=NS2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Acibenzolar-S-methyl +RETENTION_TIME: None +RETENTION_INDEX: 1900.6 +PRECURSOR_MZ: 189.06958 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 188.062304 +NUM PEAKS: 10 +106.9949 0.32495555626069583 "Theoretical m/z 106.994996, Mass diff 0 (0.9 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-3H]+, Rule of HR True" +108.00269 0.11435555241654409 +134.98975 0.3732292876138588 "Theoretical m/z 134.989908, Mass diff 0 (1.17 ppm), SMILES O=C(C1=CC=CC=C1)S, Annotation [C7H6OS-3H]+, Rule of HR True" +135.9976 0.21920993697297164 +138.9669 0.20580547659690668 "Theoretical m/z 138.967617, Mass diff 0 (0 ppm), Formula C6H3S2" +152.98254 0.3157339139594683 "Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2" +166.96188 0.2043447842424354 "Theoretical m/z 166.961984, Mass diff 0 (0.62 ppm), SMILES O=C(C=1C=CC=CC=1S)S, Annotation [C7H6OS2-3H]+, Rule of HR True" +180.97748 1.0 "Theoretical m/z 180.97764, Mass diff 0 (0.88 ppm), SMILES O=C(C=1C=CC=CC=1S)SC, Annotation [C8H8OS2-3H]+, Rule of HR True" +181.98511 0.5385390995154208 +182.97327 0.1311729769327013 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C13H24N4O3S +INCHIKEY: DSKJPMWIHSOYEA-UHFFFAOYSA-N +SMILES: CCCCC1=C(N=C(N=C1OS(=O)(=O)N(C)C)NCC)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Bupirimate +RETENTION_TIME: None +RETENTION_INDEX: 2206.2 +PRECURSOR_MZ: 316.15631 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 315.14903400000003 +NUM PEAKS: 16 +96.04433 0.15366304012116075 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO" +108.01128 0.10772456244940092 "Theoretical m/z 108.011379, Mass diff 0 (0.92 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True" +109.076 0.14274641304448205 "Theoretical m/z 109.076021, Mass diff 0 (0.19 ppm), SMILES N(=CNCC)C(=C)C, Annotation [C6H12N2-3H]+, Rule of HR True" +138.10248 0.20519399265114055 "Theoretical m/z 138.102568, Mass diff 0 (0.63 ppm), SMILES N1=CC=C(N=C1NCC)C, Annotation [C7H11N3+H]+, Rule of HR True" +150.10251 0.22129058059273138 "Theoretical m/z 150.102573, Mass diff 0 (0.42 ppm), SMILES N1=CC(=C(N=C1NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True" +164.08185 0.1503083914699053 "Theoretical m/z 164.081842, Mass diff 0 (0.05 ppm), SMILES OC1=NC(=NC(=C1C)C)NCC, Annotation [C8H13N3O-3H]+, Rule of HR True" +165.10226 0.13892422630218568 "Theoretical m/z 165.102237, Mass diff 0 (0.14 ppm), SMILES OC1=NC=NC(=C1CCCC)C, Annotation [C9H14N2O-H]+, Rule of HR True" +166.09743 0.42540797354328513 "Theoretical m/z 166.097492, Mass diff 0 (0.37 ppm), SMILES OC1=NC(=NC(=C1C)C)NCC, Annotation [C8H13N3O-H]+, Rule of HR True" +192.14941 0.12055548942972974 "Theoretical m/z 192.149524, Mass diff 0 (0.6 ppm), SMILES N1=CC(=C(N=C1NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True" +193.14471 0.7284656972848622 "Theoretical m/z 193.145322, Mass diff 0 (0 ppm), Formula C10H17N4" +194.148 0.1070868985699378 +208.14435 1.0 "Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)NCC, Annotation [C11H19N3O-H]+, Rule of HR True" +209.14763 0.15107895970850824 +230.05931 0.11174337376471542 "Theoretical m/z 230.059391, Mass diff 0 (0.35 ppm), SMILES O=S(=O)(OC1=NC=NC(=C1C)C)N(C)C, Annotation [C8H13N3O3S-H]+, Rule of HR True" +273.10129 0.694472245793799 "Theoretical m/z 273.101581, Mass diff 0 (1.07 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)N)NC, Annotation [C10H18N4O3S-H]+, Rule of HR True" +316.15631 0.22571482587758948 "Theoretical m/z 316.156373, Mass diff 0 (0.2 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)NCC)N(C)C, Annotation [C13H24N4O3S]+, Rule of HR False" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C16H23N3OS +INCHIKEY: PRLVTUNWOQKEAI-UHFFFAOYSA-N +SMILES: CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Buprofezin +RETENTION_TIME: None +RETENTION_INDEX: 2197.8 +PRECURSOR_MZ: 305.15527 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 304.147994 +NUM PEAKS: 22 +77.03848 0.27626739122114724 "Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +83.06027 0.47863662092123366 "Theoretical m/z 83.060373, Mass diff 0 (1.24 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True" +84.04433 0.18401959036586274 "Theoretical m/z 84.044389, Mass diff 0 (0.7 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-3H]+, Rule of HR True" +91.05416 0.10705221948944793 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +100.02142 0.33851121881061874 "Theoretical m/z 100.021547, Mass diff 0 (1.27 ppm), SMILES N(=CS)C(C)C, Annotation [C4H9NS-3H]+, Rule of HR True" +104.04937 0.5338234198085178 "Theoretical m/z 104.049478, Mass diff 0 (1.04 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-3H]+, Rule of HR True" +105.0572 0.9634476667009103 "Theoretical m/z 105.057303, Mass diff 0 (0.98 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-2H]+, Rule of HR False" +106.06498 0.6809277197986475 "Theoretical m/z 106.065128, Mass diff 0 (1.4 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-H]+, Rule of HR True" +107.07278 0.10091941572345667 "Theoretical m/z 107.072953, Mass diff 0 (1.62 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N]+, Rule of HR False" +115.03233 0.313505427612032 "Theoretical m/z 115.032441, Mass diff 0 (0.97 ppm), SMILES N=C(NC(C)C)S, Annotation [C4H10N2S-3H]+, Rule of HR True" +116.0527 0.15747427197080027 "Theoretical m/z 116.052845, Mass diff 0 (1.25 ppm), SMILES N(=CS)C(C)(C)C, Annotation [C5H11NS-H]+, Rule of HR True" +119.03644 0.3339994722455549 +131.07619 0.22633643237995096 +140.1306 0.11622578020034526 +157.07927 0.16554881426467893 "Theoretical m/z 157.0794, Mass diff 0 (0.83 ppm), SMILES N(=C(NCC)S)C(C)(C)C, Annotation [C7H16N2S-3H]+, Rule of HR True" +171.09488 0.44964013995564445 "Theoretical m/z 171.095041, Mass diff 0 (0.94 ppm), SMILES N(=C(NC(C)C)S)C(C)(C)C, Annotation [C8H18N2S-3H]+, Rule of HR True" +172.10262 0.49321296704757644 "Theoretical m/z 172.102866, Mass diff 0 (1.43 ppm), SMILES N(=C(NC(C)C)S)C(C)(C)C, Annotation [C8H18N2S-2H]+, Rule of HR False" +175.08643 1.0 "Theoretical m/z 175.086587, Mass diff 0 (0.9 ppm), SMILES O=C(NC1=CC=CC=C1)NC(C)C, Annotation [C10H14N2O-3H]+, Rule of HR True" +176.08974 0.11057296608069808 +190.10986 0.15803959366936385 "Theoretical m/z 190.110068, Mass diff 0 (1.09 ppm), SMILES O=C(NC(C)C)N(C1=CC=CC=C1)C, Annotation [C11H16N2O-2H]+, Rule of HR False" +248.09746 0.14830866786317864 +249.10548 0.2649070487447703 "Theoretical m/z 249.10561, Mass diff 0 (0.52 ppm), SMILES O=CN(C1=CC=CC=C1)CSC=NC(C)(C)C, Annotation [C13H18N2OS-H]+, Rule of HR True" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H13NO2S +INCHIKEY: GYSSRZJIHXQEHQ-UHFFFAOYSA-N +SMILES: CC1=C(SCCO1)C(=O)NC2=CC=CC=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Carboxin +RETENTION_TIME: None +RETENTION_INDEX: 2221.0 +PRECURSOR_MZ: 235.06619 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 234.05891400000002 +NUM PEAKS: 4 +86.98994 0.23275434394540162 "Theoretical m/z 86.989915, Mass diff 0 (0.28 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True" +143.01614 1.0 "Theoretical m/z 143.016132, Mass diff 0 (0.06 ppm), SMILES O=CC1=C(OCCS1)C, Annotation [C6H8O2S-H]+, Rule of HR True" +218.03969 0.14487252430858777 +235.06619 0.43433546004682727 "Theoretical m/z 235.066148, Mass diff 0 (0.18 ppm), SMILES O=C(NC1=CC=CC=C1)C2=C(OCCS2)C, Annotation [C12H13NO2S]+, Rule of HR False" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C13H18O5S +INCHIKEY: IRCMYGHHKLLGHV-UHFFFAOYSA-N +SMILES: CCOC1C(C2=C(O1)C=CC(=C2)OS(=O)(=O)C)(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Ethofumesate +RETENTION_TIME: None +RETENTION_INDEX: 1954.4 +PRECURSOR_MZ: 286.08679 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 285.079514 +NUM PEAKS: 13 +79.05419 0.1392834489952906 "Theoretical m/z 79.054228, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" +91.0542 0.1456948233889637 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +105.06984 0.29471655075385655 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +115.05416 0.14265948876449097 "Theoretical m/z 115.054229, Mass diff 0 (0.6 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-5H]+, Rule of HR True" +133.0647 0.3868381358475808 "Theoretical m/z 133.064798, Mass diff 0 (0.73 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-3H]+, Rule of HR True" +137.05962 0.565607729176301 "Theoretical m/z 137.060255, Mass diff 0 (0 ppm), Formula C8H9O2" +161.0596 1.0 "Theoretical m/z 161.059701, Mass diff 0 (0.63 ppm), SMILES OC=1C=CC=2OCC(C=2(C=1))(C)C, Annotation [C10H12O2-3H]+, Rule of HR True" +162.06293 0.1395183569693118 +163.07518 0.1571750863529426 "Theoretical m/z 163.075351, Mass diff 0 (1.05 ppm), SMILES OC=1C=CC=2OCC(C=2(C=1))(C)C, Annotation [C10H12O2-H]+, Rule of HR True" +179.07016 0.3858738890199595 "Theoretical m/z 179.07027, Mass diff 0 (0.62 ppm), SMILES OC=1C=CC=2OC(O)C(C=2(C=1))(C)C, Annotation [C10H12O3-H]+, Rule of HR True" +207.1015 0.9146502804597079 "Theoretical m/z 207.101566, Mass diff 0 (0.32 ppm), SMILES OC=1C=CC=2OC(OCC)C(C=2(C=1))(C)C, Annotation [C12H16O3-H]+, Rule of HR True" +208.1048 0.1224932435932507 +286.08679 0.294378369815484 "Theoretical m/z 286.086945, Mass diff 0 (0.54 ppm), SMILES O=S(=O)(OC=1C=CC=2OC(OCC)C(C=2(C=1))(C)C)C, Annotation [C13H18O5S]+, Rule of HR False" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C17H17N3OS +INCHIKEY: LMVPQMGRYSRMIW-KRWDZBQOSA-N +SMILES: CC1(C(=O)N(C(=N1)SC)NC2=CC=CC=C2)C3=CC=CC=C3 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Fenamidone +RETENTION_TIME: None +RETENTION_INDEX: 2516.1 +PRECURSOR_MZ: 311.10815 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 310.10087400000003 +NUM PEAKS: 10 +77.03851 0.1341728006141734 "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +91.04161 0.14196713486951465 "Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False" +103.05415 0.13231626786608644 "Theoretical m/z 103.054223, Mass diff 0 (0.71 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True" +206.07457 0.2477103476704148 "Theoretical m/z 206.07464, Mass diff 0 (0.34 ppm), SMILES N(=C(NN)SC)C(C1=CC=CC=C1)C, Annotation [C10H15N3S-3H]+, Rule of HR True" +210.11507 0.1254196447843151 +237.10208 0.5638187350251782 "Theoretical m/z 237.102243, Mass diff 0 (0.69 ppm), SMILES O=C(NNC1=CC=CC=C1)C(C2=CC=CC=C2)C, Annotation [C15H16N2O-3H]+, Rule of HR True" +238.10997 0.737876380592742 +239.11317 0.12354824276317873 +268.09 1.0 "Theoretical m/z 268.090295, Mass diff 0 (1.1 ppm), SMILES N(=C(NNC1=CC=CC=C1)S)C(C2=CC=CC=C2)C, Annotation [C15H17N3S-3H]+, Rule of HR True" +269.09351 0.15574634382295574 +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/similarity/spec2vec/inp_filtered_spectra.msp Tue Jun 27 14:25:01 2023 +0000 @@ -0,0 +1,1008 @@ +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C019 +RETENTION_TIME: 688.11 +RETENTION_INDEX: 4135.446429 +CHARGE: -1 +NUM PEAKS: 21 +164.985419247789 0.2949419846671587 +179.033979756352 0.1975962017168221 +194.04893073403 0.1080780080055076 +248.988380501455 0.4192550107623055 +251.037178293 0.1975188727945594 +283.099929585291 0.24858700581303622 +313.053040045895 0.15255184988804857 +329.031653006854 0.12152318335456756 +341.157248840923 0.33065016037294653 +385.022947628725 0.11792404215662944 +401.053681557414 0.5558197970588639 +403.051400482668 0.10684249115159443 +415.106669687654 1.0 +416.107049345269 0.3343846089983622 +417.104122333661 0.16072829222839785 +489.124198650628 0.7880577919119076 +535.10922525834 0.17951802003040962 +550.163296442538 0.22193082425956692 +551.161445828019 0.11285226875001307 +564.146181690587 0.10968283775320925 +623.183150220198 0.24882510323783946 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C008 +RETENTION_TIME: 383.25 +RETENTION_INDEX: 2436.111111 +CHARGE: -1 +NUM PEAKS: 10 +167.06348032557 0.2012680241749571 +169.042872715042 0.22527813564183466 +185.073952424469 0.1146092209329471 +224.061333736415 0.637856954108077 +241.084284214072 0.5378362429201462 +243.086918863664 0.8440889152136807 +245.102418520421 1.0 +257.113614660022 0.7014464407039914 +258.111154671539 0.45403443749116 +315.119168534318 0.2802677742648726 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C001 +RETENTION_TIME: 268.99 +RETENTION_INDEX: 1800.989583 +CHARGE: -1 +NUM PEAKS: 7 +147.065597668017 0.20713460605355152 +149.044686744287 0.15021454193335101 +183.047097257536 0.2756365347787095 +257.066031671279 0.16716705800250425 +273.097313808265 1.0 +274.099806030141 0.1382750943677773 +347.116266654718 0.10796331331103011 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C010 +RETENTION_TIME: 271.76 +RETENTION_INDEX: 1815.416667 +CHARGE: -1 +NUM PEAKS: 12 +76.0323849976885 0.5337096603553363 +107.129167494293 0.17750725429827036 +120.05545372843 0.732323548309492 +132.054968772294 0.6582449478277536 +136.084083848357 0.18110012219874336 +138.177598969977 0.10980088538234019 +311.387345297053 0.3149229368865709 +312.394070075839 1.0 +313.396963036504 0.1996701454734163 +329.397982197985 0.17215789049120694 +330.403963356557 0.5441264876224288 +331.407288294656 0.1075489761979763 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C009 +RETENTION_TIME: 224.1 +RETENTION_INDEX: 1606.578947 +CHARGE: -1 +NUM PEAKS: 5 +128.088974937905 0.30238672398872746 +142.104728421893 0.13125344469355718 +230.102912184687 0.13629903834332716 +246.13394892703 1.0 +247.135560589937 0.1027800448922141 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C011 +RETENTION_TIME: 322.28 +RETENTION_INDEX: 2083.777778 +CHARGE: -1 +NUM PEAKS: 8 +191.091545005862 0.3661694612326083 +204.099524919261 0.1379655416395176 +217.107439740029 0.8659676702439103 +221.084188869749 0.13224939836684152 +265.110639707297 0.12404535021125133 +305.141591931944 1.0 +306.142075983677 0.19894438269593562 +318.149353523284 0.5161780338363837 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C013 +RETENTION_TIME: 471.03 +RETENTION_INDEX: 3168.684211 +CHARGE: -1 +NUM PEAKS: 6 +78.0464517452347 0.13019193533313522 +155.087332200892 0.16981875175936348 +207.101729466849 1.0 +313.053036971607 0.12108100658431745 +353.320009154806 0.2895861096886366 +624.30876303981 0.14852029190801175 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C041 +RETENTION_TIME: 122.44 +RETENTION_INDEX: 1079.198718 +CHARGE: -1 +NUM PEAKS: 1 +116.088997408008 1.0 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C050 +RETENTION_TIME: 128.53 +RETENTION_INDEX: 1117.761905 +CHARGE: -1 +NUM PEAKS: 1 +102.073359041231 1.0 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C069 +RETENTION_TIME: 130.09 +RETENTION_INDEX: 1125.190476 +CHARGE: -1 +NUM PEAKS: 8 +134.021244935394 0.18281979746493143 +147.080421965043 0.3683858038115624 +150.063347848235 0.3819412967180294 +160.024341555837 0.47490746193406086 +162.08910170411 0.27673768751964994 +205.093030465047 0.4012248032560693 +220.081704158572 1.0 +235.106747182104 0.7075533165463641 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C014 +RETENTION_TIME: 149.98 +RETENTION_INDEX: 1221.770833 +CHARGE: -1 +NUM PEAKS: 3 +171.076628128387 0.12948055972335312 +173.056092525207 0.18246134144138665 +189.087411152082 1.0 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C029 +RETENTION_TIME: 153.57 +RETENTION_INDEX: 1240.46875 +CHARGE: -1 +NUM PEAKS: 3 +116.052564867506 1.0 +132.029600927707 0.12689829410321965 +132.083789233333 0.3507407248532744 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C006 +RETENTION_TIME: 156.39 +RETENTION_INDEX: 1255.15625 +CHARGE: -1 +NUM PEAKS: 3 +299.071009675447 1.0 +300.071429803414 0.18238770448690378 +301.067910960327 0.1010859779315089 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C037 +RETENTION_TIME: 164.57 +RETENTION_INDEX: 1297.760417 +CHARGE: -1 +NUM PEAKS: 5 +100.05774324508 0.2640634433277411 +248.131422378151 1.0 +249.13338272019 0.13626147358910293 +250.129606017071 0.10544247518600247 +276.123899136767 0.2316578131836258 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C021 +RETENTION_TIME: 174.46 +RETENTION_INDEX: 1347.777778 +CHARGE: -1 +NUM PEAKS: 2 +188.092123859557 0.22427894608758192 +204.123376447631 1.0 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C016 +RETENTION_TIME: 179.44 +RETENTION_INDEX: 1372.929293 +CHARGE: -1 +NUM PEAKS: 8 +86.0420870540736 0.14945671155389056 +101.065578958178 0.38460790646924553 +117.07243604453 0.21780772027403505 +202.107788980815 0.221403432906865 +218.138865175698 1.0 +219.139434277936 0.1075561928722313 +291.150168877686 0.5653688812888795 +292.157980784891 0.267360231844464 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C025 +RETENTION_TIME: 220.4 +RETENTION_INDEX: 1588.172043 +CHARGE: -1 +NUM PEAKS: 8 +114.073423022262 0.3510348526545719 +143.06934696188 0.10927844891475376 +154.992258346541 0.10405629672656505 +157.089745216771 1.0 +158.089661285724 0.11545470448077229 +211.000467232136 0.6648097091079893 +257.113532295932 0.20995028751331699 +258.097829676371 0.5843825936506575 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C015 +RETENTION_TIME: 235.46 +RETENTION_INDEX: 1656.403509 +CHARGE: -1 +NUM PEAKS: 12 +116.088989702621 0.9091030705656789 +132.083778515899 0.8268089427856212 +142.085157136161 0.10472685970832744 +159.070534507671 0.19930942887465936 +190.088324913941 0.16432662708724907 +202.073511069937 0.2387199401868606 +231.133869389741 1.0 +233.13059513764 0.2279273153750065 +245.089202126751 0.11091993520834556 +258.120872110843 0.3702847471021513 +326.108780005433 0.4247496645479584 +327.10935199278 0.1001523664941656 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C007 +RETENTION_TIME: 255.61 +RETENTION_INDEX: 1743.632479 +CHARGE: -1 +NUM PEAKS: 8 +211.000507408305 0.13771709294028295 +299.071055799686 1.0 +300.071132690599 0.16807785518057589 +301.067944921725 0.10086368832147423 +315.102720545797 0.2203363510046821 +341.081343197731 0.13014989147872946 +357.112852227816 0.6672091430072905 +358.114507264212 0.14479908819241874 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C042 +RETENTION_TIME: 271.39 +RETENTION_INDEX: 1813.489583 +CHARGE: -1 +NUM PEAKS: 3 +73.0496913278189 0.11921549545569324 +157.11542090916 1.0 +256.1657476594 0.7086701994964388 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C004 +RETENTION_TIME: 281.14 +RETENTION_INDEX: 1864.270833 +CHARGE: -1 +NUM PEAKS: 17 +89.0417212260272 0.23494942333280977 +103.057402645866 0.5807959275528142 +117.036565950721 0.195878147097498 +133.067622940029 0.12195542653444963 +142.068329871816 0.12943746448551907 +173.086694269178 0.1574631467177065 +189.076169715928 0.6454680747121982 +201.099984383691 0.1333409282508609 +218.106794379465 0.2618440459183208 +218.111164744607 0.2702417190442399 +219.10442246025 0.15667241256319706 +221.084059323829 0.10550270199390377 +262.130014540454 0.1572449159296949 +277.147232129808 0.6023794508488612 +307.157207611693 1.0 +308.157842265781 0.20296183914530946 +364.17811863351 0.26193844673334576 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C002 +RETENTION_TIME: 290.89 +RETENTION_INDEX: 1915.052083 +CHARGE: -1 +NUM PEAKS: 10 +128.089034552709 0.13393450828356335 +154.091894366848 1.0 +155.099727288506 0.16301363962551516 +156.120166450827 0.8964227397337443 +157.121496619714 0.11524274314282705 +174.112663155196 0.6979089115399124 +175.112170691358 0.10365581998712499 +230.11510202532 0.1894451089787137 +238.119217265137 0.11784457514528428 +254.15027250779 0.44050065293076174 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C032 +RETENTION_TIME: 293.8 +RETENTION_INDEX: 1930.208333 +CHARGE: -1 +NUM PEAKS: 32 +97.0284464523265 0.2278586602612056 +101.057276691524 0.3232446066318834 +101.061050318588 0.3098315932617995 +102.0545547641 0.23872085130908302 +117.056256394175 0.2563727423019611 +135.062499714989 0.610468971931167 +144.053477738533 0.1808385803683561 +161.041476402708 0.15262465982172557 +169.079018375922 0.24157261759031765 +175.055505897625 0.12086777797990718 +176.052466278487 0.3242887065792819 +180.090606856118 0.3115580689153444 +184.087743496986 0.12775930445925554 +193.067673166181 0.2323651276187658 +218.07617589558 0.12327466654628201 +218.090165214098 0.6013726185000988 +221.102841025724 0.31892447201821295 +248.091817520042 0.12711322716734588 +250.071128737698 0.5267387288549967 +264.123968255395 0.39933671908991425 +265.107288629308 1.0 +266.111080001919 0.33022892814390054 +267.086687778924 0.4317695975596007 +268.129715772248 0.40828253423088334 +282.159255908762 0.23589178977215722 +283.154778825553 0.2837786020596094 +296.160515979017 0.1696577271731348 +305.105780505281 0.2570551843186925 +321.153363611387 0.6273764072482084 +329.141929921441 0.20313909535094765 +332.158873244121 0.18148608996890206 +421.207975743072 0.32129868272829276 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C039 +RETENTION_TIME: 294.04 +RETENTION_INDEX: 1931.458333 +CHARGE: -1 +NUM PEAKS: 2 +218.102502561969 1.0 +280.154644213041 0.13786253760260658 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C033 +RETENTION_TIME: 308.58 +RETENTION_INDEX: 2007.666667 +CHARGE: -1 +NUM PEAKS: 10 +256.093861318806 0.12095478415003581 +278.101525992935 0.15768053111842914 +279.108770697625 0.25425880273214385 +283.084961315329 0.1085021396062658 +294.132890613133 0.38455772263815524 +295.103547633807 0.301451080877451 +353.127560017149 1.0 +354.128795201405 0.3419191005982325 +355.122537504109 0.32743502293635307 +371.138589402205 0.10100574358494285 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C003 +RETENTION_TIME: 319.68 +RETENTION_INDEX: 2069.333333 +CHARGE: -1 +NUM PEAKS: 13 +87.0553285125512 0.10115088599419486 +89.0417142929142 0.10119698871156718 +129.036692025662 0.16682998898622317 +129.072869578599 0.48768164401120506 +157.067778706704 0.41578306919330404 +158.063049350607 0.10888564299681715 +201.105247648349 0.16339756199767852 +205.107609165375 0.3935261020828755 +213.105228486782 0.10078266134531969 +274.128730992046 0.19010295671003505 +319.157101342607 1.0 +320.158352325734 0.2403087341353364 +321.153241677135 0.10198445922233665 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C040 +RETENTION_TIME: 321.31 +RETENTION_INDEX: 2078.388889 +CHARGE: -1 +NUM PEAKS: 12 +97.0397339680025 0.11099759011472106 +114.054970932673 0.1240782549223335 +116.052581648017 0.2987418864554027 +127.057390248286 0.11650242013498617 +171.094683162695 0.674242330432969 +173.086678279934 0.6397516288171441 +179.063456376317 0.1162542131323335 +204.1102479839 0.15137553405192403 +207.032182874338 1.0 +243.114688975684 0.4477418503699622 +255.11588382923 0.12928333127252975 +285.144932643761 0.19885463693265196 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C043 +RETENTION_TIME: 322.55 +RETENTION_INDEX: 2085.277778 +CHARGE: -1 +NUM PEAKS: 16 +200.09747430305 0.11277878621444011 +231.116037759149 0.18900849057651525 +271.118058631062 0.12316121814137056 +320.145969537816 1.0 +322.141612926358 0.10504515052606603 +353.091465715207 0.1124859344796546 +367.143453851581 0.33099543082613375 +379.161056373234 0.13164083512518757 +382.168034222366 0.3009804764816402 +419.192353431449 0.18389530392261166 +442.162856005418 0.36515463477874716 +443.158896747995 0.1680088647615012 +456.186266752889 0.45283153424528616 +457.187818940189 0.17820218446307576 +507.225806261072 0.17363575402720918 +508.226752580767 0.10976674560115059 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C106 +RETENTION_TIME: 327.31 +RETENTION_INDEX: 2113.024691 +CHARGE: -1 +NUM PEAKS: 3 +107.060453875425 0.10232574867192076 +342.191499357712 0.13818611585201976 +352.14363537673 1.0 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C048 +RETENTION_TIME: 332.6 +RETENTION_INDEX: 2145.679012 +CHARGE: -1 +NUM PEAKS: 15 +170.086332975955 0.24387834542173153 +249.09266209649 0.10108767544176506 +265.10006445182 0.6932233056532271 +280.122070170931 0.16878402490714745 +326.189386870785 1.0 +365.164412462921 0.2542560761148492 +401.210234296709 0.18676118345896756 +402.208423769061 0.15087449145103332 +407.175441272852 0.15475381331317115 +428.20358106623 0.2867725642677571 +429.204289307621 0.1373688856604778 +430.199491300068 0.12038825711655168 +477.244130747149 0.18174147156826556 +478.247323567868 0.13698172374059805 +479.242460163612 0.22163003530689754 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C031 +RETENTION_TIME: 343.13 +RETENTION_INDEX: 2209.611111 +CHARGE: -1 +NUM PEAKS: 3 +202.104399178954 1.0 +203.108034494641 0.12417747403132066 +291.150224848427 0.16862913775794397 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C023 +RETENTION_TIME: 350.31 +RETENTION_INDEX: 2249.5 +CHARGE: -1 +NUM PEAKS: 18 +181.079090288901 0.17549717872174325 +195.094738008829 0.15631496794636113 +197.110298763064 0.3003771701274095 +209.074856013102 0.2763431171506223 +222.081884374246 0.19013940797043805 +222.105547760039 0.3095384498344639 +225.105381556765 0.398504654585965 +250.100377911659 0.16210221960223087 +284.089633213583 0.2091940170851984 +294.104467454403 0.15460461159976388 +296.089123702051 0.14481619547996752 +311.160339268322 1.0 +312.162791273021 0.13094253712755102 +336.155480659395 0.2200189140011492 +337.163122984553 0.14798643689442573 +340.149205503343 0.16668873136647 +356.129478542785 0.4127151689700663 +371.129225115983 0.16452837685092797 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C017 +RETENTION_TIME: 363.28 +RETENTION_INDEX: 2321.555556 +CHARGE: -1 +NUM PEAKS: 29 +96.0444072131039 0.2877354063243252 +112.039308708706 0.1734269031238527 +152.034126557822 0.552505997094833 +160.039220578349 0.840860491324405 +166.050528490317 0.17159078647022205 +168.059981182251 0.11851536386419143 +178.04953633373 0.21045898446853 +186.094306390545 0.6467117403866107 +187.097681648484 0.15732913627148945 +199.065318185637 0.2102728749980047 +200.04959610159 0.16812297476335658 +207.047215024998 0.29689739652337704 +209.062482948667 0.11800321164620813 +228.104835108508 0.33142888885341676 +234.058024007269 0.10604429262374894 +235.041774349505 0.25313018021613165 +242.114336943818 0.5293364023815985 +251.073039314037 0.10392736443883985 +252.068681412175 0.11503130876179227 +262.106485915524 0.18586633039092054 +270.073861516055 0.13097315434099 +283.082109287145 0.3172965473207017 +286.104988585487 1.0 +287.107464137544 0.25690000159624565 +333.122988617868 0.1068244097881782 +339.155423098214 0.5298235765479592 +374.14466736748 0.12056203170143821 +397.131397320935 0.13408606317940205 +462.216349668248 0.17704345938352994 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C035 +RETENTION_TIME: 419.04 +RETENTION_INDEX: 2687.619048 +CHARGE: -1 +NUM PEAKS: 2 +204.099626323395 1.0 +361.168017007879 0.1653680228342615 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C047 +RETENTION_TIME: 422.18 +RETENTION_INDEX: 2713.859649 +CHARGE: -1 +NUM PEAKS: 8 +84.0808191171686 1.0 +98.0964571576452 0.15522891416380166 +112.112091323483 0.1557127307689713 +155.107952200175 0.29672010420748607 +183.13107483676 0.16086445946425787 +229.155358701312 0.2159839475719858 +257.186632571696 0.1598654545259845 +374.181671825121 0.13141815925120268 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C024 +RETENTION_TIME: 424.04 +RETENTION_INDEX: 2730.175439 +CHARGE: -1 +NUM PEAKS: 2 +174.112715553449 1.0 +175.112210626881 0.13556823348070432 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C022 +RETENTION_TIME: 424.58 +RETENTION_INDEX: 2734.912281 +CHARGE: -1 +NUM PEAKS: 6 +116.089026787899 0.6579882206689833 +142.104767574255 0.2127980419297305 +144.120327874097 1.0 +156.120247878266 0.17502097373265016 +160.097244503421 0.24365566942283307 +172.0972937679 0.2877341841896539 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C030 +RETENTION_TIME: 429.44 +RETENTION_INDEX: 2777.54386 +CHARGE: -1 +NUM PEAKS: 17 +81.0335514238126 0.25416242551513457 +255.086554559247 0.1988734821111707 +315.102721812664 0.8581505299547239 +316.102389737487 0.16809913996556927 +317.081716363089 0.14703495152281612 +317.141985119681 0.12734660486932362 +342.149036618437 0.19276549761494 +343.15728471608 0.2216214975427697 +345.13655980155 0.15961125593589198 +371.129441802782 0.18617321145727878 +445.147122221048 0.4614079101700023 +446.149390657122 0.19409363361680051 +447.142657769277 0.15380009470822023 +461.178812403343 1.0 +462.180517288488 0.3541879106501183 +463.176454840769 0.14841948967957155 +533.219885049753 0.11324535896846633 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C038 +RETENTION_TIME: 442.98 +RETENTION_INDEX: 2907.222222 +CHARGE: -1 +NUM PEAKS: 29 +99.0804884227928 0.14167705576294404 +106.065225480003 0.3942188745958433 +117.07012981231 1.0 +118.065215169466 0.3903128989971802 +128.062047037701 0.3077384510615469 +143.088680889014 0.9839978186770905 +148.075647089784 0.3303151431747677 +167.088723643923 0.3308140853792273 +169.104319112695 0.4828094890202394 +185.095395837561 0.15837351569452537 +185.132380916644 0.1488431530119674 +193.104078598795 0.19615501999730434 +211.111807798743 0.397400737745717 +211.148156111988 0.2988700986353674 +212.110165228441 0.3003297436082436 +226.089535059062 0.6721620836237227 +233.102515965042 0.3514564469091544 +255.122979031483 0.3499792291847549 +273.167378839384 0.14019899702524743 +351.217488143476 0.1259340393271097 +392.214532169021 0.10583691999683956 +393.227141019897 0.26119447348030556 +481.262106443751 0.2843429661078281 +482.264034187953 0.10313744436863029 +484.280021734427 0.13331118664984346 +552.348366341111 0.1011296800453439 +566.351974463013 0.1216055652063061 +567.27727231121 0.2152010497616502 +568.279454709462 0.15138248200286875 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C026 +RETENTION_TIME: 466.68 +RETENTION_INDEX: 3130.526316 +CHARGE: -1 +NUM PEAKS: 27 +136.039304645197 0.6668951318611679 +159.047273175015 0.2611781083751692 +167.033840626288 0.18826372210077758 +187.078483525238 0.14661625332592093 +192.066380296325 0.24281655135005686 +196.060509740673 0.35581828024727 +208.060638207996 0.15726260800613487 +227.073605801185 0.22659390680359184 +234.074893224332 0.4359968138843854 +259.141764658932 0.6679120472749335 +270.115652387086 0.5024783934851609 +298.110609077946 0.9713279853030223 +299.113567689431 0.257794637845211 +300.144316983652 1.0 +310.11043214709 0.12137368421732941 +324.12633578117 0.4678889040474385 +358.149702869035 0.3831377762924749 +376.161028159043 0.21014673358520028 +414.176139400716 0.266583512033832 +415.178595464901 0.18438072448231496 +478.210856498545 0.5425429395294904 +504.22591790075 0.42118144678132874 +505.229611771036 0.2818708799444046 +506.224401680961 0.12155714379552926 +552.266802257116 0.18241663473383055 +594.27700383899 0.1453735460277608 +595.281245956406 0.15980477903241216 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C005 +RETENTION_TIME: 470.86 +RETENTION_INDEX: 3167.192982 +CHARGE: -1 +NUM PEAKS: 28 +77.0385664511503 0.10373451506846496 +91.0542569755102 0.5165039983435139 +120.093363991862 0.10968442910380573 +129.072703863173 1.0 +149.13252530075 0.14112886513701356 +157.10102000482 0.12379516318226066 +159.116757656893 0.31071241016327067 +160.124577046282 0.15604851328987246 +161.132408952607 0.18549688768084258 +163.147965907767 0.18116049571424378 +171.116827012348 0.11035186546615654 +173.132450599756 0.15412660452360122 +199.148125910147 0.10593325881919821 +203.179597701892 0.15663525298604428 +213.163606081894 0.167960987446815 +217.19503711512 0.1368235229106653 +219.210613084576 0.10786394908582858 +233.225592367444 0.1256827503131751 +247.241903470725 0.20616325369199948 +255.210974513013 0.3175213629802995 +328.312060049446 0.18932521058258608 +329.320206601031 0.6263015164798371 +330.323340895114 0.20207975925915925 +354.32383876836 0.12775509972781643 +368.34317293615 0.5614660966440764 +369.347017588821 0.1950344074848042 +443.370317749092 0.11166226248014645 +458.394395914106 0.19979742191478692 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C034 +RETENTION_TIME: 472.04 +RETENTION_INDEX: 3177.54386 +CHARGE: -1 +NUM PEAKS: 26 +79.054276509157 0.5795993111435284 +79.9256271001622 0.41763065875110794 +81.0699028490817 0.7564582076337064 +81.9236143390691 0.40590735252288457 +83.0855197742773 0.20820618213765132 +93.0699125441727 0.6385176421137845 +95.0855228641286 0.9924853233750849 +97.1012304653706 0.16913488352905443 +105.069966409147 0.9485130572260605 +106.077731236607 0.10131525696957949 +109.101180470828 0.5590165145064263 +111.116884954921 0.150258970789803 +115.054173067603 0.21371335928573482 +117.069989480068 0.4942899883940035 +118.077691617587 0.10448844951956063 +119.085572568403 0.8621783003128939 +123.11679448774 0.30270844794738233 +128.061976196738 0.13311338550250384 +131.085646471898 0.5608894003827566 +133.1012370695 0.6001958933722773 +135.116884989063 0.5024686154449652 +143.085500237204 0.45043599779232774 +145.101085467268 1.0 +147.116848701127 0.5185789936304243 +154.078965344867 0.12597517395456323 +158.107366995179 0.12337803287471541 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C046 +RETENTION_TIME: 473.25 +RETENTION_INDEX: 3188.157895 +CHARGE: -1 +NUM PEAKS: 15 +169.091814824045 0.18658628295598553 +181.067404235639 0.12949118524666617 +224.0738886392 0.12987858489443269 +243.122997622351 1.0 +250.089657359438 0.13759362622546123 +254.084524085365 0.23169259846429924 +270.134154286255 0.1298761014080423 +292.1001454618 0.11521944909536161 +356.134491294237 0.27836782318468534 +382.15043389183 0.2874941026284154 +402.194149068429 0.13420032368186718 +472.200233326038 0.14973598480193553 +473.201914910151 0.10261774245320579 +562.252270006814 0.23853614201995008 +563.252100037042 0.10533483405368169 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C036 +RETENTION_TIME: 475.39 +RETENTION_INDEX: 3206.269841 +CHARGE: -1 +NUM PEAKS: 12 +251.037265753883 0.1923204019726969 +271.118092199178 0.35173896289685075 +326.965485885604 0.18168291977417092 +341.017166438337 1.0 +387.002440614842 0.2276106002610612 +387.071811234133 0.2640829284223268 +401.053626852815 0.7996067705352342 +417.103726002997 0.1614350129496337 +461.090278099879 0.3610737275549016 +491.122509223354 0.15588061015990426 +535.109167132583 0.16954073304788334 +623.183374016273 0.2188519154496254 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C027 +RETENTION_TIME: 553.98 +RETENTION_INDEX: 3689.428571 +CHARGE: -1 +NUM PEAKS: 14 +82.0732795848055 0.14597213590780433 +84.0570203051836 0.36293183328132333 +96.0889137639502 0.20354431987375599 +125.132499434281 0.13869063936137221 +137.132564763949 0.189718689531089 +165.163722354008 0.10163959039417449 +239.094687744633 0.3957482944481931 +279.071777922903 0.22398736863592483 +283.245428279181 0.17222128048913796 +295.103228182222 0.13435688324098455 +311.276719257874 1.0 +312.280109979739 0.2264820018202016 +313.282260329117 0.11354079413912678 +503.107984232703 0.12364858030473949 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C120 +RETENTION_TIME: 685.09 +RETENTION_INDEX: 4126.458333 +CHARGE: -1 +NUM PEAKS: 10 +75.0229692071453 0.14841583664975824 +93.0698779063908 0.10726835566809347 +103.054293606216 1.0 +105.03356058112 0.13324114158817163 +107.049209583129 0.17454941762725165 +117.070003671357 0.7934234821517164 +131.085664276014 0.20791297364024858 +152.061836547775 0.12880393299294726 +165.069686482543 0.2091745120879006 +167.085333294048 0.15638815101608744 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C028 +RETENTION_TIME: 686.64 +RETENTION_INDEX: 4131.071429 +CHARGE: -1 +NUM PEAKS: 2 +225.042800158645 1.0 +227.022154115241 0.18450538600151326 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C045 +RETENTION_TIME: 687.16 +RETENTION_INDEX: 4132.619048 +CHARGE: -1 +NUM PEAKS: 28 +105.999073433196 0.2567038550772628 +160.953991092503 0.17738474207544155 +177.984755523284 0.21393788178611375 +180.00042964013 0.20030669413080554 +180.943758608915 0.4261904641405732 +180.961381219577 0.19044664411406823 +195.995454001979 0.4349696378594456 +196.992752093539 0.3065603768824057 +197.974508055988 0.395078144825856 +198.95441899853 0.20984023997622794 +212.970014961884 0.312364140356306 +213.006147303489 0.3451086913299261 +214.98560992714 0.5058106319186024 +220.957069324217 0.1741467403445935 +222.936453968368 0.1925777417566011 +229.019119616188 1.0 +230.00074243328 0.4313373151032761 +236.98832473252 0.17144823687024496 +240.946899738586 0.37016492220221137 +253.982966844011 0.2619026170220304 +269.977845781938 0.369206087321791 +270.975426915952 0.26702156040941716 +270.993770069105 0.5558156567281477 +297.079403794841 0.3276080388276794 +298.934550867121 0.27505460413538213 +328.980928284848 0.30053783536988743 +330.960641905517 0.36106011190503906 +372.953096157169 0.24565144306023193 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C018 +RETENTION_TIME: 687.52 +RETENTION_INDEX: 4133.690476 +CHARGE: -1 +NUM PEAKS: 9 +209.011554808631 0.6525630494040975 +209.029113642814 0.10839584784422365 +210.990970491228 0.15000447517519525 +226.041539764125 0.3130785916148705 +227.039590062704 0.17080278851135594 +265.020169474237 0.2407632085362116 +281.051364215883 1.0 +282.049803555434 0.21798058347517868 +285.009414657485 0.12222513080126347 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C012 +RETENTION_TIME: 687.83 +RETENTION_INDEX: 4134.613095 +CHARGE: -1 +NUM PEAKS: 27 +121.046741626167 0.12537265500763864 +192.997735629267 0.1940732067111916 +205.016711322548 0.12056941717717026 +209.098935410027 0.12559326156418593 +213.05754958053 0.27142481482801556 +253.016653119059 0.8938154160284864 +271.027137265637 0.1375157398831428 +284.047997947258 0.1709644868199992 +325.985953604199 0.17320279707305308 +327.03525664153 1.0 +328.035343658 0.26668492712822667 +345.046169172075 0.17928530473894783 +359.09769204202 0.2008606829314974 +360.028136457829 0.21741111817985187 +387.002413998209 0.2632563912022333 +387.071825807939 0.3071277807533759 +402.055174276849 0.2538777644377674 +461.090256355859 0.3629780005380489 +462.091555156095 0.14179921776218857 +475.072310244956 0.27595658697326014 +476.143434019655 0.2650001066007337 +477.140480798609 0.10059042565917092 +490.12632015072 0.3700192231231476 +491.122346777972 0.20934752539009766 +549.162553092955 0.5034364902937184 +563.144239233773 0.2590935918637112 +624.183209223215 0.1451500409395642 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C020 +RETENTION_TIME: 687.99 +RETENTION_INDEX: 4135.089286 +CHARGE: -1 +NUM PEAKS: 24 +194.053642118165 0.17149988589657134 +212.061782732582 0.3408023706085241 +267.034768010352 0.14461973681405008 +267.068824022318 0.9059077886912253 +310.970568727813 0.10207376981761378 +325.055731606087 0.2492913881575955 +327.965549188207 0.17771113517875153 +339.03821058645 0.2164141235131004 +342.996634492902 0.12864401601229136 +345.115297423962 0.12858631941521836 +358.067243216398 0.11516054657713713 +361.025211906011 0.21277786650130676 +388.003000430725 0.1117630757647746 +388.073272089579 0.1379380986368877 +399.005054559559 0.13523814605127854 +401.984326631505 0.18236859257167579 +402.98179623463 0.11632404563967355 +416.036473280551 0.23580021278191537 +417.033665098569 0.13482894754843827 +430.088321970134 0.3515024935084798 +431.085366629672 0.22490708219361874 +475.14184210128 1.0 +565.143723544965 0.11382519851041557 +625.181479977537 0.1264407374154073 +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/similarity/spec2vec/model.json Tue Jun 27 14:25:01 2023 +0000 @@ -0,0 +1,1 @@ +{"vector_size": 100, "index_to_key": ["peak@95.05", "peak@91.05", "peak@92.05", "peak@115.05", "peak@125.02", "peak@89.04", "peak@173.51", "peak@93.06", "peak@105.07", "peak@105.05", "peak@155.06", "peak@111.04", "peak@120.04", "peak@110.07", "peak@106.07", "peak@118.07", "peak@127.02", "peak@119.06", "peak@119.09", "peak@110.05", "peak@137.02", "peak@149.02", "peak@142.07", "peak@94.07", "peak@107.05", "peak@103.05", "peak@138.08", "peak@96.06", "peak@85.05", "peak@96.04", "peak@158.98", "peak@117.06", "peak@129.07", "peak@139.01", "peak@143.06", "peak@129.01", "peak@120.08", "peak@146.06", "peak@128.06", "peak@119.05", "peak@123.00", "peak@104.05", "peak@131.06", "peak@123.04", "peak@105.04", "peak@163.03", "peak@109.07", "peak@138.99", "peak@117.07", "peak@144.06", "peak@170.10", "peak@110.06", "peak@95.09", "peak@145.06", "peak@85.08", "peak@147.08", "peak@137.06", "peak@151.03", "peak@133.06", "peak@97.04", "peak@165.05", "peak@114.07", "peak@175.03", "peak@132.08", "peak@139.03", "peak@107.09", "peak@99.00", "peak@141.01", "peak@140.03", "peak@113.02", "peak@158.05", "peak@113.08", "peak@109.08", "peak@122.06", "peak@130.07", "peak@168.09", "peak@156.07", "peak@141.07", "peak@167.07", "peak@153.07", "peak@136.04", "peak@165.07", "peak@98.06", "peak@161.06", "peak@164.03", "peak@93.07", "peak@128.05", "peak@157.08", "peak@116.06", "peak@172.99", "peak@86.04", "peak@116.03", "peak@124.08", "peak@118.05", "peak@134.06", "peak@116.05", "peak@150.02", "peak@174.97", "peak@135.08", "peak@184.12", "peak@128.08", "peak@129.05", "peak@100.05", "peak@99.07", "peak@152.06", "peak@148.04", "peak@134.10", "peak@152.07", "peak@121.04", "peak@176.04", "peak@130.03", "peak@94.04", "peak@147.94", "peak@182.08", "peak@121.07", "peak@134.07", "peak@136.08", "peak@186.08", "peak@168.07", "peak@122.10", "peak@123.06", "peak@124.06", "peak@125.01", "peak@91.03", "peak@102.04", "peak@183.06", "peak@91.04", "peak@125.06", "peak@90.03", "peak@130.04", "peak@126.01", "peak@165.10", "peak@93.03", "peak@108.08", "peak@139.07", "peak@148.08", "peak@125.08", "peak@191.06", "peak@122.07", "peak@113.04", "peak@108.06", "peak@191.07", "peak@183.08", "peak@133.09", "peak@159.09", "peak@158.08", "peak@144.08", "peak@114.09", "peak@143.07", "peak@161.10", "peak@150.09", "peak@108.04", "peak@170.07", "peak@132.07", "peak@153.08", "peak@107.07", "peak@163.08", "peak@145.05", "peak@145.10", "peak@131.09", "peak@133.10", "peak@209.06", "peak@120.06", "peak@178.05", "peak@145.03", "peak@172.97", "peak@186.97", "peak@157.09", "peak@164.07", "peak@168.02", "peak@164.04", "peak@133.05", "peak@132.04", "peak@177.05", "peak@102.05", "peak@166.07", "peak@167.09", "peak@190.04", "peak@155.09", "peak@189.05", "peak@142.08", "peak@185.07", "peak@147.07", "peak@160.08", "peak@141.06", "peak@135.04", "peak@131.07", "peak@95.06", "peak@149.06", "peak@159.04", "peak@162.07", "peak@208.96", "peak@130.08", "peak@155.07", "peak@106.03", "peak@98.10", "peak@123.02", "peak@219.03", "peak@109.03", "peak@172.96", "peak@139.05", "peak@124.98", "peak@113.00", "peak@142.99", "peak@147.04", "peak@169.10", "peak@99.04", "peak@146.07", "peak@125.05", "peak@176.03", "peak@141.02", "peak@180.10", "peak@102.06", "peak@136.01", "peak@226.17", "peak@215.03", "peak@147.06", "peak@184.99", "peak@99.08", "peak@164.11", "peak@198.08", "peak@208.13", "peak@165.06", "peak@151.11", "peak@192.10", "peak@308.00", "peak@223.01", "peak@156.09", "peak@109.10", "peak@155.00", "peak@132.96", "peak@125.00", "peak@208.10", "peak@171.03", "peak@159.07", "peak@158.04", "peak@159.97", "peak@127.10", "peak@163.04", "peak@142.12", "peak@216.03", "peak@171.04", "peak@148.09", "peak@158.07", "peak@180.03", "peak@144.07", "peak@148.11", "peak@121.09", "peak@127.99", "peak@140.05", "peak@217.02", "peak@87.08", "peak@166.12", "peak@206.08", "peak@179.07", "peak@107.06", "peak@242.08", "peak@162.04", "peak@150.01", "peak@160.11", "peak@110.10", "peak@115.08", "peak@86.10", "peak@138.09", "peak@223.08", "peak@205.06", "peak@124.11", "peak@162.09", "peak@140.11", "peak@143.09", "peak@146.10", "peak@87.04", "peak@171.06", "peak@86.06", "peak@148.06", "peak@160.13", "peak@138.07", "peak@181.08", "peak@116.07", "peak@151.07", "peak@150.08", "peak@149.04", "peak@167.11", "peak@158.12", "peak@166.10", "peak@152.08", "peak@199.11", "peak@184.09", "peak@183.09", "peak@121.06", "peak@177.04", "peak@150.10", "peak@169.08", "peak@194.08", "peak@157.07", "peak@156.06", "peak@97.10", "peak@141.05", "peak@122.04", "peak@134.02", "peak@137.07", "peak@138.01", "peak@109.01", "peak@157.10", "peak@133.08", "peak@165.09", "peak@118.04", "peak@153.00", "peak@111.08", "peak@197.10", "peak@154.07", "peak@190.97", "peak@199.08", "peak@246.03", "peak@102.09", "peak@105.06", "peak@218.04", "peak@97.07", "peak@95.01", "peak@129.06", "peak@162.06", "peak@194.10", "peak@191.03", "peak@180.08", "peak@147.12", "peak@124.09", "peak@182.13", "peak@163.06", "peak@141.00", "peak@248.03", "peak@178.02", "peak@181.07", "peak@195.09", "peak@203.11", "peak@210.07", "peak@129.09", "peak@225.09", "peak@127.11", "peak@128.12", "peak@124.04", "peak@194.07", "peak@112.09", "peak@201.04", "peak@97.06", "peak@288.00", "peak@287.08", "peak@185.10", "peak@125.07", "peak@272.03", "peak@200.04", "peak@240.06", "peak@219.09", "peak@139.09", "peak@85.07", "peak@200.06", "peak@103.03", "peak@101.06", "peak@180.11", "peak@184.07", "peak@158.10", "peak@127.01", "peak@175.08", "peak@132.09", "peak@144.14", "peak@183.03", "peak@100.11", "peak@233.01", "peak@145.09", "peak@127.08", "peak@170.05", "peak@186.98", "peak@267.07", "peak@126.13", "peak@139.02", "peak@238.07", "peak@233.06", "peak@182.07", "peak@204.08", "peak@241.05", "peak@179.06", "peak@100.09", "peak@193.03", "peak@178.08", "peak@221.10", "peak@222.10", "peak@88.02", "peak@170.97", "peak@270.00", "peak@161.13", "peak@109.04", "peak@121.08", "peak@124.05", "peak@132.05", "peak@136.05", "peak@142.05", "peak@144.04", "peak@145.07", "peak@252.03", "peak@155.05", "peak@157.05", "peak@251.03", "peak@172.08", "peak@112.06", "peak@167.10", "peak@197.07", "peak@112.08", "peak@92.06", "peak@108.07", "peak@123.09", "peak@152.11", "peak@137.08", "peak@145.08", "peak@149.07", "peak@112.02", "peak@115.00", "peak@167.06", "peak@168.08", "peak@170.08", "peak@171.09", "peak@128.98", "peak@182.10", "peak@193.08", "peak@198.10", "peak@207.09", "peak@211.11", "peak@224.12", "peak@127.07", "peak@195.08", "peak@228.97", "peak@183.12", "peak@192.07", "peak@277.07", "peak@313.04", "peak@279.07", "peak@243.09", "peak@242.06", "peak@238.04", "peak@235.08", "peak@230.04", "peak@229.09", "peak@273.07", "peak@132.06", "peak@216.08", "peak@166.02", "peak@139.99", "peak@112.00", "peak@194.05", "peak@208.05", "peak@109.98", "peak@225.05", "peak@156.08", "peak@169.06", "peak@138.05", "peak@92.03", "peak@223.99", "peak@140.99", "peak@214.01", "peak@126.04", "peak@128.03", "peak@129.04", "peak@144.03", "peak@210.00", "peak@153.05", "peak@156.03", "peak@183.04", "peak@203.04", "peak@145.04", "peak@151.01", "peak@154.04", "peak@157.04", "peak@184.00", "peak@176.97", "peak@188.04", "peak@188.06", "peak@202.04", "peak@225.06", "peak@168.00", "peak@278.99", "peak@185.06", "peak@97.03", "peak@214.06", "peak@170.98", "peak@153.02", "peak@223.06", "peak@108.02", "peak@147.92", "peak@111.07", "peak@152.02", "peak@136.02", "peak@152.09", "peak@97.01", "peak@136.11", "peak@203.02", "peak@166.09", "peak@178.12", "peak@190.12", "peak@115.02", "peak@223.07", "peak@122.02", "peak@162.02", "peak@123.08", "peak@165.02", "peak@142.01", "peak@108.01", "peak@188.99", "peak@124.00", "peak@199.01", "peak@137.10", "peak@211.06", "peak@193.13", "peak@219.04", "peak@210.16", "peak@262.09", "peak@90.04", "peak@111.06", "peak@206.12", "peak@212.11", "peak@240.11", "peak@194.04", "peak@160.05", "peak@133.03", "peak@212.95", "peak@227.96", "peak@204.07", "peak@160.03", "peak@240.95", "peak@254.97", "peak@207.06", "peak@160.04", "peak@315.98", "peak@207.07", "peak@173.03", "peak@350.95", "peak@181.09", "peak@162.01", "peak@251.07", "peak@224.09", "peak@166.05", "peak@131.97", "peak@146.98", "peak@189.02", "peak@123.99", "peak@169.05", "peak@182.04", "peak@179.03", "peak@224.13", "peak@120.05", "peak@187.97", "peak@217.04", "peak@218.05", "peak@167.03", "peak@203.06", "peak@126.10", "peak@154.08", "peak@356.08", "peak@153.04", "peak@160.97", "peak@213.06", "peak@126.99", "peak@195.05", "peak@164.08", "peak@176.05", "peak@119.07", "peak@180.02", "peak@213.09", "peak@167.02", "peak@201.09", "peak@223.03", "peak@124.02", "peak@167.05", "peak@195.06", "peak@171.01", "peak@173.06", "peak@105.03", "peak@309.08", "peak@278.06", "peak@203.07", "peak@171.08", "peak@161.98", "peak@178.06", "peak@168.06", "peak@192.08", "peak@172.09", "peak@101.04", "peak@151.04", "peak@181.05", "peak@152.05", "peak@184.06", "peak@120.07", "peak@104.03", "peak@313.03", "peak@131.05", "peak@143.05", "peak@89.02", "peak@251.00", "peak@232.08", "peak@200.10", "peak@208.15", "peak@306.03", "peak@212.02", "peak@220.99", "peak@221.98", "peak@227.99", "peak@226.04", "peak@213.00", "peak@162.05", "peak@222.00", "peak@284.96", "peak@211.01", "peak@148.03", "peak@192.06", "peak@346.00", "peak@188.03", "peak@183.01", "peak@338.01", "peak@186.01", "peak@194.99", "peak@168.03", "peak@196.00", "peak@197.00", "peak@93.12", "peak@95.10", "peak@101.31", "peak@201.96", "peak@123.01", "peak@102.91", "peak@203.98", "peak@204.96", "peak@141.03", "peak@139.06", "peak@409.68", "peak@206.03", "peak@207.04", "peak@229.00", "peak@209.03", "peak@328.76", "peak@326.77", "peak@103.98", "peak@407.68", "peak@239.00", "peak@229.96", "peak@303.04", "peak@302.03", "peak@256.97", "peak@198.97", "peak@112.07", "peak@257.95", "peak@258.96", "peak@197.98", "peak@261.00", "peak@268.00", "peak@268.99", "peak@102.00", "peak@249.18", "peak@233.15", "peak@156.95", "peak@238.08", "peak@270.98", "peak@274.98", "peak@152.00", "peak@276.97", "peak@163.09", "peak@164.09", "peak@183.07", "peak@298.98", "peak@280.03", "peak@182.06", "peak@282.02", "peak@290.03", "peak@230.01", "peak@316.01", "peak@142.04", "peak@114.06", "peak@118.08", "peak@102.01", "peak@230.97", "peak@231.97", "peak@232.98", "peak@233.99", "peak@236.02", "peak@288.01", "peak@241.00", "peak@87.03", "peak@311.04", "peak@242.01", "peak@246.98", "peak@132.57", "peak@248.98", "peak@268.15", "peak@248.99", "peak@226.11", "peak@169.07", "peak@320.04", "peak@249.99", "peak@180.07", "peak@135.85", "peak@226.09", "peak@318.00", "peak@111.12", "peak@89.07", "peak@93.04", "peak@264.06", "peak@129.02", "peak@100.01", "peak@173.99", "peak@181.02", "peak@182.02", "peak@140.09", "peak@216.99", "peak@140.96", "peak@313.01", "peak@157.01", "peak@172.03", "peak@311.01", "peak@184.03", "peak@187.02", "peak@450.94", "peak@199.02", "peak@142.95", "peak@169.96", "peak@183.98", "peak@167.00", "peak@228.13", "peak@160.98", "peak@172.04", "peak@387.98", "peak@357.04", "peak@104.06", "peak@107.08", "peak@182.05", "peak@177.06", "peak@173.05", "peak@356.03", "peak@154.03", "peak@342.02", "peak@169.04", "peak@156.05", "peak@341.01", "peak@147.09", "peak@328.00", "peak@133.97", "peak@226.98", "peak@200.03", "peak@137.03", "peak@88.04", "peak@232.03", "peak@388.11", "peak@247.03", "peak@94.05", "peak@261.98", "peak@161.99", "peak@262.99", "peak@88.11", "peak@210.11", "peak@199.98", "peak@264.00", "peak@153.09", "peak@294.96", "peak@152.03", "peak@293.99", "peak@139.00", "peak@156.02", "peak@230.99", "peak@297.00", "peak@357.09", "peak@90.95", "peak@256.10", "peak@96.05", "peak@211.03", "peak@149.01", "peak@215.02", "peak@302.14", "peak@217.03", "peak@104.96", "peak@324.05", "peak@194.12", "peak@218.99", "peak@195.16", "peak@298.01", "peak@296.05", "peak@296.06", "peak@168.11", "peak@93.01", "peak@199.05", "peak@201.07", "peak@210.04", "peak@227.03", "peak@229.04", "peak@253.08", "peak@244.10", "peak@163.02", "peak@288.05", "peak@238.10", "peak@242.05", "peak@165.03", "peak@243.02", "peak@257.04", "peak@258.04", "peak@266.09", "peak@270.04", "peak@228.08", "peak@227.07", "peak@174.99", "peak@254.08", "peak@293.00", "peak@270.08", "peak@237.09", "peak@169.99", "peak@169.01", "peak@168.99", "peak@220.10", "peak@238.11", "peak@127.04", "peak@237.12", "peak@237.08", "peak@271.09", "peak@118.09", "peak@100.08", "peak@307.06", "peak@306.06", "peak@305.05", "peak@289.05", "peak@272.09", "peak@177.01", "peak@177.03", "peak@118.03", "peak@272.08", "peak@208.02", "peak@288.07", "peak@275.08", "peak@274.07", "peak@215.04", "peak@273.09", "peak@223.02", "peak@246.08", "peak@301.09", "peak@117.10", "peak@161.09", "peak@216.07", "peak@211.05", "peak@186.11", "peak@203.14", "peak@321.22", "peak@300.08", "peak@312.08", "peak@286.04", "peak@372.10", "peak@130.01", "peak@114.01", "peak@112.04", "peak@301.06", "peak@190.01", "peak@98.00", "peak@190.05", "peak@344.10", "peak@207.02", "peak@329.08", "peak@104.02", "peak@195.02", "peak@328.07", "peak@204.01", "peak@316.11", "peak@315.10", "peak@283.92", "peak@154.05", "peak@463.97", "peak@175.97", "peak@146.00", "peak@146.96", "peak@157.96", "peak@163.97", "peak@173.95", "peak@173.97", "peak@182.01", "peak@222.03", "peak@190.98", "peak@198.95", "peak@200.96", "peak@212.00", "peak@213.99", "peak@218.95", "peak@145.96", "peak@136.99", "peak@214.11", "peak@166.11", "peak@365.14", "peak@215.10", "peak@187.10", "peak@184.05", "peak@183.05", "peak@171.07", "peak@147.93", "peak@141.04", "peak@140.04", "peak@139.10", "peak@131.04", "peak@131.03", "peak@117.01", "peak@221.02", "peak@223.04", "peak@114.04", "peak@206.07", "peak@292.03", "peak@189.07", "peak@192.02", "peak@192.05", "peak@199.03", "peak@205.09", "peak@212.04", "peak@226.97", "peak@217.07", "peak@220.04", "peak@224.04", "peak@231.09", "peak@232.10", "peak@232.99", "peak@245.03", "peak@210.06", "peak@180.05", "peak@144.02", "peak@336.99", "peak@307.00", "peak@289.03", "peak@286.99", "peak@279.99", "peak@274.04", "peak@273.04", "peak@271.02", "peak@258.01", "peak@257.00", "peak@246.97", "peak@245.96", "peak@232.01", "peak@116.02", "peak@110.08", "peak@235.01", "peak@262.97", "peak@252.98", "peak@253.96", "peak@255.98", "peak@256.92", "peak@257.97", "peak@258.00", "peak@263.95", "peak@284.01", "peak@264.95", "peak@265.01", "peak@266.97", "peak@270.92", "peak@277.96", "peak@280.98", "peak@249.00", "peak@246.99", "peak@246.00", "peak@239.96", "peak@238.95", "peak@229.97", "peak@221.01", "peak@113.99", "peak@85.97", "peak@237.05", "peak@236.12", "peak@221.09", "peak@211.12", "peak@161.07", "peak@287.09", "peak@259.06", "peak@149.10", "peak@281.98", "peak@285.01", "peak@99.09", "peak@293.05", "peak@170.00", "peak@182.00", "peak@216.01", "peak@228.00", "peak@260.02", "peak@275.04", "peak@294.06", "peak@287.96", "peak@212.10", "peak@230.11", "peak@240.13", "peak@85.09", "peak@87.00", "peak@88.01", "peak@166.01", "peak@154.98", "peak@119.01", "peak@107.01", "peak@104.01", "peak@94.03", "peak@228.03", "peak@210.01", "peak@153.03", "peak@364.07", "peak@367.95", "peak@341.95", "peak@332.98", "peak@319.98", "peak@314.97", "peak@305.97", "peak@289.98", "peak@233.08", "peak@241.04", "peak@481.98", "peak@216.10", "peak@173.10", "peak@182.11", "peak@188.11", "peak@192.09", "peak@197.13", "peak@207.12", "peak@225.13", "peak@111.09", "peak@244.13", "peak@253.12", "peak@270.15", "peak@302.18", "peak@171.12", "peak@217.12", "peak@113.06", "peak@411.11", "peak@304.26", "peak@130.12", "peak@116.11", "peak@126.09", "peak@123.12", "peak@196.12", "peak@189.06", "peak@185.08", "peak@181.10", "peak@178.97", "peak@167.08", "peak@162.97", "peak@155.01", "peak@150.97", "peak@346.09", "peak@97.08", "peak@112.10", "peak@126.02", "peak@353.07", "peak@299.09", "peak@307.14", "peak@323.15", "peak@328.08", "peak@334.15", "peak@348.08", "peak@366.07", "peak@113.11", "peak@368.09", "peak@495.20", "peak@122.75", "peak@150.98", "peak@208.53", "peak@164.95", "peak@298.15", "peak@298.09", "peak@295.14", "peak@281.13", "peak@270.14", "peak@267.09", "peak@255.09", "peak@253.15", "peak@247.08", "peak@239.08", "peak@238.06", "peak@223.05", "peak@214.05", "peak@198.05", "peak@196.04", "peak@163.12", "peak@153.11", "peak@144.09", "peak@270.05", "peak@241.07", "peak@137.04", "peak@314.04", "peak@325.00", "peak@331.98", "peak@339.01", "peak@349.01", "peak@349.99", "peak@215.07", "peak@196.99", "peak@187.03", "peak@264.98", "peak@165.01", "peak@182.98", "peak@185.99", "peak@190.03", "peak@306.98", "peak@287.03", "peak@279.97", "peak@272.01", "peak@251.98", "peak@244.02", "peak@243.01", "peak@181.04", "peak@277.05", "peak@276.03", "peak@268.05", "peak@267.05", "peak@266.04", "peak@259.09", "peak@259.01", "peak@251.05", "peak@250.04", "peak@193.04", "peak@205.02", "peak@269.04", "peak@236.06", "peak@222.07", "peak@225.07", "peak@231.04", "peak@234.07", "peak@235.03", "peak@235.06", "peak@243.04", "peak@224.02", "peak@250.07", "peak@251.10", "peak@252.08", "peak@260.06", "peak@261.08", "peak@263.10", "peak@209.08", "peak@208.07", "peak@197.08", "peak@196.07", "peak@177.07", "peak@175.07", "peak@153.01", "peak@122.08", "peak@112.11", "peak@121.05", "peak@278.03", "peak@270.02", "peak@264.01", "peak@252.01", "peak@240.01", "peak@234.04", "peak@230.05", "peak@323.94", "peak@288.97", "peak@288.96", "peak@262.07", "peak@367.04", "peak@383.03", "peak@173.02", "peak@194.06", "peak@214.07", "peak@222.06", "peak@138.02", "peak@175.10", "peak@200.99", "peak@255.01", "peak@99.06", "peak@159.08", "peak@167.04", "peak@173.08", "peak@342.04", "peak@340.03", "peak@331.06", "peak@318.07", "peak@315.03", "peak@306.07", "peak@304.05", "peak@280.06", "peak@279.06", "peak@278.07", "peak@274.06", "peak@266.01", "peak@257.05", "peak@255.03", "peak@252.07", "peak@251.06", "peak@244.05", "peak@174.09", "peak@181.03", "peak@229.03", "peak@174.05", "peak@101.09", "peak@113.10", "peak@114.10", "peak@129.13", "peak@157.12", "peak@173.12", "peak@190.06", "peak@191.09", "peak@204.03", "peak@218.08", "peak@220.06", "peak@221.05", "peak@245.07", "peak@247.06", "peak@223.11", "peak@209.10", "peak@208.09", "peak@207.08", "peak@205.08", "peak@197.11", "peak@196.10", "peak@190.07", "peak@184.10", "peak@178.07", "peak@130.05", "peak@106.05", "peak@412.13", "peak@412.04", "peak@356.10", "peak@328.11", "peak@204.10", "peak@240.04", "peak@228.04", "peak@271.93", "peak@157.06", "peak@177.98", "peak@302.07", "peak@96.07", "peak@107.02", "peak@113.07", "peak@146.08", "peak@158.06", "peak@187.11", "peak@170.06", "peak@173.07", "peak@174.08", "peak@174.10", "peak@186.06", "peak@186.10", "peak@143.01", "peak@146.11", "peak@121.10", "peak@223.10", "peak@222.09", "peak@195.10", "peak@193.10", "peak@149.12", "peak@149.11", "peak@122.09", "peak@155.02", "peak@226.13", "peak@210.10", "peak@209.11", "peak@196.09", "peak@185.11", "peak@102.03", "peak@187.09", "peak@188.08", "peak@216.06", "peak@161.03", "peak@174.02", "peak@175.05", "peak@119.04", "peak@134.04", "peak@150.04", "peak@151.10", "peak@163.01", "peak@188.09", "peak@163.05", "peak@170.04", "peak@178.03", "peak@179.00", "peak@205.04", "peak@214.04", "peak@155.04", "peak@147.03", "peak@146.02", "peak@134.05", "peak@101.02", "peak@98.04", "peak@366.15", "peak@231.10", "peak@230.09", "peak@215.11", "peak@214.10", "peak@202.10", "peak@201.10", "peak@200.08", "peak@199.09", "peak@199.07", "peak@189.10", "peak@247.07", "peak@260.07", "peak@273.06", "peak@139.12", "peak@211.00", "peak@86.07", "peak@96.08", "peak@136.09", "peak@137.09", "peak@138.10", "peak@151.12", "peak@224.18", "peak@179.13", "peak@180.15", "peak@191.12", "peak@192.15", "peak@194.13", "peak@208.14", "peak@167.97", "peak@152.98", "peak@139.97", "peak@136.00", "peak@134.99", "peak@121.01", "peak@111.03", "peak@108.00", "peak@107.00", "peak@96.00", "peak@90.97", "peak@377.14", "peak@349.11", "peak@347.09", "peak@337.11", "peak@335.13", "peak@334.08", "peak@209.18", "peak@237.21", "peak@273.08", "peak@226.12", "peak@172.98", "peak@204.02", "peak@206.02", "peak@220.02", "peak@250.02", "peak@225.11", "peak@251.11", "peak@272.11", "peak@261.09", "peak@279.10", "peak@325.05", "peak@325.14", "peak@325.24", "peak@263.97", "peak@168.05", "peak@179.09", "peak@177.08", "peak@138.06", "peak@178.09", "peak@150.13", "peak@150.05", "peak@149.05", "peak@114.05", "peak@166.03", "peak@148.02", "peak@143.02", "peak@138.04", "peak@99.03", "peak@89.01", "peak@86.99", "peak@103.00", "peak@333.11", "peak@331.10", "peak@321.11", "peak@127.03", "peak@186.07", "peak@90.01", "peak@117.02", "peak@334.17", "peak@110.04", "peak@111.00", "peak@155.03", "peak@319.10", "peak@159.02", "peak@190.10", "peak@161.05", "peak@186.05", "peak@160.99", "peak@176.99", "peak@133.07", "peak@200.12", "peak@173.11", "peak@115.04", "peak@376.04", "peak@265.95", "peak@279.13", "peak@219.11", "peak@178.04", "peak@166.04", "peak@220.13", "peak@192.14", "peak@162.13", "peak@147.10", "peak@330.09", "peak@288.09", "peak@286.07", "peak@204.00", "peak@183.97", "peak@184.98", "peak@174.07", "peak@241.09", "peak@226.06", "peak@220.07", "peak@219.07", "peak@211.08", "peak@205.05", "peak@198.07", "peak@197.06", "peak@193.09", "peak@193.05", "peak@189.09", "peak@188.05", "peak@187.04", "peak@175.04", "peak@164.05", "peak@196.98", "peak@161.02", "peak@151.08", "peak@150.07", "peak@148.05", "peak@139.08", "peak@280.01", "peak@254.04", "peak@253.03", "peak@245.04", "peak@244.03", "peak@237.06", "peak@225.03", "peak@213.98", "peak@212.97", "peak@90.09"], "next_index": 0, "key_to_index": {"peak@95.05": 0, "peak@91.05": 1, "peak@92.05": 2, "peak@115.05": 3, "peak@125.02": 4, "peak@89.04": 5, "peak@173.51": 6, "peak@93.06": 7, "peak@105.07": 8, "peak@105.05": 9, "peak@155.06": 10, "peak@111.04": 11, "peak@120.04": 12, "peak@110.07": 13, "peak@106.07": 14, "peak@118.07": 15, "peak@127.02": 16, "peak@119.06": 17, "peak@119.09": 18, "peak@110.05": 19, "peak@137.02": 20, "peak@149.02": 21, "peak@142.07": 22, "peak@94.07": 23, "peak@107.05": 24, "peak@103.05": 25, "peak@138.08": 26, "peak@96.06": 27, "peak@85.05": 28, "peak@96.04": 29, "peak@158.98": 30, "peak@117.06": 31, "peak@129.07": 32, "peak@139.01": 33, "peak@143.06": 34, "peak@129.01": 35, "peak@120.08": 36, "peak@146.06": 37, "peak@128.06": 38, "peak@119.05": 39, "peak@123.00": 40, "peak@104.05": 41, "peak@131.06": 42, "peak@123.04": 43, "peak@105.04": 44, "peak@163.03": 45, "peak@109.07": 46, "peak@138.99": 47, "peak@117.07": 48, "peak@144.06": 49, "peak@170.10": 50, "peak@110.06": 51, "peak@95.09": 52, "peak@145.06": 53, "peak@85.08": 54, "peak@147.08": 55, "peak@137.06": 56, "peak@151.03": 57, "peak@133.06": 58, "peak@97.04": 59, "peak@165.05": 60, "peak@114.07": 61, "peak@175.03": 62, "peak@132.08": 63, "peak@139.03": 64, "peak@107.09": 65, "peak@99.00": 66, "peak@141.01": 67, "peak@140.03": 68, "peak@113.02": 69, "peak@158.05": 70, "peak@113.08": 71, "peak@109.08": 72, "peak@122.06": 73, "peak@130.07": 74, "peak@168.09": 75, "peak@156.07": 76, "peak@141.07": 77, "peak@167.07": 78, "peak@153.07": 79, "peak@136.04": 80, "peak@165.07": 81, "peak@98.06": 82, "peak@161.06": 83, "peak@164.03": 84, "peak@93.07": 85, "peak@128.05": 86, "peak@157.08": 87, "peak@116.06": 88, "peak@172.99": 89, "peak@86.04": 90, "peak@116.03": 91, "peak@124.08": 92, "peak@118.05": 93, "peak@134.06": 94, "peak@116.05": 95, "peak@150.02": 96, "peak@174.97": 97, "peak@135.08": 98, "peak@184.12": 99, "peak@128.08": 100, "peak@129.05": 101, "peak@100.05": 102, "peak@99.07": 103, "peak@152.06": 104, "peak@148.04": 105, "peak@134.10": 106, "peak@152.07": 107, "peak@121.04": 108, "peak@176.04": 109, "peak@130.03": 110, "peak@94.04": 111, "peak@147.94": 112, "peak@182.08": 113, "peak@121.07": 114, "peak@134.07": 115, "peak@136.08": 116, "peak@186.08": 117, "peak@168.07": 118, "peak@122.10": 119, "peak@123.06": 120, "peak@124.06": 121, "peak@125.01": 122, "peak@91.03": 123, "peak@102.04": 124, "peak@183.06": 125, "peak@91.04": 126, "peak@125.06": 127, "peak@90.03": 128, "peak@130.04": 129, "peak@126.01": 130, "peak@165.10": 131, "peak@93.03": 132, "peak@108.08": 133, "peak@139.07": 134, "peak@148.08": 135, "peak@125.08": 136, "peak@191.06": 137, "peak@122.07": 138, "peak@113.04": 139, "peak@108.06": 140, "peak@191.07": 141, "peak@183.08": 142, "peak@133.09": 143, "peak@159.09": 144, "peak@158.08": 145, "peak@144.08": 146, "peak@114.09": 147, "peak@143.07": 148, "peak@161.10": 149, "peak@150.09": 150, "peak@108.04": 151, "peak@170.07": 152, "peak@132.07": 153, "peak@153.08": 154, "peak@107.07": 155, "peak@163.08": 156, "peak@145.05": 157, "peak@145.10": 158, "peak@131.09": 159, "peak@133.10": 160, "peak@209.06": 161, "peak@120.06": 162, "peak@178.05": 163, "peak@145.03": 164, "peak@172.97": 165, "peak@186.97": 166, "peak@157.09": 167, "peak@164.07": 168, "peak@168.02": 169, "peak@164.04": 170, "peak@133.05": 171, "peak@132.04": 172, "peak@177.05": 173, "peak@102.05": 174, "peak@166.07": 175, "peak@167.09": 176, "peak@190.04": 177, "peak@155.09": 178, "peak@189.05": 179, "peak@142.08": 180, "peak@185.07": 181, "peak@147.07": 182, "peak@160.08": 183, "peak@141.06": 184, "peak@135.04": 185, "peak@131.07": 186, "peak@95.06": 187, "peak@149.06": 188, "peak@159.04": 189, "peak@162.07": 190, "peak@208.96": 191, "peak@130.08": 192, "peak@155.07": 193, "peak@106.03": 194, "peak@98.10": 195, "peak@123.02": 196, "peak@219.03": 197, "peak@109.03": 198, "peak@172.96": 199, "peak@139.05": 200, "peak@124.98": 201, "peak@113.00": 202, "peak@142.99": 203, "peak@147.04": 204, "peak@169.10": 205, "peak@99.04": 206, "peak@146.07": 207, "peak@125.05": 208, "peak@176.03": 209, "peak@141.02": 210, "peak@180.10": 211, "peak@102.06": 212, "peak@136.01": 213, "peak@226.17": 214, "peak@215.03": 215, "peak@147.06": 216, "peak@184.99": 217, "peak@99.08": 218, "peak@164.11": 219, "peak@198.08": 220, "peak@208.13": 221, "peak@165.06": 222, "peak@151.11": 223, "peak@192.10": 224, "peak@308.00": 225, "peak@223.01": 226, "peak@156.09": 227, "peak@109.10": 228, "peak@155.00": 229, "peak@132.96": 230, "peak@125.00": 231, "peak@208.10": 232, "peak@171.03": 233, "peak@159.07": 234, "peak@158.04": 235, "peak@159.97": 236, "peak@127.10": 237, "peak@163.04": 238, "peak@142.12": 239, "peak@216.03": 240, "peak@171.04": 241, "peak@148.09": 242, "peak@158.07": 243, "peak@180.03": 244, "peak@144.07": 245, "peak@148.11": 246, "peak@121.09": 247, "peak@127.99": 248, "peak@140.05": 249, "peak@217.02": 250, "peak@87.08": 251, "peak@166.12": 252, "peak@206.08": 253, "peak@179.07": 254, "peak@107.06": 255, "peak@242.08": 256, "peak@162.04": 257, "peak@150.01": 258, "peak@160.11": 259, "peak@110.10": 260, "peak@115.08": 261, "peak@86.10": 262, "peak@138.09": 263, "peak@223.08": 264, "peak@205.06": 265, "peak@124.11": 266, "peak@162.09": 267, "peak@140.11": 268, "peak@143.09": 269, "peak@146.10": 270, "peak@87.04": 271, "peak@171.06": 272, "peak@86.06": 273, "peak@148.06": 274, "peak@160.13": 275, "peak@138.07": 276, "peak@181.08": 277, "peak@116.07": 278, "peak@151.07": 279, "peak@150.08": 280, "peak@149.04": 281, "peak@167.11": 282, "peak@158.12": 283, "peak@166.10": 284, "peak@152.08": 285, "peak@199.11": 286, "peak@184.09": 287, "peak@183.09": 288, "peak@121.06": 289, "peak@177.04": 290, "peak@150.10": 291, "peak@169.08": 292, "peak@194.08": 293, "peak@157.07": 294, "peak@156.06": 295, "peak@97.10": 296, "peak@141.05": 297, "peak@122.04": 298, "peak@134.02": 299, "peak@137.07": 300, "peak@138.01": 301, "peak@109.01": 302, "peak@157.10": 303, "peak@133.08": 304, "peak@165.09": 305, "peak@118.04": 306, "peak@153.00": 307, "peak@111.08": 308, "peak@197.10": 309, "peak@154.07": 310, "peak@190.97": 311, "peak@199.08": 312, "peak@246.03": 313, "peak@102.09": 314, "peak@105.06": 315, "peak@218.04": 316, "peak@97.07": 317, "peak@95.01": 318, "peak@129.06": 319, "peak@162.06": 320, "peak@194.10": 321, "peak@191.03": 322, "peak@180.08": 323, "peak@147.12": 324, "peak@124.09": 325, "peak@182.13": 326, "peak@163.06": 327, "peak@141.00": 328, "peak@248.03": 329, "peak@178.02": 330, "peak@181.07": 331, "peak@195.09": 332, "peak@203.11": 333, "peak@210.07": 334, "peak@129.09": 335, "peak@225.09": 336, "peak@127.11": 337, "peak@128.12": 338, "peak@124.04": 339, "peak@194.07": 340, "peak@112.09": 341, "peak@201.04": 342, "peak@97.06": 343, "peak@288.00": 344, "peak@287.08": 345, "peak@185.10": 346, "peak@125.07": 347, "peak@272.03": 348, "peak@200.04": 349, "peak@240.06": 350, "peak@219.09": 351, "peak@139.09": 352, "peak@85.07": 353, "peak@200.06": 354, "peak@103.03": 355, "peak@101.06": 356, "peak@180.11": 357, "peak@184.07": 358, "peak@158.10": 359, "peak@127.01": 360, "peak@175.08": 361, "peak@132.09": 362, "peak@144.14": 363, "peak@183.03": 364, "peak@100.11": 365, "peak@233.01": 366, "peak@145.09": 367, "peak@127.08": 368, "peak@170.05": 369, "peak@186.98": 370, "peak@267.07": 371, "peak@126.13": 372, "peak@139.02": 373, "peak@238.07": 374, "peak@233.06": 375, "peak@182.07": 376, "peak@204.08": 377, "peak@241.05": 378, "peak@179.06": 379, "peak@100.09": 380, "peak@193.03": 381, "peak@178.08": 382, "peak@221.10": 383, "peak@222.10": 384, "peak@88.02": 385, "peak@170.97": 386, "peak@270.00": 387, "peak@161.13": 388, "peak@109.04": 389, "peak@121.08": 390, "peak@124.05": 391, "peak@132.05": 392, "peak@136.05": 393, "peak@142.05": 394, "peak@144.04": 395, "peak@145.07": 396, "peak@252.03": 397, "peak@155.05": 398, "peak@157.05": 399, "peak@251.03": 400, "peak@172.08": 401, "peak@112.06": 402, "peak@167.10": 403, "peak@197.07": 404, "peak@112.08": 405, "peak@92.06": 406, "peak@108.07": 407, "peak@123.09": 408, "peak@152.11": 409, "peak@137.08": 410, "peak@145.08": 411, "peak@149.07": 412, "peak@112.02": 413, "peak@115.00": 414, "peak@167.06": 415, "peak@168.08": 416, "peak@170.08": 417, "peak@171.09": 418, "peak@128.98": 419, "peak@182.10": 420, "peak@193.08": 421, "peak@198.10": 422, "peak@207.09": 423, "peak@211.11": 424, "peak@224.12": 425, "peak@127.07": 426, "peak@195.08": 427, "peak@228.97": 428, "peak@183.12": 429, "peak@192.07": 430, "peak@277.07": 431, "peak@313.04": 432, "peak@279.07": 433, "peak@243.09": 434, "peak@242.06": 435, "peak@238.04": 436, "peak@235.08": 437, "peak@230.04": 438, "peak@229.09": 439, "peak@273.07": 440, "peak@132.06": 441, "peak@216.08": 442, "peak@166.02": 443, "peak@139.99": 444, "peak@112.00": 445, "peak@194.05": 446, "peak@208.05": 447, "peak@109.98": 448, "peak@225.05": 449, "peak@156.08": 450, "peak@169.06": 451, "peak@138.05": 452, "peak@92.03": 453, "peak@223.99": 454, "peak@140.99": 455, "peak@214.01": 456, "peak@126.04": 457, "peak@128.03": 458, "peak@129.04": 459, "peak@144.03": 460, "peak@210.00": 461, "peak@153.05": 462, "peak@156.03": 463, "peak@183.04": 464, "peak@203.04": 465, "peak@145.04": 466, "peak@151.01": 467, "peak@154.04": 468, "peak@157.04": 469, "peak@184.00": 470, "peak@176.97": 471, "peak@188.04": 472, "peak@188.06": 473, "peak@202.04": 474, "peak@225.06": 475, "peak@168.00": 476, "peak@278.99": 477, "peak@185.06": 478, "peak@97.03": 479, "peak@214.06": 480, "peak@170.98": 481, "peak@153.02": 482, "peak@223.06": 483, "peak@108.02": 484, "peak@147.92": 485, "peak@111.07": 486, "peak@152.02": 487, "peak@136.02": 488, "peak@152.09": 489, "peak@97.01": 490, "peak@136.11": 491, "peak@203.02": 492, "peak@166.09": 493, "peak@178.12": 494, "peak@190.12": 495, "peak@115.02": 496, "peak@223.07": 497, "peak@122.02": 498, "peak@162.02": 499, "peak@123.08": 500, "peak@165.02": 501, "peak@142.01": 502, "peak@108.01": 503, "peak@188.99": 504, "peak@124.00": 505, "peak@199.01": 506, "peak@137.10": 507, "peak@211.06": 508, "peak@193.13": 509, "peak@219.04": 510, "peak@210.16": 511, "peak@262.09": 512, "peak@90.04": 513, "peak@111.06": 514, "peak@206.12": 515, "peak@212.11": 516, "peak@240.11": 517, "peak@194.04": 518, "peak@160.05": 519, "peak@133.03": 520, "peak@212.95": 521, "peak@227.96": 522, "peak@204.07": 523, "peak@160.03": 524, "peak@240.95": 525, "peak@254.97": 526, "peak@207.06": 527, "peak@160.04": 528, "peak@315.98": 529, "peak@207.07": 530, "peak@173.03": 531, "peak@350.95": 532, "peak@181.09": 533, "peak@162.01": 534, "peak@251.07": 535, "peak@224.09": 536, "peak@166.05": 537, "peak@131.97": 538, "peak@146.98": 539, "peak@189.02": 540, "peak@123.99": 541, "peak@169.05": 542, "peak@182.04": 543, "peak@179.03": 544, "peak@224.13": 545, "peak@120.05": 546, "peak@187.97": 547, "peak@217.04": 548, "peak@218.05": 549, "peak@167.03": 550, "peak@203.06": 551, "peak@126.10": 552, "peak@154.08": 553, "peak@356.08": 554, "peak@153.04": 555, "peak@160.97": 556, "peak@213.06": 557, "peak@126.99": 558, "peak@195.05": 559, "peak@164.08": 560, "peak@176.05": 561, "peak@119.07": 562, "peak@180.02": 563, "peak@213.09": 564, "peak@167.02": 565, "peak@201.09": 566, "peak@223.03": 567, "peak@124.02": 568, "peak@167.05": 569, "peak@195.06": 570, "peak@171.01": 571, "peak@173.06": 572, "peak@105.03": 573, "peak@309.08": 574, "peak@278.06": 575, "peak@203.07": 576, "peak@171.08": 577, "peak@161.98": 578, "peak@178.06": 579, "peak@168.06": 580, "peak@192.08": 581, "peak@172.09": 582, "peak@101.04": 583, "peak@151.04": 584, "peak@181.05": 585, "peak@152.05": 586, "peak@184.06": 587, "peak@120.07": 588, "peak@104.03": 589, "peak@313.03": 590, "peak@131.05": 591, "peak@143.05": 592, "peak@89.02": 593, "peak@251.00": 594, "peak@232.08": 595, "peak@200.10": 596, "peak@208.15": 597, "peak@306.03": 598, "peak@212.02": 599, "peak@220.99": 600, "peak@221.98": 601, "peak@227.99": 602, "peak@226.04": 603, "peak@213.00": 604, "peak@162.05": 605, "peak@222.00": 606, "peak@284.96": 607, "peak@211.01": 608, "peak@148.03": 609, "peak@192.06": 610, "peak@346.00": 611, "peak@188.03": 612, "peak@183.01": 613, "peak@338.01": 614, "peak@186.01": 615, "peak@194.99": 616, "peak@168.03": 617, "peak@196.00": 618, "peak@197.00": 619, "peak@93.12": 620, "peak@95.10": 621, "peak@101.31": 622, "peak@201.96": 623, "peak@123.01": 624, "peak@102.91": 625, "peak@203.98": 626, "peak@204.96": 627, "peak@141.03": 628, "peak@139.06": 629, "peak@409.68": 630, "peak@206.03": 631, "peak@207.04": 632, "peak@229.00": 633, "peak@209.03": 634, "peak@328.76": 635, "peak@326.77": 636, "peak@103.98": 637, "peak@407.68": 638, "peak@239.00": 639, "peak@229.96": 640, "peak@303.04": 641, "peak@302.03": 642, "peak@256.97": 643, "peak@198.97": 644, "peak@112.07": 645, "peak@257.95": 646, "peak@258.96": 647, "peak@197.98": 648, "peak@261.00": 649, "peak@268.00": 650, "peak@268.99": 651, "peak@102.00": 652, "peak@249.18": 653, "peak@233.15": 654, "peak@156.95": 655, "peak@238.08": 656, "peak@270.98": 657, "peak@274.98": 658, "peak@152.00": 659, "peak@276.97": 660, "peak@163.09": 661, "peak@164.09": 662, "peak@183.07": 663, "peak@298.98": 664, "peak@280.03": 665, "peak@182.06": 666, "peak@282.02": 667, "peak@290.03": 668, "peak@230.01": 669, "peak@316.01": 670, "peak@142.04": 671, "peak@114.06": 672, "peak@118.08": 673, "peak@102.01": 674, "peak@230.97": 675, "peak@231.97": 676, "peak@232.98": 677, "peak@233.99": 678, "peak@236.02": 679, "peak@288.01": 680, "peak@241.00": 681, "peak@87.03": 682, "peak@311.04": 683, "peak@242.01": 684, "peak@246.98": 685, "peak@132.57": 686, "peak@248.98": 687, "peak@268.15": 688, "peak@248.99": 689, "peak@226.11": 690, "peak@169.07": 691, "peak@320.04": 692, "peak@249.99": 693, "peak@180.07": 694, "peak@135.85": 695, "peak@226.09": 696, "peak@318.00": 697, "peak@111.12": 698, "peak@89.07": 699, "peak@93.04": 700, "peak@264.06": 701, "peak@129.02": 702, "peak@100.01": 703, "peak@173.99": 704, "peak@181.02": 705, "peak@182.02": 706, "peak@140.09": 707, "peak@216.99": 708, "peak@140.96": 709, "peak@313.01": 710, "peak@157.01": 711, "peak@172.03": 712, "peak@311.01": 713, "peak@184.03": 714, "peak@187.02": 715, "peak@450.94": 716, "peak@199.02": 717, "peak@142.95": 718, "peak@169.96": 719, "peak@183.98": 720, "peak@167.00": 721, "peak@228.13": 722, "peak@160.98": 723, "peak@172.04": 724, "peak@387.98": 725, "peak@357.04": 726, "peak@104.06": 727, "peak@107.08": 728, "peak@182.05": 729, "peak@177.06": 730, "peak@173.05": 731, "peak@356.03": 732, "peak@154.03": 733, "peak@342.02": 734, "peak@169.04": 735, "peak@156.05": 736, "peak@341.01": 737, "peak@147.09": 738, "peak@328.00": 739, "peak@133.97": 740, "peak@226.98": 741, "peak@200.03": 742, "peak@137.03": 743, "peak@88.04": 744, "peak@232.03": 745, "peak@388.11": 746, "peak@247.03": 747, "peak@94.05": 748, "peak@261.98": 749, "peak@161.99": 750, "peak@262.99": 751, "peak@88.11": 752, "peak@210.11": 753, "peak@199.98": 754, "peak@264.00": 755, "peak@153.09": 756, "peak@294.96": 757, "peak@152.03": 758, "peak@293.99": 759, "peak@139.00": 760, "peak@156.02": 761, "peak@230.99": 762, "peak@297.00": 763, "peak@357.09": 764, "peak@90.95": 765, "peak@256.10": 766, "peak@96.05": 767, "peak@211.03": 768, "peak@149.01": 769, "peak@215.02": 770, "peak@302.14": 771, "peak@217.03": 772, "peak@104.96": 773, "peak@324.05": 774, "peak@194.12": 775, "peak@218.99": 776, "peak@195.16": 777, "peak@298.01": 778, "peak@296.05": 779, "peak@296.06": 780, "peak@168.11": 781, "peak@93.01": 782, "peak@199.05": 783, "peak@201.07": 784, "peak@210.04": 785, "peak@227.03": 786, "peak@229.04": 787, "peak@253.08": 788, "peak@244.10": 789, "peak@163.02": 790, "peak@288.05": 791, "peak@238.10": 792, "peak@242.05": 793, "peak@165.03": 794, "peak@243.02": 795, "peak@257.04": 796, "peak@258.04": 797, "peak@266.09": 798, "peak@270.04": 799, "peak@228.08": 800, "peak@227.07": 801, "peak@174.99": 802, "peak@254.08": 803, "peak@293.00": 804, "peak@270.08": 805, "peak@237.09": 806, "peak@169.99": 807, "peak@169.01": 808, "peak@168.99": 809, "peak@220.10": 810, "peak@238.11": 811, "peak@127.04": 812, "peak@237.12": 813, "peak@237.08": 814, "peak@271.09": 815, "peak@118.09": 816, "peak@100.08": 817, "peak@307.06": 818, "peak@306.06": 819, "peak@305.05": 820, "peak@289.05": 821, "peak@272.09": 822, "peak@177.01": 823, "peak@177.03": 824, "peak@118.03": 825, "peak@272.08": 826, "peak@208.02": 827, "peak@288.07": 828, "peak@275.08": 829, "peak@274.07": 830, "peak@215.04": 831, "peak@273.09": 832, "peak@223.02": 833, "peak@246.08": 834, "peak@301.09": 835, "peak@117.10": 836, "peak@161.09": 837, "peak@216.07": 838, "peak@211.05": 839, "peak@186.11": 840, "peak@203.14": 841, "peak@321.22": 842, "peak@300.08": 843, "peak@312.08": 844, "peak@286.04": 845, "peak@372.10": 846, "peak@130.01": 847, "peak@114.01": 848, "peak@112.04": 849, "peak@301.06": 850, "peak@190.01": 851, "peak@98.00": 852, "peak@190.05": 853, "peak@344.10": 854, "peak@207.02": 855, "peak@329.08": 856, "peak@104.02": 857, "peak@195.02": 858, "peak@328.07": 859, "peak@204.01": 860, "peak@316.11": 861, "peak@315.10": 862, "peak@283.92": 863, "peak@154.05": 864, "peak@463.97": 865, "peak@175.97": 866, "peak@146.00": 867, "peak@146.96": 868, "peak@157.96": 869, "peak@163.97": 870, "peak@173.95": 871, "peak@173.97": 872, "peak@182.01": 873, "peak@222.03": 874, "peak@190.98": 875, "peak@198.95": 876, "peak@200.96": 877, "peak@212.00": 878, "peak@213.99": 879, "peak@218.95": 880, "peak@145.96": 881, "peak@136.99": 882, "peak@214.11": 883, "peak@166.11": 884, "peak@365.14": 885, "peak@215.10": 886, "peak@187.10": 887, "peak@184.05": 888, "peak@183.05": 889, "peak@171.07": 890, "peak@147.93": 891, "peak@141.04": 892, "peak@140.04": 893, "peak@139.10": 894, "peak@131.04": 895, "peak@131.03": 896, "peak@117.01": 897, "peak@221.02": 898, "peak@223.04": 899, "peak@114.04": 900, "peak@206.07": 901, "peak@292.03": 902, "peak@189.07": 903, "peak@192.02": 904, "peak@192.05": 905, "peak@199.03": 906, "peak@205.09": 907, "peak@212.04": 908, "peak@226.97": 909, "peak@217.07": 910, "peak@220.04": 911, "peak@224.04": 912, "peak@231.09": 913, "peak@232.10": 914, "peak@232.99": 915, "peak@245.03": 916, "peak@210.06": 917, "peak@180.05": 918, "peak@144.02": 919, "peak@336.99": 920, "peak@307.00": 921, "peak@289.03": 922, "peak@286.99": 923, "peak@279.99": 924, "peak@274.04": 925, "peak@273.04": 926, "peak@271.02": 927, "peak@258.01": 928, "peak@257.00": 929, "peak@246.97": 930, "peak@245.96": 931, "peak@232.01": 932, "peak@116.02": 933, "peak@110.08": 934, "peak@235.01": 935, "peak@262.97": 936, "peak@252.98": 937, "peak@253.96": 938, "peak@255.98": 939, "peak@256.92": 940, "peak@257.97": 941, "peak@258.00": 942, "peak@263.95": 943, "peak@284.01": 944, "peak@264.95": 945, "peak@265.01": 946, "peak@266.97": 947, "peak@270.92": 948, "peak@277.96": 949, "peak@280.98": 950, "peak@249.00": 951, "peak@246.99": 952, "peak@246.00": 953, "peak@239.96": 954, "peak@238.95": 955, "peak@229.97": 956, "peak@221.01": 957, "peak@113.99": 958, "peak@85.97": 959, "peak@237.05": 960, "peak@236.12": 961, "peak@221.09": 962, "peak@211.12": 963, "peak@161.07": 964, "peak@287.09": 965, "peak@259.06": 966, "peak@149.10": 967, "peak@281.98": 968, "peak@285.01": 969, "peak@99.09": 970, "peak@293.05": 971, "peak@170.00": 972, "peak@182.00": 973, "peak@216.01": 974, "peak@228.00": 975, "peak@260.02": 976, "peak@275.04": 977, "peak@294.06": 978, "peak@287.96": 979, "peak@212.10": 980, "peak@230.11": 981, "peak@240.13": 982, "peak@85.09": 983, "peak@87.00": 984, "peak@88.01": 985, "peak@166.01": 986, "peak@154.98": 987, "peak@119.01": 988, "peak@107.01": 989, "peak@104.01": 990, "peak@94.03": 991, "peak@228.03": 992, "peak@210.01": 993, "peak@153.03": 994, "peak@364.07": 995, "peak@367.95": 996, "peak@341.95": 997, "peak@332.98": 998, "peak@319.98": 999, "peak@314.97": 1000, "peak@305.97": 1001, "peak@289.98": 1002, "peak@233.08": 1003, "peak@241.04": 1004, "peak@481.98": 1005, "peak@216.10": 1006, "peak@173.10": 1007, "peak@182.11": 1008, "peak@188.11": 1009, "peak@192.09": 1010, "peak@197.13": 1011, "peak@207.12": 1012, "peak@225.13": 1013, "peak@111.09": 1014, "peak@244.13": 1015, "peak@253.12": 1016, "peak@270.15": 1017, "peak@302.18": 1018, "peak@171.12": 1019, "peak@217.12": 1020, "peak@113.06": 1021, "peak@411.11": 1022, "peak@304.26": 1023, "peak@130.12": 1024, "peak@116.11": 1025, "peak@126.09": 1026, "peak@123.12": 1027, "peak@196.12": 1028, "peak@189.06": 1029, "peak@185.08": 1030, "peak@181.10": 1031, "peak@178.97": 1032, "peak@167.08": 1033, "peak@162.97": 1034, "peak@155.01": 1035, "peak@150.97": 1036, "peak@346.09": 1037, "peak@97.08": 1038, "peak@112.10": 1039, "peak@126.02": 1040, "peak@353.07": 1041, "peak@299.09": 1042, "peak@307.14": 1043, "peak@323.15": 1044, "peak@328.08": 1045, "peak@334.15": 1046, "peak@348.08": 1047, "peak@366.07": 1048, "peak@113.11": 1049, "peak@368.09": 1050, "peak@495.20": 1051, "peak@122.75": 1052, "peak@150.98": 1053, "peak@208.53": 1054, "peak@164.95": 1055, "peak@298.15": 1056, "peak@298.09": 1057, "peak@295.14": 1058, "peak@281.13": 1059, "peak@270.14": 1060, "peak@267.09": 1061, "peak@255.09": 1062, "peak@253.15": 1063, "peak@247.08": 1064, "peak@239.08": 1065, "peak@238.06": 1066, "peak@223.05": 1067, "peak@214.05": 1068, "peak@198.05": 1069, "peak@196.04": 1070, "peak@163.12": 1071, "peak@153.11": 1072, "peak@144.09": 1073, "peak@270.05": 1074, "peak@241.07": 1075, "peak@137.04": 1076, "peak@314.04": 1077, "peak@325.00": 1078, "peak@331.98": 1079, "peak@339.01": 1080, "peak@349.01": 1081, "peak@349.99": 1082, "peak@215.07": 1083, "peak@196.99": 1084, "peak@187.03": 1085, "peak@264.98": 1086, "peak@165.01": 1087, "peak@182.98": 1088, "peak@185.99": 1089, "peak@190.03": 1090, "peak@306.98": 1091, "peak@287.03": 1092, "peak@279.97": 1093, "peak@272.01": 1094, "peak@251.98": 1095, "peak@244.02": 1096, "peak@243.01": 1097, "peak@181.04": 1098, "peak@277.05": 1099, "peak@276.03": 1100, "peak@268.05": 1101, "peak@267.05": 1102, "peak@266.04": 1103, "peak@259.09": 1104, "peak@259.01": 1105, "peak@251.05": 1106, "peak@250.04": 1107, "peak@193.04": 1108, "peak@205.02": 1109, "peak@269.04": 1110, "peak@236.06": 1111, "peak@222.07": 1112, "peak@225.07": 1113, "peak@231.04": 1114, "peak@234.07": 1115, "peak@235.03": 1116, "peak@235.06": 1117, "peak@243.04": 1118, "peak@224.02": 1119, "peak@250.07": 1120, "peak@251.10": 1121, "peak@252.08": 1122, "peak@260.06": 1123, "peak@261.08": 1124, "peak@263.10": 1125, "peak@209.08": 1126, "peak@208.07": 1127, "peak@197.08": 1128, "peak@196.07": 1129, "peak@177.07": 1130, "peak@175.07": 1131, "peak@153.01": 1132, "peak@122.08": 1133, "peak@112.11": 1134, "peak@121.05": 1135, "peak@278.03": 1136, "peak@270.02": 1137, "peak@264.01": 1138, "peak@252.01": 1139, "peak@240.01": 1140, "peak@234.04": 1141, "peak@230.05": 1142, "peak@323.94": 1143, "peak@288.97": 1144, "peak@288.96": 1145, "peak@262.07": 1146, "peak@367.04": 1147, "peak@383.03": 1148, "peak@173.02": 1149, "peak@194.06": 1150, "peak@214.07": 1151, "peak@222.06": 1152, "peak@138.02": 1153, "peak@175.10": 1154, "peak@200.99": 1155, "peak@255.01": 1156, "peak@99.06": 1157, "peak@159.08": 1158, "peak@167.04": 1159, "peak@173.08": 1160, "peak@342.04": 1161, "peak@340.03": 1162, "peak@331.06": 1163, "peak@318.07": 1164, "peak@315.03": 1165, "peak@306.07": 1166, "peak@304.05": 1167, "peak@280.06": 1168, "peak@279.06": 1169, "peak@278.07": 1170, "peak@274.06": 1171, "peak@266.01": 1172, "peak@257.05": 1173, "peak@255.03": 1174, "peak@252.07": 1175, "peak@251.06": 1176, "peak@244.05": 1177, "peak@174.09": 1178, "peak@181.03": 1179, "peak@229.03": 1180, "peak@174.05": 1181, "peak@101.09": 1182, "peak@113.10": 1183, "peak@114.10": 1184, "peak@129.13": 1185, "peak@157.12": 1186, "peak@173.12": 1187, "peak@190.06": 1188, "peak@191.09": 1189, "peak@204.03": 1190, "peak@218.08": 1191, "peak@220.06": 1192, "peak@221.05": 1193, "peak@245.07": 1194, "peak@247.06": 1195, "peak@223.11": 1196, "peak@209.10": 1197, "peak@208.09": 1198, "peak@207.08": 1199, "peak@205.08": 1200, "peak@197.11": 1201, "peak@196.10": 1202, "peak@190.07": 1203, "peak@184.10": 1204, "peak@178.07": 1205, "peak@130.05": 1206, "peak@106.05": 1207, "peak@412.13": 1208, "peak@412.04": 1209, "peak@356.10": 1210, "peak@328.11": 1211, "peak@204.10": 1212, "peak@240.04": 1213, "peak@228.04": 1214, "peak@271.93": 1215, "peak@157.06": 1216, "peak@177.98": 1217, "peak@302.07": 1218, "peak@96.07": 1219, "peak@107.02": 1220, "peak@113.07": 1221, "peak@146.08": 1222, "peak@158.06": 1223, "peak@187.11": 1224, "peak@170.06": 1225, "peak@173.07": 1226, "peak@174.08": 1227, "peak@174.10": 1228, "peak@186.06": 1229, "peak@186.10": 1230, "peak@143.01": 1231, "peak@146.11": 1232, "peak@121.10": 1233, "peak@223.10": 1234, "peak@222.09": 1235, "peak@195.10": 1236, "peak@193.10": 1237, "peak@149.12": 1238, "peak@149.11": 1239, "peak@122.09": 1240, "peak@155.02": 1241, "peak@226.13": 1242, "peak@210.10": 1243, "peak@209.11": 1244, "peak@196.09": 1245, "peak@185.11": 1246, "peak@102.03": 1247, "peak@187.09": 1248, "peak@188.08": 1249, "peak@216.06": 1250, "peak@161.03": 1251, "peak@174.02": 1252, "peak@175.05": 1253, "peak@119.04": 1254, "peak@134.04": 1255, "peak@150.04": 1256, "peak@151.10": 1257, "peak@163.01": 1258, "peak@188.09": 1259, "peak@163.05": 1260, "peak@170.04": 1261, "peak@178.03": 1262, "peak@179.00": 1263, "peak@205.04": 1264, "peak@214.04": 1265, "peak@155.04": 1266, "peak@147.03": 1267, "peak@146.02": 1268, "peak@134.05": 1269, "peak@101.02": 1270, "peak@98.04": 1271, "peak@366.15": 1272, "peak@231.10": 1273, "peak@230.09": 1274, "peak@215.11": 1275, "peak@214.10": 1276, "peak@202.10": 1277, "peak@201.10": 1278, "peak@200.08": 1279, "peak@199.09": 1280, "peak@199.07": 1281, "peak@189.10": 1282, "peak@247.07": 1283, "peak@260.07": 1284, "peak@273.06": 1285, "peak@139.12": 1286, "peak@211.00": 1287, "peak@86.07": 1288, "peak@96.08": 1289, "peak@136.09": 1290, "peak@137.09": 1291, "peak@138.10": 1292, "peak@151.12": 1293, "peak@224.18": 1294, "peak@179.13": 1295, "peak@180.15": 1296, "peak@191.12": 1297, "peak@192.15": 1298, "peak@194.13": 1299, "peak@208.14": 1300, "peak@167.97": 1301, "peak@152.98": 1302, "peak@139.97": 1303, "peak@136.00": 1304, "peak@134.99": 1305, "peak@121.01": 1306, "peak@111.03": 1307, "peak@108.00": 1308, "peak@107.00": 1309, "peak@96.00": 1310, "peak@90.97": 1311, "peak@377.14": 1312, "peak@349.11": 1313, "peak@347.09": 1314, "peak@337.11": 1315, "peak@335.13": 1316, "peak@334.08": 1317, "peak@209.18": 1318, "peak@237.21": 1319, "peak@273.08": 1320, "peak@226.12": 1321, "peak@172.98": 1322, "peak@204.02": 1323, "peak@206.02": 1324, "peak@220.02": 1325, "peak@250.02": 1326, "peak@225.11": 1327, "peak@251.11": 1328, "peak@272.11": 1329, "peak@261.09": 1330, "peak@279.10": 1331, "peak@325.05": 1332, "peak@325.14": 1333, "peak@325.24": 1334, "peak@263.97": 1335, "peak@168.05": 1336, "peak@179.09": 1337, "peak@177.08": 1338, "peak@138.06": 1339, "peak@178.09": 1340, "peak@150.13": 1341, "peak@150.05": 1342, "peak@149.05": 1343, "peak@114.05": 1344, "peak@166.03": 1345, "peak@148.02": 1346, "peak@143.02": 1347, "peak@138.04": 1348, "peak@99.03": 1349, "peak@89.01": 1350, "peak@86.99": 1351, "peak@103.00": 1352, "peak@333.11": 1353, "peak@331.10": 1354, "peak@321.11": 1355, "peak@127.03": 1356, "peak@186.07": 1357, "peak@90.01": 1358, "peak@117.02": 1359, "peak@334.17": 1360, "peak@110.04": 1361, "peak@111.00": 1362, "peak@155.03": 1363, "peak@319.10": 1364, "peak@159.02": 1365, "peak@190.10": 1366, "peak@161.05": 1367, "peak@186.05": 1368, "peak@160.99": 1369, "peak@176.99": 1370, "peak@133.07": 1371, "peak@200.12": 1372, "peak@173.11": 1373, "peak@115.04": 1374, "peak@376.04": 1375, "peak@265.95": 1376, "peak@279.13": 1377, "peak@219.11": 1378, "peak@178.04": 1379, "peak@166.04": 1380, "peak@220.13": 1381, "peak@192.14": 1382, "peak@162.13": 1383, "peak@147.10": 1384, "peak@330.09": 1385, "peak@288.09": 1386, "peak@286.07": 1387, "peak@204.00": 1388, "peak@183.97": 1389, "peak@184.98": 1390, "peak@174.07": 1391, "peak@241.09": 1392, "peak@226.06": 1393, "peak@220.07": 1394, "peak@219.07": 1395, "peak@211.08": 1396, "peak@205.05": 1397, "peak@198.07": 1398, "peak@197.06": 1399, "peak@193.09": 1400, "peak@193.05": 1401, "peak@189.09": 1402, "peak@188.05": 1403, "peak@187.04": 1404, "peak@175.04": 1405, "peak@164.05": 1406, "peak@196.98": 1407, "peak@161.02": 1408, "peak@151.08": 1409, "peak@150.07": 1410, "peak@148.05": 1411, "peak@139.08": 1412, "peak@280.01": 1413, "peak@254.04": 1414, "peak@253.03": 1415, "peak@245.04": 1416, "peak@244.03": 1417, "peak@237.06": 1418, "peak@225.03": 1419, "peak@213.98": 1420, "peak@212.97": 1421, "peak@90.09": 1422}, "norms": null, "mapfile_path": null, "__numpys": [], "__scipys": [], "__ignoreds": [], "__recursive_saveloads": [], "__weights_format": "np.ndarray"} \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/spectral_similarity/test1.json Tue Jun 27 14:25:01 2023 +0000 @@ -0,0 +1,1 @@ +{"__Scores__": true, "is_symmetric": false, "references": [{"scannumber": "1161", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C4H10NO3PS", "inchikey": "YASYVMFAVPKPKE-SECBINFHSA-N", "smiles": "COP(=O)(N=C(O)C)SC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "num_peaks": "16", "compound_name": "Acephate", "retention_time": 1.232997, "precursor_mz": 184.0194, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.09368, 1128.0], [93.11512, 1241.0], [95.10279, 1118.0], [101.31465, 1152.0], [102.90688, 1322.0], [103.98039, 1201.0], [112.01607, 12289.0], [112.99994, 38027.0], [115.00399, 1634.0], [124.98121, 922.0], [128.97701, 9208.0], [132.57193, 1350.0], [135.84808, 1428.0], [142.99275, 16419.0], [147.94205, 1750.0], [173.5094, 2353.0]]}, {"scannumber": "2257", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H11NO2", "inchikey": "CVXBEEMKQHEXEN-UHFFFAOYSA-N", "smiles": "CN=C(Oc1cccc2c1cccc2)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"145.06491": "Theoretical m/z 145.064787, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=2C=CC=CC12, Annotation [C10H8O+H]+, Rule of HR True"}, "num_peaks": "1", "compound_name": "Carbaryl", "retention_time": 5.259445, "precursor_mz": 202.0863, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[145.06491, 1326147.0]]}, {"scannumber": "1516", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H16NO5P", "inchikey": "VEENJGZXVHKXNB-UHFFFAOYSA-N", "smiles": "COP(=O)(OC(=CC(=O)N(C)C)C)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"112.07591": "Theoretical m/z 112.075687, Mass diff 0 (1.99 ppm), SMILES O=C(C=CC)N(C)C, Annotation [C6H11NO-H]+, Rule of HR True", "127.01563": "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True", "193.02605": "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=CC=C(OP(=O)(OC)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True", "238.08437": "Theoretical m/z 238.083891, Mass diff 0 (2.01 ppm), SMILES O=C(C=C(OP(=O)(OC)OC)C)N(C)C, Annotation [C8H16NO5P+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Dicrotophos", "retention_time": 2.025499, "precursor_mz": 238.0844, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[112.074, 102027.0], [112.07591, 9070987.0], [127.01563, 3230337.0], [193.02605, 7897744.0], [238.08437, 2973124.0]]}, {"scannumber": "1865", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C5H12NO3PS2", "inchikey": "MCWXGJITAZMZEV-UHFFFAOYSA-N", "smiles": "CN=C(CSP(=S)(OC)OC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"88.0219": "Theoretical m/z 88.021549, Mass diff 0 (3.99 ppm), SMILES SCC=NC, Annotation [C3H7NS-H]+, Rule of HR True", "124.98233": "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True", "142.99275": "Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS", "156.95422": "Theoretical m/z 156.954136, Mass diff 0 (0.54 ppm), SMILES S=P(S)(OC)OC, Annotation [C2H7O2PS2-H]+, Rule of HR True", "170.97": "Theoretical m/z 170.969791, Mass diff 0 (1.22 ppm), SMILES S=P(OC)(OC)SC, Annotation [C3H9O2PS2-H]+, Rule of HR True", "197.98123": "Theoretical m/z 197.980686, Mass diff 0.001 (2.75 ppm), SMILES S=P(OC)SCC(O)=NC, Annotation [C4H10NO2PS2-H]+, Rule of HR True", "198.96501": "Theoretical m/z 198.965248, Mass diff 0 (0 ppm), Formula C4H8O3PS2", "230.00722": "Theoretical m/z 230.006895, Mass diff 0 (1.41 ppm), SMILES S=P(OC)(OC)SCC(O)=NC, Annotation [C5H12NO3PS2+H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Dimethoate", "retention_time": 2.866696, "precursor_mz": 230.0072, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[88.0219, 548446.0], [124.98233, 183861.0], [142.99275, 722053.0], [156.95422, 80792.0], [170.97, 1426256.0], [197.98123, 240915.0], [198.96501, 5415933.0], [230.00722, 497851.0]]}, {"scannumber": "3852", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H22NO4Cl", "inchikey": "QNBTYORWCCMPQP-UHFFFAOYSA-N", "smiles": "COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"114.05532": "Theoretical m/z 114.054958, Mass diff 0 (3.17 ppm), SMILES O=CN1CCOCC1, Annotation [C5H9NO2-H]+, Rule of HR True", "125.01571": "Theoretical m/z 125.015255, Mass diff 0 (3.64 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "138.99484": "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO", "155.0705": "Theoretical m/z 155.070819, Mass diff 0 (0 ppm), Formula C8H11O3", "165.05519": "Theoretical m/z 165.055169, Mass diff -0.001 (0 ppm), Formula C9H9O3", "195.08057": "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O", "215.0262": "Theoretical m/z 215.026368, Mass diff 0 (0 ppm), Formula C13H8ClO", "223.07544": "Theoretical m/z 223.075837, Mass diff 0 (1.78 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(C)CC, Annotation [C12H14ClNO]+, Rule of HR False", "227.02576": "Theoretical m/z 227.026368, Mass diff 0 (0 ppm), Formula C14H8ClO", "229.04225": "Theoretical m/z 229.041467, Mass diff 0.001 (3.42 ppm), SMILES ClC1=CC=C(C=C1)CC2=CC=C(OC)C=C2, Annotation [C14H13ClO-3H]+, Rule of HR True", "235.07555": "Theoretical m/z 235.075842, Mass diff 0 (1.24 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO-2H]+, Rule of HR False", "238.09914": "Theoretical m/z 238.099317, Mass diff 0 (0.75 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO+H]+, Rule of HR True", "243.02142": "Theoretical m/z 243.021282, Mass diff -0.001 (0 ppm), Formula C14H8ClO2", "257.03726": "Theoretical m/z 257.036371, Mass diff 0.001 (3.46 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(O)=C2, Annotation [C15H13ClO2-3H]+, Rule of HR True", "266.0943": "Theoretical m/z 266.093756, Mass diff 0.001 (2.04 ppm), SMILES O=CC=C(C=1C=CC=CC1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H16O3-2H]+, Rule of HR False", "273.06772": "Theoretical m/z 273.067676, Mass diff 0 (0.16 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(OC)=C2, Annotation [C16H15ClO2-H]+, Rule of HR True", "301.06311": "Theoretical m/z 301.06261, Mass diff 0 (1.66 ppm), SMILES O=CC=C(C1=CC=C(Cl)C=C1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H15ClO3-H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Dimethomorph", "retention_time": 7.060486, "precursor_mz": 388.1316, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[114.05532, 468862.0], [125.01571, 886745.0], [138.99484, 4138370.0], [155.0705, 425164.0], [165.05519, 15513399.0], [165.06543, 350695.0], [195.08057, 386226.0], [215.0262, 490061.0], [223.07544, 702025.0], [227.02576, 230514.0], [229.04225, 216308.0], [235.07555, 241142.0], [238.09914, 1323577.0], [242.04929, 2449236.0], [243.02142, 891584.0], [257.03726, 578874.0], [258.04443, 3232295.0], [266.0943, 358273.0], [270.04492, 608851.0], [273.06772, 3866006.0], [286.03912, 483547.0], [301.06311, 4060551.0]]}, {"scannumber": "1009", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C2H8NO2PS", "inchikey": "NNKVPIKMPCQWCG-ZCFIWIBFSA-N", "smiles": "COP(=O)(SC)N", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"109.98272": "Theoretical m/z 109.982395, Mass diff 0 (2.96 ppm), SMILES O=P(SC)N, Annotation [CH6NOPS-H]+, Rule of HR True", "127.99321": "Theoretical m/z 127.992964, Mass diff 0 (1.92 ppm), SMILES O=P(S)(OC)N, Annotation [CH6NO2PS+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Methamidophos", "retention_time": 1.153307, "precursor_mz": 142.0089, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[98.00042, 37721.0], [109.98272, 71172.0], [112.01607, 2867923.0], [127.99321, 75837.0]]}, {"scannumber": "1924", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C7H13O6P", "inchikey": "GEPDYQSQVLXLEU-UHFFFAOYSA-N", "smiles": "COC(=O)C=C(OP(=O)(OC)OC)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"99.04416": "Theoretical m/z 99.044056, Mass diff 0 (1.05 ppm), SMILES O=C(OC)C=CC, Annotation [C5H8O2-H]+, Rule of HR True", "127.01563": "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True", "193.02605": "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=C(OC)C=C(OP(=O)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True", "225.05209": "Theoretical m/z 225.052259, Mass diff 0 (0.75 ppm), SMILES O=C(OC)C=C(OP(=O)(OC)OC)C, Annotation [C7H13O6P+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Mevinphos", "retention_time": 2.876307, "precursor_mz": 225.0525, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[99.04416, 295529.0], [127.01563, 1960973.0], [193.02605, 1150190.0], [225.05209, 101872.0]]}, {"scannumber": "1246", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C5H12NO4PS", "inchikey": "PZXOQEXFMJCDPG-UHFFFAOYSA-N", "smiles": "CN=C(CSP(=O)(OC)OC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"104.01654": "Theoretical m/z 104.01646, Mass diff 0 (0.77 ppm), SMILES OC(=NC)CS, Annotation [C3H7NOS-H]+, Rule of HR True", "124.98233": "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES O=P(OC)SC, Annotation [C2H7O2PS-H]+, Rule of HR True", "127.01563": "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P", "128.97701": "Theoretical m/z 128.97698, Mass diff 0 (0.23 ppm), SMILES O=P(O)(S)OC, Annotation [CH5O3PS+H]+, Rule of HR True", "142.99275": "Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES O=P(S)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Omethoate", "retention_time": 1.33423, "precursor_mz": 214.0303, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[104.01654, 86844.0], [124.98233, 194375.0], [127.01563, 4696021.0], [128.97701, 47970.0], [142.99275, 4310988.0]]}, {"scannumber": "5447", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H20O6P2S3", "inchikey": "WWJZWCUNLNYYAU-UHFFFAOYSA-N", "smiles": "COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"124.98233": "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True", "125.00596": "Theoretical m/z 125.005565, Mass diff 0 (3.16 ppm), SMILES OC1=CC=C(S)C=C1, Annotation [C6H6OS-H]+, Rule of HR True", "127.01563": "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P", "139.02167": "Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS", "139.05467": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "140.95975": "Theoretical m/z 140.959768, Mass diff -0.001 (0 ppm), Formula C2H6OPS2", "142.99275": "Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES S=P(O)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True", "154.99849": "Theoretical m/z 154.998917, Mass diff 0 (0 ppm), Formula C7H7S2", "157.00861": "Theoretical m/z 157.008827, Mass diff 0 (0 ppm), Formula C3H10O3PS", "171.02641": "Theoretical m/z 171.026846, Mass diff 0 (0 ppm), Formula C11H7S", "183.02695": "Theoretical m/z 183.0263, Mass diff 0.001 (3.55 ppm), SMILES S(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C12H10S-3H]+, Rule of HR True", "187.02121": "Theoretical m/z 187.021761, Mass diff 0 (0 ppm), Formula C11H7OS", "199.02151": "Theoretical m/z 199.021219, Mass diff 0 (1.46 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-3H]+, Rule of HR True", "201.03729": "Theoretical m/z 201.036869, Mass diff 0 (2.1 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-H]+, Rule of HR True", "211.03268": "Theoretical m/z 211.032278, Mass diff -0.001 (0 ppm), Formula C3H17O4P2S", "215.01689": "Theoretical m/z 215.016122, Mass diff 0.001 (3.57 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-3H]+, Rule of HR True", "217.03214": "Theoretical m/z 217.031772, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-H]+, Rule of HR True", "218.98798": "Theoretical m/z 218.988091, Mass diff 0 (0 ppm), Formula C7H8O4PS", "219.02972": "Theoretical m/z 219.029348, Mass diff -0.001 (0 ppm), Formula C11H7O5", "230.99336": "Theoretical m/z 230.993832, Mass diff 0 (0 ppm), Formula C12H7OS2", "233.00958": "Theoretical m/z 233.010484, Mass diff 0 (0 ppm), Formula C2H18O4PS3", "247.02538": "Theoretical m/z 247.026134, Mass diff 0 (0 ppm), Formula C3H20O4PS3", "262.99268": "Theoretical m/z 262.993177, Mass diff 0 (0 ppm), Formula C12H8O3PS", "278.98856": "Theoretical m/z 278.988091, Mass diff -0.001 (0 ppm), Formula C12H8O4PS", "293.00336": "Theoretical m/z 293.003741, Mass diff 0 (0 ppm), Formula C13H10O4PS", "294.96494": "Theoretical m/z 294.965248, Mass diff 0 (0 ppm), Formula C12H8O3PS2", "296.99844": "Theoretical m/z 296.998656, Mass diff 0 (0 ppm), Formula C12H10O5PS", "311.01453": "Theoretical m/z 311.015175, Mass diff 0 (0 ppm), Formula C14H16PS3", "313.01282": "Theoretical m/z 313.01164, Mass diff 0.001 (3.77 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)OC, Annotation [C13H13O3PS2+H]+, Rule of HR True", "341.00787": "Theoretical m/z 341.00658, Mass diff 0.001 (3.78 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)(OC)OC, Annotation [C14H15O4PS2-H]+, Rule of HR True", "357.03922": "Theoretical m/z 357.038413, Mass diff -0.001 (0 ppm), Formula C15H18O4PS2"}, "num_peaks": "44", "compound_name": "Temephos", "retention_time": 7.736881, "precursor_mz": 466.9978, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[124.98233, 218400.0], [125.00596, 124192.0], [127.01563, 590561.0], [139.02167, 79978.0], [139.05467, 105470.0], [140.95975, 428071.0], [142.99275, 7482486.0], [154.99849, 619650.0], [157.00861, 365474.0], [171.02641, 502869.0], [172.03448, 151150.0], [183.02695, 176056.0], [184.03453, 206568.0], [187.02121, 240339.0], [199.02151, 245544.0], [200.02902, 385101.0], [201.03729, 198527.0], [211.03268, 88063.0], [215.01689, 538632.0], [217.03214, 259530.0], [218.98798, 87371.0], [219.02972, 94609.0], [230.99336, 108101.0], [232.03233, 244260.0], [233.00958, 88058.0], [247.02538, 224924.0], [248.03291, 127038.0], [261.98486, 132283.0], [262.99268, 185876.0], [264.00052, 186556.0], [278.98856, 208891.0], [293.00336, 81563.0], [293.99384, 84250.0], [294.96494, 87413.0], [296.99844, 481380.0], [298.0065, 151600.0], [311.01453, 119733.0], [313.01282, 181581.0], [327.99893, 299098.0], [341.00787, 2218540.0], [342.01566, 293721.0], [356.03104, 227870.0], [357.03922, 75786.0], [387.9765, 125383.0]]}, {"scannumber": "1625", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C4H8O4Cl3P", "inchikey": "NFACJZMKEDPNKN-VKHMYHEASA-N", "smiles": "COP(=O)(C(C(Cl)(Cl)Cl)O)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"97.00512": "Theoretical m/z 97.004911, Mass diff 0 (2.15 ppm), SMILES O=P(O)OC, Annotation [CH5O3P+H]+, Rule of HR True", "112.99994": "Theoretical m/z 113.00037, Mass diff 0 (0 ppm), Formula CH6O4P", "127.01563": "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)CO, Annotation [C2H7O4P+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Trichlorfon", "retention_time": 2.242985, "precursor_mz": 256.9308, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[93.01007, 104589.0], [97.00512, 72293.0], [112.99994, 32292.0], [127.01563, 3150219.0]]}, {"scannumber": "2002", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H18NO4PS2", "inchikey": "LESVOLZBIFDZGS-ZETCQYMHSA-N", "smiles": "CN=C(C(SCCSP(=O)(OC)OC)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"118.03215": "Theoretical m/z 118.032108, Mass diff 0 (0.36 ppm), SMILES OC(=NC)C(S)C, Annotation [C4H9NOS-H]+, Rule of HR True", "146.06366": "Theoretical m/z 146.063404, Mass diff 0 (1.75 ppm), SMILES OC(=NC)C(SCC)C, Annotation [C6H13NOS-H]+, Rule of HR True", "288.04907": "Theoretical m/z 288.04875, Mass diff 0 (1.11 ppm), SMILES O=P(OC)(OC)SCCSC(C(O)=NC)C, Annotation [C8H18NO4PS2+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Vamidothion", "retention_time": 2.914602, "precursor_mz": 288.0491, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[118.03215, 464396.0], [146.06366, 10321336.0], [288.04907, 1456244.0]]}, {"scannumber": "1209", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C7H14N2O4S", "inchikey": "YRRKLBAKDXSTNC-UHFFFAOYSA-N", "smiles": "CN=C(ON=CC(S(=O)(=O)C)(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"86.06018": "Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=CC(C)C, Annotation [C4H9NO-H]+, Rule of HR True", "106.03234": "Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS", "120.04782": "Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS", "148.04301": "Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C=N)(C)C, Annotation [C5H11NO2S-H]+, Rule of HR True", "166.05334": "Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C=NO)(C)C, Annotation [C5H11NO3S+H]+, Rule of HR True", "223.07454": "Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C=NOC(O)=NC)(C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Aldicarb sulfone", "retention_time": 1.483623, "precursor_mz": 223.075, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[86.06018, 763151.0], [106.03234, 330646.0], [120.04782, 16624.0], [148.03964, 11931.0], [148.04301, 1170924.0], [166.05334, 738329.0], [208.9567, 12192.0], [223.06381, 99297.0], [223.07454, 90546.0]]}, {"scannumber": "4766", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H30N2O5S", "inchikey": "FYZBOYWSHKHDMT-UHFFFAOYSA-N", "smiles": "CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"90.03748": "Theoretical m/z 90.037197, Mass diff 0 (3.15 ppm), SMILES SNC(C)C, Annotation [C3H9NS-H]+, Rule of HR True", "102.00096": "Theoretical m/z 102.00136, Mass diff 0 (0 ppm), Formula C3H4NOS", "109.02874": "Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True", "111.08049": "Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O", "112.07591": "Theoretical m/z 112.075693, Mass diff 0 (1.94 ppm), SMILES O=CCCNC(C)C, Annotation [C6H13NO-3H]+, Rule of HR True", "115.05431": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.07085": "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES O=C(OCC)CCN, Annotation [C5H11NO2-H]+, Rule of HR True", "125.00558": "Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS", "133.0649": "Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True", "137.05998": "Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True", "143.04921": "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O", "149.04198": "Theoretical m/z 149.042496, Mass diff 0 (0 ppm), Formula C9H9S", "153.0369": "Theoretical m/z 153.037411, Mass diff 0 (0 ppm), Formula C8H9OS", "158.11797": "Theoretical m/z 158.117557, Mass diff 0 (2.61 ppm), SMILES O=C(OCC)CCNC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True", "161.06012": "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2", "162.0676": "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False", "167.01654": "Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S", "167.05246": "Theoretical m/z 167.053061, Mass diff 0 (0 ppm), Formula C9H11OS", "171.0114": "Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S", "177.03709": "Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS", "195.04765": "Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S"}, "num_peaks": "22", "compound_name": "Benfuracarb", "retention_time": 7.163228, "precursor_mz": 411.1956, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.03748, 30498.0], [102.00096, 69259.0], [109.02874, 31641.0], [111.08049, 29319.0], [112.07591, 44046.0], [115.05431, 43630.0], [116.07085, 30236.0], [125.00558, 53990.0], [133.0649, 58728.0], [137.05998, 23811.0], [143.04921, 51685.0], [144.05734, 107852.0], [149.04198, 61180.0], [153.0369, 175741.0], [158.11797, 70456.0], [161.06012, 99721.0], [162.0676, 971826.0], [167.01654, 45521.0], [167.05246, 131346.0], [171.0114, 23364.0], [177.03709, 172641.0], [195.04765, 2265269.0]]}, {"scannumber": "1209", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C7H14N2O4S", "inchikey": "CTJBHIROCMPUKL-HOITVRGQSA-N", "smiles": "CN=C(ON=C(C(S(=O)(=O)C)C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"86.06018": "Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=C(C)CC, Annotation [C4H9NO-H]+, Rule of HR True", "106.03234": "Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS", "120.04782": "Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS", "148.04301": "Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C(=N)C)C, Annotation [C5H11NO2S-H]+, Rule of HR True", "166.05334": "Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C(=NO)C)C, Annotation [C5H11NO3S+H]+, Rule of HR True", "223.07454": "Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C(=NOC(O)=NC)C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Butoxycarboxim", "retention_time": 1.483623, "precursor_mz": 223.075, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[86.06018, 763151.0], [106.03234, 330646.0], [120.04782, 16624.0], [148.03964, 11931.0], [148.04301, 1170924.0], [166.05334, 738329.0], [208.9567, 12192.0], [223.06381, 99297.0], [223.07454, 90546.0]]}, {"scannumber": "4928", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H26N2O5S", "inchikey": "HAWJXYBZNNRMNO-UHFFFAOYSA-N", "smiles": "CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"87.02665": "Theoretical m/z 87.026846, Mass diff 0 (0 ppm), Formula C4H7S", "90.03748": "Theoretical m/z 90.037745, Mass diff 0 (0 ppm), Formula C3H8NS", "91.05442": "Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "95.04954": "Theoretical m/z 95.049139, Mass diff 0 (4.22 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "97.01102": "Theoretical m/z 97.011196, Mass diff 0 (0 ppm), Formula C5H5S", "105.0702": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04936": "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-H]+, Rule of HR True", "107.08593": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "109.02874": "Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True", "109.0651": "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True", "111.0808": "Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O", "115.05464": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06246": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.07032": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "121.06524": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "122.03665": "Theoretical m/z 122.036233, Mass diff 0 (3.42 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2]+, Rule of HR False", "123.04434": "Theoretical m/z 123.044058, Mass diff 0 (2.29 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2+H]+, Rule of HR True", "125.00596": "Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS", "131.04935": "Theoretical m/z 131.049142, Mass diff 0 (1.59 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-3H]+, Rule of HR True", "133.0649": "Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True", "134.07285": "Theoretical m/z 134.072617, Mass diff 0 (1.74 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O]+, Rule of HR False", "135.08093": "Theoretical m/z 135.080442, Mass diff 0 (3.61 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O+H]+, Rule of HR True", "137.05998": "Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True", "139.02167": "Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS", "139.05775": "Theoretical m/z 139.058146, Mass diff 0 (0 ppm), Formula C8H11S", "143.04967": "Theoretical m/z 143.04969, Mass diff -0.001 (0 ppm), Formula C10H7O", "145.0649": "Theoretical m/z 145.064788, Mass diff 0 (0.77 ppm), SMILES OC1=CC=CC(=C1)CC(C)C, Annotation [C10H14O-5H]+, Rule of HR True", "146.07314": "Theoretical m/z 146.072623, Mass diff 0.001 (3.54 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-2H]+, Rule of HR False", "147.04451": "Theoretical m/z 147.044061, Mass diff 0 (3.05 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-3H]+, Rule of HR True", "147.08089": "Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True", "149.00584": "Theoretical m/z 149.006111, Mass diff 0 (0 ppm), Formula C8H5OS", "149.04247": "Theoretical m/z 149.042496, Mass diff -0.001 (0 ppm), Formula C9H9S", "149.06004": "Theoretical m/z 149.059711, Mass diff 0 (2.21 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-H]+, Rule of HR True", "153.00082": "Theoretical m/z 153.001025, Mass diff 0 (0 ppm), Formula C7H5O2S", "153.0374": "Theoretical m/z 153.037411, Mass diff -0.001 (0 ppm), Formula C8H9OS", "161.06012": "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2", "162.0676": "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False", "163.07562": "Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-H]+, Rule of HR True", "164.08348": "Theoretical m/z 164.083176, Mass diff 0 (1.85 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2]+, Rule of HR False", "165.09103": "Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2+H]+, Rule of HR True", "167.01654": "Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S", "167.05304": "Theoretical m/z 167.053061, Mass diff -0.001 (0 ppm), Formula C9H11OS", "171.0114": "Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S", "177.03709": "Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS", "195.04765": "Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S"}, "num_peaks": "49", "compound_name": "Furathiocarb", "retention_time": 7.19165, "precursor_mz": 383.1642, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[87.02665, 170322.0], [90.03748, 426298.0], [91.05442, 232061.0], [95.04954, 175219.0], [97.01102, 504855.0], [105.0702, 848188.0], [107.04936, 404555.0], [107.08593, 329012.0], [109.02874, 370826.0], [109.0651, 289619.0], [111.0808, 200502.0], [115.05464, 651489.0], [116.06246, 367386.0], [117.07032, 300497.0], [118.07793, 135317.0], [121.06524, 216247.0], [122.03665, 593314.0], [123.04434, 862460.0], [125.00596, 4842440.0], [131.04935, 572523.0], [133.0649, 1461373.0], [134.01871, 277355.0], [134.07285, 254631.0], [135.08093, 991426.0], [137.05998, 186090.0], [139.02167, 356706.0], [139.05775, 475631.0], [143.04967, 427124.0], [144.05734, 1163702.0], [145.0649, 273080.0], [146.07314, 822073.0], [147.04451, 460929.0], [147.08089, 234097.0], [149.00584, 154496.0], [149.04247, 1446405.0], [149.06004, 3536863.0], [153.00082, 192002.0], [153.0374, 1282857.0], [161.06012, 1492726.0], [162.0676, 9461931.0], [163.07562, 216378.0], [164.08348, 6924294.0], [165.09103, 228313.0], [167.01654, 354658.0], [167.05304, 10929155.0], [171.0114, 128914.0], [177.03709, 3978125.0], [180.02414, 213051.0], [195.04765, 11849349.0]]}, {"scannumber": "3333", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H11N3OS", "inchikey": "RRVIAQKBTUQODI-UHFFFAOYSA-N", "smiles": "CN=C(N(c1nc2c(s1)cccc2)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "109.01102": "Theoretical m/z 109.010646, Mass diff 0 (3.43 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True", "124.02193": "Theoretical m/z 124.021549, Mass diff 0 (3.07 ppm), SMILES SC=1C=CC=CC1N, Annotation [C6H7NS-H]+, Rule of HR True", "163.03316": "Theoretical m/z 163.032444, Mass diff 0.001 (4.39 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S-H]+, Rule of HR True", "165.04836": "Theoretical m/z 165.048094, Mass diff 0 (1.61 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S+H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Methabenzthiazuron", "retention_time": 6.711947, "precursor_mz": 222.0702, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.0498, 456372.0], [109.01102, 367319.0], [123.01394, 375280.0], [124.02193, 2568680.0], [132.06825, 123566.0], [150.02492, 9399192.0], [163.03316, 152108.0], [165.04836, 9598566.0]]}, {"scannumber": "1984", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H16N4OS", "inchikey": "HBPDKDSFLXWOAE-UHFFFAOYSA-N", "smiles": "CN=C(N(c1nnc(s1)C(C)(C)C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"88.0219": "Theoretical m/z 88.021547, Mass diff 0 (4.01 ppm), SMILES SCN(C)C, Annotation [C3H9NS-3H]+, Rule of HR True", "89.01719": "Theoretical m/z 89.016796, Mass diff 0 (4.43 ppm), SMILES N=C(S)NC, Annotation [C2H6N2S-H]+, Rule of HR True", "101.04233": "Theoretical m/z 101.041948, Mass diff 0 (3.78 ppm), SMILES SCC(C)(C)C, Annotation [C5H12S-3H]+, Rule of HR True", "116.0279": "Theoretical m/z 116.027693, Mass diff 0 (1.79 ppm), SMILES N=1N=C(SC1)NC, Annotation [C3H5N3S+H]+, Rule of HR True", "141.04826": "Theoretical m/z 141.048099, Mass diff 0 (1.14 ppm), SMILES N=1N=C(SC1)C(C)(C)C, Annotation [C6H10N2S-H]+, Rule of HR True", "142.04346": "Theoretical m/z 142.043344, Mass diff 0 (0.82 ppm), SMILES N=CSCN(C=NC)C, Annotation [C5H11N3S-3H]+, Rule of HR True", "156.05936": "Theoretical m/z 156.058994, Mass diff 0 (2.35 ppm), SMILES N=1N=C(SC1N)C(C)(C)C, Annotation [C6H11N3S-H]+, Rule of HR True", "172.09081": "Theoretical m/z 172.0903, Mass diff 0.001 (2.97 ppm), SMILES N=1N=C(SC1NC)C(C)(C)C, Annotation [C7H13N3S+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Tebuthiuron", "retention_time": 4.241355, "precursor_mz": 229.1121, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[88.0219, 230604.0], [89.01719, 2030070.0], [101.04233, 435137.0], [116.0279, 20609154.0], [141.04826, 319289.0], [142.04346, 1851694.0], [156.05936, 1133851.0], [157.06721, 6762498.0], [172.09081, 12592908.0]]}, {"scannumber": "2185", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H8N4OS", "inchikey": "HFCYZXMHUIHAQI-UHFFFAOYSA-N", "smiles": "OC(=Nc1ccccc1)Nc1cnns1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.04957": "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "102.0123": "Theoretical m/z 102.012045, Mass diff 0 (2.5 ppm), SMILES N1=NC=C(S1)N, Annotation [C2H3N3S+H]+, Rule of HR True", "105.04477": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "127.99126": "Theoretical m/z 127.991302, Mass diff 0 (0.32 ppm), SMILES N=C(O)NC(SN)=C, Annotation [C3H7N3OS-5H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Thidiazuron", "retention_time": 4.909884, "precursor_mz": 221.0497, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.04957, 154355.0], [94.0652, 188105.0], [95.04929, 172328.0], [102.0123, 2547264.0], [105.04477, 127605.0], [120.04464, 76344.0], [127.99126, 615346.0]]}, {"scannumber": "2307", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO2S", "inchikey": "HEZNVIYQEUHLNI-UHFFFAOYSA-N", "smiles": "CCSCc1ccccc1OC(=NC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"95.04929": "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "107.04936": "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC=1C=CC=CC1C, Annotation [C7H8O-H]+, Rule of HR True", "120.08101": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "134.0966": "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N"}, "num_peaks": "6", "compound_name": "Ethiofencarb", "retention_time": 5.074083, "precursor_mz": 226.09, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[95.04929, 42106.0], [105.04477, 32913.0], [107.04936, 243964.0], [120.08101, 4266.0], [134.0966, 5759.0], [147.93529, 2678.0]]}, {"scannumber": "2724", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO2S", "inchikey": "YFBPRJGDJKVWAH-UHFFFAOYSA-N", "smiles": "CN=C(Oc1cc(C)c(c(c1)C)SC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"121.06488": "Theoretical m/z 121.064792, Mass diff 0 (0.72 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O-H]+, Rule of HR True", "122.07284": "Theoretical m/z 122.072617, Mass diff 0 (1.82 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O]+, Rule of HR False", "169.06853": "Theoretical m/z 169.068159, Mass diff 0 (2.19 ppm), SMILES OC=1C=C(C(SC)=C(C1)C)C, Annotation [C9H12OS+H]+, Rule of HR True", "226.08951": "Theoretical m/z 226.089628, Mass diff 0 (0.52 ppm), SMILES OC(=NC)OC=1C=C(C(SC)=C(C1)C)C, Annotation [C11H15NO2S+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Methiocarb", "retention_time": 6.352629, "precursor_mz": 226.0899, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[121.06488, 799606.0], [122.07284, 96691.0], [169.06853, 4882474.0], [226.08951, 145633.0]]}, {"scannumber": "1753", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H15NO3", "inchikey": "DUEPRVBVGDRKAG-UHFFFAOYSA-N", "smiles": "CN=C(Oc1cccc2c1OC(C2)(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05442": "Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "95.04929": "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "105.03379": "Theoretical m/z 105.033494, Mass diff 0 (2.82 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-3H]+, Rule of HR True", "111.04436": "Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True", "119.04944": "Theoretical m/z 119.049142, Mass diff 0 (2.5 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-3H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "123.04434": "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OCOC=1C=CC=CC1, Annotation [C7H8O2-H]+, Rule of HR True", "137.05997": "Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES OCOC1=CC=CC(=C1)C, Annotation [C8H10O2-H]+, Rule of HR True", "147.08089": "Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True"}, "num_peaks": "10", "compound_name": "Carbofuran", "retention_time": 4.14677, "precursor_mz": 222.1128, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05442, 804154.0], [95.04929, 737907.0], [105.03379, 225770.0], [105.04506, 153330.0], [111.04436, 105844.0], [119.04944, 164758.0], [119.0857, 227890.0], [123.04434, 10121862.0], [137.05997, 448261.0], [147.08089, 104307.0]]}, {"scannumber": "4866", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H15N2O2Cl", "inchikey": "IVUXTESCPZUGJC-UHFFFAOYSA-N", "smiles": "Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"94.04169": "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "106.06546": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "118.06519": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "119.07315": "Theoretical m/z 119.073499, Mass diff 0 (0 ppm), Formula C8H9N", "120.081": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "126.99488": "Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True", "128.06239": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.01042": "Theoretical m/z 129.010176, Mass diff 0 (1.89 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True", "139.00583": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "145.0649": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "146.06033": "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO", "147.06796": "Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO", "149.01559": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "154.06534": "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N", "155.06065": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "155.07309": "Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N", "163.03091": "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl", "163.08679": "Theoretical m/z 163.086582, Mass diff 0 (1.28 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O-H]+, Rule of HR True", "175.03131": "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl", "182.05989": "Theoretical m/z 182.060037, Mass diff 0 (0.81 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-3H]+, Rule of HR True", "183.06813": "Theoretical m/z 183.067862, Mass diff 0 (1.46 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-2H]+, Rule of HR False", "190.04181": "Theoretical m/z 190.042352, Mass diff 0 (0 ppm), Formula C11H9ClN", "191.02574": "Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO", "211.06313": "Theoretical m/z 211.062781, Mass diff 0 (1.65 ppm), SMILES O=CNC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C13H11NO2-2H]+, Rule of HR False", "218.03699": "Theoretical m/z 218.036716, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO-H]+, Rule of HR True", "219.04449": "Theoretical m/z 219.044541, Mass diff 0 (0.23 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO]+, Rule of HR False", "246.03224": "Theoretical m/z 246.031635, Mass diff 0.001 (2.46 ppm), SMILES O=CNC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1, Annotation [C13H10ClNO2-H]+, Rule of HR True"}, "num_peaks": "34", "compound_name": "Chloroxuron", "retention_time": 6.824893, "precursor_mz": 291.09, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[94.04169, 27706.0], [98.99973, 58512.0], [106.06546, 243512.0], [118.06519, 562204.0], [119.07315, 45536.0], [120.081, 78773.0], [126.99488, 83528.0], [128.06239, 310868.0], [129.01042, 87060.0], [139.00583, 288886.0], [145.0649, 99810.0], [146.06033, 24021.0], [147.06796, 35662.0], [149.01559, 36207.0], [152.00261, 21619.0], [154.06534, 101982.0], [155.06065, 198243.0], [155.07309, 108829.0], [163.03091, 1196885.0], [163.08679, 138657.0], [164.09476, 19883.0], [168.05711, 61850.0], [173.50755, 33783.0], [175.03131, 42262.0], [182.05989, 34322.0], [183.06813, 160230.0], [190.04181, 279261.0], [191.02574, 49125.0], [211.06313, 28451.0], [218.03699, 1977628.0], [219.04449, 20961.0], [233.15379, 75598.0], [246.03224, 40845.0], [249.18484, 96150.0]]}, {"scannumber": "2586", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H13N2OCl", "inchikey": "JXCGFZXSOMJFOA-UHFFFAOYSA-N", "smiles": "OC(=Nc1ccc(c(c1)Cl)C)N(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03883": "Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "96.04461": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "104.04956": "Theoretical m/z 104.049478, Mass diff 0 (0.79 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-3H]+, Rule of HR True", "105.04477": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "105.05748": "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-2H]+, Rule of HR False", "113.01541": "Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "125.01533": "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True", "132.04463": "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-3H]+, Rule of HR True", "133.05254": "Theoretical m/z 133.052222, Mass diff 0 (2.39 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-2H]+, Rule of HR False", "140.02612": "Theoretical m/z 140.026157, Mass diff 0 (0.26 ppm), SMILES ClC1=CC(N)=CC=C1C, Annotation [C7H8ClN-H]+, Rule of HR True", "153.02165": "Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2", "168.02145": "Theoretical m/z 168.021076, Mass diff 0 (2.23 ppm), SMILES ClC1=CC(N=CO)=CC=C1C, Annotation [C8H8ClNO-H]+, Rule of HR True"}, "num_peaks": "14", "compound_name": "Chlortoluron", "retention_time": 5.193264, "precursor_mz": 213.0795, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03883, 57032.0], [95.04929, 125786.0], [96.04461, 17062.0], [98.99973, 31149.0], [104.04956, 355337.0], [105.04477, 72262.0], [105.05748, 49060.0], [113.01541, 282031.0], [125.01533, 380427.0], [132.04463, 44913.0], [133.05254, 86668.0], [140.02612, 1662428.0], [153.02165, 91587.0], [168.02145, 83345.0]]}, {"scannumber": "2273", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H22N2O", "inchikey": "DQZCVNGCTZLGAQ-UHFFFAOYSA-N", "smiles": "CN(C(=NC1CCCCCCC1)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.07108": "Theoretical m/z 89.070936, Mass diff 0 (1.62 ppm), SMILES N=C(O)N(C)C, Annotation [C3H8N2O+H]+, Rule of HR True", "111.11694": "Theoretical m/z 111.116825, Mass diff 0 (1.04 ppm), SMILES C1CCCCCCC1, Annotation [C8H16-H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Cycluron", "retention_time": 5.00998, "precursor_mz": 199.1809, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.07108, 1303776.0], [111.11694, 18709.0], [147.92079, 14411.0], [147.93768, 15209.0]]}, {"scannumber": "3582", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H21NO4", "inchikey": "LNJNFVJKDJYTEU-UHFFFAOYSA-N", "smiles": "CCOc1cc(ccc1OCC)N=C(OC(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"152.07103": "Theoretical m/z 152.070606, Mass diff 0 (2.79 ppm), SMILES OC1=CC(N)=CC=C1OCC, Annotation [C8H11NO2-H]+, Rule of HR True", "180.06563": "Theoretical m/z 180.065525, Mass diff 0 (0.58 ppm), SMILES OC(O)=NC1=CC=C(OCC)C=C1, Annotation [C9H11NO3-H]+, Rule of HR True", "180.10194": "Theoretical m/z 180.101911, Mass diff 0 (0.16 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C)C, Annotation [C10H13NO2+H]+, Rule of HR True", "198.0762": "Theoretical m/z 198.076078, Mass diff 0 (0.61 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(O)=C1, Annotation [C9H11NO4+H]+, Rule of HR True", "208.09682": "Theoretical m/z 208.09682, Mass diff 0 (0 ppm), SMILES OC=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO3-H]+, Rule of HR True", "226.10776": "Theoretical m/z 226.107389, Mass diff 0 (1.64 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO4+H]+, Rule of HR True", "268.15411": "Theoretical m/z 268.154341, Mass diff 0 (0.86 ppm), SMILES OC(=NC1=CC=C(OCC)C(OCC)=C1)OC(C)C, Annotation [C14H21NO4+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Diethofencarb", "retention_time": 6.124817, "precursor_mz": 268.1547, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[152.07103, 98482.0], [180.06563, 117586.0], [180.10194, 441784.0], [198.0762, 507187.0], [208.09682, 172166.0], [226.10776, 6612320.0], [268.15411, 115526.0]]}, {"scannumber": "5619", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H9N2O2ClF2", "inchikey": "QQQYTWIFVNKMRW-UHFFFAOYSA-N", "smiles": "O=C(Nc1ccc(cc1)Cl)N=C(c1c(F)cccc1F)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"141.01498": "Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O", "158.04167": "Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True", "311.03952": "Theoretical m/z 311.03935, Mass diff 0 (0.55 ppm), SMILES O=C(N=C(O)C=1C(F)=CC=CC1F)NC2=CC=C(Cl)C=C2, Annotation [C14H9ClF2N2O2+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Diflubenzuron", "retention_time": 6.959446, "precursor_mz": 311.0396, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[141.01498, 340685.0], [158.04167, 9035608.0], [311.03952, 2283440.0]]}, {"scannumber": "3192", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H10N2OCl2", "inchikey": "XMTQQYYKAHVGBJ-UHFFFAOYSA-N", "smiles": "OC(=Nc1ccc(c(c1)Cl)Cl)N(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"123.99487": "Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True", "125.00295": "Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False", "132.96072": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "159.97182": "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True", "172.96721": "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2", "187.96654": "Theoretical m/z 187.966449, Mass diff 0 (0.48 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Diuron", "retention_time": 5.711479, "precursor_mz": 233.0248, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[123.99487, 30141.0], [125.00295, 82231.0], [132.96072, 233186.0], [151.03258, 25890.0], [152.99777, 66942.0], [159.97182, 940217.0], [172.96721, 73012.0], [187.96654, 38425.0]]}, {"scannumber": "1320", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H13NO4", "inchikey": "SDKQRNRRDYRQKY-UHFFFAOYSA-N", "smiles": "CN=C(Oc1ccccc1C1OCCO1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"95.04929": "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "123.04434": "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC=1C=CC=CC1CO, Annotation [C7H8O2-H]+, Rule of HR True", "162.05486": "Theoretical m/z 162.054956, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True", "167.07042": "Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC=1C=CC=CC1C2OCCO2, Annotation [C9H10O3+H]+, Rule of HR True"}, "num_peaks": "6", "compound_name": "Dioxacarb", "retention_time": 2.808769, "precursor_mz": 224.092, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[95.04929, 26554.0], [123.04434, 805609.0], [162.05486, 264649.0], [167.07042, 1519113.0], [208.95668, 21966.0], [224.12801, 18664.0]]}, {"scannumber": "1667", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H13NO4", "inchikey": "XEGGRYVFLWGFHI-UHFFFAOYSA-N", "smiles": "CN=C(Oc1cccc2c1OC(O2)(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"109.02843": "Theoretical m/z 109.028408, Mass diff 0 (0.2 ppm), SMILES OC1=CC=CC(O)=C1, Annotation [C6H6O2-H]+, Rule of HR True", "167.07042": "Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC1=CC=CC=2OC(OC12)(C)C, Annotation [C9H10O3+H]+, Rule of HR True", "224.092": "Theoretical m/z 224.091734, Mass diff 0 (1.19 ppm), SMILES OC(=NC)OC1=CC=CC=2OC(OC12)(C)C, Annotation [C11H13NO4+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Bendiocarb", "retention_time": 4.036841, "precursor_mz": 224.092, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[109.02843, 576717.0], [167.07042, 2075283.0], [224.092, 50305.0], [224.12801, 22894.0]]}, {"scannumber": "2735", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H17NO2", "inchikey": "DIRFUJHNVNOBMY-VIFPVBQESA-N", "smiles": "CCC(c1ccccc1OC(=NC)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"95.04929": "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "151.1118": "Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=CC=CC1C(C)CC, Annotation [C10H14O+H]+, Rule of HR True", "152.07103": "Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True", "208.13309": "Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)CC, Annotation [C12H17NO2+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Fenobucarb", "retention_time": 5.279047, "precursor_mz": 208.1339, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[95.04929, 2304002.0], [151.1118, 339052.0], [152.07103, 1283617.0], [208.13309, 261671.0], [208.15242, 67196.0]]}, {"scannumber": "7794", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H11N2O3ClF6", "inchikey": "RYLHNOVXKPXDIP-UHFFFAOYSA-N", "smiles": "OC(=Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)N=C(c1c(F)cccc1F)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"140.03102": "Theoretical m/z 140.030628, Mass diff 0 (2.8 ppm), SMILES FC1=CC=CC(F)=C1C=N, Annotation [C7H5F2N-H]+, Rule of HR True", "141.01498": "Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O", "158.04167": "Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True", "306.03055": "Theoretical m/z 306.030348, Mass diff 0 (0.66 ppm), SMILES FC1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1N, Annotation [C13H8ClF4NO+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Flufenoxuron", "retention_time": 7.258582, "precursor_mz": 489.044, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[140.03102, 198040.0], [141.01498, 8731300.0], [141.02489, 125031.0], [158.04167, 5469943.0], [306.03055, 226666.0], [326.76685, 460767.0], [328.76389, 301405.0], [407.68225, 401379.0], [409.68002, 103253.0]]}, {"scannumber": "1879", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H11N2OF3", "inchikey": "RZILCCPWPBTYDO-UHFFFAOYSA-N", "smiles": "OC(=Nc1cccc(c1)C(F)(F)F)N(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"133.02617": "Theoretical m/z 133.02651, Mass diff 0 (0 ppm), Formula C6H4F3", "140.03056": "Theoretical m/z 140.030633, Mass diff 0 (0.52 ppm), SMILES FC(F)C=1C=CC=C(N)C1, Annotation [C7H7F2N-3H]+, Rule of HR True", "141.02579": "Theoretical m/z 141.02643, Mass diff 0 (0 ppm), Formula C6H3F2N2", "145.02599": "Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True", "160.037": "Theoretical m/z 160.036853, Mass diff 0 (0.92 ppm), SMILES FC(F)(F)C=1C=CC=C(N)C1, Annotation [C7H6F3N-H]+, Rule of HR True", "163.0365": "Theoretical m/z 163.037074, Mass diff 0 (0 ppm), Formula C7H6F3O", "168.02554": "Theoretical m/z 168.025552, Mass diff 0 (0.07 ppm), SMILES FC(F)C=1C=CC=C(N=CO)C1, Annotation [C8H7F2NO-3H]+, Rule of HR True", "173.03194": "Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2", "178.04784": "Theoretical m/z 178.047974, Mass diff 0 (0 ppm), Formula C7H7F3NO", "188.03226": "Theoretical m/z 188.031772, Mass diff 0 (2.59 ppm), SMILES FC(F)(F)C=1C=CC=C(N=CO)C1, Annotation [C8H6F3NO-H]+, Rule of HR True", "192.06305": "Theoretical m/z 192.063624, Mass diff 0 (0 ppm), Formula C8H9F3NO"}, "num_peaks": "14", "compound_name": "Fluometuron", "retention_time": 4.295248, "precursor_mz": 233.0903, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[133.02617, 72647.0], [140.03056, 412576.0], [141.02579, 30382.0], [145.02599, 1001995.0], [148.03093, 43335.0], [160.03375, 16242.0], [160.037, 1435798.0], [163.0365, 19807.0], [168.02554, 576288.0], [173.03194, 272722.0], [173.50755, 34131.0], [178.04784, 113811.0], [188.03226, 109696.0], [192.06305, 82452.0]]}, {"scannumber": "3521", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H10N3OCl", "inchikey": "GPXLRLUVLMHHIK-UHFFFAOYSA-N", "smiles": "OC(=Nc1ccccc1)Nc1ccnc(c1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"93.04498": "Theoretical m/z 93.044727, Mass diff 0 (2.72 ppm), SMILES N=1C=CC(N)=CC1, Annotation [C5H6N2-H]+, Rule of HR True", "94.06544": "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True", "111.05567": "Theoretical m/z 111.055838, Mass diff 0 (0 ppm), Formula C5H7N2O", "129.02182": "Theoretical m/z 129.021406, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC(N)=C1, Annotation [C5H5ClN2+H]+, Rule of HR True", "155.00107": "Theoretical m/z 155.001215, Mass diff 0 (0 ppm), Formula C6H4ClN2O"}, "num_peaks": "6", "compound_name": "Forchlorfenuron", "retention_time": 6.068144, "precursor_mz": 248.0593, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[93.04498, 1144138.0], [94.06544, 222850.0], [111.05567, 15214406.0], [129.02182, 20609304.0], [137.03458, 1954463.0], [155.00107, 2962225.0]]}, {"scannumber": "1109", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H15NO4", "inchikey": "RHSUJRQZTQNSLL-JTQLQIEISA-N", "smiles": "CN=C(Oc1cccc2c1OC(C2O)(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"135.08051": "Theoretical m/z 135.080448, Mass diff 0 (0.46 ppm), SMILES O(C=1C=CC=CC1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True", "163.07562": "Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1C=2C=CC=CC2OC1(C)C, Annotation [C10H12O2-H]+, Rule of HR True", "181.08611": "Theoretical m/z 181.08592, Mass diff 0 (1.05 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C10H12O3+H]+, Rule of HR True", "207.06541": "Theoretical m/z 207.065734, Mass diff 0 (0 ppm), Formula C11H11O4", "220.09669": "Theoretical m/z 220.09682, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C12H15NO3-H]+, Rule of HR True", "238.10802": "Theoretical m/z 238.107389, Mass diff 0.001 (2.65 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C12H15NO4+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "3-Hydroxycarbofuran", "retention_time": 2.534817, "precursor_mz": 238.1075, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[135.08051, 61121.0], [163.07562, 1270756.0], [181.08611, 3459316.0], [207.06541, 67306.0], [208.95668, 38515.0], [220.09669, 446913.0], [238.10802, 398788.0]]}, {"scannumber": "7519", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H17N3O7ClF3", "inchikey": "VBCVPMMZEGZULK-NRFANRHFSA-N", "smiles": "COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"104.04956": "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N", "127.04175": "Theoretical m/z 127.042199, Mass diff 0 (0 ppm), Formula C9H5N", "128.06201": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "132.04463": "Theoretical m/z 132.044939, Mass diff 0 (0 ppm), Formula C8H6NO", "134.0237": "Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2", "137.0152": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "142.06526": "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N", "149.01559": "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C2C(=C1)CCC2, Annotation [C9H9Cl-3H]+, Rule of HR True", "150.0106": "Theoretical m/z 150.011052, Mass diff 0 (0 ppm), Formula C8H5ClN", "155.06065": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "160.05058": "Theoretical m/z 160.051087, Mass diff 0 (0 ppm), Formula C8H6N3O", "162.01057": "Theoretical m/z 162.010507, Mass diff 0 (0.39 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-3H]+, Rule of HR True", "163.01862": "Theoretical m/z 163.018332, Mass diff 0 (1.77 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-2H]+, Rule of HR False", "163.03091": "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl", "164.02652": "Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-H]+, Rule of HR True", "165.03412": "Theoretical m/z 165.033982, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN]+, Rule of HR False", "167.0258": "Theoretical m/z 167.025821, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C2C(=C1)CC(O)C2, Annotation [C9H9ClO-H]+, Rule of HR True", "168.02145": "Theoretical m/z 168.022072, Mass diff 0 (0 ppm), Formula C3H4F2N3O3", "174.99464": "Theoretical m/z 174.994521, Mass diff 0 (0.68 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-5H]+, Rule of HR True", "177.01054": "Theoretical m/z 177.010171, Mass diff 0 (2.08 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-3H]+, Rule of HR True", "177.03394": "Theoretical m/z 177.03404, Mass diff 0 (0 ppm), Formula C13H5O", "179.02611": "Theoretical m/z 179.025821, Mass diff 0 (1.61 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-H]+, Rule of HR True", "180.02089": "Theoretical m/z 180.021076, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO-H]+, Rule of HR True", "182.03682": "Theoretical m/z 182.036726, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO+H]+, Rule of HR True", "189.02151": "Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2", "190.00526": "Theoretical m/z 190.005416, Mass diff 0 (0.82 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-5H]+, Rule of HR True", "190.04744": "Theoretical m/z 190.047738, Mass diff 0 (0 ppm), Formula C7H10O6", "194.03688": "Theoretical m/z 194.036716, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-H]+, Rule of HR True", "195.02061": "Theoretical m/z 195.02074, Mass diff 0 (0.67 ppm), SMILES O=CC1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO2-H]+, Rule of HR True", "203.01863": "Theoretical m/z 203.018866, Mass diff 0 (1.16 ppm), SMILES O=CNC1=CC=C(OC(F)(F)F)C=C1, Annotation [C8H6F3NO2-2H]+, Rule of HR False", "204.00897": "Theoretical m/z 204.008496, Mass diff 0 (2.33 ppm), SMILES ClC=1C=CC=2C3=NNCOC3CC2C1, Annotation [C10H9ClN2O-4H]+, Rule of HR False", "207.02065": "Theoretical m/z 207.02073, Mass diff 0 (0.39 ppm), SMILES O=C(OC)C1CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO2-3H]+, Rule of HR True", "208.01628": "Theoretical m/z 208.015979, Mass diff 0 (1.44 ppm), SMILES O=CC1(O)C(=N)C2=CC=C(Cl)C=C2C1, Annotation [C10H8ClNO2-H]+, Rule of HR True", "215.04312": "Theoretical m/z 215.043474, Mass diff 0 (0 ppm), Formula C5H12ClN2O5", "217.01668": "Theoretical m/z 217.016865, Mass diff 0 (0 ppm), Formula C11H6ClN2O", "218.04218": "Theoretical m/z 218.042337, Mass diff 0 (0.72 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NCOC, Annotation [C9H10F3NO2-3H]+, Rule of HR True", "219.03232": "Theoretical m/z 219.032516, Mass diff 0 (0 ppm), Formula C11H8ClN2O", "223.01553": "Theoretical m/z 223.015649, Mass diff 0 (0.53 ppm), SMILES O=C(OC)C1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO3-3H]+, Rule of HR True"}, "num_peaks": "38", "compound_name": "Indoxacarb", "retention_time": 7.23968, "precursor_mz": 528.0795, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[104.04956, 303700.0], [127.04175, 99545.0], [128.06201, 117126.0], [132.04463, 290691.0], [134.0237, 264912.0], [137.0152, 94534.0], [142.06526, 75186.0], [149.01559, 214826.0], [150.0106, 1405054.0], [155.06065, 232073.0], [160.05058, 254333.0], [162.01057, 1521152.0], [163.01862, 86648.0], [163.03091, 132653.0], [164.02652, 208730.0], [165.03412, 90438.0], [167.0258, 357529.0], [168.02145, 1690027.0], [174.99464, 101678.0], [177.01054, 92638.0], [177.03394, 231314.0], [179.02611, 358184.0], [180.02089, 413839.0], [182.03682, 119810.0], [189.02151, 643960.0], [190.00526, 1446936.0], [190.04744, 486518.0], [194.03688, 93119.0], [195.02061, 551503.0], [203.01863, 7362278.0], [204.00897, 308332.0], [207.02065, 269934.0], [208.01628, 221573.0], [215.04312, 81774.0], [217.01668, 489943.0], [218.04218, 536326.0], [219.03232, 457473.0], [223.01553, 87858.0]]}, {"scannumber": "3798", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H28N2O3", "inchikey": "NWUWYYSKZYIQAE-WMCAAGNKSA-N", "smiles": "CC(OC(=NC(C(=NC(c1ccc(cc1)C)C)O)C(C)C)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"116.07085": "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NC)OC(C)C, Annotation [C5H11NO2-H]+, Rule of HR True", "117.10262": "Theoretical m/z 117.10224, Mass diff 0 (3.25 ppm), SMILES N=C(O)C(N)C(C)C, Annotation [C5H12N2O+H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=C(C=CC1C)CC, Annotation [C9H12-H]+, Rule of HR True", "144.06569": "Theoretical m/z 144.065515, Mass diff 0 (1.22 ppm), SMILES OC(=NCCO)OC(C)C, Annotation [C6H13NO3-3H]+, Rule of HR True", "158.11795": "Theoretical m/z 158.117557, Mass diff 0 (2.48 ppm), SMILES OC(=NCC(C)C)OC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True", "161.09248": "Theoretical m/z 161.09207, Mass diff 0 (2.55 ppm), SMILES N=C(O)CN=C(O)OC(C)C, Annotation [C6H12N2O3+H]+, Rule of HR True", "186.11298": "Theoretical m/z 186.113018, Mass diff -0.001 (0 ppm), Formula C9H16NO3", "203.13902": "Theoretical m/z 203.139021, Mass diff 0 (0 ppm), SMILES N=C(O)C(N=C(O)OC(C)C)C(C)C, Annotation [C9H18N2O3+H]+, Rule of HR True", "321.21719": "Theoretical m/z 321.217268, Mass diff 0 (0.24 ppm), SMILES OC(=NC(C(O)=NC(C1=CC=C(C=C1)C)C)C(C)C)OC(C)C, Annotation [C18H28N2O3+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Iprovalicarb", "retention_time": 6.291288, "precursor_mz": 321.218, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[116.07085, 2061421.0], [117.10262, 213026.0], [119.0857, 8088768.0], [144.06569, 976637.0], [158.11795, 349762.0], [161.09248, 110448.0], [186.11298, 1809182.0], [203.13902, 3619220.0], [321.21719, 658523.0]]}, {"scannumber": "2221", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H18N2O", "inchikey": "PUIYMUZLKQOUOZ-UHFFFAOYSA-N", "smiles": "O=C(N(C)C)Nc1ccc(cc1)C(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05442": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.04957": "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "93.07003": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "103.05439": "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True", "104.0621": "Theoretical m/z 104.062048, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-2H]+, Rule of HR False", "105.04477": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "105.06991": "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True", "106.06517": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "107.08563": "Theoretical m/z 107.085524, Mass diff 0 (0.99 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10+H]+, Rule of HR True", "108.08108": "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N", "109.0651": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "115.05431": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06998": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.06519": "Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-3H]+, Rule of HR True", "119.0606": "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2", "119.07315": "Theoretical m/z 119.072951, Mass diff 0 (1.67 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-2H]+, Rule of HR False", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES O=CNC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "134.0966": "Theoretical m/z 134.096424, Mass diff 0 (1.31 ppm), SMILES NC1=CC=C(C=C1)C(C)C, Annotation [C9H13N-H]+, Rule of HR True", "137.09615": "Theoretical m/z 137.09664, Mass diff 0 (0 ppm), Formula C9H13O", "147.0919": "Theoretical m/z 147.092223, Mass diff 0 (0 ppm), Formula C9H11N2", "162.09142": "Theoretical m/z 162.091343, Mass diff 0 (0.48 ppm), SMILES O=CNC1=CC=C(C=C1)C(C)C, Annotation [C10H13NO-H]+, Rule of HR True", "165.10242": "Theoretical m/z 165.102232, Mass diff 0 (1.14 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O+H]+, Rule of HR True"}, "num_peaks": "27", "compound_name": "Isoproturon", "retention_time": 4.953308, "precursor_mz": 207.1494, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05442, 804905.0], [92.04957, 254047.0], [93.0575, 33128.0], [93.07003, 116103.0], [94.06519, 63492.0], [95.04929, 164116.0], [103.05439, 51947.0], [104.0621, 43995.0], [105.04477, 78368.0], [105.06991, 101627.0], [106.06517, 86652.0], [107.08415, 19657.0], [107.08563, 575392.0], [108.08108, 26529.0], [109.0651, 34575.0], [115.05431, 109513.0], [117.06998, 312366.0], [118.06519, 123299.0], [119.0606, 36796.0], [119.07315, 606574.0], [120.04464, 242145.0], [132.08089, 72884.0], [134.0966, 1730390.0], [137.09615, 58215.0], [147.0919, 129941.0], [162.09142, 42617.0], [165.10242, 74899.0]]}, {"scannumber": "3991", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H10N2O2Cl2", "inchikey": "XKJMBINCVNINCA-UHFFFAOYSA-N", "smiles": "CON(C(=Nc1ccc(c(c1)Cl)Cl)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"123.99524": "Theoretical m/z 123.994851, Mass diff 0 (3.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True", "125.00295": "Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False", "126.01085": "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True", "127.0187": "Theoretical m/z 127.018327, Mass diff 0 (2.94 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False", "132.96072": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.00574": "Theoretical m/z 142.005966, Mass diff 0 (0 ppm), Formula C6H5ClNO", "153.02165": "Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2", "159.97182": "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True", "160.97951": "Theoretical m/z 160.979356, Mass diff 0 (0.96 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N]+, Rule of HR False", "165.02161": "Theoretical m/z 165.021402, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(N=CNC)C=C1, Annotation [C8H9ClN2-3H]+, Rule of HR True", "167.0009": "Theoretical m/z 167.001215, Mass diff 0 (0 ppm), Formula C7H4ClN2O", "173.98759": "Theoretical m/z 173.987181, Mass diff 0 (2.35 ppm), SMILES ClC1=CC=C(N=C)C=C1Cl, Annotation [C7H5Cl2N+H]+, Rule of HR True", "181.0168": "Theoretical m/z 181.016321, Mass diff 0 (2.65 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1, Annotation [C8H9ClN2O-3H]+, Rule of HR True", "216.99352": "Theoretical m/z 216.993, Mass diff 0.001 (2.4 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1Cl, Annotation [C8H8Cl2N2O-H]+, Rule of HR True"}, "num_peaks": "17", "compound_name": "Linuron", "retention_time": 6.428301, "precursor_mz": 249.0202, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[123.99524, 160993.0], [125.00295, 934482.0], [126.01085, 53171.0], [127.0187, 34132.0], [132.96072, 2098030.0], [133.96875, 42332.0], [142.00574, 58394.0], [153.02165, 907640.0], [154.02942, 31975.0], [159.97182, 1453641.0], [160.97951, 1564652.0], [165.02161, 76894.0], [167.0009, 34764.0], [173.98759, 32777.0], [181.0168, 457538.0], [182.02429, 570846.0], [216.99352, 182540.0]]}, {"scannumber": "2948", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11N2O2Br", "inchikey": "WLFDQEVORAMCIM-UHFFFAOYSA-N", "smiles": "CON(C(=O)Nc1ccc(cc1)Br)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"90.03403": "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True", "91.04183": "Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False", "92.04957": "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "110.06014": "Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO", "119.0606": "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2", "131.06062": "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2", "142.94916": "Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br", "147.05553": "Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True", "169.95995": "Theoretical m/z 169.95998, Mass diff 0 (0.17 ppm), SMILES BrC1=CC=C(N)C=C1, Annotation [C6H6BrN-H]+, Rule of HR True", "183.97557": "Theoretical m/z 183.976186, Mass diff 0 (0 ppm), Formula C7H7BrN", "226.98169": "Theoretical m/z 226.981449, Mass diff 0 (1.06 ppm), SMILES O=C(NC1=CC=C(Br)C=C1)NC, Annotation [C8H9BrN2O-H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Metobromuron", "retention_time": 5.555997, "precursor_mz": 259.0081, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.03403, 60649.0], [91.04183, 2389714.0], [92.04957, 214805.0], [93.0575, 47461.0], [110.06014, 105724.0], [119.0606, 1438162.0], [120.06829, 52547.0], [131.06062, 84354.0], [142.94916, 1281698.0], [147.05553, 745419.0], [148.06332, 717928.0], [169.95995, 3654354.0], [170.96819, 2866842.0], [183.97557, 70285.0], [226.98169, 352678.0]]}, {"scannumber": "2345", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11N2O2Cl", "inchikey": "LKJPSUCKSLORMF-UHFFFAOYSA-N", "smiles": "CON(C(=O)Nc1ccc(cc1)Cl)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"90.03403": "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True", "91.04183": "Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "119.0606": "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2", "126.01085": "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True", "127.01831": "Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False", "131.06062": "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2", "140.02657": "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN", "141.02174": "Theoretical m/z 141.021951, Mass diff 0 (0 ppm), Formula C6H6ClN2", "147.05553": "Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True", "183.03224": "Theoretical m/z 183.031971, Mass diff 0 (1.47 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1)NC, Annotation [C8H9ClN2O-H]+, Rule of HR True"}, "num_peaks": "16", "compound_name": "Monolinuron", "retention_time": 5.086284, "precursor_mz": 215.0587, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.03403, 245033.0], [91.04183, 266487.0], [92.0498, 149734.0], [93.0575, 65470.0], [98.99973, 5081895.0], [100.00744, 171810.0], [119.0606, 1725493.0], [120.06829, 76212.0], [126.01085, 4292995.0], [127.01831, 4179362.0], [131.06062, 91755.0], [140.02657, 95768.0], [141.02174, 52283.0], [147.05553, 873918.0], [148.06332, 1071865.0], [183.03224, 448058.0]]}, {"scannumber": "6056", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H19NO4", "inchikey": "HJUFTIJOISQSKQ-UHFFFAOYSA-N", "smiles": "CCOC(=NCCOc1ccc(cc1)Oc1ccccc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"88.03963": "Theoretical m/z 88.039302, Mass diff 0 (3.72 ppm), SMILES N=C(O)OCC, Annotation [C3H7NO2-H]+, Rule of HR True", "116.07085": "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NCC)OCC, Annotation [C5H11NO2-H]+, Rule of HR True", "256.09756": "Theoretical m/z 256.09682, Mass diff 0.001 (2.89 ppm), SMILES OC=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C15H15NO3-H]+, Rule of HR True", "302.13986": "Theoretical m/z 302.138685, Mass diff 0.001 (3.89 ppm), SMILES OC(=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1)OCC, Annotation [C17H19NO4+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Fenoxycarb", "retention_time": 7.007411, "precursor_mz": 302.1392, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[88.03963, 3398675.0], [116.07085, 7870537.0], [256.09756, 3714539.0], [302.13986, 4154405.0]]}, {"scannumber": "1173", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H12N2O", "inchikey": "XXOYNJXVWVNOOJ-UHFFFAOYSA-N", "smiles": "CN(C(=Nc1ccccc1)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.04957": "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "105.04477": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Fenuron", "retention_time": 2.603287, "precursor_mz": 165.1026, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.94795, 13666.0], [92.04957, 465012.0], [93.0575, 10288.0], [95.0478, 10698.0], [95.04929, 620773.0], [104.96333, 7099.0], [105.04477, 391134.0], [120.04464, 89335.0]]}, {"scannumber": "2001", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO2", "inchikey": "QBSJMKIUCUGGNG-UHFFFAOYSA-N", "smiles": "CN=C(Oc1ccccc1C(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"95.04929": "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "137.09615": "Theoretical m/z 137.096098, Mass diff 0 (0.38 ppm), SMILES OC=1C=CC=CC1C(C)C, Annotation [C9H12O+H]+, Rule of HR True", "152.07103": "Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True", "194.11743": "Theoretical m/z 194.117552, Mass diff 0 (0.63 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)C, Annotation [C11H15NO2+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Isoprocarb", "retention_time": 4.552796, "precursor_mz": 194.1181, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[95.04929, 1741248.0], [137.09615, 1255669.0], [152.07103, 658146.0], [194.11743, 393850.0]]}, {"scannumber": "8910", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H18N3O4Cl", "inchikey": "HZRSNVGNWUDEFX-UHFFFAOYSA-N", "smiles": "COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"162.0554": "Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True", "163.06332": "Theoretical m/z 163.062781, Mass diff 0.001 (3.31 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-2H]+, Rule of HR False", "164.07108": "Theoretical m/z 164.070606, Mass diff 0 (2.89 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-H]+, Rule of HR True", "194.08186": "Theoretical m/z 194.081165, Mass diff 0.001 (3.58 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1C, Annotation [C10H13NO3-H]+, Rule of HR True", "296.05969": "Theoretical m/z 296.058526, Mass diff 0.001 (3.93 ppm), SMILES ClC1=CC=C(C=C1)N2N=C(OCC=3C=CC=CC3N)C=C2, Annotation [C16H14ClN3O-3H]+, Rule of HR True", "324.05402": "Theoretical m/z 324.05343, Mass diff 0.001 (1.82 ppm), SMILES O=CNC=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C17H14ClN3O2-3H]+, Rule of HR True", "356.08151": "Theoretical m/z 356.080194, Mass diff -0.002 (0 ppm), Formula C18H15ClN3O3", "388.10776": "Theoretical m/z 388.105848, Mass diff 0.002 (4.93 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C19H18ClN3O4+H]+, Rule of HR True"}, "num_peaks": "11", "compound_name": "Pyraclostrobin", "retention_time": 7.421628, "precursor_mz": 388.107, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[162.0554, 983545.0], [163.06332, 1950324.0], [164.07108, 4818863.0], [194.08186, 23217608.0], [296.05423, 282175.0], [296.05969, 5986147.0], [324.05402, 1024635.0], [356.07611, 701579.0], [356.08151, 2958382.0], [357.08807, 317478.0], [388.10776, 6476718.0]]}, {"scannumber": "3358", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H20N2O", "inchikey": "JXVIIQLNUPXOII-UHFFFAOYSA-N", "smiles": "CC1CCCCC1NC(=Nc1ccccc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "94.06544": "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "97.10134": "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True", "105.04506": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "137.07117": "Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Siduron_1", "retention_time": 5.922128, "precursor_mz": 233.1652, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.0498, 933541.0], [93.0575, 170423.0], [94.06544, 14211722.0], [95.04929, 2073643.0], [97.10134, 599721.0], [105.04506, 1075144.0], [120.04464, 1602718.0], [137.07117, 1760320.0]]}, {"scannumber": "3451", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H20N2O", "inchikey": "JXVIIQLNUPXOII-UHFFFAOYSA-N", "smiles": "CC1CCCCC1NC(=Nc1ccccc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.04957": "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "97.10134": "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True", "105.04477": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "137.07117": "Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Siduron_2", "retention_time": 6.048454, "precursor_mz": 233.1654, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.04957, 227079.0], [93.0575, 48287.0], [94.06519, 3308508.0], [95.04929, 491391.0], [97.10134, 147324.0], [105.04477, 331107.0], [120.04464, 414038.0], [137.07117, 494688.0]]}, {"scannumber": "6489", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H16NOClS", "inchikey": "QHTQREMOGMZHJV-UHFFFAOYSA-N", "smiles": "CCN(C(=O)SCc1ccc(cc1)Cl)CC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03883": "Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "125.01533": "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Thiobencarb", "retention_time": 7.094566, "precursor_mz": 258.0717, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03883, 1114558.0], [98.99973, 585236.0], [125.01533, 28327212.0]]}, {"scannumber": "5946", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H10N2O3ClF3", "inchikey": "XAIPTRIXGHTTNT-UHFFFAOYSA-N", "smiles": "O=C(N=C(c1ccccc1Cl)O)Nc1ccc(cc1)OC(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"113.01541": "Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "129.01042": "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO", "138.011": "Theoretical m/z 138.010502, Mass diff 0 (3.61 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True", "138.99484": "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO", "156.02116": "Theoretical m/z 156.02107, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=CC1C(=N)O, Annotation [C7H6ClNO+H]+, Rule of HR True", "178.04784": "Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Triflumuron", "retention_time": 6.978649, "precursor_mz": 359.0412, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[113.01541, 658622.0], [129.01042, 138249.0], [138.011, 140957.0], [138.99484, 9851099.0], [139.00452, 474854.0], [156.02116, 3353307.0], [178.04784, 200379.0]]}, {"scannumber": "3629", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H13NO2", "inchikey": "VXPLXMJHHKHSOA-UHFFFAOYSA-N", "smiles": "CC(OC(=Nc1ccccc1)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05442": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "96.04461": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "106.02882": "Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO", "109.02843": "Theoretical m/z 109.028954, Mass diff 0 (0 ppm), Formula C6H5O2", "117.0574": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "124.03935": "Theoretical m/z 124.039853, Mass diff 0 (0 ppm), Formula C6H6NO2", "134.0237": "Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2"}, "num_peaks": "13", "compound_name": "Propham", "retention_time": 6.134321, "precursor_mz": 180.1022, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05442, 8291.0], [93.0575, 2806.0], [95.04929, 8647.0], [96.04461, 67785.0], [97.02845, 206258.0], [105.0335, 4841.0], [105.04477, 6538.0], [106.02882, 185730.0], [109.02843, 2611.0], [117.0574, 2236.0], [124.03935, 187312.0], [134.0237, 14609.0], [152.0343, 3135.0]]}, {"scannumber": "1562", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO3", "inchikey": "ISRUGXGCCGIOQO-UHFFFAOYSA-N", "smiles": "CN=C(Oc1ccccc1OC(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"93.03366": "Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True", "111.04436": "Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True", "153.09126": "Theoretical m/z 153.091001, Mass diff 0 (1.69 ppm), SMILES OC=1C=CC=CC1OC(C)C, Annotation [C9H12O2+H]+, Rule of HR True", "168.06589": "Theoretical m/z 168.065519, Mass diff 0 (2.21 ppm), SMILES OC(=NC)OC=1C=CC=CC1O, Annotation [C8H9NO3+H]+, Rule of HR True", "210.11256": "Theoretical m/z 210.112471, Mass diff 0 (0.43 ppm), SMILES OC(=NC)OC=1C=CC=CC1OC(C)C, Annotation [C11H15NO3+H]+, Rule of HR True"}, "num_peaks": "6", "compound_name": "Propoxur", "retention_time": 3.894733, "precursor_mz": 210.1129, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[93.03366, 11976.0], [111.04436, 1112660.0], [153.09126, 254920.0], [168.06589, 785437.0], [199.97662, 26875.0], [210.11256, 38244.0]]}, {"scannumber": "4942", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H16N2OCl2", "inchikey": "CCGPUGMWYLICGL-UHFFFAOYSA-N", "smiles": "CCCCN(C(=Nc1ccc(c(c1)Cl)Cl)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"114.09161": "Theoretical m/z 114.091889, Mass diff 0 (0 ppm), Formula C6H12NO", "123.99487": "Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True", "125.00258": "Theoretical m/z 125.002676, Mass diff 0 (0.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False", "127.01831": "Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False", "132.96072": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "159.97182": "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True", "161.98734": "Theoretical m/z 161.987181, Mass diff 0 (0.98 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N+H]+, Rule of HR True", "172.9666": "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2", "187.96652": "Theoretical m/z 187.966449, Mass diff 0 (0.38 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Neburon", "retention_time": 6.834164, "precursor_mz": 275.0721, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[88.11217, 614563.0], [114.09161, 31817.0], [123.99487, 30163.0], [125.00258, 66386.0], [127.01831, 315476.0], [132.96072, 198326.0], [152.99777, 149347.0], [159.97182, 1502459.0], [161.98734, 127589.0], [172.9666, 45053.0], [173.50816, 20256.0], [187.96652, 106090.0]]}, {"scannumber": "1410", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H18N4O2", "inchikey": "YFGYUFNIOHWBOB-UHFFFAOYSA-N", "smiles": "CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.07622": "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CNC)CC, Annotation [C4H10N2-H]+, Rule of HR True", "109.07641": "Theoretical m/z 109.076025, Mass diff 0 (3.53 ppm), SMILES N=1C=NC(=C(C1)C)C, Annotation [C6H8N2+H]+, Rule of HR True", "123.0557": "Theoretical m/z 123.055286, Mass diff 0 (3.36 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O-H]+, Rule of HR True", "137.07117": "Theoretical m/z 137.071488, Mass diff 0 (0 ppm), Formula C7H9N2O", "139.08681": "Theoretical m/z 139.087138, Mass diff 0 (0 ppm), Formula C7H11N2O", "150.10287": "Theoretical m/z 150.102573, Mass diff 0 (1.98 ppm), SMILES N=1C=C(C(=NC1N(C)C)C)C, Annotation [C8H13N3-H]+, Rule of HR True", "152.08211": "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC=1N=C(N=C(C1C)C)NC, Annotation [C7H11N3O-H]+, Rule of HR True", "166.09756": "Theoretical m/z 166.097492, Mass diff 0 (0.41 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True", "168.11327": "Theoretical m/z 168.113142, Mass diff 0 (0.76 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O+H]+, Rule of HR True", "180.11363": "Theoretical m/z 180.113687, Mass diff 0 (0 ppm), Formula C9H14N3O", "182.12914": "Theoretical m/z 182.129337, Mass diff 0 (0 ppm), Formula C9H16N3O", "195.16029": "Theoretical m/z 195.160972, Mass diff 0 (0 ppm), Formula C10H19N4"}, "num_peaks": "16", "compound_name": "Pirimicarb", "retention_time": 2.886323, "precursor_mz": 239.1508, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.07622, 1062158.0], [94.05271, 17085.0], [109.07641, 1234692.0], [123.0557, 18419.0], [124.06345, 155955.0], [137.07117, 726268.0], [138.0789, 659866.0], [139.08681, 37108.0], [150.10287, 446134.0], [152.08211, 433568.0], [166.09756, 38582.0], [167.10577, 250650.0], [168.11327, 14402.0], [180.11363, 53047.0], [182.12914, 1046026.0], [195.16029, 68565.0]]}, {"scannumber": "3089", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H17NO2", "inchikey": "DTAPQAJKAFRNJB-UHFFFAOYSA-N", "smiles": "CN=C(Oc1cc(C)cc(c1)C(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"109.0651": "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True", "151.1118": "Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=C(C=C(C1)C(C)C)C, Annotation [C10H14O+H]+, Rule of HR True", "208.13309": "Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=C(C=C(C1)C(C)C)C, Annotation [C12H17NO2+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Promecarb", "retention_time": 5.65392, "precursor_mz": 208.1339, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[109.0651, 1911986.0], [151.1118, 3833728.0], [208.13309, 173991.0]]}, {"scannumber": "2984", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H17N5S", "inchikey": "RQVYBGPQFYCBGX-UHFFFAOYSA-N", "smiles": "CCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "91.03273": "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(=C)C(=NCC)N, Annotation [C4H9N3-3H]+, Rule of HR True", "102.03746": "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "113.08218": "Theoretical m/z 113.082172, Mass diff 0 (0.07 ppm), SMILES N(=CN)C(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True", "116.0279": "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True", "140.09331": "Theoretical m/z 140.093077, Mass diff 0 (1.67 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5+H]+, Rule of HR True", "144.05919": "Theoretical m/z 144.058994, Mass diff 0 (1.36 ppm), SMILES N(=CSC)C(=NCC)N, Annotation [C5H11N3S-H]+, Rule of HR True", "158.04967": "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True", "184.06534": "Theoretical m/z 184.065143, Mass diff 0 (1.07 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S-H]+, Rule of HR True", "186.08095": "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True", "228.12772": "Theoretical m/z 228.127745, Mass diff 0 (0.11 ppm), SMILES N=1C(=NCC)NC(=NC(C)C)NC1SC, Annotation [C9H17N5S+H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Ametryn", "retention_time": 4.38309, "precursor_mz": 228.1282, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 494786.0], [91.03273, 2410460.0], [96.05421, 57071.0], [96.05572, 4102907.0], [102.03746, 125646.0], [110.04619, 527391.0], [113.08218, 433234.0], [116.0279, 3479269.0], [138.07761, 1659836.0], [140.09331, 43027.0], [144.05919, 1428619.0], [158.04967, 1355067.0], [184.06534, 61690.0], [186.08095, 4152044.0], [228.12772, 94575.0]]}, {"scannumber": "7002", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H17N3O5", "inchikey": "WFDXOXNFNRHQEC-UHFFFAOYSA-N", "smiles": "COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"120.04499": "Theoretical m/z 120.044393, Mass diff 0.001 (4.97 ppm), SMILES N#CC=1C=CC=CC1O, Annotation [C7H5NO+H]+, Rule of HR True", "129.04543": "Theoretical m/z 129.045273, Mass diff -0.001 (0 ppm), Formula C8H5N2", "130.0406": "Theoretical m/z 130.040522, Mass diff -0.001 (0 ppm), Formula C7H4N3", "133.05293": "Theoretical m/z 133.052764, Mass diff -0.001 (0 ppm), Formula C8H7NO", "134.06076": "Theoretical m/z 134.060589, Mass diff -0.001 (0 ppm), Formula C8H8NO", "141.04556": "Theoretical m/z 141.045273, Mass diff -0.001 (0 ppm), Formula C9H5N2", "143.06114": "Theoretical m/z 143.060923, Mass diff -0.001 (0 ppm), Formula C9H7N2", "145.02927": "Theoretical m/z 145.028954, Mass diff -0.001 (0 ppm), Formula C9H5O2", "145.0527": "Theoretical m/z 145.052216, Mass diff 0 (3.33 ppm), SMILES N#CC=1C=CC=CC1OC=C, Annotation [C9H7NO]+, Rule of HR False", "155.06116": "Theoretical m/z 155.060923, Mass diff -0.001 (0 ppm), Formula C10H7N2", "156.04523": "Theoretical m/z 156.044939, Mass diff -0.001 (0 ppm), Formula C10H6NO", "169.04019": "Theoretical m/z 169.039636, Mass diff 0.001 (3.28 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-3H]+, Rule of HR True", "171.05582": "Theoretical m/z 171.055286, Mass diff 0.001 (3.12 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-H]+, Rule of HR True", "172.03992": "Theoretical m/z 172.039306, Mass diff 0.001 (3.57 ppm), SMILES N=COC=1C=CC=CC1C=COC, Annotation [C10H11NO2-5H]+, Rule of HR True", "177.05542": "Theoretical m/z 177.054615, Mass diff 0.001 (4.55 ppm), SMILES O=C(O)C(=COC)C=1C=CC=CC1, Annotation [C10H10O3-H]+, Rule of HR True", "182.0724": "Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O", "183.05617": "Theoretical m/z 183.055292, Mass diff 0.001 (4.8 ppm), SMILES N=1C=NC(OC=2C=CC=CC2C)=CC1, Annotation [C11H10N2O-3H]+, Rule of HR True", "199.05089": "Theoretical m/z 199.050201, Mass diff 0.001 (3.46 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-5H]+, Rule of HR True", "200.03506": "Theoretical m/z 200.034225, Mass diff 0.001 (4.18 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC=N, Annotation [C11H11NO3-5H]+, Rule of HR True", "201.06636": "Theoretical m/z 201.065851, Mass diff 0.001 (2.53 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-3H]+, Rule of HR True", "210.0668": "Theoretical m/z 210.066737, Mass diff -0.001 (0 ppm), Formula C12H8N3O", "211.05078": "Theoretical m/z 211.050752, Mass diff -0.001 (0 ppm), Formula C12H7N2O2", "216.06657": "Theoretical m/z 216.065515, Mass diff 0.001 (4.88 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC(=N)C, Annotation [C12H13NO3-3H]+, Rule of HR True", "272.0834": "Theoretical m/z 272.082387, Mass diff -0.002 (0 ppm), Formula C17H10N3O", "273.06769": "Theoretical m/z 273.066403, Mass diff -0.002 (0 ppm), Formula C17H9N2O2", "273.0907": "Theoretical m/z 273.091555, Mass diff 0 (0 ppm), Formula C19H13O2", "275.08304": "Theoretical m/z 275.082053, Mass diff -0.002 (0 ppm), Formula C17H11N2O2", "287.08322": "Theoretical m/z 287.082053, Mass diff -0.002 (0 ppm), Formula C18H11N2O2", "288.06744": "Theoretical m/z 288.066068, Mass diff -0.002 (0 ppm), Formula C18H10NO3", "300.07855": "Theoretical m/z 300.077302, Mass diff -0.002 (0 ppm), Formula C18H10N3O2", "301.08551": "Theoretical m/z 301.08457, Mass diff 0.001 (3.12 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C)=C2, Annotation [C18H13N3O2-2H]+, Rule of HR False", "312.07855": "Theoretical m/z 312.077302, Mass diff -0.002 (0 ppm), Formula C19H10N3O2", "315.10245": "Theoretical m/z 315.102119, Mass diff -0.001 (0 ppm), Formula C21H15O3", "316.10916": "Theoretical m/z 316.108045, Mass diff 0.001 (3.53 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=C)=C2, Annotation [C19H13N3O2+H]+, Rule of HR True", "328.07382": "Theoretical m/z 328.072216, Mass diff -0.002 (0 ppm), Formula C19H10N3O3", "329.08087": "Theoretical m/z 329.079504, Mass diff 0.001 (4.15 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=CO)=C2, Annotation [C19H13N3O3-2H]+, Rule of HR False", "344.10461": "Theoretical m/z 344.102955, Mass diff 0.002 (4.81 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=COC)=C2, Annotation [C20H15N3O3-H]+, Rule of HR True", "372.10004": "Theoretical m/z 372.098431, Mass diff -0.002 (0 ppm), Formula C21H14N3O4"}, "num_peaks": "46", "compound_name": "Azoxystrobin", "retention_time": 6.9269, "precursor_mz": 404.1249, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[120.04499, 298934.0], [129.04543, 475852.0], [130.0406, 263606.0], [133.05293, 386291.0], [134.06076, 1413032.0], [141.04556, 164042.0], [143.06114, 793237.0], [145.02927, 438571.0], [145.0527, 469026.0], [155.06116, 174099.0], [156.04523, 1265874.0], [169.04019, 657911.0], [170.04799, 171763.0], [171.03239, 360415.0], [171.05582, 571918.0], [172.03992, 1796369.0], [173.04782, 282353.0], [177.05542, 349400.0], [182.04868, 292236.0], [182.0724, 305597.0], [183.05617, 4029271.0], [199.05089, 723420.0], [200.03506, 1025293.0], [201.04263, 1807636.0], [201.06636, 510108.0], [210.04311, 1974682.0], [210.0668, 342264.0], [211.05078, 355209.0], [216.06657, 1168439.0], [246.07988, 182890.0], [272.0834, 1282380.0], [273.06769, 795436.0], [273.0907, 1168355.0], [274.07443, 221912.0], [275.08304, 260482.0], [287.08322, 453884.0], [288.06744, 172169.0], [300.07855, 1244681.0], [301.08551, 3241347.0], [312.07855, 219216.0], [315.10245, 205186.0], [316.10916, 292099.0], [328.07382, 3766201.0], [329.08087, 15964814.0], [344.10461, 2718360.0], [372.10004, 167044.0]]}, {"scannumber": "7850", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H23NO3", "inchikey": "CJPQIRJHIZUAQP-INIZCTEOSA-N", "smiles": "COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "105.0702": "Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True", "106.06546": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "120.081": "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True", "121.08883": "Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False", "122.09673": "Theoretical m/z 122.096426, Mass diff 0 (2.49 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N+H]+, Rule of HR True", "133.08878": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "148.11217": "Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Benalaxyl", "retention_time": 7.079875, "precursor_mz": 326.1756, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 11560916.0], [105.0702, 367839.0], [106.06546, 647312.0], [120.081, 385637.0], [121.08883, 11501126.0], [122.09673, 517871.0], [133.08878, 546024.0], [148.11217, 23207426.0]]}, {"scannumber": "6328", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H12N2OCl2", "inchikey": "WYEMLYFITZORAB-UHFFFAOYSA-N", "smiles": "Clc1ccc(cc1)c1ccccc1N=C(c1cccnc1Cl)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"96.04461": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "111.99506": "Theoretical m/z 111.994854, Mass diff 0 (1.84 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN-H]+, Rule of HR True", "114.01087": "Theoretical m/z 114.010504, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN+H]+, Rule of HR True", "130.00558": "Theoretical m/z 130.005966, Mass diff 0 (0 ppm), Formula C5H5ClNO", "139.99011": "Theoretical m/z 139.990316, Mass diff 0 (0 ppm), Formula C6H3ClNO", "216.08105": "Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N", "228.08148": "Theoretical m/z 228.081324, Mass diff -0.001 (0 ppm), Formula C17H10N", "230.03716": "Theoretical m/z 230.036716, Mass diff 0 (1.93 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CO, Annotation [C13H10ClNO-H]+, Rule of HR True", "238.04195": "Theoretical m/z 238.042352, Mass diff 0 (0 ppm), Formula C15H9ClN", "243.09259": "Theoretical m/z 243.092223, Mass diff -0.001 (0 ppm), Formula C17H11N2", "253.07672": "Theoretical m/z 253.076018, Mass diff 0.001 (2.77 ppm), SMILES N=1C=CC=C(C1)C=NC=2C=CC=CC2C=3C=CC=CC3, Annotation [C18H14N2-5H]+, Rule of HR True", "264.05807": "Theoretical m/z 264.058002, Mass diff -0.001 (0 ppm), Formula C17H11ClN", "271.08762": "Theoretical m/z 271.086603, Mass diff 0.001 (3.75 ppm), SMILES OC(=NC=1C=CC=CC1C=2C=CC=CC2)C=3C=NC=CC3, Annotation [C18H14N2O-3H]+, Rule of HR True", "279.0686": "Theoretical m/z 279.068901, Mass diff 0 (0 ppm), Formula C17H12ClN2", "289.05276": "Theoretical m/z 289.052698, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CC=3C=NC=CC3, Annotation [C18H13ClN2-3H]+, Rule of HR True", "305.04871": "Theoretical m/z 305.048166, Mass diff -0.001 (0 ppm), Formula C18H10ClN2O", "307.06335": "Theoretical m/z 307.063282, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=C(O)C=3C=NC=CC3, Annotation [C18H13ClN2O-H]+, Rule of HR True"}, "num_peaks": "27", "compound_name": "Boscalid", "retention_time": 6.811709, "precursor_mz": 343.0408, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[96.04461, 588528.0], [111.99506, 131288.0], [112.03961, 562594.0], [114.01087, 183518.0], [130.00558, 256565.0], [139.99011, 1220289.0], [152.06248, 66998.0], [216.08105, 60699.0], [227.07349, 93814.0], [228.08148, 96430.0], [229.08876, 93365.0], [230.03716, 77307.0], [238.04195, 58994.0], [242.08464, 181011.0], [243.09259, 680474.0], [244.09969, 317520.0], [253.07672, 424600.0], [254.08458, 657164.0], [264.05807, 118437.0], [270.07944, 187992.0], [271.08762, 5868577.0], [272.09424, 5476461.0], [279.0686, 68522.0], [289.05276, 1245064.0], [305.04871, 107573.0], [306.05643, 72921.0], [307.06335, 2958245.0]]}, {"scannumber": "2756", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H16N2O3", "inchikey": "AMRQXHFXNZFDCH-VIFPVBQESA-N", "smiles": "CCN=C(C(OC(=Nc1ccccc1)O)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.07622": "Theoretical m/z 85.076573, Mass diff 0 (0 ppm), Formula C4H9N2", "100.07591": "Theoretical m/z 100.075687, Mass diff 0 (2.23 ppm), SMILES OC(=NCC)CC, Annotation [C5H11NO-H]+, Rule of HR True", "118.08654": "Theoretical m/z 118.086256, Mass diff 0 (2.41 ppm), SMILES OC(=NCC)C(O)C, Annotation [C5H11NO2+H]+, Rule of HR True", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "138.05496": "Theoretical m/z 138.05496, Mass diff 0 (0 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2+H]+, Rule of HR True", "144.06567": "Theoretical m/z 144.066068, Mass diff 0 (0 ppm), Formula C6H10NO3", "164.0705": "Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES OC(=NC=1C=CC=CC1)OCC, Annotation [C9H11NO2-H]+, Rule of HR True", "192.0659": "Theoretical m/z 192.066068, Mass diff 0 (0 ppm), Formula C10H10NO3", "237.12401": "Theoretical m/z 237.123365, Mass diff 0.001 (2.72 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C(O)=NCC)C, Annotation [C12H16N2O3+H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Carbetamide", "retention_time": 3.923062, "precursor_mz": 237.1238, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.07622, 86855.0], [100.07591, 86451.0], [118.08654, 1614784.0], [120.04464, 757563.0], [126.01047, 99599.0], [138.05496, 54640.0], [144.06567, 88684.0], [164.0705, 45687.0], [192.0659, 2143350.0], [237.07993, 102575.0], [237.09068, 314588.0], [237.12401, 187935.0]]}, {"scannumber": "6914", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H14N3O3Cl2F3", "inchikey": "MLKCGVHIFJBRCD-JTQLQIEISA-N", "smiles": "CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"87.03558": "Theoretical m/z 87.035302, Mass diff 0 (3.19 ppm), SMILES FCNC(=N)C, Annotation [C3H7FN2-3H]+, Rule of HR True", "92.03108": "Theoretical m/z 92.030633, Mass diff 0 (4.85 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True", "140.99028": "Theoretical m/z 140.990182, Mass diff 0 (0.69 ppm), SMILES FC1=CC=C(C(Cl)=C1)C, Annotation [C7H6ClF-3H]+, Rule of HR True", "168.00159": "Theoretical m/z 168.002086, Mass diff 0 (0 ppm), Formula C3HF3N3O2", "168.98535": "Theoretical m/z 168.986102, Mass diff 0 (0 ppm), Formula C3F3N2O3", "169.00954": "Theoretical m/z 169.010111, Mass diff 0 (0 ppm), Formula C8H3F2O2", "169.99326": "Theoretical m/z 169.993958, Mass diff 0 (0 ppm), Formula C5H7Cl2FN", "176.0387": "Theoretical m/z 176.039078, Mass diff 0 (0 ppm), Formula C6H8ClFN3", "176.96758": "Theoretical m/z 176.967865, Mass diff 0 (0 ppm), Formula C2HClF3N2O2", "183.0123": "Theoretical m/z 183.011987, Mass diff 0 (1.71 ppm), SMILES FC1=CC(Cl)=CC=C1NN=CC, Annotation [C8H8ClFN2-3H]+, Rule of HR True", "183.99632": "Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-3H]+, Rule of HR True", "186.01216": "Theoretical m/z 186.011646, Mass diff 0.001 (2.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-H]+, Rule of HR True", "194.98845": "Theoretical m/z 194.989207, Mass diff 0 (0 ppm), Formula C6H6Cl2FN2", "195.99637": "Theoretical m/z 195.997001, Mass diff 0 (0 ppm), Formula C4HF3N3O3", "197.00471": "Theoretical m/z 197.005025, Mass diff 0 (0 ppm), Formula C9H3F2O3", "201.9623": "Theoretical m/z 201.962112, Mass diff 0 (0.93 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-5H]+, Rule of HR True", "203.97847": "Theoretical m/z 203.977762, Mass diff 0.001 (3.47 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-3H]+, Rule of HR True", "204.96245": "Theoretical m/z 204.962779, Mass diff 0 (0 ppm), Formula C3HClF3N2O3", "206.02895": "Theoretical m/z 206.029656, Mass diff 0 (0 ppm), Formula C7H7ClF2N3", "207.03662": "Theoretical m/z 207.036994, Mass diff 0 (0 ppm), Formula C10H5F2N2O", "209.02803": "Theoretical m/z 209.028179, Mass diff 0 (0 ppm), Formula C10H7ClFN2", "209.99982": "Theoretical m/z 209.999066, Mass diff 0.001 (3.59 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-4H]+, Rule of HR False", "211.00719": "Theoretical m/z 211.006891, Mass diff 0 (1.42 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-3H]+, Rule of HR True", "212.01517": "Theoretical m/z 212.014716, Mass diff 0 (2.14 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-2H]+, Rule of HR False", "213.00288": "Theoretical m/z 213.003107, Mass diff 0 (0 ppm), Formula C9H4ClF2N2", "214.01096": "Theoretical m/z 214.011588, Mass diff 0 (0 ppm), Formula C9H3F3NO2", "215.02534": "Theoretical m/z 215.025681, Mass diff 0 (0 ppm), Formula C11H4FN2O2", "220.9915": "Theoretical m/z 220.991794, Mass diff 0 (0 ppm), Formula C10H3ClFN2O", "221.97609": "Theoretical m/z 221.976952, Mass diff 0 (0 ppm), Formula C7H3ClF2NO3", "222.00006": "Theoretical m/z 221.999071, Mass diff 0.001 (4.45 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-6H]+, Rule of HR False", "223.00748": "Theoretical m/z 223.006896, Mass diff 0.001 (2.62 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-5H]+, Rule of HR True", "223.9912": "Theoretical m/z 223.991459, Mass diff 0 (0 ppm), Formula C10H4ClFNO2", "226.03568": "Theoretical m/z 226.035885, Mass diff 0 (0 ppm), Formula C7H8ClF3N3", "227.98999": "Theoretical m/z 227.990684, Mass diff 0 (0 ppm), Formula C6H6Cl2F2N3", "228.9734": "Theoretical m/z 228.973557, Mass diff 0 (0 ppm), Formula C9H4Cl2FN2", "228.99759": "Theoretical m/z 228.998022, Mass diff 0 (0 ppm), Formula C9H4ClF2N2O", "229.9576": "Theoretical m/z 229.95703, Mass diff 0.001 (2.48 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-5H]+, Rule of HR True", "230.96507": "Theoretical m/z 230.964855, Mass diff 0 (0.93 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-4H]+, Rule of HR False", "231.97353": "Theoretical m/z 231.97268, Mass diff 0.001 (3.66 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-3H]+, Rule of HR True", "232.98094": "Theoretical m/z 232.980505, Mass diff 0 (1.87 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-2H]+, Rule of HR False", "233.00957": "Theoretical m/z 233.009336, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2", "233.99303": "Theoretical m/z 233.993351, Mass diff 0 (0 ppm), Formula C9H4ClF3NO", "236.01566": "Theoretical m/z 236.015924, Mass diff 0 (0 ppm), Formula C11H4F2NO3", "239.00291": "Theoretical m/z 239.003501, Mass diff 0 (0 ppm), Formula C7H6ClF2N2O3", "240.99757": "Theoretical m/z 240.998022, Mass diff 0 (0 ppm), Formula C10H4ClF2N2O", "242.00581": "Theoretical m/z 242.006334, Mass diff 0 (0 ppm), Formula C7H8Cl2F2N3", "246.98367": "Theoretical m/z 246.983575, Mass diff 0 (0.38 ppm), SMILES O=CN(N)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H9Cl2FN2O-3H]+, Rule of HR True", "248.98016": "Theoretical m/z 248.980928, Mass diff 0 (0 ppm), Formula C6H6Cl2F3N2O", "248.9865": "Theoretical m/z 248.986708, Mass diff 0 (0 ppm), Formula C11H3ClFN2O2", "249.9944": "Theoretical m/z 249.99502, Mass diff 0 (0 ppm), Formula C8H7Cl2FN3O", "251.02658": "Theoretical m/z 251.026823, Mass diff 0 (0 ppm), Formula C11H5F2N2O3", "252.03403": "Theoretical m/z 252.03468, Mass diff 0 (0 ppm), Formula C13H12Cl2N", "256.96869": "Theoretical m/z 256.969614, Mass diff 0 (0 ppm), Formula C7H5Cl2F2N2O2", "257.95212": "Theoretical m/z 257.951934, Mass diff 0 (0.72 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C10H8Cl2FNO2-5H]+, Rule of HR True", "258.96021": "Theoretical m/z 258.959764, Mass diff 0 (1.72 ppm), SMILES O=C(OC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C10H10Cl2FNO2-6H]+, Rule of HR False", "261.00433": "Theoretical m/z 261.003692, Mass diff 0.001 (2.45 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1F)N(CC)C(F)F, Annotation [C10H10ClF3N2O-5H]+, Rule of HR True", "268.00449": "Theoretical m/z 268.005585, Mass diff 0.001 (0 ppm), Formula C8H9Cl2FN3O2", "268.99277": "Theoretical m/z 268.993623, Mass diff 0 (0 ppm), Formula C13H8Cl2FO", "270.00082": "Theoretical m/z 270.001249, Mass diff 0 (0 ppm), Formula C8H8Cl2F2N3O", "270.98462": "Theoretical m/z 270.983581, Mass diff 0.001 (3.84 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C11H11Cl2FN2O-5H]+, Rule of HR True", "274.97897": "Theoretical m/z 274.978484, Mass diff 0 (1.77 ppm), SMILES O=C(OC)C(Cl)CC1=CC(NN)=C(F)C=C1Cl, Annotation [C10H11Cl2FN2O2-5H]+, Rule of HR True", "276.97476": "Theoretical m/z 276.975842, Mass diff 0.001 (0 ppm), Formula C7H6Cl2F3N2O2", "280.02945": "Theoretical m/z 280.030195, Mass diff 0.001 (2.66 ppm), SMILES O=C(OCC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C11H12Cl2FNO2+H]+, Rule of HR True", "282.0246": "Theoretical m/z 282.025258, Mass diff 0 (0 ppm), Formula C14H11Cl2FN", "284.96323": "Theoretical m/z 284.963386, Mass diff 0 (0 ppm), Formula C11H4Cl2FN2O2", "288.01102": "Theoretical m/z 288.01012, Mass diff 0.001 (3.12 ppm), SMILES O=C1NC(=NN1C=2C=C(C(Cl)=CC2F)CCCl)C, Annotation [C11H10Cl2FN3O-H]+, Rule of HR True", "290.03122": "Theoretical m/z 290.030262, Mass diff 0.001 (3.3 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)C, Annotation [C11H9ClF3N3O-H]+, Rule of HR True", "298.97946": "Theoretical m/z 298.978484, Mass diff 0.001 (3.26 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C12H11Cl2FN2O2-5H]+, Rule of HR True", "302.03137": "Theoretical m/z 302.030237, Mass diff 0.001 (3.75 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-3H]+, Rule of HR True", "303.0383": "Theoretical m/z 303.038062, Mass diff 0 (0.79 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-2H]+, Rule of HR False", "316.00662": "Theoretical m/z 316.006728, Mass diff 0 (0 ppm), Formula C9H10Cl2F2N3O3", "318.00153": "Theoretical m/z 318.000696, Mass diff 0.001 (2.62 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(=C2)CCCl, Annotation [C12H11Cl2F2N3O-3H]+, Rule of HR True", "320.04153": "Theoretical m/z 320.042051, Mass diff 0 (0 ppm), Formula C14H14Cl2F2NO", "338.00775": "Theoretical m/z 338.006916, Mass diff 0.001 (2.47 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CCCl, Annotation [C12H10Cl2F3N3O-H]+, Rule of HR True", "345.99677": "Theoretical m/z 345.99563, Mass diff 0.001 (3.3 ppm), SMILES O=CC(Cl)CC1=CC(=CC=C1Cl)N2N=C(N(C2=O)C(F)F)C, Annotation [C13H11Cl2F2N3O2-3H]+, Rule of HR True"}, "num_peaks": "75", "compound_name": "Carfentrazone ethyl", "retention_time": 6.898515, "precursor_mz": 412.045, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[87.03558, 102938.0], [92.03108, 108928.0], [140.99028, 93612.0], [168.00159, 290200.0], [168.98535, 256214.0], [169.00954, 280404.0], [169.99326, 139258.0], [176.0387, 59605.0], [176.96758, 2472383.0], [183.0123, 267100.0], [183.99632, 81664.0], [186.01216, 91455.0], [194.98845, 136592.0], [195.99637, 326492.0], [197.00471, 52605.0], [201.9623, 154634.0], [203.97847, 447264.0], [204.96245, 1832179.0], [206.02895, 92544.0], [207.03662, 171674.0], [209.02803, 384802.0], [209.99982, 113563.0], [211.00719, 472507.0], [212.01517, 66934.0], [213.00288, 312895.0], [214.01096, 51013.0], [215.02534, 55407.0], [220.9915, 95557.0], [221.97609, 58129.0], [222.00006, 181469.0], [223.00748, 74723.0], [223.9912, 1241221.0], [226.03568, 99992.0], [227.98999, 56867.0], [228.9734, 154659.0], [228.99759, 849754.0], [229.9576, 291454.0], [230.96507, 364210.0], [231.97353, 309882.0], [232.98094, 634253.0], [233.00957, 190835.0], [233.99303, 64478.0], [236.01566, 50291.0], [239.00291, 79639.0], [240.99757, 4112806.0], [242.00581, 1279056.0], [246.98367, 100821.0], [248.98016, 83634.0], [248.9865, 48588.0], [249.9944, 112801.0], [251.02658, 84213.0], [252.03403, 720952.0], [256.96869, 464576.0], [257.95212, 120792.0], [258.96021, 600062.0], [261.00433, 486923.0], [268.00449, 56951.0], [268.99277, 70677.0], [270.00082, 107703.0], [270.98462, 439596.0], [274.97897, 367619.0], [276.97476, 4577284.0], [280.02945, 127558.0], [282.0246, 396042.0], [284.96323, 117220.0], [288.01102, 1894072.0], [290.03122, 319337.0], [298.97946, 85527.0], [302.03137, 2921622.0], [303.0383, 181158.0], [316.00662, 372285.0], [318.00153, 484008.0], [320.04153, 58056.0], [338.00775, 410316.0], [345.99677, 2618042.0]]}, {"scannumber": "5260", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H14N5O2BrCl2", "inchikey": "PSOVNZZNOMJUBI-UHFFFAOYSA-N", "smiles": "CN=C(c1cc(C)cc(c1N=C(c1cc(nn1c1ncccc1Cl)Br)O)Cl)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"283.92297": "Theoretical m/z 283.922088, Mass diff 0.001 (3.11 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(=N)O, Annotation [C9H9BrClN3O-5H]+, Rule of HR True", "450.93774": "Theoretical m/z 450.935882, Mass diff 0.002 (4.12 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(O)=NC2=C(Cl)C=C(C=C2C(=N)O)C, Annotation [C17H15BrCl2N4O2-5H]+, Rule of HR True", "463.96796": "Theoretical m/z 463.967487, Mass diff 0 (1.02 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=CC2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O-H]+, Rule of HR True", "481.97949": "Theoretical m/z 481.978071, Mass diff 0.001 (2.94 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=C(O)C2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O2+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Chlorantraniliprole", "retention_time": 6.589343, "precursor_mz": 481.9785, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[283.92297, 5735542.0], [450.93774, 4907420.0], [463.96796, 71876.0], [481.97949, 1501231.0]]}, {"scannumber": "9818", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H8N4Cl2", "inchikey": "UXADOQPNKNTIHB-UHFFFAOYSA-N", "smiles": "Clc1ccccc1c1nnc(nn1)c1ccccc1Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.0498": "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N", "102.03414": "Theoretical m/z 102.033822, Mass diff 0 (3.11 ppm), SMILES N=CC=1C=CC=CC1, Annotation [C7H7N-3H]+, Rule of HR True", "130.04021": "Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES N=NC(=N)C=1C=CC=CC1, Annotation [C7H7N3-3H]+, Rule of HR True", "138.01057": "Theoretical m/z 138.010502, Mass diff 0 (0.5 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Clofentezine", "retention_time": 7.397017, "precursor_mz": 303.0207, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.0498, 44376.0], [102.03414, 382179.0], [120.04463, 495630.0], [130.04021, 2783936.0], [138.01057, 2494447.0]]}, {"scannumber": "5584", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H15N3", "inchikey": "HAORKNGNJCEJBX-UHFFFAOYSA-N", "smiles": "Cc1nc(Nc2ccccc2)nc(c1)C1CC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03882": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "92.06236": "Theoretical m/z 92.062054, Mass diff 0 (3.33 ppm), SMILES C(=CC1CC1)CC, Annotation [C7H12-4H]+, Rule of HR False", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "94.06544": "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True", "104.04984": "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-3H]+, Rule of HR True", "105.04505": "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True", "106.06546": "Theoretical m/z 106.065126, Mass diff 0 (3.15 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-3H]+, Rule of HR True", "107.07314": "Theoretical m/z 107.072951, Mass diff 0 (1.77 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-2H]+, Rule of HR False", "108.08108": "Theoretical m/z 108.080776, Mass diff 0 (2.81 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-H]+, Rule of HR True", "109.0761": "Theoretical m/z 109.076025, Mass diff 0 (0.69 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2+H]+, Rule of HR True", "115.0543": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.0497": "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N", "117.0574": "Theoretical m/z 117.057299, Mass diff 0 (0.87 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-6H]+, Rule of HR False", "118.05279": "Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-2H]+, Rule of HR False", "118.06519": "Theoretical m/z 118.065124, Mass diff 0 (0.56 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-5H]+, Rule of HR True", "119.06059": "Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-H]+, Rule of HR True", "123.09197": "Theoretical m/z 123.091673, Mass diff 0 (2.41 ppm), SMILES N=1C=NC(=CC1C)CC, Annotation [C7H10N2+H]+, Rule of HR True", "130.06528": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "131.06062": "Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True", "133.07642": "Theoretical m/z 133.076023, Mass diff 0 (2.99 ppm), SMILES N=1C=NC(=CC1C)C2CC2, Annotation [C8H10N2-H]+, Rule of HR True", "142.06525": "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N", "143.06068": "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True", "143.07307": "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N", "144.05594": "Theoretical m/z 144.055627, Mass diff 0 (2.17 ppm), SMILES N=C(N=C)NC=1C=CC=CC1, Annotation [C8H9N3-3H]+, Rule of HR True", "144.08099": "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N", "145.07616": "Theoretical m/z 145.076023, Mass diff 0 (0.95 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-H]+, Rule of HR True", "156.06825": "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False", "157.0762": "Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True", "158.0838": "Theoretical m/z 158.083843, Mass diff 0 (0.27 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-4H]+, Rule of HR False", "159.09198": "Theoretical m/z 159.091668, Mass diff 0 (1.96 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-3H]+, Rule of HR True", "165.06998": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.06058": "Theoretical m/z 167.060368, Mass diff 0 (1.27 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)CC, Annotation [C11H14N2-7H]+, Rule of HR True", "168.06824": "Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False", "168.08109": "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N", "169.07619": "Theoretical m/z 169.076018, Mass diff 0 (1.01 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-5H]+, Rule of HR True", "171.09184": "Theoretical m/z 171.091668, Mass diff 0 (1 ppm), SMILES N(=CNC=1C=CC=CC1)CC2CC2, Annotation [C11H14N2-3H]+, Rule of HR True", "181.07629": "Theoretical m/z 181.076024, Mass diff 0 (1.47 ppm), SMILES N(=CNC=1C=CC=CC1)C(=CCC)C, Annotation [C12H16N2-7H]+, Rule of HR True", "182.08427": "Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-4H]+, Rule of HR False", "182.09682": "Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N", "183.09206": "Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-3H]+, Rule of HR True", "184.08746": "Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True", "185.10789": "Theoretical m/z 185.107319, Mass diff 0.001 (3.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-H]+, Rule of HR True", "193.07642": "Theoretical m/z 193.076573, Mass diff 0 (0 ppm), Formula C13H9N2", "196.08698": "Theoretical m/z 196.086923, Mass diff 0 (0.29 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-3H]+, Rule of HR True", "198.10313": "Theoretical m/z 198.102573, Mass diff 0.001 (2.81 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-H]+, Rule of HR True", "207.0918": "Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2", "209.10754": "Theoretical m/z 209.107873, Mass diff 0 (0 ppm), Formula C14H13N2", "210.10275": "Theoretical m/z 210.102573, Mass diff 0 (0.84 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C3CC3, Annotation [C13H13N3-H]+, Rule of HR True", "224.1181": "Theoretical m/z 224.118772, Mass diff 0 (0 ppm), Formula C14H14N3", "226.13422": "Theoretical m/z 226.133879, Mass diff 0 (1.51 ppm), SMILES N=1C(=NC(=CC1C)C2CC2)NC=3C=CC=CC3, Annotation [C14H15N3+H]+, Rule of HR True"}, "num_peaks": "68", "compound_name": "Cyprodinil", "retention_time": 6.669806, "precursor_mz": 226.1346, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 250501.0], [91.05441, 2917894.0], [92.0498, 1832571.0], [92.06236, 327913.0], [93.0575, 7935048.0], [94.06544, 551055.0], [95.04928, 1106686.0], [104.04984, 578815.0], [105.04505, 751939.0], [106.06546, 3348979.0], [107.07314, 366893.0], [108.06842, 996581.0], [108.08108, 5293585.0], [109.0761, 435067.0], [110.06014, 373109.0], [115.0543, 340655.0], [116.0497, 1136768.0], [117.0574, 936588.0], [118.05279, 3491518.0], [118.06519, 1243941.0], [119.06059, 3591314.0], [123.09197, 364628.0], [124.07606, 563904.0], [130.06528, 192669.0], [131.06062, 1377516.0], [132.06825, 1932161.0], [133.07642, 3211678.0], [134.06033, 753709.0], [142.06525, 584454.0], [143.06068, 1778669.0], [143.07307, 279220.0], [144.05594, 191195.0], [144.08099, 2104332.0], [145.07616, 882365.0], [149.07127, 251299.0], [156.06825, 169085.0], [157.0762, 329957.0], [158.0838, 181590.0], [159.09198, 963940.0], [165.06998, 303199.0], [167.06058, 287846.0], [167.07332, 1087973.0], [168.06824, 523675.0], [168.08109, 896186.0], [169.07619, 575896.0], [170.0843, 204211.0], [171.09184, 238779.0], [181.07629, 410526.0], [182.08427, 540213.0], [182.09682, 243307.0], [183.07944, 619682.0], [183.09206, 583441.0], [184.08746, 1461784.0], [185.10789, 904319.0], [191.07323, 180652.0], [193.07642, 1237200.0], [194.08405, 2240403.0], [196.08698, 270421.0], [197.09528, 430359.0], [198.10313, 664506.0], [199.11044, 212040.0], [207.0918, 1191559.0], [208.10004, 666594.0], [209.10754, 1644491.0], [210.10275, 4134248.0], [211.11086, 699261.0], [224.1181, 912227.0], [226.13422, 16374867.0]]}, {"scannumber": "614", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H10N6", "inchikey": "LVQDKIWDGQRHTE-UHFFFAOYSA-N", "smiles": "N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.05116": "Theoretical m/z 85.050869, Mass diff 0 (3.43 ppm), SMILES N=CNC(=N)N, Annotation [C2H6N4-H]+, Rule of HR True", "108.05576": "Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True", "110.0462": "Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True", "125.08251": "Theoretical m/z 125.082172, Mass diff 0 (2.7 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True", "127.07288": "Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True", "139.07271": "Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True", "150.0777": "Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True", "151.07292": "Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True", "167.10403": "Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Cyromazine_1", "retention_time": 0.7250975, "precursor_mz": 167.1043, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 569181.0], [108.05576, 364390.0], [110.0462, 49797.0], [125.08251, 178192.0], [127.07288, 24861.0], [139.07271, 33973.0], [150.0777, 7345.0], [151.07292, 35146.0], [167.10403, 54669.0]]}, {"scannumber": "946", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H10N6", "inchikey": "LVQDKIWDGQRHTE-UHFFFAOYSA-N", "smiles": "N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"108.05576": "Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True", "110.0462": "Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True", "112.06189": "Theoretical m/z 112.061771, Mass diff 0 (1.06 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-H]+, Rule of HR True", "125.08213": "Theoretical m/z 125.082172, Mass diff 0 (0.34 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True", "127.07288": "Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True", "139.07271": "Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True", "150.0777": "Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True", "151.07292": "Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True", "167.10403": "Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Cyromazine_2", "retention_time": 1.057777, "precursor_mz": 167.1043, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05095, 323769.0], [100.08693, 5287.0], [108.05576, 223896.0], [110.0462, 30873.0], [112.06189, 4105.0], [125.08213, 95867.0], [127.07288, 11228.0], [139.07271, 22781.0], [150.0777, 3986.0], [151.07292, 16833.0], [155.01868, 3272.0], [167.10403, 33800.0]]}, {"scannumber": "7508", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H22N2O3", "inchikey": "WXUZAHCNPWONDH-UHFFFAOYSA-N", "smiles": "CON=C(c1ccccc1COc1cc(C)ccc1C)C(=NC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "91.05465": "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "106.06546": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "116.0497": "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N", "117.0574": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "118.06553": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "121.06523": "Theoretical m/z 121.064792, Mass diff 0 (3.62 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-H]+, Rule of HR True", "121.08883": "Theoretical m/z 121.089149, Mass diff 0 (0 ppm), Formula C8H11N", "134.06033": "Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True", "135.08092": "Theoretical m/z 135.080448, Mass diff 0 (3.5 ppm), SMILES O(C1=CC(=CC=C1C)C)C, Annotation [C9H12O-H]+, Rule of HR True", "148.07639": "Theoretical m/z 148.075687, Mass diff 0.001 (4.75 ppm), SMILES OC(=NC)CC=1C=CC=CC1, Annotation [C9H11NO-H]+, Rule of HR True", "148.11266": "Theoretical m/z 148.112074, Mass diff 0.001 (3.96 ppm), SMILES N(=CCC=1C=CC=CC1C)C, Annotation [C10H13N+H]+, Rule of HR True", "178.0778": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "180.08119": "Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N", "193.10162": "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13", "194.09711": "Theoretical m/z 194.096974, Mass diff -0.001 (0 ppm), Formula C14H12N", "195.10469": "Theoretical m/z 195.104799, Mass diff 0 (0 ppm), Formula C14H13N", "221.09647": "Theoretical m/z 221.09664, Mass diff 0 (0 ppm), Formula C16H13O", "222.09152": "Theoretical m/z 222.091889, Mass diff 0 (0 ppm), Formula C15H12NO"}, "num_peaks": "25", "compound_name": "Dimoxystrobin", "retention_time": 7.042906, "precursor_mz": 327.1716, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 267042.0], [91.05465, 1177860.0], [92.05786, 587003.0], [106.06546, 63219.0], [116.0497, 4287725.0], [117.0574, 207058.0], [118.06553, 62777.0], [121.06523, 72575.0], [121.08883, 992075.0], [122.09238, 613096.0], [134.06033, 559976.0], [135.08092, 79495.0], [148.07639, 58182.0], [148.11266, 1671042.0], [149.10986, 53924.0], [149.11572, 1649040.0], [178.0778, 129475.0], [180.08119, 207313.0], [193.10162, 104706.0], [194.09711, 110382.0], [195.10469, 223024.0], [221.09647, 105352.0], [222.09152, 46935.0], [222.10396, 66419.0], [223.09956, 719508.0]]}, {"scannumber": "11226", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H22N2O", "inchikey": "DMYHGDXADUDKCQ-UHFFFAOYSA-N", "smiles": "CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True", "104.04984": "Theoretical m/z 104.049472, Mass diff 0 (3.53 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True", "105.0702": "Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True", "117.06997": "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True", "121.10135": "Theoretical m/z 121.101179, Mass diff 0 (1.41 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12+H]+, Rule of HR True", "130.02905": "Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES OCC=1C=CC=CC1N=C, Annotation [C8H9NO-5H]+, Rule of HR True", "131.08598": "Theoretical m/z 131.085519, Mass diff 0 (3.52 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True", "133.10155": "Theoretical m/z 133.101169, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-H]+, Rule of HR True", "145.10149": "Theoretical m/z 145.101175, Mass diff 0 (2.17 ppm), SMILES C=1C=C(C=CC1CC)C(C)C, Annotation [C11H16-3H]+, Rule of HR True", "146.10915": "Theoretical m/z 146.109, Mass diff 0 (1.03 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-2H]+, Rule of HR False", "147.05551": "Theoretical m/z 147.055296, Mass diff 0 (1.46 ppm), SMILES OC1=NC=NC=2C=CC=CC12, Annotation [C8H6N2O+H]+, Rule of HR True", "161.13255": "Theoretical m/z 161.13248, Mass diff 0 (0.43 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True"}, "num_peaks": "14", "compound_name": "Fenazaquin", "retention_time": 7.977267, "precursor_mz": 307.1813, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 199112.0], [103.05439, 73599.0], [104.04984, 64148.0], [105.0702, 917430.0], [117.06997, 181158.0], [119.0857, 712865.0], [121.10135, 76811.0], [130.02905, 143777.0], [131.08598, 2116571.0], [133.10155, 485868.0], [145.10149, 85536.0], [146.10915, 4833104.0], [147.05551, 4215618.0], [161.13255, 3701806.0]]}, {"scannumber": "5614", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H17NO2Cl2", "inchikey": "VDLGAVXLJYLFDH-UHFFFAOYSA-N", "smiles": "OC(=Nc1ccc(c(c1Cl)Cl)O)C1(C)CCCCC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"95.01299": "Theoretical m/z 95.013304, Mass diff 0 (0 ppm), Formula C5H3O2", "97.10134": "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True", "142.00574": "Theoretical m/z 142.00542, Mass diff 0 (2.25 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO-H]+, Rule of HR True", "143.0134": "Theoretical m/z 143.013245, Mass diff 0 (1.08 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO]+, Rule of HR False", "177.98218": "Theoretical m/z 177.982099, Mass diff 0 (0.45 ppm), SMILES ClC1=C(Cl)C(N)=CC=C1O, Annotation [C6H5Cl2NO+H]+, Rule of HR True", "302.0708": "Theoretical m/z 302.070906, Mass diff 0 (0.35 ppm), SMILES ClC1=C(Cl)C(N=C(O)C2(C)CCCCC2)=CC=C1O, Annotation [C14H17Cl2NO2+H]+, Rule of HR True"}, "num_peaks": "6", "compound_name": "Fenhexamid", "retention_time": 6.679342, "precursor_mz": 302.0717, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[95.01299, 111399.0], [97.10134, 4001007.0], [142.00574, 470488.0], [143.0134, 1124724.0], [177.98218, 162637.0], [302.0708, 49250.0]]}, {"scannumber": "10879", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C24H27N3O4", "inchikey": "YYJNOYZRYGDPNH-UHFFFAOYSA-N", "smiles": "Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.04206": "Theoretical m/z 91.042199, Mass diff 0 (0 ppm), Formula C6H5N", "91.05465": "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "92.0498": "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N", "93.05774": "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N", "94.04169": "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False", "95.04953": "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "95.06073": "Theoretical m/z 95.060375, Mass diff 0 (3.74 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2-H]+, Rule of HR True", "96.06861": "Theoretical m/z 96.0682, Mass diff 0 (4.27 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2]+, Rule of HR False", "104.04984": "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N", "106.06546": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "107.02439": "Theoretical m/z 107.024538, Mass diff 0 (0 ppm), Formula C5H3N2O", "107.04966": "Theoretical m/z 107.049139, Mass diff 0.001 (4.87 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O+H]+, Rule of HR True", "109.04004": "Theoretical m/z 109.039636, Mass diff 0 (3.71 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-3H]+, Rule of HR True", "110.0716": "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CCC(=NNC)C, Annotation [C5H11N3-3H]+, Rule of HR True", "111.05566": "Theoretical m/z 111.055286, Mass diff 0 (3.37 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-H]+, Rule of HR True", "113.07121": "Theoretical m/z 113.070936, Mass diff 0 (2.42 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O+H]+, Rule of HR True", "117.05774": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "118.06553": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "121.07632": "Theoretical m/z 121.076573, Mass diff 0 (0 ppm), Formula C7H9N2", "122.07175": "Theoretical m/z 122.07127, Mass diff 0 (3.94 ppm), SMILES N=CC1=CN(N=C1C)C, Annotation [C6H9N3-H]+, Rule of HR True", "123.05569": "Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=C(C(=NN1C)C)C, Annotation [C6H10N2O-3H]+, Rule of HR True", "124.05084": "Theoretical m/z 124.050536, Mass diff 0 (2.45 ppm), SMILES ON=CCC(=NNC)C, Annotation [C5H11N3O-5H]+, Rule of HR True", "129.05762": "Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N", "130.06567": "Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N", "131.06102": "Theoretical m/z 131.060923, Mass diff -0.001 (0 ppm), Formula C8H7N2", "131.07352": "Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N", "132.04504": "Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OCC=1C=CC=CC1)=C, Annotation [C8H9NO-3H]+, Rule of HR True", "135.04469": "Theoretical m/z 135.044056, Mass diff 0.001 (4.7 ppm), SMILES O=C(O)C1=CC=C(C=C1)C, Annotation [C8H8O2-H]+, Rule of HR True", "136.05099": "Theoretical m/z 136.050531, Mass diff 0 (3.38 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-3H]+, Rule of HR True", "138.06671": "Theoretical m/z 138.066181, Mass diff 0.001 (3.83 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-H]+, Rule of HR True", "139.0507": "Theoretical m/z 139.050752, Mass diff 0 (0 ppm), Formula C6H7N2O2", "141.05769": "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N", "142.0657": "Theoretical m/z 142.065674, Mass diff -0.001 (0 ppm), Formula C10H8N", "143.06068": "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2", "143.07355": "Theoretical m/z 143.073499, Mass diff -0.001 (0 ppm), Formula C10H9N", "144.0448": "Theoretical m/z 144.044387, Mass diff 0 (2.87 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-5H]+, Rule of HR True", "144.06847": "Theoretical m/z 144.068748, Mass diff 0 (0 ppm), Formula C9H8N2", "144.08099": "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N", "145.0527": "Theoretical m/z 145.052212, Mass diff 0 (3.36 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-4H]+, Rule of HR False", "145.06537": "Theoretical m/z 145.064798, Mass diff 0.001 (3.94 ppm), SMILES O(C=CCC)C=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True", "145.07661": "Theoretical m/z 145.076573, Mass diff -0.001 (0 ppm), Formula C9H9N2", "146.06033": "Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-3H]+, Rule of HR True", "146.08401": "Theoretical m/z 146.084398, Mass diff 0 (0 ppm), Formula C9H10N2", "155.04976": "Theoretical m/z 155.04969, Mass diff -0.001 (0 ppm), Formula C11H7O", "155.06065": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "156.06877": "Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2", "157.0614": "Theoretical m/z 157.061317, Mass diff -0.001 (0 ppm), Formula C6H9N2O3", "157.0762": "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2", "158.06033": "Theoretical m/z 158.060037, Mass diff 0 (1.85 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-3H]+, Rule of HR True", "158.08434": "Theoretical m/z 158.084398, Mass diff 0 (0 ppm), Formula C10H10N2", "159.06828": "Theoretical m/z 159.067862, Mass diff 0 (2.63 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-2H]+, Rule of HR False", "159.09198": "Theoretical m/z 159.092223, Mass diff 0 (0 ppm), Formula C10H11N2", "160.07613": "Theoretical m/z 160.075687, Mass diff 0 (2.77 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-H]+, Rule of HR True", "169.07677": "Theoretical m/z 169.076573, Mass diff -0.001 (0 ppm), Formula C11H9N2", "170.06049": "Theoretical m/z 170.060042, Mass diff 0 (2.63 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-5H]+, Rule of HR True", "171.05582": "Theoretical m/z 171.055292, Mass diff 0.001 (3.09 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-3H]+, Rule of HR True", "171.09184": "Theoretical m/z 171.092223, Mass diff 0 (0 ppm), Formula C11H11N2", "172.07626": "Theoretical m/z 172.075693, Mass diff 0.001 (3.3 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-3H]+, Rule of HR True", "172.08717": "Theoretical m/z 172.087472, Mass diff 0 (0 ppm), Formula C10H10N3", "173.07166": "Theoretical m/z 173.070942, Mass diff 0.001 (4.15 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-H]+, Rule of HR True", "174.07939": "Theoretical m/z 174.078767, Mass diff 0.001 (3.58 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O]+, Rule of HR False", "174.10281": "Theoretical m/z 174.103122, Mass diff 0 (0 ppm), Formula C10H12N3", "183.0555": "Theoretical m/z 183.055282, Mass diff 0 (1.19 ppm), SMILES N=CC(=COC=1C=CC=CC1)C(=N)C, Annotation [C11H12N2O-5H]+, Rule of HR True", "185.0714": "Theoretical m/z 185.070932, Mass diff 0 (2.53 ppm), SMILES N=1NC(OC=2C=CC=CC2)=C(C1C)C, Annotation [C11H12N2O-3H]+, Rule of HR True", "186.05576": "Theoretical m/z 186.054961, Mass diff 0.001 (4.29 ppm), SMILES ON=CC(=COC=1C=CC=CC1)CC, Annotation [C11H13NO2-5H]+, Rule of HR True", "186.10275": "Theoretical m/z 186.103122, Mass diff 0 (0 ppm), Formula C11H12N3", "187.08711": "Theoretical m/z 187.086582, Mass diff 0.001 (2.82 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O-H]+, Rule of HR True", "188.08208": "Theoretical m/z 188.081842, Mass diff 0 (1.27 ppm), SMILES N=CC=C(OC=1C=CC=CC1)N(N)C, Annotation [C10H13N3O-3H]+, Rule of HR True", "188.09454": "Theoretical m/z 188.094407, Mass diff 0 (0.71 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O]+, Rule of HR False", "189.10245": "Theoretical m/z 189.102232, Mass diff 0 (1.15 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O+H]+, Rule of HR True", "197.0715": "Theoretical m/z 197.071488, Mass diff -0.001 (0 ppm), Formula C12H9N2O", "199.08707": "Theoretical m/z 199.086593, Mass diff 0 (2.4 ppm), SMILES N=CC(=C(OC=1C=CC=CC1)NC)CC, Annotation [C12H16N2O-5H]+, Rule of HR True", "200.08215": "Theoretical m/z 200.081836, Mass diff 0 (1.57 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O-H]+, Rule of HR True", "201.10309": "Theoretical m/z 201.102237, Mass diff 0.001 (4.24 ppm), SMILES N1=C(C(=C(OC=2C=CC=CC2)N1C)C)C, Annotation [C12H14N2O-H]+, Rule of HR True", "202.09793": "Theoretical m/z 202.097486, Mass diff 0 (2.19 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O+H]+, Rule of HR True", "214.09836": "Theoretical m/z 214.097492, Mass diff 0.001 (4.05 ppm), SMILES N=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O-H]+, Rule of HR True", "230.09335": "Theoretical m/z 230.092395, Mass diff 0.001 (4.15 ppm), SMILES ON=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O2-H]+, Rule of HR True", "366.14682": "Theoretical m/z 366.145381, Mass diff -0.002 (0 ppm), Formula C20H20N3O4"}, "num_peaks": "90", "compound_name": "Fenpyroximate", "retention_time": 7.825895, "precursor_mz": 422.2081, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.04206, 117996.0], [91.05465, 106024.0], [92.0498, 87696.0], [93.05774, 260654.0], [94.04169, 108699.0], [95.04953, 62385.0], [95.06073, 350683.0], [96.06861, 923552.0], [104.04984, 232471.0], [106.06546, 218843.0], [107.02439, 77423.0], [107.04966, 430579.0], [109.04004, 148437.0], [110.0716, 266167.0], [111.05566, 267693.0], [112.06348, 143921.0], [113.07121, 165810.0], [117.05774, 475621.0], [118.06553, 207059.0], [121.0638, 98676.0], [121.07632, 211577.0], [122.07175, 1015735.0], [123.05569, 588803.0], [124.05084, 136544.0], [129.05762, 234973.0], [130.06567, 646047.0], [131.06102, 64470.0], [131.07352, 162979.0], [132.04504, 124496.0], [132.06866, 204911.0], [135.04469, 1656891.0], [136.05099, 82782.0], [137.05911, 95506.0], [138.06671, 5569473.0], [139.0507, 103856.0], [141.05769, 86459.0], [142.05298, 63910.0], [142.0657, 196862.0], [143.06068, 233150.0], [143.07355, 214610.0], [144.0448, 925002.0], [144.06847, 64229.0], [144.08099, 258802.0], [145.0527, 116335.0], [145.06537, 86828.0], [145.07661, 796518.0], [146.06033, 143788.0], [146.08401, 227348.0], [155.04976, 327910.0], [155.06065, 279544.0], [156.06877, 75745.0], [157.05295, 67758.0], [157.0614, 631707.0], [157.0762, 440265.0], [158.06033, 63862.0], [158.08434, 1135306.0], [159.06828, 1092296.0], [159.09198, 191557.0], [160.07613, 68662.0], [169.07677, 248853.0], [170.06049, 475510.0], [170.0843, 65958.0], [171.05582, 124587.0], [171.09184, 186652.0], [172.07626, 63322.0], [172.08717, 90299.0], [173.07166, 613565.0], [174.07939, 186701.0], [174.10281, 124566.0], [183.0555, 60224.0], [185.0714, 282332.0], [186.05576, 83272.0], [186.10275, 837404.0], [187.08711, 307005.0], [187.11115, 179545.0], [188.08208, 68182.0], [188.09454, 56664.0], [189.10245, 172485.0], [197.0715, 161124.0], [198.07919, 265419.0], [199.07426, 148687.0], [199.08707, 368116.0], [200.08215, 638373.0], [201.10309, 239504.0], [202.09793, 790032.0], [214.09836, 4878472.0], [215.10576, 1548726.0], [230.09335, 285190.0], [231.10078, 772223.0], [366.14682, 271014.0]]}, {"scannumber": "1609", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H6N3OF3", "inchikey": "RLQJEEJISHYWON-UHFFFAOYSA-N", "smiles": "N#CCN=C(c1cnccc1C(F)(F)F)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"98.04052": "Theoretical m/z 98.040602, Mass diff 0 (0 ppm), Formula C5H5FN", "101.01998": "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2", "126.03515": "Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO", "128.0309": "Theoretical m/z 128.030628, Mass diff 0 (2.13 ppm), SMILES FC(F)C=1C=CN=CC1, Annotation [C6H5F2N-H]+, Rule of HR True", "135.03584": "Theoretical m/z 135.035851, Mass diff -0.001 (0 ppm), Formula C7H4FN2", "140.03102": "Theoretical m/z 140.030633, Mass diff 0 (2.76 ppm), SMILES FC(F)C=1C=CN=CC1C, Annotation [C7H7F2N-3H]+, Rule of HR True", "144.02579": "Theoretical m/z 144.026095, Mass diff 0 (0 ppm), Formula C6H4F2NO", "146.02148": "Theoretical m/z 146.021213, Mass diff 0 (1.83 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N-H]+, Rule of HR True", "148.03722": "Theoretical m/z 148.036863, Mass diff 0 (2.41 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N+H]+, Rule of HR True", "153.04604": "Theoretical m/z 153.046416, Mass diff 0 (0 ppm), Formula C7H6FN2O", "155.04199": "Theoretical m/z 155.041538, Mass diff 0 (2.92 ppm), SMILES FC(F)C=1C=CN=CC1C=N, Annotation [C7H6F2N2-H]+, Rule of HR True", "156.02586": "Theoretical m/z 156.025552, Mass diff 0 (1.97 ppm), SMILES FC(F)C=1C=CN=CC1CO, Annotation [C7H7F2NO-3H]+, Rule of HR True", "164.03217": "Theoretical m/z 164.032323, Mass diff 0 (0 ppm), Formula C6H5F3NO", "174.01654": "Theoretical m/z 174.016673, Mass diff 0 (0 ppm), Formula C7H3F3NO", "175.0481": "Theoretical m/z 175.047758, Mass diff 0 (1.95 ppm), SMILES FC(F)(F)C=1C=CN=CC1C=N, Annotation [C7H5F3N2+H]+, Rule of HR True", "176.0318": "Theoretical m/z 176.031772, Mass diff 0 (0.16 ppm), SMILES FC(F)(F)C=1C=CN=CC1CO, Annotation [C7H6F3NO-H]+, Rule of HR True", "183.0369": "Theoretical m/z 183.036447, Mass diff 0 (2.48 ppm), SMILES FC(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H8F2N2O-3H]+, Rule of HR True", "203.04269": "Theoretical m/z 203.042667, Mass diff 0 (0.11 ppm), SMILES FC(F)(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H7F3N2O-H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Flonicamid", "retention_time": 1.603478, "precursor_mz": 230.054, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[98.04052, 1513015.0], [101.01998, 130358.0], [126.03515, 270418.0], [128.0309, 1130827.0], [129.03873, 894240.0], [134.04785, 187862.0], [135.03584, 106359.0], [136.04333, 85854.0], [140.03102, 72212.0], [144.02579, 576288.0], [146.02148, 1739781.0], [147.02966, 723489.0], [148.03722, 5717933.0], [153.04604, 178370.0], [155.04199, 750642.0], [156.02586, 62411.0], [164.03217, 431199.0], [174.01654, 1374723.0], [175.0481, 152887.0], [176.0318, 1685318.0], [183.0369, 1014810.0], [203.04269, 761411.0]]}, {"scannumber": "7721", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H16N4O5ClF", "inchikey": "UFEODZBUAFNAEU-UHFFFAOYSA-N", "smiles": "CON=C(c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)C1=NOCCO1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"90.03426": "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N", "93.0339": "Theoretical m/z 93.033489, Mass diff 0 (4.42 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True", "95.04953": "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "104.04984": "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N", "105.04505": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "106.02911": "Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO", "111.04436": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "118.05279": "Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2", "119.03689": "Theoretical m/z 119.036566, Mass diff 0 (2.72 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-2H]+, Rule of HR False", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "122.04026": "Theoretical m/z 122.040602, Mass diff 0 (0 ppm), Formula C7H5FN", "129.01041": "Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC=1C=CC=CC1O, Annotation [C6H5ClO+H]+, Rule of HR True", "129.04503": "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2", "130.02905": "Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES N(=C)COC=1C=CC=CC1, Annotation [C8H9NO-5H]+, Rule of HR True", "130.04021": "Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3", "132.04463": "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True", "134.04034": "Theoretical m/z 134.040602, Mass diff 0 (0 ppm), Formula C8H5FN", "138.011": "Theoretical m/z 138.011052, Mass diff 0 (0 ppm), Formula C7H5ClN", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1OC, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00627": "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2", "144.03229": "Theoretical m/z 144.031811, Mass diff 0 (3.33 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-4H]+, Rule of HR False", "145.04005": "Theoretical m/z 145.039636, Mass diff 0 (2.85 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-3H]+, Rule of HR True", "150.03526": "Theoretical m/z 150.034967, Mass diff 0 (1.95 ppm), SMILES FCC(=N)OC=1C=CC=CC1, Annotation [C8H8FNO-3H]+, Rule of HR True", "151.00616": "Theoretical m/z 151.006301, Mass diff 0 (0 ppm), Formula C7H4ClN2", "154.04019": "Theoretical m/z 154.040522, Mass diff 0 (0 ppm), Formula C9H4N3", "157.04028": "Theoretical m/z 157.039641, Mass diff 0.001 (4.07 ppm), SMILES N=CC(=NOC)C=1C=CC=CC1, Annotation [C9H10N2O-5H]+, Rule of HR True", "159.036": "Theoretical m/z 159.035851, Mass diff -0.001 (0 ppm), Formula C9H4FN2", "160.02722": "Theoretical m/z 160.027765, Mass diff 0 (0 ppm), Formula C5H7ClN3O", "161.03488": "Theoretical m/z 161.035102, Mass diff 0 (0 ppm), Formula C8H5N2O2", "162.03548": "Theoretical m/z 162.034967, Mass diff 0.001 (3.17 ppm), SMILES FC=C(N=C)OC=1C=CC=CC1, Annotation [C9H8FNO-3H]+, Rule of HR True", "162.04268": "Theoretical m/z 162.043415, Mass diff 0 (0 ppm), Formula C5H9ClN3O", "162.0554": "Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES OCC(=NOC)C=1C=CC=CC1, Annotation [C9H11NO2-3H]+, Rule of HR True", "163.00633": "Theoretical m/z 163.006301, Mass diff -0.001 (0 ppm), Formula C8H4ClN2", "163.05046": "Theoretical m/z 163.050752, Mass diff 0 (0 ppm), Formula C8H7N2O2", "164.03441": "Theoretical m/z 164.034768, Mass diff 0 (0 ppm), Formula C8H6NO3", "168.00159": "Theoretical m/z 168.00163, Mass diff -0.001 (0 ppm), Formula C8H4ClFN", "170.03549": "Theoretical m/z 170.035437, Mass diff -0.001 (0 ppm), Formula C9H4N3O", "175.03069": "Theoretical m/z 175.030211, Mass diff 0 (2.73 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-5H]+, Rule of HR True", "176.0387": "Theoretical m/z 176.038037, Mass diff 0.001 (3.77 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-4H]+, Rule of HR False", "178.02998": "Theoretical m/z 178.030432, Mass diff 0 (0 ppm), Formula C9H5FNO2", "179.00104": "Theoretical m/z 179.001215, Mass diff 0 (0 ppm), Formula C8H4ClN2O", "183.99632": "Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES FC=C(OC=1C=CC=CC1Cl)N, Annotation [C8H7ClFNO-3H]+, Rule of HR True", "188.03847": "Theoretical m/z 188.038046, Mass diff 0 (2.25 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-2H]+, Rule of HR False", "189.04591": "Theoretical m/z 189.045871, Mass diff 0 (0.2 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-H]+, Rule of HR True", "191.02574": "Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO", "202.04166": "Theoretical m/z 202.042352, Mass diff 0 (0 ppm), Formula C12H9ClN", "205.04123": "Theoretical m/z 205.040775, Mass diff 0 (2.22 ppm), SMILES FC=1C(O)=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O2-H]+, Rule of HR True", "205.06093": "Theoretical m/z 205.060764, Mass diff 0 (0.81 ppm), SMILES ON=C(C1=NOCCO1)C=2C=CC=CC2, Annotation [C10H10N2O3-H]+, Rule of HR True", "214.00674": "Theoretical m/z 214.006565, Mass diff 0 (0.82 ppm), SMILES FC(=COC=1C=CC=CC1Cl)C(=N)O, Annotation [C9H7ClFNO2-H]+, Rule of HR True", "214.0412": "Theoretical m/z 214.041665, Mass diff 0 (0 ppm), Formula C11H5FN3O", "216.05721": "Theoretical m/z 216.058002, Mass diff 0 (0 ppm), Formula C13H11ClN", "218.03612": "Theoretical m/z 218.03658, Mass diff 0 (0 ppm), Formula C10H5FN3O2", "223.00748": "Theoretical m/z 223.0069, Mass diff 0.001 (2.6 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2Cl, Annotation [C10H6ClFN2O-H]+, Rule of HR True", "223.9912": "Theoretical m/z 223.990905, Mass diff 0 (1.32 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)CO, Annotation [C10H9ClFNO2-5H]+, Rule of HR True", "225.05933": "Theoretical m/z 225.059479, Mass diff 0 (0 ppm), Formula C11H11ClFN2", "228.04449": "Theoretical m/z 228.044939, Mass diff 0 (0 ppm), Formula C16H6NO", "229.02827": "Theoretical m/z 229.028206, Mass diff 0 (0.28 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-8H]+, Rule of HR False", "230.03622": "Theoretical m/z 230.036031, Mass diff 0 (0.82 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-7H]+, Rule of HR True", "240.04454": "Theoretical m/z 240.044939, Mass diff 0 (0 ppm), Formula C17H6NO", "241.05283": "Theoretical m/z 241.053251, Mass diff 0 (0 ppm), Formula C14H10ClN2", "244.05261": "Theoretical m/z 244.051675, Mass diff 0.001 (3.83 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C=NOC, Annotation [C12H10FN3O2-3H]+, Rule of HR True", "246.0312": "Theoretical m/z 246.030949, Mass diff 0 (1.02 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C(=N)O, Annotation [C11H12FN3O3-7H]+, Rule of HR True", "251.06181": "Theoretical m/z 251.062066, Mass diff 0 (0 ppm), Formula C15H8FN2O", "252.06947": "Theoretical m/z 252.070378, Mass diff 0 (0 ppm), Formula C12H12ClFN3", "255.03178": "Theoretical m/z 255.032516, Mass diff 0 (0 ppm), Formula C14H8ClN2O", "257.04721": "Theoretical m/z 257.046941, Mass diff 0 (1.05 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C12H13FN4O2-7H]+, Rule of HR True", "266.01273": "Theoretical m/z 266.013257, Mass diff 0 (0 ppm), Formula C11H6ClFN3O2", "274.06223": "Theoretical m/z 274.06225, Mass diff 0 (0.07 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C(=NOC)CO, Annotation [C13H12FN3O3-3H]+, Rule of HR True", "277.06509": "Theoretical m/z 277.065627, Mass diff 0 (0 ppm), Formula C13H11ClFN4", "278.07285": "Theoretical m/z 278.073652, Mass diff 0 (0 ppm), Formula C18H13ClN", "279.05734": "Theoretical m/z 279.056421, Mass diff 0.001 (3.29 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-3H]+, Rule of HR True", "280.06467": "Theoretical m/z 280.064246, Mass diff 0 (1.52 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-2H]+, Rule of HR False", "304.0531": "Theoretical m/z 304.053516, Mass diff 0 (1.37 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2-H]+, Rule of HR True", "306.0679": "Theoretical m/z 306.069166, Mass diff 0.001 (4.14 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2+H]+, Rule of HR True", "313.04251": "Theoretical m/z 313.04316, Mass diff 0 (0 ppm), Formula C18H11ClFO2", "315.03339": "Theoretical m/z 315.0331, Mass diff 0 (0.92 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2Cl)OC=3C=CC=CC3, Annotation [C16H10ClFN2O2-H]+, Rule of HR True", "318.06851": "Theoretical m/z 318.068567, Mass diff 0 (0 ppm), Formula C20H13ClNO", "331.0636": "Theoretical m/z 331.064405, Mass diff 0.001 (2.43 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C)OC=3C=CC=CC3Cl, Annotation [C17H12ClFN2O2+H]+, Rule of HR True", "340.02972": "Theoretical m/z 340.028344, Mass diff 0.001 (4.05 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-3H]+, Rule of HR True", "342.04449": "Theoretical m/z 342.043995, Mass diff 0 (1.45 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-H]+, Rule of HR True", "367.03973": "Theoretical m/z 367.03927, Mass diff 0 (1.25 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=N)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O2-3H]+, Rule of HR True", "383.03424": "Theoretical m/z 383.034173, Mass diff 0 (0.17 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=NO)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O3-3H]+, Rule of HR True"}, "num_peaks": "85", "compound_name": "Fluoxastrobin", "retention_time": 7.061409, "precursor_mz": 459.0882, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.03426, 262008.0], [93.0339, 81235.0], [95.04953, 126363.0], [104.04984, 132927.0], [105.04505, 96553.0], [106.02911, 119639.0], [111.04436, 132213.0], [118.05279, 109270.0], [119.03689, 143696.0], [120.04464, 501451.0], [122.04026, 150489.0], [129.01041, 330269.0], [129.04503, 292390.0], [130.02905, 326516.0], [130.04021, 649052.0], [132.04463, 118853.0], [134.04034, 93930.0], [138.011, 2207225.0], [138.99483, 184424.0], [139.00627, 992155.0], [144.03229, 102927.0], [145.04005, 956703.0], [150.03526, 1178492.0], [151.00616, 106379.0], [154.04019, 85122.0], [157.04028, 88434.0], [159.036, 96008.0], [160.02722, 141264.0], [160.04352, 103289.0], [161.03488, 323066.0], [162.03548, 140596.0], [162.04268, 203634.0], [162.0554, 114359.0], [163.00633, 194952.0], [163.05046, 168483.0], [164.03441, 768408.0], [168.00159, 464518.0], [170.03549, 190735.0], [175.03069, 390492.0], [176.0387, 156295.0], [178.02998, 1064297.0], [179.00104, 397625.0], [183.99632, 171687.0], [188.03847, 7591765.0], [188.05785, 92062.0], [189.04591, 91704.0], [190.04181, 129380.0], [191.02574, 180590.0], [202.04166, 121581.0], [205.04123, 347646.0], [205.06093, 241613.0], [214.00674, 231209.0], [214.0412, 97985.0], [216.05721, 78878.0], [218.03612, 98376.0], [223.00748, 102872.0], [223.9912, 115573.0], [225.05933, 90781.0], [228.04449, 112509.0], [229.02827, 136264.0], [230.03622, 724472.0], [240.04454, 142077.0], [241.05283, 128789.0], [244.05261, 88750.0], [246.0312, 274116.0], [251.06181, 83031.0], [252.06947, 77596.0], [255.03178, 103007.0], [257.04721, 91609.0], [266.01273, 226670.0], [274.06223, 117152.0], [277.06509, 115503.0], [278.07285, 221625.0], [279.05734, 137186.0], [280.06467, 243149.0], [304.0531, 127719.0], [306.0679, 3047910.0], [313.04251, 87383.0], [315.03339, 303129.0], [318.06851, 266951.0], [331.0636, 304000.0], [340.02972, 444209.0], [342.04449, 118004.0], [367.03973, 216560.0], [383.03424, 104628.0]]}, {"scannumber": "3979", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H16NO2F3", "inchikey": "PTCGDEVVHUXTMP-UHFFFAOYSA-N", "smiles": "CC(Oc1cccc(c1)N=C(c1ccccc1C(F)(F)F)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"111.04436": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "130.02905": "Theoretical m/z 130.029289, Mass diff 0 (0 ppm), Formula C8H4NO", "145.02599": "Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True", "166.06538": "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N", "173.02094": "Theoretical m/z 173.021424, Mass diff 0 (0 ppm), Formula C8H4F3O", "194.0601": "Theoretical m/z 194.060037, Mass diff 0 (0.32 ppm), SMILES OC1=CC=CC(N=CC=2C=CC=CC2)=C1, Annotation [C13H11NO-3H]+, Rule of HR True", "214.06641": "Theoretical m/z 214.066817, Mass diff 0 (0 ppm), Formula C13H9FNO", "222.05511": "Theoretical m/z 222.055503, Mass diff 0 (0 ppm), Formula C14H8NO2", "242.06139": "Theoretical m/z 242.061732, Mass diff 0 (0 ppm), Formula C14H9FNO2", "262.06796": "Theoretical m/z 262.067402, Mass diff 0.001 (2.13 ppm), SMILES FC(F)C=1C=CC=CC1C(O)=NC=2C=CC=C(O)C2, Annotation [C14H11F2NO2-H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Flutolanil", "retention_time": 6.193638, "precursor_mz": 324.1214, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[111.04436, 4020810.0], [121.03985, 3392917.0], [130.02905, 2402830.0], [145.02599, 877135.0], [166.06538, 168609.0], [173.02094, 3306207.0], [194.0601, 203214.0], [214.06641, 383897.0], [222.05511, 217155.0], [242.05533, 161728.0], [242.06139, 15929322.0], [262.06796, 878870.0]]}, {"scannumber": "3970", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H19NO4", "inchikey": "CIEXPHRYOLIQQD-ZDUSSCGKSA-N", "smiles": "COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"95.01299": "Theoretical m/z 95.01276, Mass diff 0 (2.42 ppm), SMILES O=CC=1OC=CC1, Annotation [C5H4O2-H]+, Rule of HR True"}, "num_peaks": "1", "compound_name": "Furalaxyl", "retention_time": 6.193638, "precursor_mz": 302.1392, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[95.01299, 22120298.0]]}, {"scannumber": "2732", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H14N2OCl2", "inchikey": "PZBPKYOVPCNPJY-AWEZNQCLSA-N", "smiles": "C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"102.04659": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "109.0761": "Theoretical m/z 109.076573, Mass diff 0 (0 ppm), Formula C6H9N2", "122.99966": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "141.0703": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "149.01559": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "158.97626": "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "172.99223": "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True", "175.03131": "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl", "186.97179": "Theoretical m/z 186.9712, Mass diff 0.001 (3.15 ppm), SMILES ClC1=CC=C(C(Cl)=C1)COC, Annotation [C8H8Cl2O-3H]+, Rule of HR True", "200.98682": "Theoretical m/z 200.986841, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(OC)C, Annotation [C9H10Cl2O-3H]+, Rule of HR True", "255.00883": "Theoretical m/z 255.008655, Mass diff 0 (0.69 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)CN2C=NC=C2, Annotation [C11H10Cl2N2O-H]+, Rule of HR True"}, "num_peaks": "17", "compound_name": "Imazalil", "retention_time": 3.913752, "precursor_mz": 297.0566, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[102.04659, 83349.0], [109.0761, 370634.0], [122.99966, 169161.0], [129.07021, 173674.0], [137.01562, 175055.0], [138.02319, 151710.0], [141.0703, 676682.0], [149.01559, 103927.0], [150.02344, 201572.0], [158.97626, 8128112.0], [164.03893, 173925.0], [172.99223, 1736974.0], [175.03131, 122074.0], [176.0387, 901695.0], [186.97179, 139839.0], [200.98682, 142186.0], [255.00883, 411510.0]]}, {"scannumber": "2109", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H10N5O2Cl", "inchikey": "YWTYJOPNNQFBPC-UHFFFAOYSA-N", "smiles": "O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"99.05553": "Theoretical m/z 99.055838, Mass diff 0 (0 ppm), Formula C4H7N2O", "105.04505": "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-3H]+, Rule of HR True", "106.06546": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "107.06065": "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-H]+, Rule of HR True", "113.00283": "Theoretical m/z 113.002679, Mass diff 0 (1.34 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN]+, Rule of HR False", "119.06059": "Theoretical m/z 119.060373, Mass diff 0 (1.83 ppm), SMILES N=1C=CC=C(C1)CNC, Annotation [C7H10N2-3H]+, Rule of HR True", "120.05593": "Theoretical m/z 120.056172, Mass diff 0 (0 ppm), Formula C6H6N3", "126.01085": "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True", "127.01869": "Theoretical m/z 127.018327, Mass diff 0 (2.86 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN]+, Rule of HR False", "128.02625": "Theoretical m/z 128.026152, Mass diff 0 (0.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN+H]+, Rule of HR True", "131.06062": "Theoretical m/z 131.060378, Mass diff 0 (1.85 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-5H]+, Rule of HR True", "132.05562": "Theoretical m/z 132.056172, Mass diff 0 (0 ppm), Formula C7H6N3", "133.076": "Theoretical m/z 133.076028, Mass diff 0 (0.21 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-3H]+, Rule of HR True", "134.07159": "Theoretical m/z 134.071822, Mass diff 0 (0 ppm), Formula C7H8N3", "141.02173": "Theoretical m/z 141.021396, Mass diff 0 (2.37 ppm), SMILES ClC1=NC=C(C=C1)CN, Annotation [C6H7ClN2-H]+, Rule of HR True", "146.0717": "Theoretical m/z 146.071273, Mass diff 0 (2.92 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-5H]+, Rule of HR True", "147.06651": "Theoretical m/z 147.067071, Mass diff 0 (0 ppm), Formula C7H7N4", "148.08702": "Theoretical m/z 148.086923, Mass diff 0 (0.66 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-3H]+, Rule of HR True", "158.07153": "Theoretical m/z 158.071267, Mass diff 0 (1.66 ppm), SMILES N=1C=CC=C(C1)CN2C=NCC2, Annotation [C9H11N3-3H]+, Rule of HR True", "159.06667": "Theoretical m/z 159.067071, Mass diff 0 (0 ppm), Formula C8H7N4", "166.01717": "Theoretical m/z 166.016656, Mass diff 0.001 (3.09 ppm), SMILES ClC1=NC=C(C=C1)CNC=N, Annotation [C7H8ClN3-3H]+, Rule of HR True", "167.03738": "Theoretical m/z 167.037057, Mass diff 0 (1.93 ppm), SMILES ClC1=NC=C(C=C1)CNCC, Annotation [C8H11ClN2-3H]+, Rule of HR True", "173.08266": "Theoretical m/z 173.082177, Mass diff 0 (2.79 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-3H]+, Rule of HR True", "175.09782": "Theoretical m/z 175.097828, Mass diff 0 (0.04 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-H]+, Rule of HR True", "180.03256": "Theoretical m/z 180.032297, Mass diff 0 (1.46 ppm), SMILES ClC1=NC=C(C=C1)CN(C=N)C, Annotation [C8H10ClN3-3H]+, Rule of HR True", "181.02791": "Theoretical m/z 181.027551, Mass diff 0 (1.98 ppm), SMILES ClC1=NC=C(C=C1)CNC(=N)N, Annotation [C7H9ClN4-3H]+, Rule of HR True", "191.09306": "Theoretical m/z 191.093286, Mass diff 0 (0 ppm), Formula C9H11N4O", "194.04849": "Theoretical m/z 194.047947, Mass diff 0.001 (2.8 ppm), SMILES ClC1=NC=C(C=C1)CN2C=NCC2, Annotation [C9H10ClN3-H]+, Rule of HR True", "209.05885": "Theoretical m/z 209.058857, Mass diff 0 (0.03 ppm), SMILES ClC1=NC=C(C=C1)CN2C(=NCC2)N, Annotation [C9H11ClN4-H]+, Rule of HR True"}, "num_peaks": "36", "compound_name": "Imidacloprid", "retention_time": 3.079668, "precursor_mz": 256.0602, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[99.05553, 45726.0], [105.04505, 49039.0], [106.06546, 54345.0], [107.06065, 64812.0], [113.00283, 42520.0], [119.04804, 44604.0], [119.06059, 69901.0], [120.05593, 48869.0], [126.01085, 269914.0], [127.01869, 53555.0], [128.02625, 263416.0], [131.06062, 65155.0], [132.05562, 39478.0], [133.06364, 158210.0], [133.076, 126641.0], [134.07159, 138270.0], [141.02173, 133666.0], [146.05891, 66316.0], [146.0717, 317182.0], [147.06651, 418911.0], [148.08702, 165957.0], [158.07153, 211685.0], [159.06667, 39062.0], [159.07906, 265140.0], [166.01717, 43422.0], [167.03738, 137027.0], [173.08266, 507123.0], [174.09048, 481291.0], [175.09782, 2784924.0], [180.03256, 49532.0], [181.02791, 160573.0], [191.09306, 100802.0], [194.04849, 73037.0], [208.05171, 91411.0], [209.05724, 1316587.0], [209.05885, 3531093.0]]}, {"scannumber": "7168", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H22NO4Cl", "inchikey": "KWLVWJPJKJMCSH-JOCHJYFZSA-N", "smiles": "C#CCOC(c1ccc(cc1)Cl)C(=NCCc1ccc(c(c1)OC)OCC#C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"204.10207": "Theoretical m/z 204.101911, Mass diff 0 (0.78 ppm), SMILES C#CCOC1=CC=C(C=C1)CCN=CO, Annotation [C12H13NO2+H]+, Rule of HR True", "328.11053": "Theoretical m/z 328.109877, Mass diff 0.001 (1.99 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C=C2, Annotation [C19H18ClNO2+H]+, Rule of HR True", "356.10495": "Theoretical m/z 356.104786, Mass diff 0 (0.46 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C20H20ClNO3-H]+, Rule of HR True", "412.13226": "Theoretical m/z 412.131025, Mass diff 0.001 (3 ppm), SMILES ClC1=CC=C(C=C1)C(OCC#C)C(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C23H22ClNO4+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Mandipropamid", "retention_time": 6.964275, "precursor_mz": 412.1314, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[204.10207, 530532.0], [328.11053, 16472820.0], [356.10495, 7175862.0], [412.04471, 215694.0], [412.13226, 2828841.0]]}, {"scannumber": "7089", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H13N3", "inchikey": "CIFWZNRJIBNXRE-UHFFFAOYSA-N", "smiles": "CC#Cc1nc(Nc2ccccc2)nc(c1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03882": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.03403": "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=C(C#CC)C=C, Annotation [C6H7N-3H]+, Rule of HR True", "91.04182": "Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False", "91.05441": "Theoretical m/z 91.054223, Mass diff 0 (2.05 ppm), SMILES C(#CCC=CC)C, Annotation [C7H10-3H]+, Rule of HR True", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "94.06544": "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True", "104.04984": "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-3H]+, Rule of HR True", "105.04505": "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True", "105.05748": "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-2H]+, Rule of HR False", "106.06546": "Theoretical m/z 106.065128, Mass diff 0 (3.13 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-H]+, Rule of HR True", "107.06065": "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True", "107.07314": "Theoretical m/z 107.072953, Mass diff 0 (1.75 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N]+, Rule of HR False", "115.05464": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.0497": "Theoretical m/z 116.049476, Mass diff 0 (1.93 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-5H]+, Rule of HR True", "117.0574": "Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-4H]+, Rule of HR False", "118.05279": "Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2]+, Rule of HR False", "118.06553": "Theoretical m/z 118.065126, Mass diff 0 (3.42 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-3H]+, Rule of HR True", "119.06059": "Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2+H]+, Rule of HR True", "121.07632": "Theoretical m/z 121.076025, Mass diff 0 (2.44 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2+H]+, Rule of HR True", "128.04958": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", "128.06239": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.04503": "Theoretical m/z 129.044723, Mass diff 0 (2.38 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-5H]+, Rule of HR True", "129.05762": "Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "130.04021": "Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES C(#CC)C1=NC(=NC=C1)N, Annotation [C7H7N3-3H]+, Rule of HR True", "130.06528": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "131.06062": "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES C(#CC)C1=NC=NC(=C1)C, Annotation [C8H8N2-H]+, Rule of HR True", "139.05466": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "140.0497": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.05769": "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N", "142.06525": "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N", "143.06068": "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True", "143.07307": "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N", "146.0717": "Theoretical m/z 146.071277, Mass diff 0 (2.89 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)N, Annotation [C8H9N3-H]+, Rule of HR True", "153.06992": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "154.06532": "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N", "155.06065": "Theoretical m/z 155.060373, Mass diff 0 (1.79 ppm), SMILES C#CC=NCNC=1C=CC=CC1, Annotation [C10H10N2-3H]+, Rule of HR True", "156.06825": "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False", "156.08081": "Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N", "157.0762": "Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True", "158.08434": "Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False", "159.09198": "Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True", "166.06538": "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N", "167.06058": "Theoretical m/z 167.060378, Mass diff 0 (1.21 ppm), SMILES C#CC(=NCNC=1C=CC=CC1)C, Annotation [C11H12N2-5H]+, Rule of HR True", "168.06824": "Theoretical m/z 168.068203, Mass diff 0 (0.22 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-4H]+, Rule of HR False", "168.08109": "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N", "169.07619": "Theoretical m/z 169.076028, Mass diff 0 (0.96 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-3H]+, Rule of HR True", "170.0968": "Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N", "178.06569": "Theoretical m/z 178.065674, Mass diff -0.001 (0 ppm), Formula C13H8N", "179.06082": "Theoretical m/z 179.060923, Mass diff 0 (0 ppm), Formula C12H7N2", "180.08119": "Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N", "181.07629": "Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2", "182.08427": "Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-4H]+, Rule of HR False", "182.09682": "Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N", "183.09206": "Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-3H]+, Rule of HR True", "184.08746": "Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True", "184.09952": "Theoretical m/z 184.099493, Mass diff 0 (0.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-2H]+, Rule of HR False", "190.06572": "Theoretical m/z 190.065674, Mass diff -0.001 (0 ppm), Formula C14H8N", "191.06046": "Theoretical m/z 191.060923, Mass diff 0 (0 ppm), Formula C13H7N2", "193.07642": "Theoretical m/z 193.076018, Mass diff 0 (2.08 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-5H]+, Rule of HR True", "194.0717": "Theoretical m/z 194.071277, Mass diff 0 (2.18 ppm), SMILES C#CC1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C12H9N3-H]+, Rule of HR True", "195.09225": "Theoretical m/z 195.091668, Mass diff 0.001 (2.98 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-3H]+, Rule of HR True", "197.10789": "Theoretical m/z 197.107319, Mass diff 0.001 (2.9 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-H]+, Rule of HR True", "205.07669": "Theoretical m/z 205.076573, Mass diff -0.001 (0 ppm), Formula C14H9N2", "207.0918": "Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2", "208.08714": "Theoretical m/z 208.086918, Mass diff 0 (1.07 ppm), SMILES C(#CC)C1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C13H11N3-H]+, Rule of HR True", "222.10307": "Theoretical m/z 222.103122, Mass diff 0 (0 ppm), Formula C14H12N3", "224.119": "Theoretical m/z 224.118223, Mass diff 0.001 (3.47 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)NC=2C=CC=CC2, Annotation [C14H13N3+H]+, Rule of HR True"}, "num_peaks": "102", "compound_name": "Mepanipyrim", "retention_time": 6.936112, "precursor_mz": 224.1185, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 517274.0], [90.03403, 2492239.0], [91.04182, 279822.0], [91.05441, 689902.0], [92.0498, 1156467.0], [93.0575, 1581720.0], [94.04169, 907699.0], [94.06544, 4247548.0], [95.04928, 7648441.0], [96.04461, 836099.0], [104.04984, 9863130.0], [105.04505, 4799141.0], [105.05748, 280682.0], [106.05285, 481449.0], [106.06546, 21345988.0], [107.06065, 1636304.0], [107.07314, 792818.0], [115.05464, 3041902.0], [116.0497, 1214108.0], [117.0574, 623912.0], [118.05279, 352181.0], [118.06553, 2089902.0], [119.06059, 6016274.0], [121.07632, 4716914.0], [122.06017, 546355.0], [124.07606, 570495.0], [128.04958, 351035.0], [128.06239, 268794.0], [129.04503, 342815.0], [129.05762, 223642.0], [129.07021, 809903.0], [130.04021, 505143.0], [130.05293, 226615.0], [130.06528, 631733.0], [131.06062, 6745162.0], [132.06825, 1922003.0], [139.05466, 759207.0], [139.08679, 888214.0], [140.0497, 2660486.0], [141.05769, 432867.0], [142.06525, 4535240.0], [143.06068, 6551342.0], [143.07307, 827696.0], [146.06033, 239932.0], [146.0717, 582762.0], [147.07945, 1981982.0], [149.07127, 472905.0], [152.06248, 907036.0], [153.06992, 747588.0], [154.06532, 634466.0], [155.06065, 477098.0], [156.06825, 343240.0], [156.08081, 938982.0], [157.0762, 689823.0], [157.08888, 215289.0], [158.08434, 241364.0], [159.09198, 967686.0], [160.07613, 1334605.0], [165.05745, 274138.0], [166.06538, 1659086.0], [167.06058, 783829.0], [167.07332, 1978108.0], [168.06824, 5290008.0], [168.08109, 220063.0], [169.06438, 286507.0], [169.07619, 592750.0], [170.0968, 225887.0], [178.06569, 490619.0], [179.06082, 272597.0], [179.07304, 1573880.0], [180.08119, 4503916.0], [181.07629, 4276790.0], [181.08871, 558180.0], [182.08427, 8178091.0], [182.09682, 299282.0], [183.07944, 1118528.0], [183.09206, 3652070.0], [184.08746, 3084619.0], [184.09952, 366883.0], [185.0714, 378043.0], [190.06572, 671329.0], [191.06046, 256444.0], [191.07323, 287427.0], [192.06876, 5238670.0], [193.07642, 340761.0], [194.0717, 335171.0], [194.08405, 455850.0], [195.09225, 1664615.0], [196.0995, 1003846.0], [197.09528, 319437.0], [197.10789, 734438.0], [205.07669, 7605397.0], [206.08452, 12079029.0], [207.0798, 627312.0], [207.0918, 5892684.0], [208.08714, 6327165.0], [208.09923, 895713.0], [209.09537, 7619410.0], [221.09558, 532629.0], [222.10307, 5281894.0], [223.11121, 2054946.0], [224.119, 13923746.0]]}, {"scannumber": "1471", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C7H14N4O3", "inchikey": "YKBZOVFACRVRJN-ZCFIWIBFSA-N", "smiles": "CN=C(NN(=O)=O)NCC1COCC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"100.0872": "Theoretical m/z 100.086925, Mass diff 0 (2.75 ppm), SMILES N(=C(N)NCC)C, Annotation [C4H11N3-H]+, Rule of HR True", "112.08705": "Theoretical m/z 112.086923, Mass diff 0 (1.13 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-3H]+, Rule of HR True", "114.10273": "Theoretical m/z 114.102573, Mass diff 0 (1.38 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-H]+, Rule of HR True", "128.11842": "Theoretical m/z 128.118229, Mass diff 0 (1.49 ppm), SMILES N(=C(N)NCCCC)C, Annotation [C6H15N3-H]+, Rule of HR True", "203.11415": "Theoretical m/z 203.113859, Mass diff 0 (1.43 ppm), SMILES O=N(=O)NC(=NC)NCC1COCC1, Annotation [C7H14N4O3+H]+, Rule of HR True"}, "num_peaks": "13", "compound_name": "Dinotefuran", "retention_time": 1.502809, "precursor_mz": 203.1141, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[87.07939, 212770.0], [100.0872, 147065.0], [101.09495, 14292.0], [112.08705, 103076.0], [113.09509, 522233.0], [114.10273, 536607.0], [127.11057, 50518.0], [128.11842, 69200.0], [129.08989, 1106553.0], [129.12611, 128089.0], [157.12112, 345152.0], [173.11627, 46987.0], [203.11415, 399504.0]]}, {"scannumber": "8648", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C24H16N4O2F6", "inchikey": "MIFOMMKAVSCNKQ-UHFFFAOYSA-N", "smiles": "N#Cc1ccc(cc1)CC(=NN=C(Nc1ccc(cc1)OC(F)(F)F)O)c1cccc(c1)C(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "110.06045": "Theoretical m/z 110.060041, Mass diff 0 (3.71 ppm), SMILES OC1=CC=C(N)C=C1, Annotation [C6H7NO+H]+, Rule of HR True", "116.0497": "Theoretical m/z 116.049472, Mass diff 0 (1.96 ppm), SMILES N#CC1=CC=C(C=C1)C, Annotation [C8H7N-H]+, Rule of HR True", "128.04958": "Theoretical m/z 128.049478, Mass diff 0 (0.8 ppm), SMILES N#CC1=CC=C(C=C1)CC, Annotation [C9H9N-3H]+, Rule of HR True", "159.04192": "Theoretical m/z 159.041614, Mass diff 0 (1.92 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C, Annotation [C8H7F3-H]+, Rule of HR True", "171.04201": "Theoretical m/z 171.04162, Mass diff 0 (2.28 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)CC, Annotation [C9H9F3-3H]+, Rule of HR True", "174.05289": "Theoretical m/z 174.052504, Mass diff 0 (2.22 ppm), SMILES FC(F)(F)C=1C=CC=C(C=N)C1, Annotation [C8H6F3N+H]+, Rule of HR True", "176.03242": "Theoretical m/z 176.031772, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO-H]+, Rule of HR True", "177.04025": "Theoretical m/z 177.039597, Mass diff 0.001 (3.69 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO]+, Rule of HR False", "178.04784": "Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True", "190.065": "Theoretical m/z 190.065515, Mass diff 0 (0 ppm), Formula C6H9F5N", "191.07323": "Theoretical m/z 191.073299, Mass diff 0 (0 ppm), Formula C9H8FN4", "204.02695": "Theoretical m/z 204.027238, Mass diff 0 (0 ppm), Formula C8H5F3NO2", "219.09236": "Theoretical m/z 219.091678, Mass diff 0.001 (3.11 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C=2C=CC=CC2, Annotation [C15H12N2-H]+, Rule of HR True", "220.05638": "Theoretical m/z 220.057395, Mass diff 0 (0 ppm), Formula C12H8F2NO", "221.05324": "Theoretical m/z 221.053236, Mass diff 0 (0.02 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NC(=N)O, Annotation [C8H7F3N2O2+H]+, Rule of HR True", "233.05731": "Theoretical m/z 233.05781, Mass diff 0 (0 ppm), Formula C14H8F3", "238.06659": "Theoretical m/z 238.066817, Mass diff 0 (0 ppm), Formula C15H9FNO", "240.06252": "Theoretical m/z 240.063624, Mass diff 0.001 (0 ppm), Formula C12H9F3NO", "245.07082": "Theoretical m/z 245.071329, Mass diff 0 (0 ppm), Formula C8H10F5N2O", "247.06392": "Theoretical m/z 247.063129, Mass diff -0.001 (0 ppm), Formula C11H8FN4O2", "247.06705": "Theoretical m/z 247.067151, Mass diff 0 (0 ppm), Formula C16H8FN2", "260.0687": "Theoretical m/z 260.06817, Mass diff 0.001 (2.04 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)CC=2C=CC=CC2, Annotation [C15H12F3N-3H]+, Rule of HR True", "267.07318": "Theoretical m/z 267.072839, Mass diff 0 (1.28 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)F, Annotation [C16H12F2N2-3H]+, Rule of HR True", "273.06406": "Theoretical m/z 273.065101, Mass diff 0 (0 ppm), Formula C12H9F4N2O", "273.07617": "Theoretical m/z 273.077086, Mass diff 0.001 (3.36 ppm), SMILES N#CC1=CC=C(C=C1)CC=NN=CNC2=CC=C(O)C=C2, Annotation [C16H14N4O-5H]+, Rule of HR True", "287.07932": "Theoretical m/z 287.079059, Mass diff 0 (0.91 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)(F)F, Annotation [C16H11F3N2-H]+, Rule of HR True", "330.08609": "Theoretical m/z 330.084888, Mass diff 0.001 (3.64 ppm), SMILES N#CC1=CC=C(C=C1)CC(=NN=CO)C2=CC=CC(=C2)C(F)(F)F, Annotation [C17H12F3N3O-H]+, Rule of HR True"}, "num_peaks": "33", "compound_name": "Metaflumizone", "retention_time": 7.19479, "precursor_mz": 507.1251, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 112603.0], [92.0498, 159120.0], [93.0575, 96261.0], [110.06045, 137716.0], [116.0497, 2188022.0], [128.04958, 82526.0], [159.04192, 72170.0], [171.04201, 111513.0], [174.05289, 67561.0], [176.03242, 127986.0], [177.04025, 145377.0], [178.04784, 4081576.0], [190.065, 44917.0], [191.07323, 105042.0], [204.02695, 55744.0], [218.08452, 1276107.0], [219.09236, 53088.0], [220.05638, 42611.0], [221.05324, 329863.0], [233.05731, 59799.0], [238.06659, 64784.0], [240.06252, 447032.0], [245.07082, 222043.0], [247.06392, 273902.0], [247.06705, 1414469.0], [260.0687, 348712.0], [267.07318, 2569566.0], [273.06406, 84541.0], [273.07617, 78440.0], [286.07156, 143270.0], [287.07932, 2154516.0], [288.0871, 575359.0], [330.08609, 207585.0]]}, {"scannumber": "3592", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H21NO4", "inchikey": "ZQEIXNIJLIKNTD-LBPRGKRZSA-N", "smiles": "COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "105.06991": "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True", "117.0574": "Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-4H]+, Rule of HR False", "118.06519": "Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-3H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.081": "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True", "121.08883": "Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False", "130.06528": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "131.0731": "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "133.08878": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "134.09659": "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N", "144.08099": "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N", "145.08881": "Theoretical m/z 145.088604, Mass diff 0 (1.42 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-4H]+, Rule of HR False", "146.09682": "Theoretical m/z 146.096429, Mass diff 0 (2.68 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True", "148.11217": "Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True", "150.09151": "Theoretical m/z 150.091337, Mass diff 0 (1.15 ppm), SMILES O=CNC=1C(=CC=CC1C)C, Annotation [C9H11NO+H]+, Rule of HR True", "158.0966": "Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N", "160.11201": "Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N", "162.12798": "Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N", "164.10716": "Theoretical m/z 164.106993, Mass diff 0 (1.02 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO+H]+, Rule of HR True", "192.13879": "Theoretical m/z 192.138288, Mass diff 0 (2.61 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)C, Annotation [C12H17NO+H]+, Rule of HR True", "220.13348": "Theoretical m/z 220.133213, Mass diff 0 (1.21 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)COC, Annotation [C13H19NO2-H]+, Rule of HR True"}, "num_peaks": "24", "compound_name": "Metalaxyl", "retention_time": 5.550616, "precursor_mz": 280.1547, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 81742.0], [105.06991, 446715.0], [117.0574, 85397.0], [118.06519, 181419.0], [119.0857, 203031.0], [120.081, 86040.0], [121.08883, 168662.0], [130.06528, 459915.0], [131.0731, 294735.0], [132.08089, 1629425.0], [133.08878, 1053467.0], [134.09659, 2186175.0], [144.08099, 390383.0], [145.08881, 2412390.0], [146.09682, 729220.0], [147.10434, 123350.0], [148.11217, 2255058.0], [150.09151, 223495.0], [158.0966, 105904.0], [160.11201, 8036024.0], [162.12798, 1800051.0], [164.10716, 139534.0], [192.13879, 614235.0], [220.13348, 136200.0]]}, {"scannumber": "4181", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H17N4Cl", "inchikey": "HZJKXKUJVSEEFU-HNNXBMFYSA-N", "smiles": "CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03882": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "115.05431": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06212": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "125.01533": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "128.04958": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", "130.06528": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "149.01559": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "150.0106": "Theoretical m/z 150.010502, Mass diff 0 (0.66 ppm), SMILES N#CCC1=CC=C(Cl)C=C1, Annotation [C8H6ClN-H]+, Rule of HR True", "151.03107": "Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl", "153.06992": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "164.02652": "Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN-H]+, Rule of HR True", "166.04185": "Theoretical m/z 166.041807, Mass diff 0 (0.26 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN+H]+, Rule of HR True", "175.03131": "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl", "178.04208": "Theoretical m/z 178.041797, Mass diff 0 (1.59 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)(C)C, Annotation [C10H10ClN-H]+, Rule of HR True"}, "num_peaks": "18", "compound_name": "Myclobutanil", "retention_time": 6.259462, "precursor_mz": 289.1221, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 46919.0], [98.99973, 29039.0], [115.05431, 84807.0], [116.06212, 93918.0], [125.01308, 47666.0], [125.01533, 2894088.0], [128.04958, 45144.0], [130.06528, 66651.0], [137.01562, 42490.0], [149.01559, 47429.0], [150.0106, 90969.0], [151.03107, 531808.0], [153.06992, 32172.0], [164.02652, 222253.0], [166.04185, 38601.0], [168.09337, 31175.0], [175.03131, 41390.0], [178.04208, 93247.0]]}, {"scannumber": "3029", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H18N2O4", "inchikey": "UWVQIROCRJWDKL-UHFFFAOYSA-N", "smiles": "COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"102.05517": "Theoretical m/z 102.055503, Mass diff 0 (0 ppm), Formula C4H8NO2", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "133.08878": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "160.07613": "Theoretical m/z 160.075693, Mass diff 0 (2.73 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO-3H]+, Rule of HR True", "192.10234": "Theoretical m/z 192.101902, Mass diff 0 (2.28 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)COC, Annotation [C11H15NO2-H]+, Rule of HR True", "219.11325": "Theoretical m/z 219.112802, Mass diff 0 (2.05 ppm), SMILES O=C(N(NC)C=1C(=CC=CC1C)C)COC, Annotation [C12H18N2O2-3H]+, Rule of HR True", "279.13367": "Theoretical m/z 279.133924, Mass diff 0 (0.91 ppm), SMILES O=C1OCCN1N(C(=O)COC)C=2C(=CC=CC2C)C, Annotation [C14H18N2O4+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Oxadixyl", "retention_time": 4.402048, "precursor_mz": 279.1344, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[102.05517, 448694.0], [132.08089, 139055.0], [133.08878, 111093.0], [160.07613, 49235.0], [192.10234, 94587.0], [219.11325, 4470994.0], [279.13367, 216370.0]]}, {"scannumber": "7968", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H16N3O2Cl3", "inchikey": "TVLSRXXIMLFWEO-UHFFFAOYSA-N", "smiles": "CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"265.95453": "Theoretical m/z 265.953693, Mass diff 0.001 (3.15 ppm), SMILES O=CNCCOC=1C(Cl)=CC(Cl)=CC1Cl, Annotation [C9H8Cl3NO2-H]+, Rule of HR True", "308.00125": "Theoretical m/z 308.000629, Mass diff 0.001 (2.02 ppm), SMILES O=CN(CCOC=1C(Cl)=CC(Cl)=CC1Cl)CCC, Annotation [C12H14Cl3NO2-H]+, Rule of HR True", "376.03964": "Theoretical m/z 376.038099, Mass diff 0.002 (4.1 ppm), SMILES O=C(N1C=NC=C1)N(CCOC=2C(Cl)=CC(Cl)=CC2Cl)CCC, Annotation [C15H16Cl3N3O2+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Prochloraz", "retention_time": 7.089308, "precursor_mz": 376.0388, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[265.95453, 2776909.0], [308.00125, 53942956.0], [376.03964, 3704219.0]]}, {"scannumber": "2214", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "ISEUFVQQFVOBCY-UHFFFAOYSA-N", "smiles": "COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3", "97.03974": "Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True", "114.06643": "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True"}, "num_peaks": "16", "compound_name": "Prometon_1", "retention_time": 3.185351, "precursor_mz": 226.1667, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 254026.0], [85.07622, 1248785.0], [86.03511, 7693232.0], [96.05572, 2045746.0], [97.03974, 2776563.0], [99.06665, 1175450.0], [100.05066, 9824308.0], [110.04619, 496522.0], [110.0716, 223643.0], [114.06643, 4195590.0], [128.08185, 3094754.0], [138.07761, 783556.0], [142.07253, 19868644.0], [168.0881, 278497.0], [170.10394, 12296676.0], [184.11964, 1858746.0]]}, {"scannumber": "2376", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "ISEUFVQQFVOBCY-UHFFFAOYSA-N", "smiles": "COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3", "97.03974": "Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True", "113.0825": "Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4", "114.06643": "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True", "125.0461": "Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1NC(=NCN1)OC, Annotation [C4H8N4O-3H]+, Rule of HR True", "127.09787": "Theoretical m/z 127.097828, Mass diff 0 (0.33 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-H]+, Rule of HR True", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True", "153.07755": "Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True", "226.16615": "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NC(C)C)NC(=NC(C)C)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Prometon_2", "retention_time": 3.288845, "precursor_mz": 226.1663, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 203704.0], [85.07622, 1795800.0], [86.03511, 4360152.0], [96.05572, 3992152.0], [97.03974, 3296917.0], [99.06665, 489124.0], [100.05066, 11922340.0], [110.04619, 311190.0], [110.0716, 143123.0], [113.0825, 152844.0], [114.06643, 5615716.0], [125.0461, 170765.0], [127.09787, 169642.0], [128.08185, 4145137.0], [129.0112, 167032.0], [138.07761, 953215.0], [142.07253, 8482599.0], [153.07755, 208846.0], [168.0881, 343548.0], [170.10394, 12923365.0], [184.11964, 137608.0], [226.16615, 243943.0]]}, {"scannumber": "1328", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H11N5O", "inchikey": "QHMTXANCGGJZRX-UHFFFAOYSA-N", "smiles": "CC1=NN=C(N(C1)N=Cc1cccnc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"96.04461": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "105.04506": "Theoretical m/z 105.044727, Mass diff 0 (3.17 ppm), SMILES N=CC=1C=NC=CC1, Annotation [C6H6N2-H]+, Rule of HR True"}, "num_peaks": "2", "compound_name": "Pymetrozine", "retention_time": 1.373368, "precursor_mz": 218.1044, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[96.04461, 383408.0], [105.04506, 15166273.0]]}, {"scannumber": "3243", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H15NO2", "inchikey": "YPCALTGLHFLNGA-UHFFFAOYSA-N", "smiles": "OC(=Nc1ccccc1)C1=C(C)OCCC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"95.04928": "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1C=C(C)CCC1, Annotation [C6H10O-3H]+, Rule of HR True", "97.02871": "Theoretical m/z 97.028403, Mass diff 0 (3.16 ppm), SMILES OCC=C(OC)C, Annotation [C5H10O2-5H]+, Rule of HR True", "97.06489": "Theoretical m/z 97.064792, Mass diff 0 (1.01 ppm), SMILES O1C(=CCCC1)C, Annotation [C6H10O-H]+, Rule of HR True", "107.04936": "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O", "125.05998": "Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2"}, "num_peaks": "8", "compound_name": "Pyracarbolid", "retention_time": 4.72542, "precursor_mz": 218.1182, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.04956, 222486.0], [95.04928, 559755.0], [97.02871, 2882447.0], [97.06489, 514552.0], [105.04477, 279492.0], [107.04936, 2653095.0], [115.03907, 949155.0], [125.05998, 14590636.0]]}, {"scannumber": "3684", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H13N3", "inchikey": "ZLIBICFPKPWGIZ-UHFFFAOYSA-N", "smiles": "Cc1cc(C)nc(n1)Nc1ccccc1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "105.04505": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "107.06065": "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True", "115.05464": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.0497": "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N", "117.0574": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "118.05279": "Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-2H]+, Rule of HR False", "118.06519": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "119.06059": "Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-H]+, Rule of HR True", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.06062": "Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "139.05466": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "140.0497": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.05769": "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N", "142.06525": "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N", "143.06068": "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True", "143.07307": "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N", "154.06532": "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N", "155.06065": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "156.06825": "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False", "156.08081": "Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N", "158.08434": "Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False", "158.0966": "Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N", "159.09198": "Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True", "166.06538": "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N", "168.06824": "Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False", "173.10771": "Theoretical m/z 173.107319, Mass diff 0 (2.26 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-H]+, Rule of HR True", "181.07629": "Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2", "182.08427": "Theoretical m/z 182.084398, Mass diff 0 (0 ppm), Formula C12H10N2", "183.09206": "Theoretical m/z 183.092223, Mass diff 0 (0 ppm), Formula C12H11N2", "184.08679": "Theoretical m/z 184.086918, Mass diff 0 (0.69 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True", "198.10313": "Theoretical m/z 198.103122, Mass diff -0.001 (0 ppm), Formula C12H12N3", "200.11862": "Theoretical m/z 200.118223, Mass diff 0 (1.98 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3+H]+, Rule of HR True"}, "num_peaks": "43", "compound_name": "Pyrimethanil", "retention_time": 5.598423, "precursor_mz": 200.1186, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 269141.0], [92.0498, 1006183.0], [93.0575, 798806.0], [95.04928, 864623.0], [105.04505, 538940.0], [107.06065, 6806452.0], [115.05464, 651194.0], [116.0497, 189558.0], [117.0574, 297627.0], [118.05279, 470418.0], [118.06519, 941436.0], [119.06059, 1862863.0], [125.07124, 2658422.0], [129.07021, 373721.0], [131.06062, 510426.0], [132.08089, 163131.0], [139.05466, 180641.0], [140.0497, 332716.0], [141.05769, 348146.0], [142.06525, 1271766.0], [143.06068, 2584610.0], [143.07307, 643411.0], [154.06532, 150404.0], [155.06065, 150810.0], [156.06825, 358067.0], [156.08081, 843618.0], [158.08434, 235445.0], [158.0966, 250403.0], [159.09198, 1057014.0], [166.06538, 692025.0], [167.07332, 885398.0], [168.06824, 6869380.0], [173.10771, 334158.0], [173.50755, 193551.0], [181.07629, 2021052.0], [182.08163, 471666.0], [182.08427, 7602030.0], [183.09206, 8147444.0], [184.08679, 232595.0], [185.09505, 609372.0], [198.10313, 499158.0], [199.11044, 154902.0], [200.11862, 13352280.0]]}, {"scannumber": "10159", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H19NO3", "inchikey": "NHDHVHZZCFYRSB-INIZCTEOSA-N", "smiles": "CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05465": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "95.04953": "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "96.04461": "Theoretical m/z 96.044393, Mass diff 0 (2.25 ppm), SMILES OC1=NC=CC=C1, Annotation [C5H5NO+H]+, Rule of HR True", "105.0702": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05464": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.04944": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "128.06239": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "133.06531": "Theoretical m/z 133.064798, Mass diff 0.001 (3.85 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-3H]+, Rule of HR True", "134.07285": "Theoretical m/z 134.072623, Mass diff 0 (1.69 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-2H]+, Rule of HR False", "141.07028": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.07043": "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9", "157.06509": "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O", "181.06517": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "185.05991": "Theoretical m/z 185.059711, Mass diff 0 (1.07 ppm), SMILES OC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C12H10O2-H]+, Rule of HR True", "194.07315": "Theoretical m/z 194.073165, Mass diff -0.001 (0 ppm), Formula C14H10O", "199.07576": "Theoretical m/z 199.075351, Mass diff 0 (2.05 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(OC)C=C2, Annotation [C13H12O2-H]+, Rule of HR True"}, "num_peaks": "21", "compound_name": "Pyriproxyfen", "retention_time": 7.483148, "precursor_mz": 322.1441, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05465, 1995486.0], [95.04953, 2794273.0], [96.04461, 57722984.0], [105.04505, 1487815.0], [105.0702, 2138528.0], [115.05464, 2166874.0], [119.04944, 13154060.0], [128.06239, 2789226.0], [129.07021, 18069414.0], [133.06531, 2250340.0], [134.07285, 5007071.0], [141.07028, 4802710.0], [153.07043, 578116.0], [155.06065, 601649.0], [157.06509, 3489445.0], [170.07298, 834102.0], [181.06517, 682957.0], [185.05991, 13867037.0], [186.06801, 602621.0], [194.07315, 653455.0], [199.07576, 804230.0]]}, {"scannumber": "5448", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H19NO2", "inchikey": "BCTQJXQXJVLSIG-UHFFFAOYSA-N", "smiles": "CC(Oc1cccc(c1)N=C(c1ccccc1C)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05465": "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "107.04936": "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O-H]+, Rule of HR True", "108.0449": "Theoretical m/z 108.044391, Mass diff 0.001 (4.71 ppm), SMILES OC1=CC=CC(N)=C1, Annotation [C6H7NO-H]+, Rule of HR True", "109.0651": "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O+H]+, Rule of HR True", "111.04436": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "119.04979": "Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O", "136.03949": "Theoretical m/z 136.03931, Mass diff 0 (1.32 ppm), SMILES OC=NC=1C=CC=C(O)C1, Annotation [C7H7NO2-H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Mepronil", "retention_time": 6.63015, "precursor_mz": 270.1492, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05465, 4818532.0], [107.04936, 268915.0], [108.0449, 232011.0], [109.0651, 1528311.0], [111.04436, 177960.0], [119.04979, 16405699.0], [119.0592, 353581.0], [136.03949, 166339.0]]}, {"scannumber": "3190", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H35NO2", "inchikey": "PUYXTUJWRLOUCW-PQUAAJSLSA-N", "smiles": "CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"100.11219": "Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True", "102.09142": "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True", "126.12786": "Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True", "144.13857": "Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Spiroxamine_2", "retention_time": 4.628222, "precursor_mz": 298.2747, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[100.11219, 10585697.0], [102.09142, 415934.0], [126.12786, 286929.0], [144.13857, 10367585.0]]}, {"scannumber": "8797", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H24N3OCl", "inchikey": "ZZYSLNWGKKDOML-UHFFFAOYSA-N", "smiles": "CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"90.01088": "Theoretical m/z 90.010502, Mass diff 0 (4.2 ppm), SMILES ClC=CNC, Annotation [C3H6ClN-H]+, Rule of HR True", "91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "105.0702": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08593": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "117.02172": "Theoretical m/z 117.021398, Mass diff 0 (2.75 ppm), SMILES ClC=1C=NN(C1)C, Annotation [C4H5ClN2+H]+, Rule of HR True", "117.06997": "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True", "130.02946": "Theoretical m/z 130.029221, Mass diff 0 (1.84 ppm), SMILES ClC1=CNN=C1CC, Annotation [C5H7ClN2]+, Rule of HR False", "131.08559": "Theoretical m/z 131.085519, Mass diff 0 (0.54 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True", "132.09351": "Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False", "145.05318": "Theoretical m/z 145.052702, Mass diff 0 (3.3 ppm), SMILES ClC1=CN(N=C1CC)C, Annotation [C6H9ClN2+H]+, Rule of HR True", "145.10149": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "147.11679": "Theoretical m/z 147.116825, Mass diff 0 (0.24 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True", "171.03239": "Theoretical m/z 171.031971, Mass diff 0 (2.45 ppm), SMILES O=CC1=C(Cl)C(=NN1C)CC, Annotation [C7H9ClN2O-H]+, Rule of HR True", "188.05853": "Theoretical m/z 188.058515, Mass diff 0 (0.08 ppm), SMILES O=C(N)C1=C(Cl)C(=NN1C)CC, Annotation [C7H10ClN3O+H]+, Rule of HR True", "200.05861": "Theoretical m/z 200.058521, Mass diff 0 (0.45 ppm), SMILES O=C(NC)C1=C(Cl)C(=NN1C)CC, Annotation [C8H12ClN3O-H]+, Rule of HR True", "334.16821": "Theoretical m/z 334.168074, Mass diff 0 (0.41 ppm), SMILES O=C(NCC1=CC=C(C=C1)C(C)(C)C)C2=C(Cl)C(=NN2C)CC, Annotation [C18H24ClN3O+H]+, Rule of HR True"}, "num_peaks": "17", "compound_name": "Tebufenpyrad", "retention_time": 7.223254, "precursor_mz": 334.1692, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.01088, 682936.0], [91.05441, 694638.0], [105.0702, 2926113.0], [107.08593, 482744.0], [117.02172, 17275010.0], [117.06997, 1213127.0], [119.0857, 4335492.0], [130.02946, 271510.0], [131.08559, 179894.0], [132.09351, 4494128.0], [145.05318, 15327344.0], [145.10149, 224176.0], [147.11679, 8812113.0], [171.03239, 1499108.0], [188.05853, 456215.0], [200.05861, 396435.0], [334.16821, 933979.0]]}, {"scannumber": "2214", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "BCQMBFHBDZVHKU-UHFFFAOYSA-N", "smiles": "CCN=c1nc([nH]c(n1)OC)NC(C)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True", "97.03974": "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "114.06643": "Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True"}, "num_peaks": "16", "compound_name": "Terbumeton_1", "retention_time": 3.185351, "precursor_mz": 226.1667, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 254026.0], [85.07622, 1248785.0], [86.03511, 7693232.0], [96.05572, 2045746.0], [97.03974, 2776563.0], [99.06665, 1175450.0], [100.05066, 9824308.0], [110.04619, 496522.0], [110.0716, 223643.0], [114.06643, 4195590.0], [128.08185, 3094754.0], [138.07761, 783556.0], [142.07253, 19868644.0], [168.0881, 278497.0], [170.10394, 12296676.0], [184.11964, 1858746.0]]}, {"scannumber": "2376", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "BCQMBFHBDZVHKU-UHFFFAOYSA-N", "smiles": "CCN=c1nc([nH]c(n1)OC)NC(C)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True", "97.03974": "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "113.0825": "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True", "114.06643": "Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True", "125.0461": "Theoretical m/z 125.045787, Mass diff 0 (2.5 ppm), SMILES N=C1N=CNC(=N1)OC, Annotation [C4H6N4O-H]+, Rule of HR True", "127.09787": "Theoretical m/z 127.098371, Mass diff 0 (0 ppm), Formula C5H11N4", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True", "153.07755": "Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES N1=CNC(=NC1=NCC)OC, Annotation [C6H10N4O-H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True", "226.16615": "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(N=C(NC1OC)NC(C)(C)C)=NCC, Annotation [C10H19N5O+H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Terbumeton_2", "retention_time": 3.288845, "precursor_mz": 226.1663, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 203704.0], [85.07622, 1795800.0], [86.03511, 4360152.0], [96.05572, 3992152.0], [97.03974, 3296917.0], [99.06665, 489124.0], [100.05066, 11922340.0], [110.04619, 311190.0], [110.0716, 143123.0], [113.0825, 152844.0], [114.06643, 5615716.0], [125.0461, 170765.0], [127.09787, 169642.0], [128.08185, 4145137.0], [129.0112, 167032.0], [138.07761, 953215.0], [142.07253, 8482599.0], [153.07755, 208846.0], [168.0881, 343548.0], [170.10394, 12923365.0], [184.11964, 137608.0], [226.16615, 243943.0]]}, {"scannumber": "4753", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H16N3O2Cl", "inchikey": "WURBVZBTWMNKQT-ZDUSSCGKSA-N", "smiles": "O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.03366": "Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True", "94.04145": "Theoretical m/z 94.041314, Mass diff 0 (1.45 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False", "95.04928": "Theoretical m/z 95.049139, Mass diff 0 (1.48 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "103.03109": "Theoretical m/z 103.031453, Mass diff 0 (0 ppm), Formula C5H8Cl", "105.04505": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "107.04936": "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O", "109.0651": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "110.03504": "Theoretical m/z 110.034885, Mass diff 0 (1.41 ppm), SMILES O=CCN1N=CN=C1, Annotation [C4H5N3O-H]+, Rule of HR True", "110.99978": "Theoretical m/z 110.999607, Mass diff 0 (1.56 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl-H]+, Rule of HR True", "111.04436": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "113.0154": "Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "119.04944": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "119.06059": "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2", "120.05734": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "121.03985": "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O", "125.01533": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "126.99488": "Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True", "127.03099": "Theoretical m/z 127.031453, Mass diff 0 (0 ppm), Formula C7H8Cl", "129.01041": "Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True", "133.10155": "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "139.00583": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "141.0105": "Theoretical m/z 141.010166, Mass diff 0 (2.37 ppm), SMILES ClC1=CC=C(OC)C=C1, Annotation [C7H7ClO-H]+, Rule of HR True", "146.07265": "Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O", "147.08089": "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O", "155.02592": "Theoretical m/z 155.026368, Mass diff 0 (0 ppm), Formula C8H8ClO", "159.02092": "Theoretical m/z 159.021282, Mass diff 0 (0 ppm), Formula C7H8ClO2", "161.09631": "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O", "175.07544": "Theoretical m/z 175.075905, Mass diff 0 (0 ppm), Formula C11H11O2", "190.09877": "Theoretical m/z 190.098837, Mass diff 0 (0.35 ppm), SMILES O=C(COC=1C=CC=CC1)C(C)(C)C, Annotation [C12H16O2-2H]+, Rule of HR False", "197.073": "Theoretical m/z 197.073318, Mass diff 0 (0 ppm), Formula C11H14ClO"}, "num_peaks": "34", "compound_name": "Triadimefon", "retention_time": 6.495691, "precursor_mz": 294.101, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 220380.0], [93.03366, 110759.0], [94.04145, 226678.0], [95.04928, 293143.0], [98.99973, 2161492.0], [103.03109, 47635.0], [105.04505, 158971.0], [107.04936, 77343.0], [109.0651, 56624.0], [110.03504, 91263.0], [110.99978, 78358.0], [111.04436, 239293.0], [113.0154, 1133437.0], [119.04944, 129126.0], [119.06059, 60561.0], [120.05734, 170448.0], [121.03985, 123630.0], [125.01533, 88037.0], [126.99488, 4331208.0], [127.03099, 234800.0], [129.01041, 2984985.0], [133.10155, 53571.0], [137.01562, 52817.0], [139.00583, 1903109.0], [141.0105, 4051184.0], [146.07265, 75724.0], [147.08089, 154110.0], [155.02592, 1609516.0], [159.02092, 270169.0], [161.09631, 105167.0], [173.50877, 58953.0], [175.07544, 124355.0], [190.09877, 46793.0], [197.073, 124633.0]]}, {"scannumber": "8085", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H19N2O4F3", "inchikey": "ONCZDRURRATYFI-UHFFFAOYSA-N", "smiles": "CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03905": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05465": "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "105.07049": "Theoretical m/z 105.070425, Mass diff -0.001 (0 ppm), Formula C8H9", "116.05004": "Theoretical m/z 116.049478, Mass diff 0.001 (4.84 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-3H]+, Rule of HR True", "117.05774": "Theoretical m/z 117.057303, Mass diff 0 (3.73 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-2H]+, Rule of HR False", "118.06553": "Theoretical m/z 118.065128, Mass diff 0 (3.41 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-H]+, Rule of HR True", "119.04944": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "130.06567": "Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N", "131.07352": "Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N", "132.04504": "Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True", "132.08128": "Theoretical m/z 132.081324, Mass diff -0.001 (0 ppm), Formula C9H10N", "134.06033": "Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True", "145.02644": "Theoretical m/z 145.025959, Mass diff 0 (3.32 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True", "146.06033": "Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-3H]+, Rule of HR True", "147.06844": "Theoretical m/z 147.067862, Mass diff 0.001 (3.93 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-2H]+, Rule of HR False", "163.03706": "Theoretical m/z 163.037074, Mass diff -0.001 (0 ppm), Formula C7H6F3O", "173.03255": "Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2", "186.05302": "Theoretical m/z 186.052509, Mass diff 0.001 (2.75 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)C, Annotation [C9H8F3N-H]+, Rule of HR True", "206.08214": "Theoretical m/z 206.081165, Mass diff 0.001 (4.73 ppm), SMILES O=C(OC)C(=NOC)C=1C=CC=CC1C, Annotation [C11H13NO3-H]+, Rule of HR True"}, "num_peaks": "20", "compound_name": "Trifloxystrobin", "retention_time": 7.117416, "precursor_mz": 409.1378, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03905, 311273.0], [91.05465, 552137.0], [105.07049, 281496.0], [116.05004, 3644672.0], [117.05774, 1059431.0], [118.06553, 996646.0], [119.04944, 261371.0], [130.06567, 752094.0], [131.07352, 3968814.0], [132.04504, 549533.0], [132.08128, 1313192.0], [134.06033, 476020.0], [145.02644, 9201794.0], [146.06033, 1786913.0], [147.06844, 435652.0], [161.0475, 625467.0], [163.03706, 449951.0], [173.03255, 3885334.0], [186.05302, 16153518.0], [206.08214, 362046.0]]}, {"scannumber": "7511", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H16Cl3NO2", "inchikey": "SOUGWDPPRBKJEX-AWEZNQCLSA-N", "smiles": "CCC(C(=O)CCl)(N=C(c1cc(Cl)c(c(c1)Cl)C)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"122.99966": "Theoretical m/z 122.999605, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True", "158.97681": "Theoretical m/z 158.976276, Mass diff 0.001 (3.36 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2-H]+, Rule of HR True", "160.99211": "Theoretical m/z 160.991926, Mass diff 0 (1.14 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2+H]+, Rule of HR True", "176.98717": "Theoretical m/z 176.986845, Mass diff 0 (1.84 ppm), SMILES ClC=1C=C(Cl)C=C(C1)CO, Annotation [C7H6Cl2O+H]+, Rule of HR True", "186.97179": "Theoretical m/z 186.971745, Mass diff -0.001 (0 ppm), Formula C8H5Cl2O", "203.99802": "Theoretical m/z 203.99774, Mass diff 0 (1.37 ppm), SMILES ClC=1C=C(C=C(Cl)C1C)C(=N)O, Annotation [C8H7Cl2NO+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Zoxamide", "retention_time": 7.042906, "precursor_mz": 336.0327, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[122.99966, 189624.0], [158.97681, 2350836.0], [160.99211, 84080.0], [176.98717, 132424.0], [186.97179, 7551578.0], [186.98138, 1310863.0], [203.99802, 105210.0]]}, {"scannumber": "10658", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H8NOCl2F", "inchikey": "WRPIRSINYZBGPK-UHFFFAOYSA-N", "smiles": "Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"113.04024": "Theoretical m/z 113.039717, Mass diff 0.001 (4.63 ppm), SMILES FC1=CC=C(O)C=C1, Annotation [C6H5FO+H]+, Rule of HR True", "123.00003": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "133.05254": "Theoretical m/z 133.052764, Mass diff 0 (0 ppm), Formula C8H7NO", "150.01109": "Theoretical m/z 150.011052, Mass diff -0.001 (0 ppm), Formula C8H5ClN", "162.01112": "Theoretical m/z 162.010502, Mass diff 0.001 (3.82 ppm), SMILES ClC1=CC=C2C=CC=NC2=C1, Annotation [C9H6ClN-H]+, Rule of HR True", "168.02145": "Theoretical m/z 168.021617, Mass diff 0 (0 ppm), Formula C8H7ClNO", "183.97221": "Theoretical m/z 183.972079, Mass diff -0.001 (0 ppm), Formula C8H4Cl2N", "184.97952": "Theoretical m/z 184.979417, Mass diff -0.001 (0 ppm), Formula C11H2ClO", "196.98022": "Theoretical m/z 196.979356, Mass diff 0.001 (4.39 ppm), SMILES ClC1=CC(Cl)=C2C=CC=NC2=C1, Annotation [C9H5Cl2N]+, Rule of HR False", "210.0717": "Theoretical m/z 210.071903, Mass diff 0 (0 ppm), Formula C14H9FN", "213.98238": "Theoretical m/z 213.982099, Mass diff 0 (1.31 ppm), SMILES ClC=1C=C(Cl)C2=C(O)C=CN=C2C1, Annotation [C9H5Cl2NO+H]+, Rule of HR True", "217.02182": "Theoretical m/z 217.022031, Mass diff 0 (0 ppm), Formula C13H7ClF", "219.02536": "Theoretical m/z 219.024618, Mass diff -0.001 (0 ppm), Formula C15H4FO", "238.06659": "Theoretical m/z 238.066272, Mass diff 0 (1.33 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=CC=CC32)C=C1, Annotation [C15H10FNO-H]+, Rule of HR True", "244.03317": "Theoretical m/z 244.03293, Mass diff -0.001 (0 ppm), Formula C14H8ClFN", "254.03786": "Theoretical m/z 254.036716, Mass diff 0.001 (4.5 ppm), SMILES ClC=1C=CC=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H10ClNO-H]+, Rule of HR True", "272.02798": "Theoretical m/z 272.027301, Mass diff 0.001 (2.49 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=CC32)C=C1, Annotation [C15H9ClFNO-H]+, Rule of HR True", "280.00934": "Theoretical m/z 280.009608, Mass diff 0 (0 ppm), Formula C14H9Cl2FN", "287.99789": "Theoretical m/z 287.99776, Mass diff 0 (0.45 ppm), SMILES ClC=1C=C(Cl)C=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H9Cl2NO-H]+, Rule of HR True", "308.00415": "Theoretical m/z 308.003981, Mass diff 0 (0.55 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=C(Cl)C32)C=C1, Annotation [C15H8Cl2FNO+H]+, Rule of HR True"}, "num_peaks": "28", "compound_name": "Quinoxyfen", "retention_time": 7.693292, "precursor_mz": 308.0046, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[113.04024, 951160.0], [123.00003, 519051.0], [123.03591, 2234640.0], [133.05254, 505534.0], [150.01109, 1173838.0], [162.01112, 4388227.0], [168.02145, 1536952.0], [178.01723, 957090.0], [183.97221, 586345.0], [184.97952, 1042789.0], [196.98022, 34758736.0], [209.06372, 991608.0], [210.0717, 743797.0], [212.97452, 543051.0], [213.98238, 16892596.0], [217.02182, 350576.0], [219.02536, 368183.0], [225.03487, 908834.0], [237.05934, 2476225.0], [238.06659, 390133.0], [244.03317, 3467599.0], [245.04095, 5069296.0], [253.02917, 653474.0], [254.03786, 417640.0], [272.02798, 14312807.0], [280.00934, 1380984.0], [287.99789, 1053238.0], [308.00415, 16622164.0]]}, {"scannumber": "10564", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H22O6", "inchikey": "JUVIOZPCNVVQFO-NDXORKPFSA-N", "smiles": "COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "94.04169": "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False", "95.04953": "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "96.05724": "Theoretical m/z 96.057515, Mass diff 0 (0 ppm), Formula C6H8O", "103.05439": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.0702": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04936": "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True", "108.05726": "Theoretical m/z 108.056969, Mass diff 0 (2.69 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O]+, Rule of HR False", "109.0651": "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O+H]+, Rule of HR True", "115.05464": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "118.04178": "Theoretical m/z 118.041319, Mass diff 0 (3.9 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-2H]+, Rule of HR False", "119.04944": "Theoretical m/z 119.049144, Mass diff 0 (2.48 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.06523": "Theoretical m/z 121.064794, Mass diff 0 (3.6 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O+H]+, Rule of HR True", "122.03665": "Theoretical m/z 122.036231, Mass diff 0 (3.44 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-2H]+, Rule of HR False", "123.04434": "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-H]+, Rule of HR True", "124.05232": "Theoretical m/z 124.051881, Mass diff 0 (3.54 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2]+, Rule of HR False", "125.05998": "Theoretical m/z 125.059706, Mass diff 0 (2.19 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2+H]+, Rule of HR True", "128.06239": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.04935": "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O", "132.05725": "Theoretical m/z 132.057515, Mass diff 0 (0 ppm), Formula C9H8O", "133.02864": "Theoretical m/z 133.028411, Mass diff 0 (1.72 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-5H]+, Rule of HR True", "133.06488": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "135.04427": "Theoretical m/z 135.044061, Mass diff 0 (1.55 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-3H]+, Rule of HR True", "135.08092": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "136.05228": "Theoretical m/z 136.051886, Mass diff 0 (2.9 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-2H]+, Rule of HR False", "137.05997": "Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-H]+, Rule of HR True", "139.07579": "Theoretical m/z 139.075361, Mass diff 0 (3.08 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2+H]+, Rule of HR True", "141.07028": "Theoretical m/z 141.069869, Mass diff 0 (2.91 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-5H]+, Rule of HR True", "143.08594": "Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-3H]+, Rule of HR True", "145.0649": "Theoretical m/z 145.064792, Mass diff 0 (0.74 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O-H]+, Rule of HR True", "147.04451": "Theoretical m/z 147.044056, Mass diff 0 (3.09 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2-H]+, Rule of HR True", "147.08089": "Theoretical m/z 147.080442, Mass diff 0 (3.04 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O+H]+, Rule of HR True", "148.0522": "Theoretical m/z 148.051881, Mass diff 0 (2.16 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2]+, Rule of HR False", "149.02341": "Theoretical m/z 149.023315, Mass diff 0 (0.64 ppm), SMILES OC1=CC=C(OC)C=C1OC, Annotation [C8H10O3-5H]+, Rule of HR True", "149.06003": "Theoretical m/z 149.059706, Mass diff 0 (2.18 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2+H]+, Rule of HR True", "150.06783": "Theoretical m/z 150.06808, Mass diff 0 (0 ppm), Formula C9H10O2", "151.03905": "Theoretical m/z 151.038965, Mass diff 0 (0.57 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-3H]+, Rule of HR True", "151.07541": "Theoretical m/z 151.075905, Mass diff 0 (0 ppm), Formula C9H11O2", "152.04688": "Theoretical m/z 152.04679, Mass diff 0 (0.59 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-2H]+, Rule of HR False", "153.05467": "Theoretical m/z 153.054615, Mass diff 0 (0.36 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-H]+, Rule of HR True", "155.0705": "Theoretical m/z 155.070265, Mass diff 0 (1.52 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3+H]+, Rule of HR True", "155.08604": "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11", "157.06509": "Theoretical m/z 157.064798, Mass diff 0 (1.86 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O-3H]+, Rule of HR True", "157.10156": "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13", "159.0446": "Theoretical m/z 159.044061, Mass diff 0.001 (3.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-3H]+, Rule of HR True", "160.05222": "Theoretical m/z 160.051886, Mass diff 0 (2.09 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-2H]+, Rule of HR False", "161.02338": "Theoretical m/z 161.023324, Mass diff 0 (0.35 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-3H]+, Rule of HR True", "161.0601": "Theoretical m/z 161.059711, Mass diff 0 (2.41 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-H]+, Rule of HR True", "161.09631": "Theoretical m/z 161.096098, Mass diff 0 (1.32 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O+H]+, Rule of HR True", "162.0676": "Theoretical m/z 162.067536, Mass diff 0 (0.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2]+, Rule of HR False", "163.03929": "Theoretical m/z 163.038974, Mass diff 0 (1.94 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-H]+, Rule of HR True", "163.07561": "Theoretical m/z 163.075361, Mass diff 0 (1.53 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2+H]+, Rule of HR True", "164.04738": "Theoretical m/z 164.046795, Mass diff 0.001 (3.57 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-4H]+, Rule of HR False", "165.05518": "Theoretical m/z 165.05462, Mass diff 0.001 (3.39 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-3H]+, Rule of HR True", "165.09103": "Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES O(C1=CC=C2C(OCCC2)=C1)C, Annotation [C10H12O2+H]+, Rule of HR True", "167.03391": "Theoretical m/z 167.034434, Mass diff 0 (0 ppm), Formula C8H7O4", "167.07042": "Theoretical m/z 167.07027, Mass diff 0 (0.9 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-H]+, Rule of HR True", "169.06497": "Theoretical m/z 169.064788, Mass diff 0 (1.08 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-5H]+, Rule of HR True", "171.0444": "Theoretical m/z 171.044061, Mass diff 0 (1.98 ppm), SMILES O=CC1=CC=C2OC(C=C)CC2=C1, Annotation [C11H10O2-3H]+, Rule of HR True", "171.08104": "Theoretical m/z 171.080438, Mass diff 0.001 (3.52 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-3H]+, Rule of HR True", "173.06004": "Theoretical m/z 173.059701, Mass diff 0 (1.96 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-3H]+, Rule of HR True", "174.06767": "Theoretical m/z 174.067526, Mass diff 0 (0.83 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-2H]+, Rule of HR False", "175.03938": "Theoretical m/z 175.038975, Mass diff 0 (2.31 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-7H]+, Rule of HR True", "175.07544": "Theoretical m/z 175.075351, Mass diff 0 (0.51 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-H]+, Rule of HR True", "176.04684": "Theoretical m/z 176.046801, Mass diff 0 (0.22 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-6H]+, Rule of HR False", "177.05479": "Theoretical m/z 177.054626, Mass diff 0 (0.93 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-5H]+, Rule of HR True", "178.0625": "Theoretical m/z 178.062451, Mass diff 0 (0.28 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-4H]+, Rule of HR False", "179.07047": "Theoretical m/z 179.070276, Mass diff 0 (1.09 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-3H]+, Rule of HR True", "181.04948": "Theoretical m/z 181.050084, Mass diff 0 (0 ppm), Formula C9H9O4", "183.08076": "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O", "185.05991": "Theoretical m/z 185.059701, Mass diff 0 (1.13 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2-3H]+, Rule of HR True", "185.09641": "Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O", "187.03905": "Theoretical m/z 187.038965, Mass diff 0 (0.46 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-3H]+, Rule of HR True", "189.05499": "Theoretical m/z 189.054615, Mass diff 0 (1.99 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-H]+, Rule of HR True", "189.09126": "Theoretical m/z 189.091001, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2+H]+, Rule of HR True", "191.07039": "Theoretical m/z 191.070276, Mass diff 0 (0.6 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-3H]+, Rule of HR True", "193.04977": "Theoretical m/z 193.049539, Mass diff 0 (1.2 ppm), SMILES OC=1C=C2C(OCC(O)C2)=CC1OC, Annotation [C10H12O4-3H]+, Rule of HR True", "193.0865": "Theoretical m/z 193.085926, Mass diff 0.001 (2.97 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-H]+, Rule of HR True", "195.08057": "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O", "197.05963": "Theoretical m/z 197.059712, Mass diff 0 (0.42 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-7H]+, Rule of HR True", "198.06796": "Theoretical m/z 198.067537, Mass diff 0 (2.13 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-6H]+, Rule of HR False", "199.07576": "Theoretical m/z 199.075362, Mass diff 0 (2 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-5H]+, Rule of HR True", "201.09085": "Theoretical m/z 201.091012, Mass diff 0 (0.81 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-3H]+, Rule of HR True", "203.07065": "Theoretical m/z 203.07027, Mass diff 0 (1.87 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1O, Annotation [C12H12O3-H]+, Rule of HR True", "205.0499": "Theoretical m/z 205.049529, Mass diff 0 (1.81 ppm), SMILES O=CC(C=1C=C(OC)C(OC)=CC1O)C, Annotation [C11H14O4-5H]+, Rule of HR True", "211.07547": "Theoretical m/z 211.075352, Mass diff 0 (0.56 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-7H]+, Rule of HR True", "213.05545": "Theoretical m/z 213.05462, Mass diff 0.001 (3.9 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OCC1, Annotation [C13H12O3-3H]+, Rule of HR True", "213.09134": "Theoretical m/z 213.091003, Mass diff 0 (1.58 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-5H]+, Rule of HR True", "219.06538": "Theoretical m/z 219.065179, Mass diff 0 (0.92 ppm), SMILES O=CC1C2=CC(OC)=C(OC)C=C2OCC1, Annotation [C12H14O4-3H]+, Rule of HR True", "223.07542": "Theoretical m/z 223.075352, Mass diff 0 (0.3 ppm), SMILES O=C(C1=CC=C2OC(C(=C)C)CC2=C1)CCC, Annotation [C15H18O2-7H]+, Rule of HR True", "226.06303": "Theoretical m/z 226.062451, Mass diff 0.001 (2.56 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-4H]+, Rule of HR False", "229.08595": "Theoretical m/z 229.085926, Mass diff 0 (0.11 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-H]+, Rule of HR True", "241.08595": "Theoretical m/z 241.085916, Mass diff 0 (0.14 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1, Annotation [C15H16O3-3H]+, Rule of HR True", "309.07611": "Theoretical m/z 309.075738, Mass diff 0 (1.2 ppm), SMILES O=C1C=2C=CC=CC2OC3COC4=CC(OC)=C(OC)C=C4C13, Annotation [C18H16O5-3H]+, Rule of HR True", "319.09708": "Theoretical m/z 319.097034, Mass diff -0.001 (0 ppm), Formula C20H15O4", "321.11215": "Theoretical m/z 321.112684, Mass diff 0 (0 ppm), Formula C20H17O4", "331.09756": "Theoretical m/z 331.09649, Mass diff 0.001 (3.23 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-3H]+, Rule of HR True", "333.11328": "Theoretical m/z 333.11214, Mass diff 0.001 (3.42 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-H]+, Rule of HR True", "335.12769": "Theoretical m/z 335.12779, Mass diff 0 (0.3 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4+H]+, Rule of HR True", "337.1073": "Theoretical m/z 337.107049, Mass diff 0 (0.74 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C20H20O5-3H]+, Rule of HR True", "347.091": "Theoretical m/z 347.091394, Mass diff 0 (1.13 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-3H]+, Rule of HR True", "349.10764": "Theoretical m/z 349.107044, Mass diff 0.001 (1.71 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-H]+, Rule of HR True", "377.13797": "Theoretical m/z 377.13836, Mass diff 0 (1.03 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C23H24O5-3H]+, Rule of HR True"}, "num_peaks": "118", "compound_name": "Rotenone", "retention_time": 7.674882, "precursor_mz": 395.1498, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 20240.0], [94.04169, 8976.0], [95.04953, 15733.0], [96.05724, 5644.0], [103.05439, 9409.0], [105.04505, 12948.0], [105.0702, 18947.0], [107.04936, 14407.0], [108.05726, 28276.0], [109.0651, 27746.0], [115.05464, 7748.0], [118.04178, 6690.0], [119.04944, 11358.0], [119.0857, 16350.0], [121.06523, 31422.0], [122.03665, 11422.0], [123.04434, 5563.0], [124.05232, 66924.0], [125.05998, 10770.0], [128.06239, 12472.0], [129.07021, 21798.0], [131.04935, 9618.0], [132.05725, 6374.0], [133.02864, 9569.0], [133.06488, 59218.0], [135.04427, 48791.0], [135.08092, 12734.0], [136.05228, 31669.0], [137.05997, 22461.0], [139.07579, 190263.0], [141.07028, 6275.0], [142.07797, 14608.0], [143.08594, 13615.0], [144.05733, 5067.0], [145.0649, 8486.0], [147.04451, 61525.0], [147.08089, 94625.0], [148.0522, 39063.0], [149.02341, 19610.0], [149.06003, 21143.0], [150.06783, 16274.0], [151.03905, 10391.0], [151.07541, 203001.0], [152.04688, 7942.0], [152.06248, 13044.0], [153.05467, 9160.0], [155.0705, 50109.0], [155.08604, 5247.0], [157.06509, 11481.0], [157.10156, 7250.0], [159.0446, 58047.0], [160.05222, 12860.0], [161.02338, 80194.0], [161.0601, 108267.0], [161.09631, 10911.0], [162.0676, 99660.0], [163.03929, 24087.0], [163.07561, 12092.0], [164.04738, 8000.0], [165.05518, 11042.0], [165.06599, 31937.0], [165.09103, 67666.0], [167.03391, 16070.0], [167.07042, 68033.0], [167.08607, 14650.0], [169.06497, 20549.0], [170.07298, 47466.0], [171.0444, 8000.0], [171.08104, 35499.0], [173.06004, 17137.0], [174.06767, 6932.0], [175.03938, 17059.0], [175.07544, 21766.0], [176.04684, 21189.0], [177.05479, 232262.0], [178.05867, 5911.0], [178.0625, 25475.0], [179.07047, 162479.0], [181.04948, 12121.0], [183.08076, 4979.0], [185.05991, 48654.0], [185.09641, 26209.0], [187.03905, 10827.0], [188.04747, 5292.0], [189.05499, 13091.0], [189.09126, 53174.0], [191.07039, 460509.0], [192.07661, 134602.0], [192.07805, 420800.0], [193.04977, 5384.0], [193.0865, 52606.0], [195.08057, 343831.0], [197.05963, 10859.0], [198.06796, 244073.0], [199.07576, 11375.0], [201.09085, 5454.0], [203.07065, 271508.0], [205.0499, 11121.0], [211.07547, 11767.0], [213.05545, 8031.0], [213.09134, 496635.0], [219.06538, 18652.0], [220.07301, 15899.0], [223.07542, 20667.0], [226.06303, 9493.0], [229.08595, 8069.0], [241.08595, 34858.0], [309.07611, 9652.0], [319.09708, 7916.0], [321.11215, 19786.0], [331.09756, 10399.0], [333.11328, 6140.0], [334.08463, 6723.0], [335.12769, 6532.0], [337.1073, 11225.0], [347.091, 7782.0], [349.10764, 9303.0], [377.13797, 5836.0]]}, {"scannumber": "2214", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "ZJMZZNVGNSWOOM-ZETCQYMHSA-N", "smiles": "CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True", "97.03974": "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "114.06643": "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True"}, "num_peaks": "16", "compound_name": "Secbumeton_1", "retention_time": 3.185351, "precursor_mz": 226.1667, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 254026.0], [85.07622, 1248785.0], [86.03511, 7693232.0], [96.05572, 2045746.0], [97.03974, 2776563.0], [99.06665, 1175450.0], [100.05066, 9824308.0], [110.04619, 496522.0], [110.0716, 223643.0], [114.06643, 4195590.0], [128.08185, 3094754.0], [138.07761, 783556.0], [142.07253, 19868644.0], [168.0881, 278497.0], [170.10394, 12296676.0], [184.11964, 1858746.0]]}, {"scannumber": "2376", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "ZJMZZNVGNSWOOM-ZETCQYMHSA-N", "smiles": "CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True", "97.03974": "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "113.0825": "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=C(N)NC=NCC, Annotation [C4H10N4-H]+, Rule of HR True", "114.06643": "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True", "125.0461": "Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(OC)NCN1, Annotation [C4H8N4O-3H]+, Rule of HR True", "127.09787": "Theoretical m/z 127.097822, Mass diff 0 (0.38 ppm), SMILES N1=CNCNC1=NCC, Annotation [C5H10N4+H]+, Rule of HR True", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True", "153.07755": "Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True", "226.16615": "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NCC)NC(=NC(C)CC)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Secbumeton_2", "retention_time": 3.288845, "precursor_mz": 226.1663, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 203704.0], [85.07622, 1795800.0], [86.03511, 4360152.0], [96.05572, 3992152.0], [97.03974, 3296917.0], [99.06665, 489124.0], [100.05066, 11922340.0], [110.04619, 311190.0], [110.0716, 143123.0], [113.0825, 152844.0], [114.06643, 5615716.0], [125.0461, 170765.0], [127.09787, 169642.0], [128.08185, 4145137.0], [129.0112, 167032.0], [138.07761, 953215.0], [142.07253, 8482599.0], [153.07755, 208846.0], [168.0881, 343548.0], [170.10394, 12923365.0], [184.11964, 137608.0], [226.16615, 243943.0]]}, {"scannumber": "3100", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H35NO2", "inchikey": "PUYXTUJWRLOUCW-PQUAAJSLSA-N", "smiles": "CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"100.11219": "Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True", "102.09142": "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True", "126.12786": "Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True", "144.13857": "Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Spiroxamine_1", "retention_time": 4.508498, "precursor_mz": 298.2746, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[100.11219, 3396827.0], [102.09142, 137060.0], [126.12786, 85740.0], [144.13857, 3215019.0]]}, {"scannumber": "6504", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H6N2OS2", "inchikey": "UELITFHSCLAHKR-UHFFFAOYSA-N", "smiles": "CSC(=O)c1cccc2c1snn2", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"90.96726": "Theoretical m/z 90.967617, Mass diff 0 (0 ppm), Formula C2H3S2", "91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "95.04928": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "104.02592": "Theoretical m/z 104.025664, Mass diff 0 (2.46 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O-2H]+, Rule of HR False", "105.04505": "Theoretical m/z 105.044727, Mass diff 0 (3.08 ppm), SMILES N=NC=1C=CC=CC1, Annotation [C6H6N2-H]+, Rule of HR True", "106.99528": "Theoretical m/z 106.994996, Mass diff 0 (2.65 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-3H]+, Rule of HR True", "109.0107": "Theoretical m/z 109.010646, Mass diff 0 (0.49 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True", "111.02646": "Theoretical m/z 111.026297, Mass diff 0 (1.47 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S+H]+, Rule of HR True", "121.01091": "Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S", "134.99037": "Theoretical m/z 134.989908, Mass diff 0 (3.43 ppm), SMILES O=C(S)C=1C=CC=CC1, Annotation [C7H6OS-3H]+, Rule of HR True", "152.98305": "Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2", "210.99977": "Theoretical m/z 210.999433, Mass diff 0 (1.6 ppm), SMILES O=C(SC)C1=CC=CC=2N=NSC21, Annotation [C8H6N2OS2+H]+, Rule of HR True"}, "num_peaks": "19", "compound_name": "Acibenzolar-S-methyl", "retention_time": 7.209623, "precursor_mz": 210.9997, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.96726, 85952.0], [91.05441, 657143.0], [95.04928, 118440.0], [96.00319, 401311.0], [104.02592, 176500.0], [105.04505, 89136.0], [106.99528, 418903.0], [108.00302, 780675.0], [109.0107, 470651.0], [111.02646, 108320.0], [121.01091, 958564.0], [122.01855, 285730.0], [134.99037, 663158.0], [135.99904, 120240.0], [136.00926, 5947453.0], [139.97499, 2000969.0], [152.98305, 216362.0], [167.97003, 464522.0], [210.99977, 327401.0]]}, {"scannumber": "3267", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H24N4O3S", "inchikey": "DSKJPMWIHSOYEA-UHFFFAOYSA-N", "smiles": "CCCCc1c(C)[nH]c(=NCC)nc1OS(=O)(=O)N(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"86.07153": "Theoretical m/z 86.07127, Mass diff 0 (3.02 ppm), SMILES N(=C(N)N)CC, Annotation [C3H9N3-H]+, Rule of HR True", "93.07003": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.06072": "Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2", "95.08585": "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True", "96.04461": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "96.08099": "Theoretical m/z 96.080774, Mass diff 0 (2.25 ppm), SMILES NC=CCCCC, Annotation [C6H13N-3H]+, Rule of HR True", "97.03999": "Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True", "98.06032": "Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO", "107.07314": "Theoretical m/z 107.073499, Mass diff 0 (0 ppm), Formula C7H9N", "108.01175": "Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True", "109.0761": "Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True", "110.06014": "Theoretical m/z 110.060042, Mass diff 0 (0.89 ppm), SMILES N=C(O)CCCCC, Annotation [C6H13NO-5H]+, Rule of HR True", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "110.09671": "Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True", "120.081": "Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True", "122.07138": "Theoretical m/z 122.071273, Mass diff 0 (0.88 ppm), SMILES N(=C)C(=NCC)NCC, Annotation [C6H13N3-5H]+, Rule of HR True", "122.09673": "Theoretical m/z 122.096422, Mass diff 0 (2.53 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True", "123.05569": "Theoretical m/z 123.055838, Mass diff 0 (0 ppm), Formula C6H7N2O", "123.09197": "Theoretical m/z 123.091676, Mass diff 0 (2.39 ppm), SMILES N(=CNC(=CC)C)CC, Annotation [C7H14N2-3H]+, Rule of HR True", "136.0872": "Theoretical m/z 136.086918, Mass diff 0 (2.08 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3-H]+, Rule of HR True", "138.06628": "Theoretical m/z 138.066192, Mass diff 0 (0.64 ppm), SMILES OC=NC(=NCC)NCC, Annotation [C6H13N3O-5H]+, Rule of HR True", "138.09154": "Theoretical m/z 138.091333, Mass diff 0 (1.5 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-3H]+, Rule of HR True", "138.10286": "Theoretical m/z 138.102568, Mass diff 0 (2.12 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3+H]+, Rule of HR True", "139.12334": "Theoretical m/z 139.122974, Mass diff 0 (2.63 ppm), SMILES N=CNC(=CCCCC)C, Annotation [C8H16N2-H]+, Rule of HR True", "140.10709": "Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True", "148.08701": "Theoretical m/z 148.086923, Mass diff 0 (0.59 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-3H]+, Rule of HR True", "150.10286": "Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True", "151.12326": "Theoretical m/z 151.122974, Mass diff 0 (1.89 ppm), SMILES N1=CC(=C(NC1)C)CCCC, Annotation [C9H16N2-H]+, Rule of HR True", "152.08211": "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True", "164.08234": "Theoretical m/z 164.081842, Mass diff 0 (3.04 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-3H]+, Rule of HR True", "165.10242": "Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES OC1=NCNC(=C1CCCC)C, Annotation [C9H16N2O-3H]+, Rule of HR True", "166.09755": "Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-H]+, Rule of HR True", "179.12965": "Theoretical m/z 179.129671, Mass diff -0.001 (0 ppm), Formula C9H15N4", "180.11362": "Theoretical m/z 180.113132, Mass diff 0 (2.71 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O-H]+, Rule of HR True", "180.14995": "Theoretical m/z 180.149519, Mass diff 0 (2.39 ppm), SMILES N1=CC(=CNC1=NCC)CCCC, Annotation [C10H17N3+H]+, Rule of HR True", "182.12912": "Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True", "191.11787": "Theoretical m/z 191.117889, Mass diff 0 (0.1 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-5H]+, Rule of HR True", "192.14951": "Theoretical m/z 192.149524, Mass diff 0 (0.07 ppm), SMILES N1=CC(=C(NC1=NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True", "193.13402": "Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True", "194.12903": "Theoretical m/z 194.128788, Mass diff 0 (1.25 ppm), SMILES OC1=NC(=NCC)NC=C1CCCC, Annotation [C10H17N3O-H]+, Rule of HR True", "208.14435": "Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O-H]+, Rule of HR True", "209.17653": "Theoretical m/z 209.176622, Mass diff 0 (0 ppm), Formula C11H21N4", "210.15997": "Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True", "224.17574": "Theoretical m/z 224.176287, Mass diff 0 (0 ppm), Formula C12H22N3O", "237.20732": "Theoretical m/z 237.207922, Mass diff 0 (0 ppm), Formula C13H25N4", "272.10626": "Theoretical m/z 272.106342, Mass diff 0 (0.3 ppm), SMILES O=S(=O)OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O3S-H]+, Rule of HR True"}, "num_peaks": "55", "compound_name": "Bupirimate", "retention_time": 6.076324, "precursor_mz": 317.1649, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[86.07153, 235598.0], [93.07003, 108137.0], [95.06072, 255743.0], [95.08585, 244503.0], [96.04461, 1438629.0], [96.08099, 127976.0], [97.03999, 368735.0], [98.06032, 1406789.0], [107.07314, 137145.0], [108.01175, 7604676.0], [109.0761, 227922.0], [110.06014, 169356.0], [110.0716, 162792.0], [110.09671, 354193.0], [120.081, 147452.0], [122.07138, 411681.0], [122.09673, 123475.0], [123.05569, 195728.0], [123.09197, 115035.0], [124.06344, 181991.0], [136.0872, 149699.0], [137.05867, 120788.0], [137.09485, 160672.0], [138.06628, 1098460.0], [138.09154, 233604.0], [138.10286, 398553.0], [139.07446, 1057776.0], [139.12334, 148466.0], [140.10709, 5071826.0], [148.08701, 244501.0], [150.10286, 2737236.0], [151.07442, 131788.0], [151.11079, 210989.0], [151.12326, 149447.0], [152.08211, 600122.0], [164.08234, 442472.0], [165.08989, 1444691.0], [165.10242, 2298446.0], [166.09755, 10809536.0], [167.10577, 1006139.0], [179.12965, 335810.0], [180.11362, 538952.0], [180.14995, 435438.0], [182.12912, 1149384.0], [191.11787, 124435.0], [192.14951, 246681.0], [193.13402, 1395706.0], [194.12903, 1925937.0], [208.14435, 1874942.0], [209.17653, 127377.0], [210.15997, 6891096.0], [224.17574, 413548.0], [237.20732, 1204267.0], [262.08615, 349666.0], [272.10626, 143082.0]]}, {"scannumber": "5627", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H23N3OS", "inchikey": "PRLVTUNWOQKEAI-UHFFFAOYSA-N", "smiles": "CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"86.06017": "Theoretical m/z 86.060039, Mass diff 0 (1.52 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-H]+, Rule of HR True", "95.04928": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "102.03746": "Theoretical m/z 102.037197, Mass diff 0 (2.58 ppm), SMILES SC=NC(C)C, Annotation [C4H9NS-H]+, Rule of HR True", "102.99629": "Theoretical m/z 102.996609, Mass diff 0 (0 ppm), Formula C2H3N2OS", "106.06516": "Theoretical m/z 106.065128, Mass diff 0 (0.3 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-H]+, Rule of HR True", "145.04333": "Theoretical m/z 145.043008, Mass diff 0 (2.22 ppm), SMILES O=C(NCS)NC(C)C, Annotation [C5H12N2OS-3H]+, Rule of HR True", "208.05412": "Theoretical m/z 208.053907, Mass diff 0 (1.02 ppm), SMILES O=C1NC(=N)SCN1C=2C=CC=CC2, Annotation [C9H9N3OS+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Buprofezin", "retention_time": 7.028851, "precursor_mz": 306.1638, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[86.06017, 3955916.0], [95.04928, 722739.0], [102.03746, 765607.0], [102.99629, 1020337.0], [106.06516, 49438552.0], [145.04333, 786651.0], [208.05412, 1036458.0]]}, {"scannumber": "2650", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H13NO2S", "inchikey": "GYSSRZJIHXQEHQ-UHFFFAOYSA-N", "smiles": "OC(=Nc1ccccc1)C1=C(C)OCCS1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"86.99005": "Theoretical m/z 86.989915, Mass diff 0 (1.55 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True", "89.00569": "Theoretical m/z 89.005565, Mass diff 0 (1.4 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-H]+, Rule of HR True", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "95.04928": "Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES O(C(=CC)C)CC, Annotation [C6H12O-5H]+, Rule of HR True", "99.02643": "Theoretical m/z 99.0263, Mass diff 0 (1.31 ppm), SMILES S(C=CC)CC, Annotation [C5H10S-3H]+, Rule of HR True", "104.04956": "Theoretical m/z 104.049472, Mass diff 0 (0.84 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True", "115.02152": "Theoretical m/z 115.021213, Mass diff 0 (2.67 ppm), SMILES O1C(=CSCC1)C, Annotation [C5H8OS-H]+, Rule of HR True", "120.04463": "Theoretical m/z 120.044391, Mass diff 0 (1.99 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "124.02155": "Theoretical m/z 124.021545, Mass diff 0 (0.04 ppm), SMILES N=CC(SCC)=CC, Annotation [C6H11NS-5H]+, Rule of HR True", "128.04956": "Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True", "132.04463": "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC(=NC=1C=CC=CC1)C, Annotation [C8H9NO-3H]+, Rule of HR True", "138.03711": "Theoretical m/z 138.037745, Mass diff 0 (0 ppm), Formula C7H8NS", "143.01614": "Theoretical m/z 143.016675, Mass diff 0 (0 ppm), Formula C6H7O2S", "146.06033": "Theoretical m/z 146.060047, Mass diff 0 (1.94 ppm), SMILES OC(=NC=1C=CC=CC1)C=C, Annotation [C9H9NO-H]+, Rule of HR True", "148.02174": "Theoretical m/z 148.021539, Mass diff 0 (1.36 ppm), SMILES SCC=NC=1C=CC=CC1, Annotation [C8H9NS-3H]+, Rule of HR True", "162.03714": "Theoretical m/z 162.037189, Mass diff 0 (0.3 ppm), SMILES SC(=C)C=NC=1C=CC=CC1, Annotation [C9H9NS-H]+, Rule of HR True", "166.03207": "Theoretical m/z 166.032108, Mass diff 0 (0.23 ppm), SMILES OC(=NC=1C=CC=CC1)CS, Annotation [C8H9NOS-H]+, Rule of HR True"}, "num_peaks": "21", "compound_name": "Carboxin", "retention_time": 5.514598, "precursor_mz": 236.0745, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[86.99005, 83162.0], [89.00569, 35962.0], [92.0498, 113299.0], [93.0575, 2928372.0], [94.06519, 52720.0], [95.04928, 67153.0], [99.02643, 59993.0], [104.04956, 151593.0], [105.04476, 45581.0], [115.02152, 31967.0], [120.04463, 57401.0], [124.02155, 960327.0], [128.04956, 63924.0], [132.04463, 580531.0], [138.03711, 35055.0], [143.01614, 2499380.0], [146.06033, 163428.0], [148.02174, 69210.0], [162.03714, 126130.0], [165.02444, 140508.0], [166.03207, 97516.0]]}, {"scannumber": "4128", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H26NO3ClS", "inchikey": "SILSDTWXNBZOGF-KUZBFYBWSA-N", "smiles": "CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.0422": "Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True", "91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.0575": "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N", "93.07003": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04928": "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True", "95.0856": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "96.04461": "Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True", "98.06032": "Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.07019": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.06516": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "107.04936": "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O", "107.08563": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "108.0446": "Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True", "108.08108": "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N", "109.0651": "Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True", "110.06014": "Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True", "110.09671": "Theoretical m/z 110.096974, Mass diff 0 (0 ppm), Formula C7H12N", "111.04435": "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True", "114.05498": "Theoretical m/z 114.054958, Mass diff 0 (0.19 ppm), SMILES O=CC=C(NO)CC, Annotation [C5H9NO2-H]+, Rule of HR True", "114.0916": "Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True", "115.0543": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.05739": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "117.06997": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.06519": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "119.04944": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "119.0857": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.04463": "Theoretical m/z 120.044939, Mass diff 0 (0 ppm), Formula C7H6NO", "120.081": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "121.06487": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "122.06016": "Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True", "122.09673": "Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N", "123.04433": "Theoretical m/z 123.044053, Mass diff 0 (2.25 ppm), SMILES O=CC(=CCC)C(=O)C, Annotation [C7H10O2-3H]+, Rule of HR True", "124.03934": "Theoretical m/z 124.039306, Mass diff 0 (0.28 ppm), SMILES O=CC=C(NOC)CC, Annotation [C6H11NO2-5H]+, Rule of HR True", "124.07605": "Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True", "127.02138": "Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True", "128.06201": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.0731": "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N", "131.08559": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "133.06488": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "133.10155": "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13", "134.06033": "Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO", "134.09659": "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N", "135.08049": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "136.03949": "Theoretical m/z 136.039306, Mass diff 0 (1.35 ppm), SMILES O=CC(C(=O)C)=C(N)CC, Annotation [C7H11NO2-5H]+, Rule of HR True", "136.07568": "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO", "136.11234": "Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N", "137.05997": "Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True", "138.05496": "Theoretical m/z 138.054961, Mass diff 0 (0.01 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True", "138.09154": "Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO", "144.08099": "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N", "145.0649": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "146.06033": "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO", "146.09634": "Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N", "147.04402": "Theoretical m/z 147.044547, Mass diff 0.001 (3.58 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False", "147.08089": "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O", "148.0759": "Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO", "149.06003": "Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True", "150.05499": "Theoretical m/z 150.054961, Mass diff 0 (0.19 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-5H]+, Rule of HR True", "150.09151": "Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO", "150.12804": "Theoretical m/z 150.128275, Mass diff 0 (0 ppm), Formula C10H16N", "152.07053": "Theoretical m/z 152.070611, Mass diff 0 (0.53 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True", "160.07613": "Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO", "160.11201": "Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N", "161.0601": "Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False", "161.09631": "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O", "162.0554": "Theoretical m/z 162.055503, Mass diff 0 (0 ppm), Formula C9H8NO2", "162.0914": "Theoretical m/z 162.091889, Mass diff 0 (0 ppm), Formula C10H12NO", "163.06274": "Theoretical m/z 163.062786, Mass diff 0 (0.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False", "164.07106": "Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True", "164.10716": "Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO", "166.08664": "Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True", "166.12283": "Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO", "167.09418": "Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False", "178.08673": "Theoretical m/z 178.086252, Mass diff 0 (2.69 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-3H]+, Rule of HR True", "178.12309": "Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO", "180.08443": "Theoretical m/z 180.084695, Mass diff 0 (0 ppm), Formula C10H14NS", "180.10194": "Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True", "190.1227": "Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO", "192.10233": "Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2", "206.11787": "Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True", "212.11047": "Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS", "240.10542": "Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True"}, "num_peaks": "93", "compound_name": "Clethodim_1", "retention_time": 6.687163, "precursor_mz": 360.1401, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.0422, 26517.0], [91.05441, 49957.0], [92.04956, 6055.0], [93.0575, 11783.0], [93.07003, 33788.0], [94.06519, 21009.0], [95.04928, 65958.0], [95.0856, 11343.0], [96.04461, 77264.0], [98.06032, 83926.0], [103.05439, 27407.0], [105.04505, 6981.0], [105.07019, 30263.0], [106.06516, 86354.0], [107.04936, 34964.0], [107.08563, 8621.0], [108.0446, 28107.0], [108.08108, 167346.0], [109.0651, 32723.0], [110.06014, 31720.0], [110.09671, 12453.0], [111.04435, 12775.0], [111.06791, 6651.0], [114.05498, 7671.0], [114.0916, 11353.0], [115.0543, 6778.0], [117.05739, 8001.0], [117.06997, 20495.0], [118.06519, 20951.0], [119.04944, 18911.0], [119.06059, 9053.0], [119.0857, 23128.0], [120.04463, 7579.0], [120.081, 8457.0], [121.06487, 56724.0], [122.06016, 65198.0], [122.09673, 13384.0], [123.04433, 7289.0], [124.03934, 5264.0], [124.07605, 20748.0], [127.02138, 23658.0], [128.06201, 5671.0], [129.07021, 5839.0], [131.0731, 6698.0], [131.08559, 5362.0], [132.08089, 18560.0], [133.06488, 10377.0], [133.10155, 8105.0], [134.06033, 147188.0], [134.09659, 13221.0], [135.08049, 8346.0], [136.03949, 70010.0], [136.07568, 371565.0], [136.11234, 9112.0], [137.05997, 23108.0], [138.05496, 9422.0], [138.09154, 20890.0], [144.08099, 5145.0], [145.0649, 6292.0], [146.06033, 26112.0], [146.09634, 7672.0], [147.04402, 77322.0], [147.08089, 12959.0], [148.0759, 20412.0], [149.04733, 5916.0], [149.06003, 102646.0], [150.05499, 6525.0], [150.09151, 15556.0], [150.12804, 6161.0], [152.07053, 18217.0], [158.04488, 6800.0], [160.07613, 16467.0], [160.11201, 5212.0], [161.0601, 8950.0], [161.09631, 9597.0], [162.0554, 6952.0], [162.0914, 19731.0], [163.06274, 15231.0], [164.07106, 350022.0], [164.10716, 16374.0], [166.08664, 512799.0], [166.12283, 13211.0], [167.09418, 26398.0], [173.50754, 5344.0], [178.08673, 16500.0], [178.12309, 12987.0], [180.08443, 5978.0], [180.10194, 6844.0], [190.1227, 6425.0], [192.10233, 16067.0], [206.11787, 6696.0], [212.11047, 16431.0], [240.10542, 8682.0]]}, {"scannumber": "7016", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H26NO3ClS", "inchikey": "SILSDTWXNBZOGF-KUZBFYBWSA-N", "smiles": "CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.0422": "Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True", "91.05464": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.05774": "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N", "93.07027": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.06543": "Theoretical m/z 94.065674, Mass diff 0 (0 ppm), Formula C6H8N", "95.04953": "Theoretical m/z 95.049142, Mass diff 0 (4.08 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True", "95.08585": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "96.04461": "Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True", "98.06032": "Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True", "103.05467": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.07019": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.06545": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "107.04936": "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O", "107.08593": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "108.0446": "Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True", "108.08108": "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N", "109.0651": "Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True", "110.06044": "Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True", "111.04435": "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True", "114.0916": "Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True", "117.07031": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.06553": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "119.04944": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "119.0857": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.081": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "121.06523": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "122.06016": "Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True", "122.09673": "Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N", "124.07605": "Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True", "127.02138": "Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True", "133.10155": "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13", "134.06033": "Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO", "134.09659": "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N", "135.08092": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "136.07613": "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO", "136.11234": "Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N", "137.05997": "Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True", "138.05539": "Theoretical m/z 138.054961, Mass diff 0 (3.11 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True", "138.09154": "Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO", "146.06033": "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO", "146.09682": "Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N", "147.04449": "Theoretical m/z 147.044547, Mass diff 0 (0.38 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False", "147.06795": "Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO", "147.08089": "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O", "148.0759": "Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO", "149.06003": "Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True", "150.09151": "Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO", "152.07103": "Theoretical m/z 152.070611, Mass diff 0 (2.75 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True", "161.0601": "Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False", "161.09631": "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O", "162.09196": "Theoretical m/z 162.091889, Mass diff -0.001 (0 ppm), Formula C10H12NO", "163.06331": "Theoretical m/z 163.062786, Mass diff 0.001 (3.21 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False", "164.07106": "Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True", "164.10716": "Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO", "166.08664": "Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True", "166.12283": "Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO", "167.09418": "Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False", "177.07883": "Theoretical m/z 177.078427, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-4H]+, Rule of HR False", "178.12309": "Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO", "179.09425": "Theoretical m/z 179.094077, Mass diff 0 (0.97 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-2H]+, Rule of HR False", "180.10194": "Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True", "190.1227": "Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO", "192.10233": "Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2", "206.11787": "Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True", "208.13387": "Theoretical m/z 208.133213, Mass diff 0.001 (3.16 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-H]+, Rule of HR True", "212.11047": "Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS", "240.10542": "Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True"}, "num_peaks": "68", "compound_name": "Clethodim_2", "retention_time": 7.277172, "precursor_mz": 360.1401, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.0422, 98238.0], [91.05464, 171745.0], [93.05774, 38046.0], [93.07027, 136004.0], [94.06543, 101832.0], [95.04953, 227900.0], [95.08585, 40869.0], [96.04461, 221541.0], [98.06032, 529705.0], [103.05467, 131256.0], [105.07019, 127685.0], [106.06545, 53082.0], [107.04936, 136788.0], [107.08593, 34588.0], [108.0446, 65341.0], [108.08108, 867554.0], [109.0651, 107578.0], [110.06044, 125419.0], [111.04435, 54097.0], [111.06822, 33474.0], [114.0916, 70953.0], [117.07031, 92684.0], [118.06553, 57896.0], [119.04944, 77592.0], [119.0857, 101869.0], [120.081, 44118.0], [121.06523, 314215.0], [122.06016, 283363.0], [122.09673, 58647.0], [124.07605, 110151.0], [127.02138, 108658.0], [133.10155, 43604.0], [134.06033, 82368.0], [134.09659, 80374.0], [135.08092, 42793.0], [136.07613, 1946515.0], [136.11234, 44348.0], [137.05997, 112159.0], [138.05539, 37327.0], [138.09154, 107538.0], [146.06033, 140672.0], [146.09682, 35123.0], [147.04449, 448482.0], [147.06795, 32058.0], [147.08089, 54066.0], [148.0759, 90038.0], [149.06003, 660024.0], [150.09151, 33706.0], [152.07103, 119001.0], [161.0601, 46725.0], [161.09631, 40686.0], [162.09196, 88271.0], [163.06331, 31458.0], [164.07106, 2144695.0], [164.10716, 97593.0], [166.08664, 3133889.0], [166.12283, 98337.0], [167.09418, 133413.0], [177.07883, 31343.0], [178.12309, 80524.0], [179.09425, 38320.0], [180.10194, 39682.0], [190.1227, 42958.0], [192.10233, 115116.0], [206.11787, 45529.0], [208.13387, 37258.0], [212.11047, 103531.0], [240.10542, 87328.0]]}, {"scannumber": "1358", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H8N5O2ClS", "inchikey": "PGOOBECODWQEAB-UHFFFAOYSA-N", "smiles": "CN=C(NN(=O)=O)NCc1cnc(s1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"113.01702": "Theoretical m/z 113.016796, Mass diff 0 (1.98 ppm), SMILES N1=CSC(=C1)CN, Annotation [C4H6N2S-H]+, Rule of HR True", "131.96729": "Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True", "146.97801": "Theoretical m/z 146.977817, Mass diff 0 (1.31 ppm), SMILES ClC1=NC=C(S1)CN, Annotation [C4H5ClN2S-H]+, Rule of HR True", "169.05435": "Theoretical m/z 169.054248, Mass diff 0 (0.6 ppm), SMILES N1=CSC(=C1)CNC(=NC)N, Annotation [C6H10N4S-H]+, Rule of HR True", "174.9729": "Theoretical m/z 174.973286, Mass diff 0 (0 ppm), Formula C5H4ClN2OS", "203.01552": "Theoretical m/z 203.015278, Mass diff 0 (1.19 ppm), SMILES ClC1=NC=C(S1)CNC(=NC)N, Annotation [C6H9ClN4S-H]+, Rule of HR True", "206.01546": "Theoretical m/z 206.015486, Mass diff -0.001 (0 ppm), Formula C6H9ClN3OS", "250.01668": "Theoretical m/z 250.016004, Mass diff 0.001 (2.7 ppm), SMILES O=N(=O)NC(=NC)NCC=1SC(Cl)=NC1, Annotation [C6H8ClN5O2S+H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Clothianidin", "retention_time": 2.767634, "precursor_mz": 250.0162, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[113.01702, 68898.0], [131.96729, 1556136.0], [146.97801, 24619.0], [168.04659, 701063.0], [169.05435, 2394222.0], [172.98125, 33776.0], [174.9729, 46060.0], [203.01552, 30320.0], [204.02304, 121736.0], [206.01546, 199604.0], [220.01871, 34828.0], [250.01668, 782407.0]]}, {"scannumber": "4651", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H13N4O2ClS", "inchikey": "YXKMMRDKEKCERS-UHFFFAOYSA-N", "smiles": "N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"108.01175": "Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True", "216.03249": "Theoretical m/z 216.032306, Mass diff 0 (0.85 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3-H]+, Rule of HR True", "218.0482": "Theoretical m/z 218.047956, Mass diff 0 (1.12 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3+H]+, Rule of HR True", "225.11369": "Theoretical m/z 225.114021, Mass diff 0 (0 ppm), Formula C13H13N4", "233.06017": "Theoretical m/z 233.059399, Mass diff -0.001 (0 ppm), Formula C11H10ClN4", "251.07034": "Theoretical m/z 251.069964, Mass diff -0.001 (0 ppm), Formula C11H12ClN4O", "261.09036": "Theoretical m/z 261.090699, Mass diff 0 (0 ppm), Formula C13H14ClN4", "325.052": "Theoretical m/z 325.052046, Mass diff 0 (0.14 ppm), SMILES N#CC1=NC(Cl)=C(C=2C=CC(=CC2)C)N1S(=O)(=O)N(C)C, Annotation [C13H13ClN4O2S+H]+, Rule of HR True"}, "num_peaks": "14", "compound_name": "Cyazofamid", "retention_time": 6.824718, "precursor_mz": 325.0526, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[108.01175, 7160721.0], [216.03249, 215458.0], [217.0407, 634975.0], [218.0482, 106134.0], [225.11369, 156877.0], [226.12143, 91884.0], [233.06017, 429313.0], [251.07034, 448093.0], [251.10664, 310661.0], [261.09036, 1553497.0], [279.10236, 522333.0], [325.052, 1817226.0], [325.14325, 121241.0], [325.23611, 85648.0]]}, {"scannumber": "2873", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H9N4OCl2F3S", "inchikey": "FNELVJVBIYMIMC-UHFFFAOYSA-N", "smiles": "N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"212.94865": "Theoretical m/z 212.948017, Mass diff 0.001 (2.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True", "227.9595": "Theoretical m/z 227.958912, Mass diff 0.001 (2.58 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True", "240.95441": "Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True", "254.9706": "Theoretical m/z 254.969812, Mass diff 0.001 (3.09 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True", "263.97287": "Theoretical m/z 263.973142, Mass diff 0 (0 ppm), Formula C11H4Cl2N3O", "271.93167": "Theoretical m/z 271.931535, Mass diff -0.001 (0 ppm), Formula C8H3Cl2F3NS", "288.95517": "Theoretical m/z 288.954162, Mass diff 0.001 (3.49 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N2N=C(C=C2)C, Annotation [C11H7Cl2F3N2-5H]+, Rule of HR True", "288.96835": "Theoretical m/z 288.968391, Mass diff -0.001 (0 ppm), Formula C12H3Cl2N4O", "323.93817": "Theoretical m/z 323.937683, Mass diff -0.001 (0 ppm), Formula C10H3Cl2F3N3S", "350.94952": "Theoretical m/z 350.949363, Mass diff 0 (0.45 ppm), SMILES O=S(C(=CNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F)CC)CC, Annotation [C13H14Cl2F3NOS-8H]+, Rule of HR False"}, "num_peaks": "11", "compound_name": "Ethiprole", "retention_time": 5.828761, "precursor_mz": 396.991, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[212.94865, 522963.0], [227.9595, 466048.0], [240.95441, 720208.0], [254.9706, 13822754.0], [263.97287, 158454.0], [271.93167, 238242.0], [288.95517, 162603.0], [288.96835, 478467.0], [315.97946, 548987.0], [323.93817, 233169.0], [350.94952, 1933706.0]]}, {"scannumber": "3176", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H18O5S", "inchikey": "IRCMYGHHKLLGHV-GFCCVEGCSA-N", "smiles": "CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"121.06523": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "149.09618": "Theoretical m/z 149.096098, Mass diff 0 (0.55 ppm), SMILES O1C=2C=CC=CC2C(C)(C)C1, Annotation [C10H12O+H]+, Rule of HR True", "161.0601": "Theoretical m/z 161.059701, Mass diff 0 (2.48 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-3H]+, Rule of HR True", "162.0676": "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-2H]+, Rule of HR False", "163.07561": "Theoretical m/z 163.075351, Mass diff 0 (1.59 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-H]+, Rule of HR True", "179.07047": "Theoretical m/z 179.07027, Mass diff 0 (1.12 ppm), SMILES OC1=CC=C2OC(O)C(C2=C1)(C)C, Annotation [C10H12O3-H]+, Rule of HR True", "241.05281": "Theoretical m/z 241.052906, Mass diff 0 (0.4 ppm), SMILES O=S(=O)(OC1=CC=C2OCC(C2=C1)(C)C)C, Annotation [C11H14O4S-H]+, Rule of HR True", "259.06424": "Theoretical m/z 259.063459, Mass diff 0.001 (3.01 ppm), SMILES O=S(=O)(OC1=CC=C2OC(O)C(C2=C1)(C)C)C, Annotation [C11H14O5S+H]+, Rule of HR True", "287.09497": "Theoretical m/z 287.09477, Mass diff 0 (0.7 ppm), SMILES O=S(=O)(OC1=CC=C2OC(OCC)C(C2=C1)(C)C)C, Annotation [C13H18O5S+H]+, Rule of HR True"}, "num_peaks": "10", "compound_name": "Ethofumesate", "retention_time": 6.01901, "precursor_mz": 287.0957, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[121.06523, 2086509.0], [149.09618, 158152.0], [161.0601, 278315.0], [162.0676, 51729.0], [163.07561, 321436.0], [179.07047, 102226.0], [241.05281, 803837.0], [259.06424, 3450423.0], [277.07498, 105295.0], [287.09497, 1000737.0]]}, {"scannumber": "4022", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H17N3OS", "inchikey": "LMVPQMGRYSRMIW-KRWDZBQOSA-N", "smiles": "CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True", "104.04984": "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES NCC=1C=CC=CC1, Annotation [C7H9N-3H]+, Rule of HR True", "118.05279": "Theoretical m/z 118.052548, Mass diff 0 (2.05 ppm), SMILES C=1C=CC(=CC1)NNC, Annotation [C7H10N2-4H]+, Rule of HR False", "120.081": "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC(C=1C=CC=CC1)C, Annotation [C8H11N-H]+, Rule of HR True", "124.07605": "Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO", "133.07642": "Theoretical m/z 133.076573, Mass diff 0 (0 ppm), Formula C8H9N2", "134.07159": "Theoretical m/z 134.071277, Mass diff 0 (2.33 ppm), SMILES N=CNNC=1C=CC=CC1, Annotation [C7H9N3-H]+, Rule of HR True", "158.07153": "Theoretical m/z 158.071822, Mass diff 0 (0 ppm), Formula C9H8N3", "161.07108": "Theoretical m/z 161.070932, Mass diff 0 (0.92 ppm), SMILES O=C(NN)C(C=1C=CC=CC1)C, Annotation [C9H12N2O-3H]+, Rule of HR True", "165.04834": "Theoretical m/z 165.048089, Mass diff 0 (1.52 ppm), SMILES S(C)CNNC=1C=CC=CC1, Annotation [C8H12N2S-3H]+, Rule of HR True", "170.09679": "Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N", "194.09637": "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N", "195.09152": "Theoretical m/z 195.092223, Mass diff 0 (0 ppm), Formula C13H11N2", "211.12321": "Theoretical m/z 211.123523, Mass diff 0 (0 ppm), Formula C14H15N2", "219.09235": "Theoretical m/z 219.092223, Mass diff -0.001 (0 ppm), Formula C15H11N2", "236.11884": "Theoretical m/z 236.118219, Mass diff 0.001 (2.63 ppm), SMILES N(=CNNC=1C=CC=CC1)C(C=2C=CC=CC2)C, Annotation [C15H17N3-3H]+, Rule of HR True", "237.04855": "Theoretical m/z 237.048644, Mass diff 0 (0 ppm), Formula C14H9N2S"}, "num_peaks": "23", "compound_name": "Fenamidone", "retention_time": 6.626915, "precursor_mz": 312.1172, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.0498, 32114948.0], [103.05439, 9639649.0], [104.04984, 654872.0], [118.05279, 339058.0], [120.081, 4707760.0], [124.07605, 564026.0], [133.06364, 333596.0], [133.07642, 2035568.0], [134.07159, 10042268.0], [150.02492, 4123380.0], [158.07153, 1565433.0], [161.07108, 557286.0], [165.04834, 2679578.0], [170.09679, 350930.0], [194.09637, 1767185.0], [195.09152, 465030.0], [206.08372, 504328.0], [207.06779, 429040.0], [211.12321, 535099.0], [219.09235, 850480.0], [221.0947, 1138537.0], [236.11884, 5452674.0], [237.04855, 688489.0]]}, {"scannumber": "3428", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4N4OCl2F6S", "inchikey": "ZOCSXAVNDGMNBV-UHFFFAOYSA-N", "smiles": "N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.96982": "Theoretical m/z 85.969512, Mass diff 0 (3.58 ppm), SMILES O=SC=CN, Annotation [C2H5NOS-5H]+, Rule of HR True", "139.99144": "Theoretical m/z 139.991306, Mass diff 0 (0.96 ppm), SMILES N#CC1=NNC=C1S=O, Annotation [C4H3N3OS-H]+, Rule of HR True", "212.94781": "Theoretical m/z 212.948017, Mass diff 0 (0.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True", "221.00912": "Theoretical m/z 221.008783, Mass diff 0 (1.53 ppm), SMILES FC(F)(F)C1=CC=C(NCN)C(Cl)=C1, Annotation [C8H8ClF3N2-3H]+, Rule of HR True", "227.95949": "Theoretical m/z 227.958912, Mass diff 0.001 (2.54 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True", "228.96689": "Theoretical m/z 228.966737, Mass diff 0 (0.67 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N]+, Rule of HR False", "229.97443": "Theoretical m/z 229.974562, Mass diff 0 (0.57 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N+H]+, Rule of HR True", "238.95135": "Theoretical m/z 238.951092, Mass diff 0 (1.08 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-4H]+, Rule of HR False", "239.95872": "Theoretical m/z 239.958917, Mass diff 0 (0.82 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-3H]+, Rule of HR True", "240.95441": "Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True", "246.00426": "Theoretical m/z 246.004032, Mass diff 0 (0.93 ppm), SMILES N#CC=NNC1=CC=C(C=C1Cl)C(F)(F)F, Annotation [C9H5ClF3N3-H]+, Rule of HR True", "246.98785": "Theoretical m/z 246.9886, Mass diff 0 (0 ppm), Formula C9H3ClF3N2O", "249.00337": "Theoretical m/z 249.00425, Mass diff 0 (0 ppm), Formula C9H5ClF3N2O", "252.98164": "Theoretical m/z 252.981406, Mass diff -0.001 (0 ppm), Formula C8H5ClF3N2S", "253.96179": "Theoretical m/z 253.961987, Mass diff 0 (0.77 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-4H]+, Rule of HR False", "254.96948": "Theoretical m/z 254.969812, Mass diff 0 (1.3 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True", "255.97771": "Theoretical m/z 255.977637, Mass diff 0 (0.29 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-2H]+, Rule of HR False", "256.92007": "Theoretical m/z 256.920636, Mass diff 0 (0 ppm), Formula C8H2Cl2F3S", "257.96988": "Theoretical m/z 257.970427, Mass diff 0 (0 ppm), Formula C9H3ClF2N3S", "258.00436": "Theoretical m/z 258.004022, Mass diff 0 (1.31 ppm), SMILES N#CC=NN(C1=CC=C(C=C1Cl)C(F)(F)F)C, Annotation [C10H7ClF3N3-3H]+, Rule of HR True", "262.96518": "Theoretical m/z 262.965756, Mass diff 0 (0 ppm), Formula C9H3ClF3N2S", "263.94986": "Theoretical m/z 263.949772, Mass diff -0.001 (0 ppm), Formula C9H2ClF3NOS", "264.95398": "Theoretical m/z 264.954162, Mass diff 0 (0.69 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-5H]+, Rule of HR True", "265.00839": "Theoretical m/z 265.008809, Mass diff 0 (0 ppm), Formula C11H3F6O", "266.97012": "Theoretical m/z 266.969812, Mass diff 0 (1.15 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-3H]+, Rule of HR True", "270.00439": "Theoretical m/z 270.004047, Mass diff 0 (1.27 ppm), SMILES N#CC1=NN(C=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H5ClF3N3-H]+, Rule of HR True", "270.92358": "Theoretical m/z 270.924653, Mass diff 0.001 (0 ppm), Formula H2Cl2F5N4OS", "280.97632": "Theoretical m/z 280.976321, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2OS", "281.98138": "Theoretical m/z 281.980726, Mass diff 0.001 (2.32 ppm), SMILES N#CC=NNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F, Annotation [C9H4Cl2F3N3+H]+, Rule of HR True", "285.01489": "Theoretical m/z 285.014942, Mass diff 0 (0.18 ppm), SMILES N#CC1=NN(C(N)=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4-H]+, Rule of HR True", "287.96118": "Theoretical m/z 287.962148, Mass diff 0 (0 ppm), Formula C7H3ClF4N3OS", "289.97687": "Theoretical m/z 289.977798, Mass diff 0 (0 ppm), Formula C7H5ClF4N3OS", "305.97165": "Theoretical m/z 305.97157, Mass diff -0.001 (0 ppm), Formula C10H4ClF3N3OS", "314.97189": "Theoretical m/z 314.971904, Mass diff -0.001 (0 ppm), Formula C11H3ClF3N4S", "332.98279": "Theoretical m/z 332.981922, Mass diff 0.001 (2.61 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4OS-H]+, Rule of HR True", "341.94772": "Theoretical m/z 341.947712, Mass diff 0 (0.02 ppm), SMILES O=SC=1C=NN(C1N)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C10H6Cl2F3N3OS-H]+, Rule of HR True", "350.94775": "Theoretical m/z 350.948047, Mass diff 0 (0.85 ppm), SMILES N#CC1=NN(C(N)=C1S)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C11H5Cl2F3N4S-H]+, Rule of HR True"}, "num_peaks": "44", "compound_name": "Fipronil", "retention_time": 6.367518, "precursor_mz": 436.9474, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.96982, 4313.0], [113.00444, 3712.0], [113.98832, 5133.0], [139.99144, 7362.0], [212.94781, 4882.0], [221.00912, 225249.0], [227.95949, 26131.0], [228.96689, 57334.0], [229.97443, 5477.0], [238.95135, 20431.0], [239.95872, 31698.0], [240.95441, 5173.0], [246.00426, 38514.0], [246.98785, 4361.0], [249.00337, 20177.0], [252.98164, 49955.0], [253.96179, 34002.0], [254.96948, 369569.0], [255.97771, 5120.0], [256.92007, 8581.0], [257.96988, 6310.0], [258.00436, 15884.0], [262.96518, 141114.0], [263.94986, 4319.0], [264.95398, 10810.0], [265.00839, 13074.0], [266.97012, 5374.0], [270.00439, 13928.0], [270.92358, 71148.0], [277.9621, 52537.0], [280.97632, 110429.0], [281.98138, 13157.0], [284.00772, 9139.0], [285.01489, 32296.0], [287.96118, 3855.0], [289.97687, 181252.0], [305.97165, 38958.0], [314.97189, 30271.0], [315.97946, 17897.0], [319.98468, 18911.0], [332.98279, 23894.0], [341.94772, 7327.0], [350.94775, 6206.0], [367.95102, 6446.0]]}, {"scannumber": "3663", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H13N3O2F4S", "inchikey": "IANUJLZYFUDJIH-UHFFFAOYSA-N", "smiles": "Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"124.05603": "Theoretical m/z 124.056252, Mass diff 0 (0 ppm), Formula C7H7FN", "152.0509": "Theoretical m/z 152.050617, Mass diff 0 (1.86 ppm), SMILES O=C(NC1=CC=C(F)C=C1)C, Annotation [C8H8FNO-H]+, Rule of HR True", "152.08713": "Theoretical m/z 152.087009, Mass diff 0 (0.8 ppm), SMILES FC1=CC=C(C=C1)NC(C)C, Annotation [C9H12FN-H]+, Rule of HR True", "194.09782": "Theoretical m/z 194.097568, Mass diff 0 (1.3 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)C, Annotation [C11H14FNO-H]+, Rule of HR True", "364.07422": "Theoretical m/z 364.073744, Mass diff 0 (1.31 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)COC2=NN=C(S2)C(F)(F)F, Annotation [C14H13F4N3O2S+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Flufenacet", "retention_time": 6.476889, "precursor_mz": 364.0744, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[124.05603, 201655.0], [152.0509, 5487354.0], [152.08713, 528888.0], [194.09782, 19271964.0], [364.07422, 2107439.0]]}, {"scannumber": "7986", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H21N2O2ClS", "inchikey": "XGWIJUOSCAQSSV-XHDPSFHLSA-N", "smiles": "CC1N(C(=O)SC1c1ccc(cc1)Cl)C(=NC1CCCCC1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"115.0543": "Theoretical m/z 115.054229, Mass diff 0 (0.62 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True", "116.06212": "Theoretical m/z 116.062054, Mass diff 0 (0.57 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False", "117.05739": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "125.01533": "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "133.06488": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "133.08878": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "140.04968": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.05769": "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N", "143.06068": "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2", "151.03107": "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True", "153.03435": "Theoretical m/z 153.03404, Mass diff -0.001 (0 ppm), Formula C11H5O", "159.06828": "Theoretical m/z 159.068414, Mass diff 0 (0 ppm), Formula C10H9NO", "168.05769": "Theoretical m/z 168.057453, Mass diff 0 (1.41 ppm), SMILES ClC1=CC=C(C=C1)CC(N)C, Annotation [C9H12ClN-H]+, Rule of HR True", "176.02615": "Theoretical m/z 176.026158, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)CC(NC)C, Annotation [C10H14ClN-7H]+, Rule of HR True", "194.03688": "Theoretical m/z 194.036722, Mass diff 0 (0.82 ppm), SMILES O=CNC(C)CC1=CC=C(Cl)C=C1, Annotation [C10H12ClNO-3H]+, Rule of HR True", "210.01369": "Theoretical m/z 210.013869, Mass diff 0 (0.85 ppm), SMILES ClC1=CC=C(C=C1)C(S)C(NC)C, Annotation [C10H14ClNS-5H]+, Rule of HR True", "228.02509": "Theoretical m/z 228.024443, Mass diff 0.001 (2.84 ppm), SMILES O=C1SC(C2=CC=C(Cl)C=C2)C(N1)C, Annotation [C10H10ClNOS+H]+, Rule of HR True"}, "num_peaks": "18", "compound_name": "Hexythiazox", "retention_time": 7.46046, "precursor_mz": 353.1096, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[115.0543, 1419536.0], [116.06212, 1728574.0], [117.05739, 141175.0], [125.01533, 77703.0], [132.08089, 464129.0], [133.06488, 142255.0], [133.08878, 1059309.0], [140.04968, 116606.0], [141.05769, 118308.0], [143.06068, 285902.0], [151.03107, 3098662.0], [153.03435, 252766.0], [159.06828, 444319.0], [168.05769, 6763262.0], [176.02615, 779438.0], [194.03688, 1165217.0], [210.01369, 101590.0], [228.02509, 203533.0]]}, {"scannumber": "6090", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H14N2O2S", "inchikey": "XIGAUIHYSDTJHW-UHFFFAOYSA-N", "smiles": "O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.07003": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04928": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "103.05439": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.05748": "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-2H]+, Rule of HR False", "118.06553": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "120.081": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "136.02161": "Theoretical m/z 136.021543, Mass diff 0 (0.49 ppm), SMILES N1=CSC=2C=CC=CC12, Annotation [C7H5NS+H]+, Rule of HR True", "148.0759": "Theoretical m/z 148.075687, Mass diff 0 (1.44 ppm), SMILES O=C(N(C=1C=CC=CC1)C)C, Annotation [C9H11NO-H]+, Rule of HR True", "152.01669": "Theoretical m/z 152.016462, Mass diff 0 (1.5 ppm), SMILES OC1=NC=2C=CC=CC2S1, Annotation [C7H5NOS+H]+, Rule of HR True"}, "num_peaks": "10", "compound_name": "Mefenacet", "retention_time": 7.143147, "precursor_mz": 299.0857, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 4904942.0], [93.07003, 396728.0], [95.04928, 309109.0], [103.05439, 240325.0], [105.05748, 315163.0], [118.06553, 748880.0], [120.081, 20302168.0], [136.02161, 2145909.0], [148.0759, 2833957.0], [152.01669, 272045.0]]}, {"scannumber": "1880", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H13NO7S", "inchikey": "KPUREKXXPHOJQT-UHFFFAOYSA-N", "smiles": "O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.0498": "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N", "94.02896": "Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO", "95.01298": "Theoretical m/z 95.012755, Mass diff 0 (2.36 ppm), SMILES O=CCC(=O)CC, Annotation [C5H8O2-5H]+, Rule of HR True", "104.01339": "Theoretical m/z 104.013639, Mass diff 0 (0 ppm), Formula C6H2NO", "107.0131": "Theoretical m/z 107.013304, Mass diff 0 (0 ppm), Formula C6H3O2", "108.02079": "Theoretical m/z 108.020578, Mass diff 0 (1.96 ppm), SMILES O=CCC(=O)CCC, Annotation [C6H10O2-6H]+, Rule of HR False", "111.04435": "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=C1CC(=O)CCC1, Annotation [C6H8O2-H]+, Rule of HR True", "119.01284": "Theoretical m/z 119.013304, Mass diff 0 (0 ppm), Formula C7H3O2", "122.02398": "Theoretical m/z 122.023655, Mass diff 0 (2.67 ppm), SMILES O=N(=O)C=1C=CC=CC1, Annotation [C6H5NO2-H]+, Rule of HR True", "136.03949": "Theoretical m/z 136.039853, Mass diff 0 (0 ppm), Formula C7H6NO2", "154.97983": "Theoretical m/z 154.98029, Mass diff 0 (0 ppm), Formula C6H3O3S", "166.0137": "Theoretical m/z 166.014033, Mass diff 0 (0 ppm), Formula C7H4NO4", "170.00336": "Theoretical m/z 170.003074, Mass diff -0.001 (0 ppm), Formula C13N", "182.0032": "Theoretical m/z 182.003211, Mass diff 0 (0.06 ppm), SMILES O=CC1=CC=C(C=C1)S(=O)(=O)C, Annotation [C8H8O3S-2H]+, Rule of HR False", "214.06305": "Theoretical m/z 214.062445, Mass diff 0.001 (2.83 ppm), SMILES O=C(C=1C=CC=CC1)C2C(=O)CCCC2=O, Annotation [C13H12O3-2H]+, Rule of HR False", "216.00862": "Theoretical m/z 216.008553, Mass diff -0.001 (0 ppm), Formula C14H2NO2", "227.99644": "Theoretical m/z 227.996128, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C(C=C1N(=O)=O)S(=O)(=O)C, Annotation [C8H7NO5S-H]+, Rule of HR True", "260.02258": "Theoretical m/z 260.022883, Mass diff 0 (0 ppm), Formula C9H10NO6S", "275.03772": "Theoretical m/z 275.037805, Mass diff 0 (0 ppm), Formula C14H11O4S", "293.04776": "Theoretical m/z 293.047809, Mass diff 0 (0.17 ppm), SMILES O=C(C1=CC=C(C=C1)S(=O)(=O)C)C2C(=O)CCCC2=O, Annotation [C14H14O5S-H]+, Rule of HR True"}, "num_peaks": "21", "compound_name": "Mesotrione", "retention_time": 4.438974, "precursor_mz": 340.0492, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.0498, 20384.0], [94.02896, 22521.0], [95.01298, 42541.0], [104.01339, 1414098.0], [107.0131, 68271.0], [108.02079, 22960.0], [111.04435, 27776.0], [119.01284, 29585.0], [122.02398, 38301.0], [136.03949, 15704.0], [154.97983, 175640.0], [166.0137, 179306.0], [170.00336, 47194.0], [182.0032, 34021.0], [214.06305, 78325.0], [216.00862, 81842.0], [227.99644, 875193.0], [260.02258, 25724.0], [275.03772, 37760.0], [293.04776, 19676.0], [294.05606, 18376.0]]}, {"scannumber": "2365", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H21N5OS", "inchikey": "DDUIUBPJPOKOMV-UHFFFAOYSA-N", "smiles": "COCCCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.03273": "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True", "103.03277": "Theoretical m/z 103.032446, Mass diff 0 (3.15 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S+H]+, Rule of HR True", "108.05575": "Theoretical m/z 108.055625, Mass diff 0 (1.16 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-5H]+, Rule of HR True", "116.0279": "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True", "125.0825": "Theoretical m/z 125.082177, Mass diff 0 (2.58 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-3H]+, Rule of HR True", "150.07768": "Theoretical m/z 150.077417, Mass diff 0 (1.75 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-3H]+, Rule of HR True", "152.09319": "Theoretical m/z 152.093067, Mass diff 0 (0.81 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-H]+, Rule of HR True", "156.03424": "Theoretical m/z 156.033847, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S-H]+, Rule of HR True", "156.05936": "Theoretical m/z 156.058999, Mass diff 0 (2.31 ppm), SMILES N=C(SC)NC=NC(C)C, Annotation [C6H13N3S-3H]+, Rule of HR True", "158.04967": "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True", "170.04977": "Theoretical m/z 170.049488, Mass diff 0 (1.66 ppm), SMILES N=C1NC(N=C(SC)N1)=NC, Annotation [C5H9N5S-H]+, Rule of HR True", "198.08067": "Theoretical m/z 198.080783, Mass diff 0 (0.57 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S-H]+, Rule of HR True", "212.09639": "Theoretical m/z 212.096439, Mass diff 0 (0.23 ppm), SMILES N=1C(=NC)NC(=NC(C)C)NC1SC, Annotation [C8H15N5S-H]+, Rule of HR True", "230.10741": "Theoretical m/z 230.107008, Mass diff 0 (1.75 ppm), SMILES N=C1NC(N=C(SC)N1)=NCCCOC, Annotation [C8H15N5OS+H]+, Rule of HR True", "240.1284": "Theoretical m/z 240.127735, Mass diff 0.001 (2.77 ppm), SMILES N=1C(=NCCC)NC(=NC(C)C)NC1SC, Annotation [C10H19N5S-H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Methoprotryne", "retention_time": 4.953537, "precursor_mz": 272.1545, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.03273, 1224280.0], [103.03277, 469421.0], [108.05575, 1098439.0], [116.0279, 2387399.0], [125.0825, 7238442.0], [150.07768, 1073510.0], [152.09319, 544524.0], [156.03424, 386143.0], [156.05936, 523005.0], [158.04967, 579874.0], [170.04977, 30639952.0], [198.08067, 12326767.0], [212.09639, 2176296.0], [230.10741, 452827.0], [240.1284, 1276547.0]]}, {"scannumber": "1932", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H14N4OS", "inchikey": "FOXFZRUHNHCZPX-UHFFFAOYSA-N", "smiles": "CSc1nnc(c(=O)n1N)C(C)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.08886": "Theoretical m/z 85.088601, Mass diff 0 (3.05 ppm), SMILES N=CC(C)(C)C, Annotation [C5H11N]+, Rule of HR False", "87.00137": "Theoretical m/z 87.001146, Mass diff 0 (2.58 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-3H]+, Rule of HR True", "89.01718": "Theoretical m/z 89.016796, Mass diff 0 (4.32 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-H]+, Rule of HR True", "95.06072": "Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2", "96.04461": "Theoretical m/z 96.044389, Mass diff 0 (2.3 ppm), SMILES O=CC(=N)C(C)C, Annotation [C5H9NO-3H]+, Rule of HR True", "97.06514": "Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O=CCC(C)(C)C, Annotation [C6H12O-3H]+, Rule of HR True", "99.09205": "Theoretical m/z 99.091671, Mass diff 0 (3.83 ppm), SMILES N(N)=CC(C)(C)C, Annotation [C5H12N2-H]+, Rule of HR True", "104.02791": "Theoretical m/z 104.027691, Mass diff 0 (2.11 ppm), SMILES N=C(SC)NN, Annotation [C2H7N3S-H]+, Rule of HR True", "109.07641": "Theoretical m/z 109.076021, Mass diff 0 (3.57 ppm), SMILES N(N=CC(C)(C)C)=C, Annotation [C6H12N2-3H]+, Rule of HR True", "110.06014": "Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=CC(=N)C(C)(C)C, Annotation [C6H11NO-3H]+, Rule of HR True", "114.03733": "Theoretical m/z 114.037745, Mass diff 0 (0 ppm), Formula C5H8NS", "114.99636": "Theoretical m/z 114.996057, Mass diff 0 (2.64 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-3H]+, Rule of HR True", "117.01186": "Theoretical m/z 117.011707, Mass diff 0 (1.31 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-H]+, Rule of HR True", "123.05569": "Theoretical m/z 123.055282, Mass diff 0 (3.32 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-5H]+, Rule of HR True", "124.08718": "Theoretical m/z 124.087472, Mass diff 0 (0 ppm), Formula C6H10N3", "125.07124": "Theoretical m/z 125.070932, Mass diff 0 (2.46 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-3H]+, Rule of HR True", "125.0825": "Theoretical m/z 125.082721, Mass diff 0 (0 ppm), Formula C5H9N4", "126.10277": "Theoretical m/z 126.103122, Mass diff 0 (0 ppm), Formula C6H12N3", "131.03888": "Theoretical m/z 131.038593, Mass diff 0 (2.19 ppm), SMILES N(N=C(SC)NN)=C, Annotation [C3H8N4S-H]+, Rule of HR True", "139.03265": "Theoretical m/z 139.032439, Mass diff 0 (1.52 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-5H]+, Rule of HR True", "139.09824": "Theoretical m/z 139.097818, Mass diff 0 (3.04 ppm), SMILES N(N=CC(C)(C)C)=CNN, Annotation [C6H14N4-3H]+, Rule of HR True", "141.04825": "Theoretical m/z 141.048089, Mass diff 0 (1.14 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-3H]+, Rule of HR True", "143.06389": "Theoretical m/z 143.063739, Mass diff 0 (1.05 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-H]+, Rule of HR True", "145.05458": "Theoretical m/z 145.054792, Mass diff 0 (0 ppm), Formula C4H9N4S", "153.07755": "Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES O=C1C(=NN=CN1N)C(C)C, Annotation [C6H10N4O-H]+, Rule of HR True", "154.04378": "Theoretical m/z 154.043893, Mass diff 0 (0 ppm), Formula C6H8N3S", "155.06427": "Theoretical m/z 155.063745, Mass diff 0.001 (3.39 ppm), SMILES N(N=CC(C)(C)C)=CSC, Annotation [C7H14N2S-3H]+, Rule of HR True", "156.05936": "Theoretical m/z 156.059543, Mass diff 0 (0 ppm), Formula C6H10N3S", "157.04344": "Theoretical m/z 157.043559, Mass diff 0 (0 ppm), Formula C6H9N2OS", "157.05453": "Theoretical m/z 157.054792, Mass diff 0 (0 ppm), Formula C5H9N4S", "168.02261": "Theoretical m/z 168.023158, Mass diff 0 (0 ppm), Formula C6H6N3OS", "170.07477": "Theoretical m/z 170.07464, Mass diff 0 (0.77 ppm), SMILES N(N=C(SC)N)=CC(C)(C)C, Annotation [C7H15N3S-3H]+, Rule of HR True", "171.05882": "Theoretical m/z 171.058658, Mass diff 0 (0.95 ppm), SMILES O=CC(=NN=CS)C(C)(C)C, Annotation [C7H12N2OS-H]+, Rule of HR True", "171.07022": "Theoretical m/z 171.069894, Mass diff 0 (1.9 ppm), SMILES SC(=NN=CC(C)(C)C)NN, Annotation [C6H14N4S-3H]+, Rule of HR True", "182.03879": "Theoretical m/z 182.038263, Mass diff 0.001 (2.9 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-3H]+, Rule of HR True", "184.05394": "Theoretical m/z 184.053913, Mass diff 0 (0.15 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-H]+, Rule of HR True", "187.10153": "Theoretical m/z 187.101184, Mass diff 0 (1.85 ppm), SMILES N(N=C(SC)NN)=CC(C)(C)C, Annotation [C7H16N4S-H]+, Rule of HR True", "215.09644": "Theoretical m/z 215.096113, Mass diff 0 (1.52 ppm), SMILES O=C1C(=NN=C(SC)N1N)C(C)(C)C, Annotation [C8H14N4OS+H]+, Rule of HR True"}, "num_peaks": "62", "compound_name": "Metribuzin", "retention_time": 4.458099, "precursor_mz": 215.0965, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.08886, 22454.0], [87.00137, 169483.0], [88.00926, 84542.0], [89.01718, 426359.0], [95.06072, 92527.0], [96.04461, 50118.0], [97.06514, 96987.0], [98.05901, 20223.0], [99.09205, 39234.0], [104.02791, 100681.0], [108.06841, 101836.0], [109.07641, 56085.0], [110.06014, 53533.0], [110.08431, 26239.0], [114.03733, 55997.0], [114.99636, 118244.0], [115.0202, 36933.0], [116.01549, 91102.0], [117.01186, 22228.0], [123.05569, 75674.0], [123.07951, 19671.0], [124.06344, 40346.0], [124.08718, 18832.0], [125.07124, 54613.0], [125.0825, 115086.0], [126.10277, 28501.0], [129.03598, 19818.0], [130.03105, 252134.0], [131.0276, 22354.0], [131.03888, 1631897.0], [139.03265, 27241.0], [139.09824, 52072.0], [140.04034, 101100.0], [141.03566, 33429.0], [141.04825, 19469.0], [143.06389, 91872.0], [144.03552, 36694.0], [145.05458, 227341.0], [147.91982, 56049.0], [147.93188, 52360.0], [147.93575, 42677.0], [147.94106, 55028.0], [153.07755, 94895.0], [154.04378, 27710.0], [155.05132, 25496.0], [155.06427, 49916.0], [156.05936, 708006.0], [157.04344, 120558.0], [157.05453, 30768.0], [168.02261, 18988.0], [170.07477, 29338.0], [171.05882, 968992.0], [171.07022, 30976.0], [171.08282, 34546.0], [172.07808, 172693.0], [173.50877, 74710.0], [182.03879, 33707.0], [183.04619, 29308.0], [184.05394, 333698.0], [186.08231, 47791.0], [187.10153, 1851092.0], [215.09644, 112225.0]]}, {"scannumber": "2407", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5S", "inchikey": "AAEVYOVXGOFMJO-UHFFFAOYSA-N", "smiles": "CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "91.03273": "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True", "96.05572": "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3", "102.03746": "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True", "113.0825": "Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4", "116.0279": "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CNC(=N)SC, Annotation [C3H7N3S-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True", "144.05917": "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(S)NC=NC(C)C, Annotation [C5H11N3S-H]+, Rule of HR True", "158.04646": "Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5", "158.04967": "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True", "186.08095": "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(S)NC(=NC(C)C)N1, Annotation [C6H11N5S+H]+, Rule of HR True", "200.09659": "Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S+H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Prometryne", "retention_time": 4.990861, "precursor_mz": 242.1439, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 4457818.0], [91.03273, 8009682.0], [96.05572, 6069758.0], [102.03746, 367626.0], [110.04619, 4165152.0], [110.0716, 444450.0], [113.0825, 1093208.0], [116.0279, 11189147.0], [138.07761, 4951850.0], [144.05917, 3781341.0], [158.04646, 408855.0], [158.04967, 34215304.0], [173.50693, 425480.0], [186.08095, 16656961.0], [200.09659, 2036050.0]]}, {"scannumber": "8415", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H25N2OClS", "inchikey": "DWFZBUWUXWZWKD-UHFFFAOYSA-N", "smiles": "O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"147.11726": "Theoretical m/z 147.116825, Mass diff 0 (2.96 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True", "309.0834": "Theoretical m/z 309.082289, Mass diff 0.001 (3.6 ppm), SMILES O=C1NN=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C1Cl, Annotation [C15H17ClN2OS+H]+, Rule of HR True", "365.14478": "Theoretical m/z 365.14488, Mass diff 0 (0.27 ppm), SMILES O=C1C(Cl)=C(SCC2=CC=C(C=C2)C(C)(C)C)C=NN1C(C)(C)C, Annotation [C19H25ClN2OS+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Pyridaben", "retention_time": 7.556859, "precursor_mz": 365.1459, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[147.11726, 1746679.0], [309.0834, 39061400.0], [365.14478, 6893662.0]]}, {"scannumber": "1608", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H15N5S", "inchikey": "MGLWZSOBALDPEK-UHFFFAOYSA-N", "smiles": "CCN=c1nc(SC)[nH]c(=NCC)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.03273": "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True", "96.05597": "Theoretical m/z 96.05562, Mass diff 0 (3.65 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True", "102.03746": "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS", "113.0825": "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=CNC(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True", "116.0279": "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True", "124.08718": "Theoretical m/z 124.086923, Mass diff 0 (2.07 ppm), SMILES N(=CNC=NCC)CC, Annotation [C6H13N3-3H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1N=CNC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True", "144.05917": "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(SC)NC=NCC, Annotation [C5H11N3S-H]+, Rule of HR True", "158.04967": "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True", "166.10905": "Theoretical m/z 166.108722, Mass diff 0 (1.97 ppm), SMILES N1=CNC(=NCC)NC1=NCC, Annotation [C7H13N5-H]+, Rule of HR True", "186.08095": "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(SC)NC(=NCC)N1, Annotation [C6H11N5S+H]+, Rule of HR True", "214.11266": "Theoretical m/z 214.112089, Mass diff 0.001 (2.67 ppm), SMILES N=1C(=NCC)NC(=NCC)NC1SC, Annotation [C8H15N5S+H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Simetryn", "retention_time": 3.75983, "precursor_mz": 214.1124, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.03273, 299056.0], [96.05597, 10435853.0], [102.03746, 159989.0], [113.0825, 349517.0], [116.0279, 6039216.0], [124.08718, 4340512.0], [138.07761, 424357.0], [144.05917, 2698291.0], [158.04967, 123923.0], [166.10905, 576911.0], [186.08095, 411980.0], [214.11266, 506708.0]]}, {"scannumber": "2110", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H10N4O3Cl2F2S", "inchikey": "OORLZFUTLGXMEF-UHFFFAOYSA-N", "smiles": "Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.03084": "Theoretical m/z 92.030633, Mass diff 0 (2.25 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True", "109.9793": "Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN", "111.99506": "Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN", "127.99009": "Theoretical m/z 127.990316, Mass diff 0 (0 ppm), Formula C5H3ClNO", "136.99023": "Theoretical m/z 136.990651, Mass diff 0 (0 ppm), Formula C6H2ClN2", "139.00583": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "145.95616": "Theoretical m/z 145.956429, Mass diff 0 (0 ppm), Formula C5H2Cl2N", "146.00066": "Theoretical m/z 146.000881, Mass diff 0 (0 ppm), Formula C5H5ClNO2", "146.96414": "Theoretical m/z 146.964055, Mass diff -0.001 (0 ppm), Formula H2Cl2FN4", "149.04001": "Theoretical m/z 149.039521, Mass diff 0 (3.28 ppm), SMILES O=C1NN=C(N1C(F)F)C, Annotation [C4H5F2N3O]+, Rule of HR False", "155.00107": "Theoretical m/z 155.001671, Mass diff 0 (0 ppm), Formula CHF2N4O3", "157.95639": "Theoretical m/z 157.95588, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(N)C(Cl)=C1, Annotation [C6H5Cl2N-3H]+, Rule of HR True", "163.96677": "Theoretical m/z 163.96745, Mass diff 0 (0 ppm), Formula HClF2N3O3", "172.96719": "Theoretical m/z 172.966775, Mass diff 0 (2.4 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-3H]+, Rule of HR True", "173.95125": "Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO", "173.97466": "Theoretical m/z 173.9746, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-2H]+, Rule of HR False", "175.96661": "Theoretical m/z 175.966994, Mass diff 0 (0 ppm), Formula C6H4Cl2NO", "178.01723": "Theoretical m/z 178.0172, Mass diff -0.001 (0 ppm), Formula C8H5ClN3", "180.03255": "Theoretical m/z 180.03285, Mass diff 0 (0 ppm), Formula C8H7ClN3", "182.01176": "Theoretical m/z 182.012114, Mass diff 0 (0 ppm), Formula C7H5ClN3O", "186.98276": "Theoretical m/z 186.983434, Mass diff 0 (0 ppm), Formula C2H2ClF2N4O2", "190.97755": "Theoretical m/z 190.977893, Mass diff 0 (0 ppm), Formula C6H5Cl2N2O", "198.94617": "Theoretical m/z 198.946044, Mass diff 0 (0.63 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-5H]+, Rule of HR True", "200.96233": "Theoretical m/z 200.961694, Mass diff 0.001 (3.16 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-3H]+, Rule of HR True", "212.00275": "Theoretical m/z 212.00338, Mass diff 0 (0 ppm), Formula C10H8Cl2N", "213.9933": "Theoretical m/z 213.993326, Mass diff 0 (0.12 ppm), SMILES ClC=1C=C(Cl)C(=CC1N)NN=CC, Annotation [C8H9Cl2N3-3H]+, Rule of HR True", "218.9523": "Theoretical m/z 218.952821, Mass diff 0 (0 ppm), Formula C7H2Cl2FN2O", "221.02235": "Theoretical m/z 221.023013, Mass diff 0 (0 ppm), Formula C9H6ClN4O", "222.03113": "Theoretical m/z 222.031494, Mass diff 0 (0 ppm), Formula C9H5FN3O3", "223.03876": "Theoretical m/z 223.039806, Mass diff 0 (0 ppm), Formula C6H9ClFN4O2", "226.96516": "Theoretical m/z 226.965973, Mass diff 0 (0 ppm), Formula C8HClFN2O3", "232.00861": "Theoretical m/z 232.008921, Mass diff 0 (0 ppm), Formula C8H5ClF2N3O", "245.96388": "Theoretical m/z 245.964863, Mass diff 0 (0 ppm), Formula C5H4Cl2F2N3O2", "246.97118": "Theoretical m/z 246.972201, Mass diff 0 (0 ppm), Formula C8H2ClF2N2O3", "256.99966": "Theoretical m/z 256.999134, Mass diff 0.001 (2.05 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O-H]+, Rule of HR True", "258.00772": "Theoretical m/z 258.006959, Mass diff 0.001 (2.95 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O]+, Rule of HR False", "271.01935": "Theoretical m/z 271.019281, Mass diff 0 (0.26 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-3H]+, Rule of HR True", "273.035": "Theoretical m/z 273.034931, Mass diff 0 (0.25 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-H]+, Rule of HR True", "279.98544": "Theoretical m/z 279.98506, Mass diff 0 (1.36 ppm), SMILES O=C1N(N=CN1C(F)F)C2=CC=C(Cl)C=C2Cl, Annotation [C9H5Cl2F2N3O+H]+, Rule of HR True", "286.99054": "Theoretical m/z 286.989709, Mass diff 0.001 (2.89 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-3H]+, Rule of HR True", "287.99789": "Theoretical m/z 287.997534, Mass diff 0 (1.24 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-2H]+, Rule of HR False", "289.03033": "Theoretical m/z 289.030385, Mass diff 0 (0 ppm), Formula C10H8ClF2N4O2", "306.99692": "Theoretical m/z 306.99596, Mass diff 0.001 (3.13 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H8Cl2F2N4O-H]+, Rule of HR True", "336.99271": "Theoretical m/z 336.992353, Mass diff 0 (1.06 ppm), SMILES O=C1NC(=NN1C2=CC(NS(=O)(=O)C)=C(Cl)C=C2Cl)C, Annotation [C10H10Cl2N4O3S+H]+, Rule of HR True"}, "num_peaks": "48", "compound_name": "Sulfentrazone", "retention_time": 4.825635, "precursor_mz": 386.99, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.03084, 36986.0], [109.9793, 24541.0], [111.99506, 13105.0], [127.99009, 18850.0], [136.99023, 73690.0], [139.00583, 127950.0], [145.95616, 142592.0], [146.00066, 61013.0], [146.96414, 17631.0], [149.04001, 58665.0], [155.00107, 516575.0], [157.95639, 179021.0], [163.96677, 638082.0], [172.96719, 294246.0], [173.50693, 15383.0], [173.95125, 25670.0], [173.97466, 222766.0], [175.96661, 26415.0], [178.01723, 464585.0], [180.03255, 13838.0], [182.01176, 108423.0], [186.98276, 774653.0], [190.97755, 43534.0], [198.94617, 336099.0], [200.96233, 30494.0], [212.00275, 22753.0], [213.9933, 128858.0], [218.9523, 26640.0], [221.02235, 12118.0], [222.03113, 12834.0], [223.03876, 132014.0], [226.96516, 14865.0], [232.00861, 308335.0], [245.96388, 122236.0], [246.97118, 31675.0], [256.99966, 41655.0], [258.00772, 138182.0], [271.01935, 68960.0], [272.02798, 110904.0], [273.035, 1123625.0], [274.04276, 16257.0], [279.98544, 298347.0], [286.99054, 64325.0], [287.99789, 19349.0], [289.03033, 15241.0], [306.99692, 72556.0], [308.00412, 68794.0], [336.99271, 19232.0]]}, {"scannumber": "2407", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5S", "inchikey": "IROINLKCQGIITA-UHFFFAOYSA-N", "smiles": "CCN=c1nc([nH]c(n1)SC)NC(C)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "91.03273": "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True", "102.03746": "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "113.0825": "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True", "116.0279": "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CN=C(SC)N, Annotation [C3H7N3S-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True", "144.05917": "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N(C=NCC)=C(SC)N, Annotation [C5H11N3S-H]+, Rule of HR True", "158.04646": "Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5", "158.04967": "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N1)N, Annotation [C4H7N5S+H]+, Rule of HR True", "186.08095": "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=1C(N=C(N)NC1SC)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True", "200.09659": "Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(S)NC(=N1)NC(C)(C)C, Annotation [C7H13N5S+H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Terbutryn", "retention_time": 4.990861, "precursor_mz": 242.1439, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 4457818.0], [91.03273, 8009682.0], [96.05572, 6069758.0], [102.03746, 367626.0], [110.04619, 4165152.0], [110.0716, 444450.0], [113.0825, 1093208.0], [116.0279, 11189147.0], [138.07761, 4951850.0], [144.05917, 3781341.0], [158.04646, 408855.0], [158.04967, 34215304.0], [173.50693, 425480.0], [186.08095, 16656961.0], [200.09659, 2036050.0]]}, {"scannumber": "1232", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H7N3S", "inchikey": "WJCNZQLZVWNLKY-UHFFFAOYSA-N", "smiles": "c1scc(n1)c1nc2c([nH]1)cccc2", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "131.06062": "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True", "143.06068": "Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True", "158.07153": "Theoretical m/z 158.071277, Mass diff 0 (1.6 ppm), SMILES N(=C)CC1=NC=2C=CC=CC2N1, Annotation [C9H9N3-H]+, Rule of HR True", "170.07179": "Theoretical m/z 170.071277, Mass diff 0.001 (3.01 ppm), SMILES N(=C)C(=C)C1=NC=2C=CC=CC2N1, Annotation [C10H9N3-H]+, Rule of HR True", "175.03255": "Theoretical m/z 175.032444, Mass diff 0 (0.61 ppm), SMILES SC=CC1=NC=2C=CC=CC2N1, Annotation [C9H8N2S-H]+, Rule of HR True", "202.04396": "Theoretical m/z 202.043348, Mass diff 0.001 (3.03 ppm), SMILES N1=CSC=C1C2=NC3=CC=CC=C3N2, Annotation [C10H7N3S+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Thiabendazole", "retention_time": 2.44406, "precursor_mz": 202.0437, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.0498, 482307.0], [131.06062, 3699935.0], [143.06068, 408061.0], [158.07153, 301732.0], [170.07179, 139529.0], [175.03255, 9873992.0], [202.04396, 3731232.0]]}, {"scannumber": "1685", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H9N4ClS", "inchikey": "HOKKPVIRMVDYPB-UHFFFAOYSA-N", "smiles": "N#CN=C1SCCN1Cc1ccc(nc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"90.03403": "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-3H]+, Rule of HR True", "91.04182": "Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-2H]+, Rule of HR False", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "126.01085": "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True"}, "num_peaks": "6", "compound_name": "Thiacloprid", "retention_time": 4.159843, "precursor_mz": 253.0315, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.03403, 1177314.0], [91.04182, 256154.0], [98.99973, 1052050.0], [108.0446, 146293.0], [126.01085, 11655971.0], [144.02113, 633179.0]]}, {"scannumber": "1108", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H10N5O3ClS", "inchikey": "NWWZPOKUUAIXIW-UHFFFAOYSA-N", "smiles": "CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"131.96729": "Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True", "174.9729": "Theoretical m/z 174.972741, Mass diff 0 (0.91 ppm), SMILES ClC1=NC=C(S1)CNCO, Annotation [C5H7ClN2OS-3H]+, Rule of HR True", "181.0547": "Theoretical m/z 181.054792, Mass diff 0 (0 ppm), Formula C7H9N4S", "211.06477": "Theoretical m/z 211.064808, Mass diff 0 (0.18 ppm), SMILES N=C1N(C)COCN1CC=2SC=NC2, Annotation [C8H12N4OS-H]+, Rule of HR True", "245.02655": "Theoretical m/z 245.025837, Mass diff 0.001 (2.91 ppm), SMILES ClC1=NC=C(S1)CN2C(=N)N(C)COC2, Annotation [C8H11ClN4OS-H]+, Rule of HR True", "248.02554": "Theoretical m/z 248.02605, Mass diff 0 (0 ppm), Formula C8H11ClN3O2S", "292.02722": "Theoretical m/z 292.026564, Mass diff 0.001 (2.25 ppm), SMILES O=N(=O)N=C1N(C)COCN1CC=2SC(Cl)=NC2, Annotation [C8H10ClN5O3S+H]+, Rule of HR True"}, "num_peaks": "10", "compound_name": "Thiamethoxam", "retention_time": 2.35524, "precursor_mz": 292.0273, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[131.96729, 856494.0], [174.9729, 61417.0], [180.04681, 65222.0], [181.0547, 129376.0], [210.05699, 499700.0], [211.06477, 3262623.0], [245.02655, 33196.0], [246.0343, 359117.0], [248.02554, 112237.0], [292.02722, 584625.0]]}, {"scannumber": "2638", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H7N3S", "inchikey": "DQJCHOQLCLEDLL-UHFFFAOYSA-N", "smiles": "Cc1cccc2c1n1cnnc1s2", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.0498": "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N", "109.01101": "Theoretical m/z 109.010646, Mass diff 0 (3.33 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True", "119.06059": "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2", "129.04501": "Theoretical m/z 129.044723, Mass diff 0 (2.23 ppm), SMILES N=CNC=1C=CC=CC1C, Annotation [C8H10N2-5H]+, Rule of HR True", "130.04021": "Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3", "136.02161": "Theoretical m/z 136.021549, Mass diff 0 (0.45 ppm), SMILES S1C=2C=CC=CC2NC1, Annotation [C7H7NS-H]+, Rule of HR True", "137.01691": "Theoretical m/z 137.017344, Mass diff 0 (0 ppm), Formula C6H5N2S", "163.03258": "Theoretical m/z 163.032444, Mass diff 0 (0.84 ppm), SMILES N=C1SC2=CC=CC(=C2N1)C, Annotation [C8H8N2S-H]+, Rule of HR True", "190.04391": "Theoretical m/z 190.043348, Mass diff 0.001 (2.96 ppm), SMILES N=1N=C2SC3=CC=CC(=C3N2C1)C, Annotation [C9H7N3S+H]+, Rule of HR True"}, "num_peaks": "10", "compound_name": "Tricyclazole", "retention_time": 5.514598, "precursor_mz": 190.0439, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.0498, 1103195.0], [109.01101, 3220386.0], [119.06059, 619856.0], [127.02138, 192273.0], [129.04501, 178061.0], [130.04021, 316945.0], [136.02161, 16492967.0], [137.01691, 212259.0], [163.03258, 14491751.0], [190.04391, 4390148.0]]}, {"scannumber": "2801", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12N2OCl2", "inchikey": "NHOWDZOIZKMVAI-KRWDZBQOSA-N", "smiles": "Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"129.01041": "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00581": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "140.02657": "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN", "149.01559": "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True", "156.06877": "Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2", "157.07619": "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2", "164.0265": "Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True", "165.07053": "Theoretical m/z 165.070425, Mass diff -0.001 (0 ppm), Formula C13H9", "178.07843": "Theoretical m/z 178.07825, Mass diff -0.001 (0 ppm), Formula C14H10", "183.0555": "Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True", "185.07138": "Theoretical m/z 185.070942, Mass diff 0 (2.37 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-H]+, Rule of HR True", "189.07033": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "192.02161": "Theoretical m/z 192.021066, Mass diff 0.001 (2.83 ppm), SMILES ClC=1C=CC=CC1C(O)C(=C)C=N, Annotation [C10H10ClNO-3H]+, Rule of HR True", "192.04518": "Theoretical m/z 192.044882, Mass diff 0 (1.55 ppm), SMILES ClC=1C=CC=CC1CCC=NC=N, Annotation [C10H11ClN2-2H]+, Rule of HR False", "199.0313": "Theoretical m/z 199.030908, Mass diff 0 (1.97 ppm), SMILES ClC=1C=CC=CC1CC=2C=CC=CC2, Annotation [C13H11Cl-3H]+, Rule of HR True", "204.08092": "Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N", "205.06487": "Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O", "206.07339": "Theoretical m/z 206.073652, Mass diff 0 (0 ppm), Formula C12H13ClN", "216.08105": "Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N", "217.06558": "Theoretical m/z 217.06534, Mass diff -0.001 (0 ppm), Formula C16H9O", "219.0323": "Theoretical m/z 219.031971, Mass diff 0 (1.5 ppm), SMILES ClC=1C=CC=CC1C(O)C=2C=NC=NC2, Annotation [C11H9ClN2O-H]+, Rule of HR True", "223.03162": "Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True", "225.04663": "Theoretical m/z 225.046548, Mass diff 0 (0.36 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-3H]+, Rule of HR True", "231.0923": "Theoretical m/z 231.092223, Mass diff -0.001 (0 ppm), Formula C16H11N2", "232.07594": "Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO", "232.99239": "Theoretical m/z 232.991937, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-3H]+, Rule of HR True", "235.00783": "Theoretical m/z 235.007587, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True", "238.04195": "Theoretical m/z 238.041808, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-5H]+, Rule of HR True", "240.05751": "Theoretical m/z 240.057458, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-3H]+, Rule of HR True", "241.04176": "Theoretical m/z 241.041467, Mass diff 0 (1.22 ppm), SMILES ClC=1C=CC=CC1C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13ClO-3H]+, Rule of HR True", "243.09258": "Theoretical m/z 243.091668, Mass diff 0.001 (3.75 ppm), SMILES N=1C=NC=C(C1)C(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2-3H]+, Rule of HR True", "250.04214": "Theoretical m/z 250.041808, Mass diff 0 (1.33 ppm), SMILES ClC=1C=CC=CC1C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClN-5H]+, Rule of HR True", "251.0031": "Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10Cl2O-H]+, Rule of HR True", "251.02657": "Theoretical m/z 251.026368, Mass diff -0.001 (0 ppm), Formula C16H8ClO", "252.03401": "Theoretical m/z 252.033647, Mass diff 0 (1.44 ppm), SMILES ClC=1C=CC=CC1C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15ClO-6H]+, Rule of HR False", "259.00827": "Theoretical m/z 259.007593, Mass diff 0.001 (2.62 ppm), SMILES ClC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12Cl2-3H]+, Rule of HR True", "259.08661": "Theoretical m/z 259.086603, Mass diff 0 (0.03 ppm), SMILES OC(C=1C=NC=NC1)(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2O-3H]+, Rule of HR True", "266.03717": "Theoretical m/z 266.036712, Mass diff 0 (1.72 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-5H]+, Rule of HR True", "267.04504": "Theoretical m/z 267.044537, Mass diff 0 (1.88 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-4H]+, Rule of HR False", "267.06848": "Theoretical m/z 267.068353, Mass diff 0 (0.48 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15ClN2-3H]+, Rule of HR True", "268.05276": "Theoretical m/z 268.052362, Mass diff 0 (1.49 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-3H]+, Rule of HR True", "276.03445": "Theoretical m/z 276.034137, Mass diff 0 (1.13 ppm), SMILES ClC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13Cl2N-H]+, Rule of HR True", "277.0527": "Theoretical m/z 277.052698, Mass diff 0 (0.01 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-3H]+, Rule of HR True", "279.06857": "Theoretical m/z 279.068348, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-H]+, Rule of HR True"}, "num_peaks": "60", "compound_name": "Fenarimol", "retention_time": 6.876775, "precursor_mz": 331.0412, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[129.01041, 62692.0], [138.99483, 4713270.0], [139.00581, 348352.0], [140.02657, 87193.0], [149.01559, 101793.0], [156.06877, 160067.0], [157.07619, 145321.0], [160.97346, 447898.0], [161.97681, 363570.0], [164.0265, 120667.0], [165.07053, 109460.0], [178.07843, 118150.0], [183.0555, 74353.0], [184.06332, 56066.0], [185.07138, 63091.0], [189.07033, 2498508.0], [192.02161, 92048.0], [192.04518, 47251.0], [199.0313, 150848.0], [200.03886, 96007.0], [203.07297, 92058.0], [204.08092, 678200.0], [205.06487, 253030.0], [205.08929, 197254.0], [206.07339, 64967.0], [212.03918, 81877.0], [216.08105, 187436.0], [217.06558, 157687.0], [219.0323, 135275.0], [220.0406, 48463.0], [223.03162, 1274143.0], [224.03886, 340107.0], [225.04663, 54849.0], [231.0923, 53552.0], [232.07594, 380360.0], [232.09967, 52199.0], [232.99239, 244669.0], [233.08405, 997290.0], [235.00783, 124586.0], [238.04195, 729158.0], [240.05751, 690775.0], [241.04176, 517674.0], [241.06586, 115853.0], [242.08463, 143951.0], [243.09258, 198185.0], [250.04214, 378960.0], [251.0031, 434485.0], [251.02657, 76166.0], [251.05006, 585923.0], [252.03401, 1565574.0], [259.00827, 2379846.0], [259.08661, 47950.0], [266.03717, 318342.0], [267.04504, 216878.0], [267.06848, 215642.0], [268.05276, 3869425.0], [276.03445, 91579.0], [277.0527, 143152.0], [278.06161, 515869.0], [279.06857, 114232.0]]}, {"scannumber": "3202", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H17N4Cl", "inchikey": "RQDJADAKIFFEKQ-IBGZPJMESA-N", "smiles": "N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "139.0309": "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True", "155.06064": "Theoretical m/z 155.060378, Mass diff 0 (1.69 ppm), SMILES N#CC(C=1C=CC=CC1)(C)CN, Annotation [C10H12N2-5H]+, Rule of HR True", "163.0309": "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl"}, "num_peaks": "9", "compound_name": "Fenbuconazole", "retention_time": 7.045859, "precursor_mz": 337.1223, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 491858.0], [91.05441, 1708709.0], [103.05439, 763259.0], [125.01532, 31583906.0], [128.062, 614101.0], [129.07021, 1018109.0], [139.0309, 716816.0], [155.06064, 335216.0], [163.0309, 736285.0]]}, {"scannumber": "3422", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H8N5OCl2F", "inchikey": "IJJVMEJXYNJXOJ-UHFFFAOYSA-N", "smiles": "Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"108.02471": "Theoretical m/z 108.0244, Mass diff 0 (2.87 ppm), SMILES FC1=CC=C(N)C=C1, Annotation [C6H6FN-3H]+, Rule of HR True", "123.99523": "Theoretical m/z 123.994851, Mass diff 0 (3.05 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True", "126.03514": "Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO", "158.97679": "Theoretical m/z 158.976831, Mass diff -0.001 (0 ppm), Formula C7H5Cl2", "163.03033": "Theoretical m/z 163.030216, Mass diff 0 (0.7 ppm), SMILES O=C1NC=NC=2C=CC(F)=CC12, Annotation [C8H5FN2O-H]+, Rule of HR True", "181.04097": "Theoretical m/z 181.040188, Mass diff -0.001 (0 ppm), Formula C11H5N2O", "243.01224": "Theoretical m/z 243.012529, Mass diff 0 (0 ppm), Formula C13H5ClFN2", "244.01985": "Theoretical m/z 244.019867, Mass diff -0.001 (0 ppm), Formula C16H3FNO", "251.97818": "Theoretical m/z 251.978308, Mass diff 0 (0 ppm), Formula C12H5Cl2FN", "272.01474": "Theoretical m/z 272.014716, Mass diff 0 (0.09 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3, Annotation [C14H8ClFN2O-2H]+, Rule of HR False", "278.98978": "Theoretical m/z 278.988672, Mass diff 0.001 (3.97 ppm), SMILES FC1=CC=C(N=CNC2=CC=C(Cl)C=C2Cl)C=C1, Annotation [C13H9Cl2FN2-3H]+, Rule of HR True", "279.97287": "Theoretical m/z 279.97268, Mass diff 0 (0.68 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1Cl)C=2C=CC=C(F)C2, Annotation [C13H8Cl2FNO-3H]+, Rule of HR True", "306.98392": "Theoretical m/z 306.98357, Mass diff 0 (1.14 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3Cl, Annotation [C14H7Cl2FN2O-H]+, Rule of HR True", "313.02911": "Theoretical m/z 313.02868, Mass diff 0 (1.37 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3, Annotation [C15H10ClFN4O-3H]+, Rule of HR True", "331.97888": "Theoretical m/z 331.978825, Mass diff 0 (0.16 ppm), SMILES O=C(C=1C=CC=C(F)C1)N(C2=CC=C(Cl)C=C2Cl)CNC=N, Annotation [C15H12Cl2FN3O-7H]+, Rule of HR True", "349.00613": "Theoretical m/z 349.005359, Mass diff 0.001 (2.21 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3Cl, Annotation [C15H9Cl2FN4O-H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Fluquinconazole", "retention_time": 7.093534, "precursor_mz": 376.0173, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[108.02471, 848273.0], [123.99523, 983397.0], [126.03514, 85852.0], [158.97679, 294325.0], [163.03033, 1264696.0], [181.04097, 120423.0], [195.05714, 105799.0], [243.01224, 134077.0], [244.01985, 783328.0], [251.97818, 94741.0], [272.01474, 3792436.0], [278.98978, 1325774.0], [279.97287, 100928.0], [287.02576, 171499.0], [306.98392, 7738432.0], [313.02911, 148350.0], [314.03632, 96754.0], [324.99539, 291864.0], [331.97888, 91552.0], [339.01056, 449848.0], [349.00613, 731296.0], [349.98984, 271485.0]]}, {"scannumber": "1408", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H13N3OF2", "inchikey": "JWUCHKBSVLQQCO-INIZCTEOSA-N", "smiles": "Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"109.04492": "Theoretical m/z 109.044803, Mass diff 0 (1.07 ppm), SMILES FC=1C=CC=CC1C, Annotation [C7H7F-H]+, Rule of HR True", "113.03991": "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO", "123.02419": "Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC=1C=CC=CC1CO, Annotation [C7H7FO-3H]+, Rule of HR True", "137.03973": "Theoretical m/z 137.039728, Mass diff 0 (0.02 ppm), SMILES FC=1C=CC=CC1C(O)C, Annotation [C8H9FO-3H]+, Rule of HR True", "165.06996": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "194.05283": "Theoretical m/z 194.052629, Mass diff 0 (1.03 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-6H]+, Rule of HR False", "195.06081": "Theoretical m/z 195.060454, Mass diff 0 (1.82 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-5H]+, Rule of HR True", "215.0668": "Theoretical m/z 215.06669, Mass diff 0 (0.51 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2F)C, Annotation [C14H12F2-3H]+, Rule of HR True"}, "num_peaks": "11", "compound_name": "Flutriafol", "retention_time": 5.240544, "precursor_mz": 302.1111, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[109.04492, 5549990.0], [113.03991, 603136.0], [123.02199, 197823.0], [123.02419, 14667272.0], [123.03517, 2231147.0], [137.03973, 187845.0], [165.06996, 216662.0], [194.05283, 196543.0], [195.06081, 577107.0], [214.05884, 311976.0], [215.0668, 353163.0]]}, {"scannumber": "1202", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H8N2O", "inchikey": "UYJUZNLFJAWNEZ-UHFFFAOYSA-N", "smiles": "c1coc(c1)c1nc2c([nH]1)cccc2", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "118.05279": "Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2]+, Rule of HR False", "119.06059": "Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2+H]+, Rule of HR True", "128.04956": "Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True", "129.04501": "Theoretical m/z 129.044717, Mass diff 0 (2.27 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-3H]+, Rule of HR True", "129.05762": "Theoretical m/z 129.057303, Mass diff 0 (2.46 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-2H]+, Rule of HR False", "130.06528": "Theoretical m/z 130.065128, Mass diff 0 (1.17 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-H]+, Rule of HR True", "131.06062": "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True", "143.06068": "Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True", "155.06064": "Theoretical m/z 155.060373, Mass diff 0 (1.72 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-3H]+, Rule of HR True", "156.06877": "Theoretical m/z 156.068198, Mass diff 0.001 (3.67 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-2H]+, Rule of HR False", "157.07619": "Theoretical m/z 157.076023, Mass diff 0 (1.06 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-H]+, Rule of HR True", "185.0714": "Theoretical m/z 185.070936, Mass diff 0 (2.51 ppm), SMILES N=1C=2C=CC=CC2NC1C=3OC=CC3, Annotation [C11H8N2O+H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Fuberidazole", "retention_time": 2.456748, "precursor_mz": 185.0715, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.0498, 2714348.0], [103.05439, 924742.0], [118.05279, 1356359.0], [119.06059, 1561269.0], [128.04956, 416024.0], [129.04501, 934098.0], [129.05762, 1711080.0], [130.06528, 5627980.0], [131.06062, 2006719.0], [142.05298, 1703655.0], [143.06068, 769483.0], [155.06064, 2222038.0], [156.06877, 35950644.0], [157.07619, 39653584.0], [185.0714, 6790632.0]]}, {"scannumber": "1619", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H18N3OCl", "inchikey": "UFNOUKDBUJZYDE-UHFFFAOYSA-N", "smiles": "CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03882": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00581": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"}, "num_peaks": "4", "compound_name": "Cyproconazole_1", "retention_time": 6.138374, "precursor_mz": 292.122, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 111896.0], [125.01532, 6537308.0], [138.99483, 329090.0], [139.00581, 166501.0]]}, {"scannumber": "1786", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H18N3OCl", "inchikey": "UFNOUKDBUJZYDE-UHFFFAOYSA-N", "smiles": "CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03882": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00581": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"}, "num_peaks": "4", "compound_name": "Cyproconazole_2", "retention_time": 6.36811, "precursor_mz": 292.1225, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 144933.0], [125.01532, 8553550.0], [138.99483, 403028.0], [139.00581, 198856.0]]}, {"scannumber": "2657", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H19N3OCl2", "inchikey": "URDNHJIVMYZFRT-UHFFFAOYSA-N", "smiles": "Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"122.99965": "Theoretical m/z 122.999605, Mass diff 0 (0.37 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "158.97626": "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "172.9556": "Theoretical m/z 172.956095, Mass diff 0 (0 ppm), Formula C7H3Cl2O", "172.99223": "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True", "174.97104": "Theoretical m/z 174.971745, Mass diff 0 (0 ppm), Formula C7H5Cl2O", "186.97108": "Theoretical m/z 186.971745, Mass diff 0 (0 ppm), Formula C8H5Cl2O", "199.00793": "Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2"}, "num_peaks": "11", "compound_name": "Diclobutrazol", "retention_time": 6.830443, "precursor_mz": 328.0983, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[122.99965, 485826.0], [125.01532, 529574.0], [137.01562, 496542.0], [158.97626, 45675696.0], [164.03891, 599051.0], [172.9556, 1689517.0], [172.99223, 1044544.0], [174.97104, 486149.0], [186.97108, 498843.0], [190.96622, 746907.0], [199.00793, 579087.0]]}, {"scannumber": "4342", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H17N3O3Cl2", "inchikey": "BQYJATMQXGBDHF-UHFFFAOYSA-N", "smiles": "CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "139.00626": "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2", "141.01048": "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO", "153.07042": "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9", "181.06517": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "187.03149": "Theoretical m/z 187.031453, Mass diff -0.001 (0 ppm), Formula C12H8Cl", "215.02702": "Theoretical m/z 215.026368, Mass diff -0.001 (0 ppm), Formula C13H8ClO", "216.03418": "Theoretical m/z 216.03468, Mass diff 0 (0 ppm), Formula C10H12Cl2N", "223.00838": "Theoretical m/z 223.008131, Mass diff -0.001 (0 ppm), Formula C12H9Cl2", "251.0031": "Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)C)C=C1, Annotation [C13H10Cl2O-H]+, Rule of HR True", "264.98291": "Theoretical m/z 264.981775, Mass diff 0.001 (4.28 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)CO)C=C1, Annotation [C13H10Cl2O2-3H]+, Rule of HR True"}, "num_peaks": "13", "compound_name": "Difenoconazole", "retention_time": 7.351549, "precursor_mz": 406.0727, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[129.07021, 341601.0], [139.00626, 338485.0], [141.01048, 334473.0], [152.06247, 924840.0], [153.07042, 500230.0], [181.06517, 598188.0], [187.03149, 1315167.0], [188.03915, 3752594.0], [215.02702, 454036.0], [216.03418, 363614.0], [223.00838, 2665156.0], [251.0031, 32513990.0], [264.98291, 3756956.0]]}, {"scannumber": "3119", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H17N3OCl2", "inchikey": "FBOUIAKEJMZPQG-CQSZACIVSA-N", "smiles": "Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"87.0807": "Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True", "110.0716": "Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=1C=NN(C1)C(=C)C, Annotation [C5H7N3+H]+, Rule of HR True", "123.00002": "Theoretical m/z 122.999605, Mass diff 0 (3.38 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "141.07028": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "143.08594": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "145.0649": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "148.08749": "Theoretical m/z 148.086923, Mass diff 0.001 (3.83 ppm), SMILES N=1C=NN(C1)C(=C)CC(C)C, Annotation [C8H13N3-3H]+, Rule of HR True", "153.07042": "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9", "158.97679": "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "165.01022": "Theoretical m/z 165.010717, Mass diff 0 (0 ppm), Formula C9H6ClO", "166.0183": "Theoretical m/z 166.01903, Mass diff 0 (0 ppm), Formula C6H10Cl2N", "169.10155": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", "170.97658": "Theoretical m/z 170.976276, Mass diff 0 (1.78 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2-H]+, Rule of HR True", "172.95621": "Theoretical m/z 172.956095, Mass diff -0.001 (0 ppm), Formula C7H3Cl2O", "172.96719": "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2", "172.99223": "Theoretical m/z 172.991926, Mass diff 0 (1.76 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2+H]+, Rule of HR True", "175.0313": "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl", "179.02609": "Theoretical m/z 179.026368, Mass diff 0 (0 ppm), Formula C10H8ClO", "180.03384": "Theoretical m/z 180.03468, Mass diff 0 (0 ppm), Formula C7H12Cl2N", "182.07175": "Theoretical m/z 182.071822, Mass diff 0 (0 ppm), Formula C11H8N3", "182.97643": "Theoretical m/z 182.976281, Mass diff 0 (0.81 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-3H]+, Rule of HR True", "184.99236": "Theoretical m/z 184.991932, Mass diff 0 (2.32 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-H]+, Rule of HR True", "185.98766": "Theoretical m/z 185.987186, Mass diff 0 (2.55 ppm), SMILES ClC1=CC=C(C=CN)C(Cl)=C1, Annotation [C8H7Cl2N-H]+, Rule of HR True", "189.0215": "Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2", "189.04662": "Theoretical m/z 189.047103, Mass diff 0 (0 ppm), Formula C12H10Cl", "190.02985": "Theoretical m/z 190.029289, Mass diff -0.001 (0 ppm), Formula C13H4NO", "191.02502": "Theoretical m/z 191.024538, Mass diff -0.001 (0 ppm), Formula C12H3N2O", "193.04185": "Theoretical m/z 193.042018, Mass diff 0 (0 ppm), Formula C11H10ClO", "196.99208": "Theoretical m/z 196.992481, Mass diff 0 (0 ppm), Formula C10H7Cl2", "203.03725": "Theoretical m/z 203.037601, Mass diff 0 (0 ppm), Formula C11H8ClN2", "203.06287": "Theoretical m/z 203.062209, Mass diff 0.001 (3.25 ppm), SMILES ClC=1C=CC=CC1C=CCC(C)(C)C, Annotation [C13H17Cl-5H]+, Rule of HR True", "205.01678": "Theoretical m/z 205.016865, Mass diff 0 (0 ppm), Formula C10H6ClN2O", "207.0574": "Theoretical m/z 207.057668, Mass diff 0 (0 ppm), Formula C12H12ClO", "216.03247": "Theoretical m/z 216.032297, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-3H]+, Rule of HR True", "217.0407": "Theoretical m/z 217.040122, Mass diff 0.001 (2.67 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-2H]+, Rule of HR False", "230.04839": "Theoretical m/z 230.0485, Mass diff 0 (0 ppm), Formula C12H9ClN3", "234.04297": "Theoretical m/z 234.042865, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)CO, Annotation [C11H10ClN3O-H]+, Rule of HR True", "240.0096": "Theoretical m/z 240.008985, Mass diff 0.001 (2.56 ppm), SMILES ClC1=CC=C(C=CN2N=CN=C2)C(Cl)=C1, Annotation [C10H7Cl2N3+H]+, Rule of HR True", "252.00932": "Theoretical m/z 252.008976, Mass diff 0 (1.37 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)C)C(Cl)=C1, Annotation [C11H9Cl2N3-H]+, Rule of HR True", "264.0097": "Theoretical m/z 264.009528, Mass diff -0.001 (0 ppm), Formula C12H8Cl2N3", "270.01987": "Theoretical m/z 270.019545, Mass diff 0 (1.21 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CO)C(Cl)=C1, Annotation [C11H9Cl2N3O+H]+, Rule of HR True", "278.02554": "Theoretical m/z 278.024621, Mass diff 0.001 (3.3 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CCC)C(Cl)=C1, Annotation [C13H13Cl2N3-3H]+, Rule of HR True"}, "num_peaks": "52", "compound_name": "Diniconazole", "retention_time": 6.999194, "precursor_mz": 326.0832, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[87.0807, 115189.0], [110.0716, 52760.0], [123.00002, 65949.0], [136.00755, 116731.0], [137.01562, 125799.0], [141.07028, 87788.0], [143.08594, 53581.0], [145.0649, 52799.0], [148.08749, 54447.0], [150.02344, 61653.0], [153.07042, 57255.0], [154.07816, 75541.0], [158.97679, 4013011.0], [162.0233, 223821.0], [164.03891, 43958.0], [165.01022, 141964.0], [166.0183, 79777.0], [169.10155, 324107.0], [170.97658, 348553.0], [172.95621, 929271.0], [172.96719, 160833.0], [172.99223, 196389.0], [175.0313, 83110.0], [176.03931, 389366.0], [179.02609, 125863.0], [180.03384, 98155.0], [182.07175, 55824.0], [182.97643, 126111.0], [184.99236, 46623.0], [185.98766, 43685.0], [189.0215, 81465.0], [189.04662, 463062.0], [190.02985, 105876.0], [191.02502, 124599.0], [193.04185, 237565.0], [196.99208, 133380.0], [203.03725, 47288.0], [203.06287, 40626.0], [204.07076, 337511.0], [205.01678, 42726.0], [207.0574, 131489.0], [209.9998, 62865.0], [216.03247, 187324.0], [217.0407, 287524.0], [224.01547, 69804.0], [230.04839, 54464.0], [234.04297, 67828.0], [240.0096, 86885.0], [252.00932, 126391.0], [264.0097, 43206.0], [270.01987, 48934.0], [278.02554, 102202.0]]}, {"scannumber": "3124", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H13N3OClF", "inchikey": "ZMYFCFLJBGAQRS-IAGOWNOFSA-N", "smiles": "Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05464": "Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "101.03878": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "113.01572": "Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "113.04023": "Theoretical m/z 113.040268, Mass diff -0.001 (0 ppm), Formula C6H6FO", "119.04978": "Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O", "121.04521": "Theoretical m/z 121.044809, Mass diff 0 (3.32 ppm), SMILES FC1=CC=C(C=C1)CC, Annotation [C8H9F-3H]+, Rule of HR True", "123.02455": "Theoretical m/z 123.024072, Mass diff 0 (3.89 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True", "129.04501": "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True", "141.01048": "Theoretical m/z 141.010166, Mass diff 0 (2.23 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Epoxiconazole", "retention_time": 6.999194, "precursor_mz": 330.0806, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05464, 783917.0], [101.03878, 454726.0], [113.01572, 623551.0], [113.04023, 604178.0], [119.04978, 1591248.0], [121.04307, 362239.0], [121.04521, 27069946.0], [123.02455, 5942544.0], [123.03517, 2030362.0], [129.04501, 7068444.0], [138.99483, 468356.0], [141.01048, 1219612.0]]}, {"scannumber": "2581", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H15N3O2Cl2", "inchikey": "DWRKFAJEBUWTQM-UHFFFAOYSA-N", "smiles": "CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"122.99965": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "125.01532": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "158.97626": "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "172.9556": "Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True", "172.99223": "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True", "174.97166": "Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True", "190.96622": "Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True", "199.00793": "Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2"}, "num_peaks": "10", "compound_name": "Etaconazole", "retention_time": 6.802904, "precursor_mz": 328.0626, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[122.99965, 480348.0], [125.01532, 599928.0], [137.01562, 455760.0], [158.97626, 39434140.0], [164.03891, 610435.0], [172.9556, 1469728.0], [172.99223, 970218.0], [174.97166, 597883.0], [190.96622, 527039.0], [199.00793, 567443.0]]}, {"scannumber": "1043", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H19N3O", "inchikey": "BBXXLROWFHWFQY-UHFFFAOYSA-N", "smiles": "CCCCc1c(O)nc(=NCC)[nH]c1C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"93.07027": "Theoretical m/z 93.069877, Mass diff 0 (4.23 ppm), SMILES C=C(C)CCCC, Annotation [C7H14-5H]+, Rule of HR True", "95.06072": "Theoretical m/z 95.060375, Mass diff 0 (3.63 ppm), SMILES N1=CC=C(NC1)C, Annotation [C5H8N2-H]+, Rule of HR True", "95.08585": "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True", "96.0446": "Theoretical m/z 96.044389, Mass diff 0 (2.2 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-3H]+, Rule of HR True", "97.03999": "Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True", "98.06031": "Theoretical m/z 98.060039, Mass diff 0 (2.76 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-H]+, Rule of HR True", "105.07019": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.07314": "Theoretical m/z 107.072949, Mass diff 0 (1.79 ppm), SMILES N=CC(=C)CCCC, Annotation [C7H13N-4H]+, Rule of HR False", "109.0761": "Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True", "110.06044": "Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES N=C(O)C(=CC)CC, Annotation [C6H11NO-3H]+, Rule of HR True", "110.0716": "Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=C1N=CC=C(N1)C, Annotation [C5H7N3+H]+, Rule of HR True", "110.09671": "Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True", "112.11221": "Theoretical m/z 112.112072, Mass diff 0 (1.23 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-H]+, Rule of HR True", "114.06642": "Theoretical m/z 114.066188, Mass diff 0 (2.03 ppm), SMILES OC=NC(=NCC)N, Annotation [C4H9N3O-H]+, Rule of HR True", "120.081": "Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True", "122.07138": "Theoretical m/z 122.07127, Mass diff 0 (0.9 ppm), SMILES N1=CC=C(NC1=NC)C, Annotation [C6H9N3-H]+, Rule of HR True", "122.09672": "Theoretical m/z 122.096422, Mass diff 0 (2.44 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True", "123.05569": "Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=NCNC(=C1C)C, Annotation [C6H10N2O-3H]+, Rule of HR True", "138.06627": "Theoretical m/z 138.066181, Mass diff 0 (0.65 ppm), SMILES OC1=NC(=NC)NC(=C1)C, Annotation [C6H9N3O-H]+, Rule of HR True", "140.10709": "Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True", "150.10286": "Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N=C1N=CC(=CN1)CCCC, Annotation [C8H13N3-H]+, Rule of HR True", "152.08211": "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True", "165.10242": "Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES N=CN=C(O)C(=CC)CCCC, Annotation [C9H16N2O-3H]+, Rule of HR True", "166.09755": "Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES N=C1N=C(O)C(=CN1)CCCC, Annotation [C8H13N3O-H]+, Rule of HR True", "182.12912": "Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True", "193.13402": "Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True", "210.15997": "Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True"}, "num_peaks": "32", "compound_name": "Ethirimol", "retention_time": 2.246086, "precursor_mz": 210.1608, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[93.07027, 325229.0], [95.06072, 869968.0], [95.08585, 891568.0], [96.0446, 781962.0], [97.03999, 1008744.0], [98.06031, 16588468.0], [105.07019, 215544.0], [107.07314, 1858556.0], [109.0761, 345145.0], [110.06044, 242964.0], [110.0716, 341679.0], [110.09671, 170712.0], [111.07922, 353713.0], [112.11221, 261603.0], [114.06642, 269861.0], [120.081, 391118.0], [122.07138, 761007.0], [122.08405, 230087.0], [122.09672, 693029.0], [123.05569, 456004.0], [124.06344, 347297.0], [138.06627, 3057256.0], [139.07446, 2046408.0], [140.10709, 14705233.0], [150.10286, 1256237.0], [152.08211, 570565.0], [165.10242, 2897067.0], [166.09755, 407251.0], [167.10577, 1091732.0], [182.12912, 2661313.0], [193.13402, 1554662.0], [210.15997, 2414378.0]]}, {"scannumber": "2543", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H17N3OCl2", "inchikey": "STMIIPIFODONDC-AWEZNQCLSA-N", "smiles": "CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"115.05463": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "123.00002": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "125.0157": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "129.01041": "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO", "139.00626": "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2", "146.97656": "Theoretical m/z 146.976286, Mass diff 0 (1.87 ppm), SMILES ClC1=CC=CC(Cl)=C1, Annotation [C6H4Cl2+H]+, Rule of HR True", "149.01559": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "153.01047": "Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO", "158.97679": "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "170.97658": "Theoretical m/z 170.976281, Mass diff 0 (1.75 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-3H]+, Rule of HR True", "172.99223": "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True", "174.97166": "Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True", "184.99236": "Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True", "188.98734": "Theoretical m/z 188.98685, Mass diff 0 (2.59 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-H]+, Rule of HR True"}, "num_peaks": "16", "compound_name": "Hexaconazole", "retention_time": 6.793731, "precursor_mz": 314.0833, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[115.05463, 149487.0], [123.00002, 104704.0], [125.0157, 1580755.0], [129.01041, 156034.0], [136.00755, 162737.0], [139.00626, 458884.0], [146.97656, 554008.0], [149.01559, 424582.0], [150.02344, 1003022.0], [153.01047, 351412.0], [158.97679, 7629371.0], [170.97658, 545468.0], [172.99223, 112377.0], [174.97166, 740773.0], [184.99236, 690533.0], [188.98734, 151249.0]]}, {"scannumber": "3476", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H24N3OCl", "inchikey": "QTYCMDBMOLSEAM-UHFFFAOYSA-N", "smiles": "CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "95.08585": "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCC(C)C, Annotation [C7H16-5H]+, Rule of HR True", "109.10148": "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC(C)C1CCCC1, Annotation [C8H16-3H]+, Rule of HR True", "115.05463": "Theoretical m/z 115.054229, Mass diff 0 (3.49 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True", "116.06245": "Theoretical m/z 116.062054, Mass diff 0 (3.41 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "128.06239": "Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False", "139.03134": "Theoretical m/z 139.030903, Mass diff 0 (3.15 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True", "149.01559": "Theoretical m/z 149.015258, Mass diff 0 (2.23 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-5H]+, Rule of HR True", "151.03107": "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True", "155.06064": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "163.0309": "Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True", "165.04663": "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True", "177.04655": "Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CCCCC, Annotation [C11H15Cl-5H]+, Rule of HR True", "191.06258": "Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)CC2CCCC2, Annotation [C12H15Cl-3H]+, Rule of HR True"}, "num_peaks": "18", "compound_name": "Ipconazole", "retention_time": 7.112235, "precursor_mz": 334.1694, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 79221.0], [95.08585, 152078.0], [109.10148, 351087.0], [115.05463, 110112.0], [116.06245, 125067.0], [125.01532, 7756546.0], [128.06239, 168573.0], [130.078, 83461.0], [139.03134, 219182.0], [142.07797, 176298.0], [149.01559, 120448.0], [151.03107, 544953.0], [155.06064, 99629.0], [156.09335, 164234.0], [163.0309, 672001.0], [165.04663, 173374.0], [177.04655, 269267.0], [191.06258, 291856.0]]}, {"scannumber": "3161", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H22N3OCl", "inchikey": "XWPZUHJBOLQNMN-UHFFFAOYSA-N", "smiles": "OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"95.08585": "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES CC1(C)CCCC1, Annotation [C7H14-3H]+, Rule of HR True", "107.08563": "Theoretical m/z 107.085525, Mass diff 0 (0.98 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-5H]+, Rule of HR True", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "128.06239": "Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False", "139.0309": "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True", "141.07028": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "151.03107": "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True", "163.0309": "Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True", "165.04663": "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True", "177.04655": "Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC(C)CC, Annotation [C11H15Cl-5H]+, Rule of HR True", "191.06258": "Theoretical m/z 191.062209, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CCCCCC, Annotation [C12H17Cl-5H]+, Rule of HR True"}, "num_peaks": "13", "compound_name": "Metconazole", "retention_time": 7.017605, "precursor_mz": 320.1538, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[95.08585, 468079.0], [107.08563, 155599.0], [125.01532, 7873925.0], [128.06239, 109318.0], [139.0309, 414801.0], [141.07028, 83342.0], [142.07797, 413140.0], [151.03107, 437268.0], [156.09335, 90865.0], [163.0309, 398692.0], [165.04663, 82686.0], [177.04655, 645875.0], [191.06258, 194319.0]]}, {"scannumber": "1883", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12N2OClF", "inchikey": "SAPGTCDSBGMXCD-KRWDZBQOSA-N", "smiles": "Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"113.03991": "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO", "123.02419": "Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True", "123.03554": "Theoretical m/z 123.035851, Mass diff 0 (0 ppm), Formula C6H4FN2", "128.04956": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", "129.01041": "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO", "133.0451": "Theoretical m/z 133.044809, Mass diff 0 (2.19 ppm), SMILES FC1=CC=C(C=C1)CC=C, Annotation [C9H9F-3H]+, Rule of HR True", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00581": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "140.02657": "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN", "146.06032": "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO", "148.05606": "Theoretical m/z 148.055703, Mass diff 0 (2.41 ppm), SMILES FC1=CC=C(C=C1)CCC=N, Annotation [C9H10FN-3H]+, Rule of HR True", "149.01559": "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True", "155.06064": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "156.06824": "Theoretical m/z 156.068748, Mass diff 0 (0 ppm), Formula C10H8N2", "157.07619": "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2", "164.0265": "Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True", "175.06673": "Theoretical m/z 175.066598, Mass diff 0 (0.75 ppm), SMILES FC1=CC=C(C=C1)CCC=NC=N, Annotation [C10H11FN2-3H]+, Rule of HR True", "176.05058": "Theoretical m/z 176.050622, Mass diff 0 (0.24 ppm), SMILES FC1=CC=C(C=C1)C(O)C(=C)C=N, Annotation [C10H10FNO-3H]+, Rule of HR True", "177.06996": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "183.0555": "Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True", "183.06081": "Theoretical m/z 183.060449, Mass diff 0 (1.97 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2, Annotation [C13H11F-3H]+, Rule of HR True", "197.07671": "Theoretical m/z 197.076104, Mass diff 0.001 (3.07 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)C, Annotation [C14H13F-3H]+, Rule of HR True", "203.0621": "Theoretical m/z 203.061512, Mass diff 0.001 (2.9 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=NC=NC2, Annotation [C11H9FN2O-H]+, Rule of HR True", "204.08092": "Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N", "205.06487": "Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O", "207.06059": "Theoretical m/z 207.060454, Mass diff 0 (0.65 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-5H]+, Rule of HR True", "209.07669": "Theoretical m/z 209.076104, Mass diff 0.001 (2.8 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-3H]+, Rule of HR True", "217.0218": "Theoretical m/z 217.021478, Mass diff 0 (1.48 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-3H]+, Rule of HR True", "219.03754": "Theoretical m/z 219.037128, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-H]+, Rule of HR True", "222.07198": "Theoretical m/z 222.071349, Mass diff 0.001 (2.84 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-5H]+, Rule of HR True", "223.03162": "Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True", "224.08748": "Theoretical m/z 224.086999, Mass diff 0 (2.15 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-3H]+, Rule of HR True", "225.07111": "Theoretical m/z 225.071023, Mass diff 0 (0.39 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13FO-3H]+, Rule of HR True", "231.03761": "Theoretical m/z 231.037134, Mass diff 0 (2.06 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)C, Annotation [C14H12ClF-3H]+, Rule of HR True", "232.07594": "Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO", "234.07179": "Theoretical m/z 234.071349, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FN-5H]+, Rule of HR True", "235.032": "Theoretical m/z 235.032047, Mass diff 0 (0.2 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10ClFO-H]+, Rule of HR True", "235.05521": "Theoretical m/z 235.055918, Mass diff 0 (0 ppm), Formula C16H8FO", "236.06332": "Theoretical m/z 236.063188, Mass diff 0 (0.56 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15FO-6H]+, Rule of HR False", "243.03766": "Theoretical m/z 243.037134, Mass diff 0.001 (2.17 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12ClF-3H]+, Rule of HR True", "250.06654": "Theoretical m/z 250.066268, Mass diff 0 (1.09 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-5H]+, Rule of HR True", "251.07462": "Theoretical m/z 251.074093, Mass diff 0.001 (2.1 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-4H]+, Rule of HR False", "251.0981": "Theoretical m/z 251.097909, Mass diff 0 (0.76 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15FN2-3H]+, Rule of HR True", "252.08234": "Theoretical m/z 252.081918, Mass diff 0 (1.67 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-3H]+, Rule of HR True", "260.06421": "Theoretical m/z 260.063678, Mass diff 0.001 (2.04 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13ClFN-H]+, Rule of HR True", "261.08243": "Theoretical m/z 261.082239, Mass diff 0 (0.73 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-3H]+, Rule of HR True", "263.09796": "Theoretical m/z 263.097889, Mass diff 0 (0.27 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-H]+, Rule of HR True", "270.04846": "Theoretical m/z 270.048028, Mass diff 0 (1.6 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2Cl, Annotation [C16H13ClFN-3H]+, Rule of HR True"}, "num_peaks": "59", "compound_name": "Nuarimol", "retention_time": 6.452959, "precursor_mz": 315.0705, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[113.03991, 15277.0], [123.02419, 689099.0], [123.03554, 68936.0], [128.04956, 14564.0], [129.01041, 14843.0], [133.0451, 22041.0], [138.99483, 1332636.0], [139.00581, 94456.0], [140.02657, 19300.0], [146.06032, 14189.0], [148.05606, 39683.0], [149.01559, 14981.0], [155.06064, 19858.0], [156.06824, 55221.0], [157.07619, 36997.0], [164.0265, 18608.0], [175.06673, 21221.0], [176.05058, 19072.0], [177.06996, 49682.0], [183.0555, 30209.0], [183.06081, 88118.0], [184.06332, 19768.0], [184.06868, 59202.0], [196.06854, 97299.0], [197.07671, 61139.0], [203.0621, 35166.0], [204.06998, 19803.0], [204.08092, 49291.0], [205.06487, 29754.0], [207.06059, 882384.0], [208.0686, 634275.0], [209.07669, 25592.0], [217.0218, 165488.0], [219.03754, 41019.0], [222.07198, 384808.0], [223.03162, 30017.0], [223.0799, 43854.0], [224.08748, 416242.0], [225.07111, 247098.0], [225.09467, 22048.0], [231.03761, 14704.0], [232.07594, 99246.0], [234.07179, 197210.0], [235.032, 192527.0], [235.05521, 28642.0], [235.07939, 264307.0], [236.06332, 486776.0], [242.08463, 14147.0], [243.03766, 1030291.0], [250.06654, 105369.0], [251.07462, 143926.0], [251.0981, 73184.0], [252.08234, 1413294.0], [260.06421, 35847.0], [261.08243, 111553.0], [262.0907, 121243.0], [263.09796, 32958.0], [269.04013, 16405.0], [270.04846, 16960.0]]}, {"scannumber": "1764", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H20N3OCl", "inchikey": "RMOGWMIKYWRTKW-UONOGXRCSA-N", "smiles": "OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"87.0807": "Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True", "89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "95.04928": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "102.04659": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05439": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "113.0154": "Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "115.0543": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06211": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "137.01562": "Theoretical m/z 137.015252, Mass diff 0 (2.68 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-3H]+, Rule of HR True", "139.0309": "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True", "141.01048": "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO", "151.03107": "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True", "165.04663": "Theoretical m/z 165.047103, Mass diff 0 (0 ppm), Formula C10H10Cl"}, "num_peaks": "22", "compound_name": "Paclobutrazol", "retention_time": 6.358851, "precursor_mz": 294.1362, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[87.0807, 394679.0], [89.03882, 144548.0], [91.05441, 100589.0], [95.04928, 72012.0], [102.04659, 60868.0], [103.05439, 512214.0], [113.0154, 191248.0], [115.0543, 61507.0], [116.06211, 61856.0], [125.01532, 6037114.0], [126.01882, 85997.0], [127.01254, 4019573.0], [129.07021, 226797.0], [130.078, 602958.0], [137.01562, 331896.0], [139.0309, 780894.0], [140.99162, 137268.0], [141.00285, 65567.0], [141.01048, 108664.0], [151.03107, 202825.0], [165.04663, 986782.0], [173.50876, 86407.0]]}, {"scannumber": "2459", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H15N3Cl2", "inchikey": "WKBPZYKAUNRMKP-JTQLQIEISA-N", "smiles": "CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"102.04659": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "122.99965": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "158.97626": "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "172.99223": "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Penconazole", "retention_time": 6.747501, "precursor_mz": 284.0724, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[102.04659, 746383.0], [122.99965, 1405085.0], [137.01562, 2859486.0], [158.97626, 62049868.0], [172.99223, 3885430.0]]}, {"scannumber": "3131", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H17N3O2Cl2", "inchikey": "STJLVHWMYQXCPB-UHFFFAOYSA-N", "smiles": "CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"122.99965": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "158.97626": "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "172.9556": "Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True", "186.97108": "Theoretical m/z 186.9712, Mass diff 0 (0.64 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-3H]+, Rule of HR True", "190.96622": "Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Propiconazole", "retention_time": 6.999194, "precursor_mz": 342.0777, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[122.99965, 303053.0], [158.97626, 24240670.0], [172.9556, 1323126.0], [186.97108, 391981.0], [190.96622, 431621.0]]}, {"scannumber": "2993", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H22N3OCl", "inchikey": "PXMNMQRDXWABCY-INIZCTEOSA-N", "smiles": "Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True", "115.0543": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06211": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "133.06488": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "139.0309": "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True", "143.06068": "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2", "144.09352": "Theoretical m/z 144.0939, Mass diff 0 (0 ppm), Formula C11H12", "151.03107": "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True", "165.04663": "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True", "179.0621": "Theoretical m/z 179.062753, Mass diff 0 (0 ppm), Formula C11H12Cl"}, "num_peaks": "15", "compound_name": "Tebuconazole", "retention_time": 6.933391, "precursor_mz": 308.1532, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 78455.0], [103.05439, 150981.0], [115.0543, 806550.0], [116.06211, 1104744.0], [125.01532, 7312966.0], [129.07021, 192428.0], [130.078, 394675.0], [133.06488, 89665.0], [137.01562, 81241.0], [139.0309, 552019.0], [143.06068, 143813.0], [144.09352, 109186.0], [151.03107, 2225088.0], [165.04663, 474739.0], [179.0621, 93619.0]]}, {"scannumber": "1845", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H11N3OCl2F4", "inchikey": "LQDARGUHUSPFNL-QMMMGPOBSA-N", "smiles": "Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"115.05463": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "149.01559": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "150.02344": "Theoretical m/z 150.023428, Mass diff -0.001 (0 ppm), Formula C4H6ClFN3", "158.97679": "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "176.96693": "Theoretical m/z 176.967409, Mass diff 0 (0 ppm), Formula C7H4Cl2F", "184.99236": "Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True"}, "num_peaks": "6", "compound_name": "Tetraconazole", "retention_time": 6.434036, "precursor_mz": 372.0302, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[115.05463, 210733.0], [149.01559, 493803.0], [150.02344, 1143618.0], [158.97679, 15780315.0], [176.96693, 301907.0], [184.99236, 249943.0]]}, {"scannumber": "2640", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H15N3OClF3", "inchikey": "HSMVPDGQOIQYSR-UHFFFAOYSA-N", "smiles": "CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"278.05542": "Theoretical m/z 278.055408, Mass diff 0 (0.04 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=CCOCCC, Annotation [C12H13ClF3NO-H]+, Rule of HR True", "346.09351": "Theoretical m/z 346.092848, Mass diff 0.001 (1.91 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=C(N2C=NC=C2)COCCC, Annotation [C15H15ClF3N3O+H]+, Rule of HR True"}, "num_peaks": "2", "compound_name": "Triflumizole", "retention_time": 6.821252, "precursor_mz": 346.094, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[278.05542, 29552484.0], [346.09351, 955540.0]]}, {"scannumber": "2549", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H20N3OCl", "inchikey": "PPDBOQMNKNNODG-QGZVFWFLSA-N", "smiles": "OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "91.05464": "Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "95.04953": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "95.08585": "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCC(C)(C)CC, Annotation [C7H16-5H]+, Rule of HR True", "105.04505": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "105.07019": "Theoretical m/z 105.069876, Mass diff 0 (2.99 ppm), SMILES C=CC=1C=CC=CC1, Annotation [C8H8+H]+, Rule of HR True", "109.06509": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "109.10148": "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-3H]+, Rule of HR True", "113.01572": "Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "115.05463": "Theoretical m/z 115.054223, Mass diff 0 (3.53 ppm), SMILES C=1C=CC(=CC1)C=CC, Annotation [C9H10-3H]+, Rule of HR True", "123.0806": "Theoretical m/z 123.080438, Mass diff 0 (1.32 ppm), SMILES OC1C(=C)CCC1(C)C, Annotation [C8H14O-3H]+, Rule of HR True", "124.08866": "Theoretical m/z 124.088268, Mass diff 0 (3.16 ppm), SMILES OC1(C)CCCC1(C)C, Annotation [C8H16O-4H]+, Rule of HR False", "125.0157": "Theoretical m/z 125.015255, Mass diff 0 (3.56 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "128.06239": "Theoretical m/z 128.062054, Mass diff 0 (2.62 ppm), SMILES C=1C=CC(=CC1)C=CCC, Annotation [C10H12-4H]+, Rule of HR False", "138.99483": "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO", "139.03134": "Theoretical m/z 139.030897, Mass diff 0 (3.19 ppm), SMILES ClC1=CC=C(C=C)C=C1, Annotation [C8H7Cl+H]+, Rule of HR True", "141.01048": "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO", "141.07028": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.0649": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "149.01559": "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-3H]+, Rule of HR True", "151.03107": "Theoretical m/z 151.030903, Mass diff 0 (1.11 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-H]+, Rule of HR True", "153.06992": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.06064": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "155.07307": "Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N", "155.08603": "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11", "162.97058": "Theoretical m/z 162.969915, Mass diff -0.001 (0 ppm), Formula C7ClN2O", "163.0309": "Theoretical m/z 163.030908, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-3H]+, Rule of HR True", "165.04663": "Theoretical m/z 165.046558, Mass diff 0 (0.44 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-H]+, Rule of HR True", "165.06996": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.08606": "Theoretical m/z 167.086075, Mass diff -0.001 (0 ppm), Formula C13H11", "174.97041": "Theoretical m/z 174.969915, Mass diff -0.001 (0 ppm), Formula C8ClN2O", "175.0313": "Theoretical m/z 175.030898, Mass diff 0 (2.3 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-5H]+, Rule of HR True", "177.04655": "Theoretical m/z 177.046548, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-3H]+, Rule of HR True", "181.10179": "Theoretical m/z 181.10118, Mass diff 0.001 (3.37 ppm), SMILES C=1C=CC(=CC1)C=C2CCC(C)(C)C2, Annotation [C14H18-5H]+, Rule of HR True", "189.04662": "Theoretical m/z 189.046554, Mass diff 0 (0.35 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-5H]+, Rule of HR True", "190.04179": "Theoretical m/z 190.041808, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CCN, Annotation [C11H14ClN-5H]+, Rule of HR True", "191.06258": "Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-3H]+, Rule of HR True"}, "num_peaks": "59", "compound_name": "Triticonazole", "retention_time": 6.793731, "precursor_mz": 318.1369, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 57349.0], [91.05464, 43853.0], [95.04953, 68354.0], [95.08585, 78735.0], [105.04505, 52373.0], [105.07019, 44975.0], [109.06509, 75668.0], [109.10148, 51915.0], [113.01572, 53023.0], [115.05463, 68376.0], [123.0806, 45319.0], [124.08866, 67815.0], [125.0157, 4347652.0], [127.01254, 310325.0], [128.06239, 303332.0], [130.078, 46406.0], [138.99483, 44710.0], [139.03134, 105057.0], [141.0033, 76537.0], [141.01048, 71845.0], [141.07028, 162099.0], [142.07797, 64263.0], [145.0649, 84426.0], [149.01559, 164192.0], [150.97079, 108504.0], [151.01263, 78052.0], [151.03107, 81877.0], [152.0202, 168874.0], [152.06247, 59642.0], [153.06992, 138585.0], [154.07816, 168480.0], [155.00728, 52088.0], [155.06064, 174636.0], [155.07307, 63253.0], [155.08603, 105852.0], [156.09389, 497246.0], [160.97346, 52002.0], [161.97681, 59631.0], [162.0233, 93274.0], [162.97058, 1449389.0], [163.0309, 743940.0], [165.04663, 51233.0], [165.06996, 567265.0], [166.07343, 191274.0], [167.0768, 126513.0], [167.08606, 45824.0], [174.97041, 93433.0], [175.0313, 553302.0], [176.03931, 76155.0], [177.04655, 73758.0], [178.96568, 128779.0], [181.10179, 157033.0], [185.07611, 76498.0], [188.98663, 142622.0], [189.04662, 686868.0], [189.05568, 66741.0], [190.04179, 48399.0], [191.06258, 581232.0], [196.12456, 74697.0]]}, {"scannumber": "3229", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C43H69NO10", "inchikey": "KWVYSEWJJXXTEZ-GDMNSMANSA-N", "smiles": "CCOC1C(OC)C(OC2CC3C(C2)C(=CC2C3C=C3C2CC(=O)OC(CC)CCCC(C(C3=O)C)OC2CCC(C(O2)C)N(C)C)C)OC(C1OC)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.06505": "Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True", "87.04429": "Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True", "95.04928": "Theoretical m/z 95.049144, Mass diff 0 (1.43 ppm), SMILES O=CC1=CCCC1, Annotation [C6H8O-H]+, Rule of HR True", "97.06514": "Theoretical m/z 97.064788, Mass diff 0 (3.63 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True", "98.09655": "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True", "99.04415": "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True", "99.08067": "Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True", "101.06004": "Theoretical m/z 101.059709, Mass diff 0 (3.28 ppm), SMILES O(C)CCOCC, Annotation [C5H12O2-3H]+, Rule of HR True", "111.04435": "Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True", "115.0755": "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True", "124.11241": "Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N", "125.05997": "Theoretical m/z 125.059703, Mass diff 0 (2.13 ppm), SMILES O=C(O)CC1C=CCC1, Annotation [C7H10O2-H]+, Rule of HR True", "127.07556": "Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True", "142.12299": "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True", "157.08623": "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True", "160.13321": "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True", "169.10155": "Theoretical m/z 169.10118, Mass diff 0 (2.19 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1, Annotation [C13H18-5H]+, Rule of HR True", "183.11732": "Theoretical m/z 183.11682, Mass diff 0 (2.73 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C14H20-5H]+, Rule of HR True", "211.11166": "Theoretical m/z 211.111739, Mass diff 0 (0.38 ppm), SMILES O=CC1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C15H20O-5H]+, Rule of HR True", "213.09132": "Theoretical m/z 213.091003, Mass diff 0 (1.49 ppm), SMILES O=CC1=CC2C(C=C(C)C3CC(O)CC23)C1, Annotation [C14H18O2-5H]+, Rule of HR True"}, "num_peaks": "21", "compound_name": "Spinetoram L", "retention_time": 6.970665, "precursor_mz": 760.5021, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.06505, 76410.0], [87.04429, 159491.0], [95.04928, 101292.0], [97.06514, 990457.0], [98.09655, 3217928.0], [99.04415, 293676.0], [99.08067, 604833.0], [101.06004, 88798.0], [111.04435, 94328.0], [115.0755, 369305.0], [124.11241, 164399.0], [125.05997, 306356.0], [127.07556, 185334.0], [142.12299, 6861919.0], [157.08623, 113064.0], [160.13321, 150610.0], [169.10155, 133452.0], [173.50752, 93996.0], [183.11732, 117521.0], [211.11166, 121662.0], [213.09132, 89441.0]]}, {"scannumber": "3373", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C49H75NO13", "inchikey": "GCKZANITAMOIAR-XWVCPFKXSA-N", "smiles": "CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"95.04928": "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1CC=CC(C)C1, Annotation [C6H10O-3H]+, Rule of HR True", "98.06031": "Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO", "108.08107": "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N", "109.10148": "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES C=CCCC(C)CC, Annotation [C8H16-3H]+, Rule of HR True", "114.0916": "Theoretical m/z 114.09134, Mass diff 0 (2.28 ppm), SMILES O(C)CC(NC)CC, Annotation [C6H15NO-3H]+, Rule of HR True", "119.08569": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "123.11689": "Theoretical m/z 123.11683, Mass diff 0 (0.49 ppm), SMILES C=CC(C)CC(C)CC, Annotation [C9H18-3H]+, Rule of HR True", "126.09174": "Theoretical m/z 126.091889, Mass diff 0 (0 ppm), Formula C7H12NO", "140.10709": "Theoretical m/z 140.107539, Mass diff 0 (0 ppm), Formula C8H14NO", "158.11794": "Theoretical m/z 158.117557, Mass diff 0 (2.42 ppm), SMILES O(C)C1CCOC(C)C1NC, Annotation [C8H17NO2-H]+, Rule of HR True"}, "num_peaks": "11", "compound_name": "Emamectin benzoate", "retention_time": 6.999389, "precursor_mz": 886.5328, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[95.04928, 292923.0], [98.06031, 268499.0], [108.08107, 688810.0], [109.10148, 229513.0], [114.0916, 233366.0], [119.08569, 201386.0], [123.11689, 375128.0], [126.09174, 1876739.0], [140.10709, 213152.0], [158.11794, 18414448.0], [173.50876, 230972.0]]}, {"scannumber": "1283", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H33NO", "inchikey": "RYAUSSKQMZRMAI-ALOPSCKCSA-N", "smiles": "CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "98.09655": "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(CCC)CCC, Annotation [C6H15N-3H]+, Rule of HR True", "102.09142": "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OC(C)CN(C)C, Annotation [C5H13NO-H]+, Rule of HR True", "105.0699": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08563": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "116.10709": "Theoretical m/z 116.106993, Mass diff 0 (0.84 ppm), SMILES O1CCN(C)CC1C, Annotation [C6H13NO+H]+, Rule of HR True", "117.06997": "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-3H]+, Rule of HR True", "119.08569": "Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-H]+, Rule of HR True", "130.1226": "Theoretical m/z 130.122633, Mass diff 0 (0.25 ppm), SMILES O1C(C)CN(C)CC1C, Annotation [C7H15NO+H]+, Rule of HR True", "132.09351": "Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False", "145.10147": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "147.11678": "Theoretical m/z 147.116825, Mass diff 0 (0.3 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True", "161.13254": "Theoretical m/z 161.13248, Mass diff 0 (0.37 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True", "304.26379": "Theoretical m/z 304.263502, Mass diff 0 (0.95 ppm), SMILES O1C(C)CN(CC1C)CC(C)CC2=CC=C(C=C2)C(C)(C)C, Annotation [C20H33NO+H]+, Rule of HR True"}, "num_peaks": "14", "compound_name": "Fenpropimorph", "retention_time": 4.613603, "precursor_mz": 304.2642, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 1025363.0], [98.09655, 5764430.0], [102.09142, 427096.0], [105.0699, 3838997.0], [107.08563, 608609.0], [116.10709, 2962134.0], [117.06997, 1187727.0], [119.08569, 5923314.0], [130.1226, 4460902.0], [132.09351, 5501752.0], [145.10147, 350602.0], [147.11678, 29169826.0], [161.13254, 881881.0], [304.26379, 2555976.0]]}, {"scannumber": "4501", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H24O4Cl2", "inchikey": "DTDSAWVUFPGDMX-UHFFFAOYSA-N", "smiles": "CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"313.03952": "Theoretical m/z 313.039289, Mass diff 0 (0.74 ppm), SMILES O=C1OC2(C(O)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C15H14Cl2O3+H]+, Rule of HR True", "411.11246": "Theoretical m/z 411.11244, Mass diff 0 (0.05 ppm), SMILES O=C1OC2(C(OC(=O)C(C)(C)CC)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C21H24Cl2O4+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Spirodiclofen", "retention_time": 7.279784, "precursor_mz": 411.1127, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[313.03357, 548684.0], [313.03952, 12618725.0], [411.11246, 2380661.0]]}, {"scannumber": "2899", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C41H65NO10", "inchikey": "SRJQTHAZUNRMPR-SFGMUSMWSA-N", "smiles": "CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=CC1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.06505": "Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True", "95.08585": "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCCCC, Annotation [C7H16-5H]+, Rule of HR True", "97.06514": "Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-3H]+, Rule of HR True", "98.09655": "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True", "99.04415": "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True", "99.08067": "Theoretical m/z 99.08044, Mass diff 0 (2.32 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-H]+, Rule of HR True", "101.05976": "Theoretical m/z 101.059703, Mass diff 0 (0.56 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-H]+, Rule of HR True", "113.05991": "Theoretical m/z 113.059709, Mass diff 0 (1.78 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-3H]+, Rule of HR True", "115.0755": "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-H]+, Rule of HR True", "124.11241": "Theoretical m/z 124.112075, Mass diff 0 (2.7 ppm), SMILES N(C)(C)C(CC)CCC, Annotation [C8H19N-5H]+, Rule of HR True", "125.05997": "Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES O(C)C1OC(C)CCC1, Annotation [C7H14O2-5H]+, Rule of HR True", "129.09106": "Theoretical m/z 129.091007, Mass diff 0 (0.41 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-H]+, Rule of HR True", "142.12299": "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True", "145.08598": "Theoretical m/z 145.085926, Mass diff 0 (0.37 ppm), SMILES O=CC(C)COCOCC, Annotation [C7H14O3-H]+, Rule of HR True", "155.08551": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "157.08623": "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O=COC(CC)CCCCO, Annotation [C8H16O3-3H]+, Rule of HR True", "160.13321": "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True", "169.10155": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", "183.08075": "Theoretical m/z 183.080449, Mass diff 0 (1.64 ppm), SMILES O=C(C1=CC2CC(C=CC2C1)C)CC, Annotation [C13H18O-7H]+, Rule of HR True", "197.09599": "Theoretical m/z 197.096089, Mass diff 0 (0.5 ppm), SMILES O=C(C1=CC2C(C=CC(C)C2C)C1)CC, Annotation [C14H20O-7H]+, Rule of HR True", "199.07574": "Theoretical m/z 199.075905, Mass diff 0 (0 ppm), Formula C13H11O2", "201.0916": "Theoretical m/z 201.091008, Mass diff 0.001 (2.94 ppm), SMILES O=C(OC(C)CC)CC1C=CCC1C=C, Annotation [C13H20O2-7H]+, Rule of HR True", "225.09103": "Theoretical m/z 225.091008, Mass diff 0 (0.1 ppm), SMILES O=CCC1C(=CC2CC(C=CC21)C)C(=O)CC, Annotation [C15H20O2-7H]+, Rule of HR True"}, "num_peaks": "24", "compound_name": "Spinosad", "retention_time": 6.884336, "precursor_mz": 732.4695, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.06505, 290872.0], [95.08585, 281431.0], [97.06514, 4107321.0], [98.09655, 11811636.0], [99.04415, 1980639.0], [99.08067, 1702591.0], [101.05976, 1777858.0], [113.05991, 355791.0], [115.0755, 428942.0], [124.11241, 549097.0], [125.05997, 1372437.0], [129.09106, 504378.0], [142.12299, 24420248.0], [145.08598, 799808.0], [155.08551, 1085827.0], [157.08623, 650576.0], [160.13321, 457492.0], [169.10155, 538427.0], [173.50937, 310025.0], [183.08075, 246373.0], [197.09599, 753984.0], [199.07574, 416158.0], [201.0916, 354498.0], [225.09103, 339682.0]]}, {"scannumber": "1978", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H27NO5", "inchikey": "CLSVJBIHYWPGQY-UHFFFAOYSA-N", "smiles": "CCOC(=O)OC1=C(C(=NC21CCC(CC2)OC)O)c1cc(C)ccc1C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"117.07031": "Theoretical m/z 117.069879, Mass diff 0 (3.68 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-3H]+, Rule of HR True", "119.08569": "Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-H]+, Rule of HR True", "131.08598": "Theoretical m/z 131.085529, Mass diff 0 (3.44 ppm), SMILES C=CC1=CC(=CC=C1C)C, Annotation [C10H12-H]+, Rule of HR True", "143.08594": "Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-3H]+, Rule of HR True", "145.06535": "Theoretical m/z 145.064798, Mass diff 0.001 (3.81 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True", "145.10147": "Theoretical m/z 145.101169, Mass diff 0 (2.07 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-H]+, Rule of HR True", "147.08087": "Theoretical m/z 147.080448, Mass diff 0 (2.87 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-H]+, Rule of HR True", "155.08603": "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11", "157.10155": "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13", "160.11253": "Theoretical m/z 160.112074, Mass diff 0 (2.85 ppm), SMILES N=CC(=C)C1=CC(=CC=C1C)C, Annotation [C11H13N+H]+, Rule of HR True", "169.10155": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", "173.06003": "Theoretical m/z 173.059701, Mass diff 0 (1.9 ppm), SMILES O=COC=CC1=CC(=CC=C1C)C, Annotation [C11H12O2-3H]+, Rule of HR True", "173.09608": "Theoretical m/z 173.09664, Mass diff 0 (0 ppm), Formula C12H13O", "183.11732": "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15", "188.10699": "Theoretical m/z 188.106993, Mass diff 0 (0.01 ppm), SMILES OC1=NCC=C1C=2C=C(C=CC2C)C, Annotation [C12H13NO+H]+, Rule of HR True", "197.13313": "Theoretical m/z 197.133026, Mass diff -0.001 (0 ppm), Formula C15H17", "207.11739": "Theoretical m/z 207.117375, Mass diff -0.001 (0 ppm), Formula C16H15", "216.10236": "Theoretical m/z 216.101902, Mass diff 0 (2.12 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)C, Annotation [C13H15NO2-H]+, Rule of HR True", "225.12729": "Theoretical m/z 225.12794, Mass diff 0 (0 ppm), Formula C16H17O", "244.13345": "Theoretical m/z 244.133213, Mass diff 0 (0.97 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)(C)CC, Annotation [C15H19NO2-H]+, Rule of HR True", "253.12317": "Theoretical m/z 253.122855, Mass diff -0.001 (0 ppm), Formula C17H17O2", "270.14972": "Theoretical m/z 270.148858, Mass diff 0.001 (3.19 ppm), SMILES OC1=NC(C=C1C=2C=C(C=CC2C)C)CCC(OC)C, Annotation [C17H23NO2-3H]+, Rule of HR True", "302.17508": "Theoretical m/z 302.175062, Mass diff 0 (0.06 ppm), SMILES OC1=NC2(C(O)=C1C3=CC(=CC=C3C)C)CCC(OC)CC2, Annotation [C18H23NO3+H]+, Rule of HR True"}, "num_peaks": "25", "compound_name": "Spirotetramat", "retention_time": 6.637813, "precursor_mz": 374.1972, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[117.07031, 3145654.0], [119.08569, 1788706.0], [131.08598, 559926.0], [143.08594, 1443391.0], [145.06535, 755443.0], [145.10147, 3741174.0], [147.08087, 660014.0], [155.08603, 1939864.0], [157.10155, 488130.0], [160.11253, 518572.0], [169.10155, 615151.0], [173.06003, 2045691.0], [173.09608, 1047769.0], [182.10933, 614118.0], [183.11732, 922964.0], [188.10699, 1101991.0], [192.09375, 469162.0], [197.13313, 1231311.0], [207.11739, 667038.0], [216.10236, 45921764.0], [225.12729, 615992.0], [244.13345, 5845476.0], [253.12317, 483222.0], [270.14972, 5260680.0], [302.17508, 467268.0]]}, {"scannumber": "2785", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C42H69NO10", "inchikey": "GOENIMGKWNZVDA-RWGFPKGXSA-N", "smiles": "CCOC1C(OC)C(OC2CC3C(C2)C2C=C4C(C2CC3)CC(=O)OC(CC)CCCC(C(C4=O)C)OC2CCC(C(O2)C)N(C)C)OC(C1OC)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"87.04429": "Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True", "95.04928": "Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES OC1CCC(C)C1, Annotation [C6H12O-5H]+, Rule of HR True", "97.06488": "Theoretical m/z 97.064788, Mass diff 0 (0.95 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True", "98.09655": "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True", "99.04415": "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True", "99.08067": "Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True", "111.04435": "Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True", "115.0755": "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True", "124.11241": "Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N", "125.05997": "Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES OCOC1CCC(C)C1, Annotation [C7H14O2-5H]+, Rule of HR True", "127.07556": "Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True", "142.12299": "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True", "157.08623": "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True", "157.10155": "Theoretical m/z 157.10118, Mass diff 0 (2.35 ppm), SMILES C1=CC2C(C1)CCC3CCCC32, Annotation [C12H18-5H]+, Rule of HR True", "160.13321": "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True", "171.11707": "Theoretical m/z 171.11682, Mass diff 0 (1.46 ppm), SMILES C1=CC2C(CCC3CCCC23)C1C, Annotation [C13H20-5H]+, Rule of HR True", "199.11194": "Theoretical m/z 199.111739, Mass diff 0 (1.01 ppm), SMILES O=CC1=CC2C(CCC3CCCC23)C1C, Annotation [C14H20O-5H]+, Rule of HR True", "203.10715": "Theoretical m/z 203.106653, Mass diff 0 (2.45 ppm), SMILES O=CC1=CC2C(C1)CCC3CC(O)CC23, Annotation [C13H18O2-3H]+, Rule of HR True", "217.12222": "Theoretical m/z 217.122308, Mass diff 0 (0.41 ppm), SMILES O=CC1=CC2C(CCC3CC(O)CC23)C1C, Annotation [C14H20O2-3H]+, Rule of HR True"}, "num_peaks": "19", "compound_name": "Spinetoram J", "retention_time": 6.875065, "precursor_mz": 748.4996, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[87.04429, 367892.0], [95.04928, 288081.0], [97.06488, 2777411.0], [98.09655, 8992013.0], [99.04415, 801171.0], [99.08067, 1598443.0], [111.04435, 203657.0], [115.0755, 975367.0], [124.11241, 446241.0], [125.05997, 894301.0], [127.07556, 507677.0], [142.12299, 18851726.0], [157.08623, 430463.0], [157.10155, 1058798.0], [160.13321, 524113.0], [171.11707, 230127.0], [199.11194, 246050.0], [203.10715, 581698.0], [217.12222, 236328.0]]}, {"scannumber": "1646", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C25H24N4F6", "inchikey": "IQVNEKKDSLOHHK-UHFFFAOYSA-N", "smiles": "CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"86.09703": "Theoretical m/z 86.096974, Mass diff -0.001 (0 ppm), Formula C5H12N", "97.07668": "Theoretical m/z 97.076573, Mass diff -0.001 (0 ppm), Formula C5H9N2", "102.04713": "Theoretical m/z 102.04695, Mass diff -0.001 (0 ppm), Formula C8H6", "109.07671": "Theoretical m/z 109.076573, Mass diff -0.001 (0 ppm), Formula C6H9N2", "111.09241": "Theoretical m/z 111.092223, Mass diff -0.001 (0 ppm), Formula C6H11N2", "112.08799": "Theoretical m/z 112.087472, Mass diff -0.001 (0 ppm), Formula C5H10N3", "113.10799": "Theoretical m/z 113.107873, Mass diff -0.001 (0 ppm), Formula C6H13N2", "126.10352": "Theoretical m/z 126.103122, Mass diff -0.001 (0 ppm), Formula C6H12N3", "128.1188": "Theoretical m/z 128.118223, Mass diff 0.001 (4.5 ppm), SMILES N1=C(N)NCC(C)(C)C1, Annotation [C6H13N3+H]+, Rule of HR True", "151.03604": "Theoretical m/z 151.035379, Mass diff 0.001 (4.38 ppm), SMILES FC(F)C1=CC=C(C=C)C=C1, Annotation [C9H8F2-3H]+, Rule of HR True", "153.11414": "Theoretical m/z 153.113468, Mass diff 0.001 (4.39 ppm), SMILES N(=C)NC1=NCC(C)(C)CN1, Annotation [C7H14N4-H]+, Rule of HR True", "159.04243": "Theoretical m/z 159.04216, Mass diff -0.001 (0 ppm), Formula C8H6F3", "163.12367": "Theoretical m/z 163.123523, Mass diff -0.001 (0 ppm), Formula C10H15N2", "171.04259": "Theoretical m/z 171.04216, Mass diff -0.001 (0 ppm), Formula C9H6F3", "178.04718": "Theoretical m/z 178.046831, Mass diff -0.001 (0 ppm), Formula C10H6F2N", "183.04219": "Theoretical m/z 183.04162, Mass diff 0.001 (3.12 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CC, Annotation [C10H9F3-3H]+, Rule of HR True", "196.0376": "Theoretical m/z 196.036859, Mass diff 0.001 (3.78 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=N)C=C1, Annotation [C10H8F3N-3H]+, Rule of HR True", "198.05374": "Theoretical m/z 198.053059, Mass diff -0.001 (0 ppm), Formula C10H7F3N", "209.05803": "Theoretical m/z 209.05726, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CCC=C, Annotation [C12H11F3-3H]+, Rule of HR True", "213.06461": "Theoretical m/z 213.063958, Mass diff -0.001 (0 ppm), Formula C10H8F3N2", "218.05339": "Theoretical m/z 218.052979, Mass diff -0.001 (0 ppm), Formula C11H6F2N3", "223.04858": "Theoretical m/z 223.047759, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC)C=C1, Annotation [C11H11F3N2-5H]+, Rule of HR True", "225.06474": "Theoretical m/z 225.063958, Mass diff -0.001 (0 ppm), Formula C11H8F3N2", "238.05968": "Theoretical m/z 238.058664, Mass diff 0.001 (4.27 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC=N)C=C1, Annotation [C11H10F3N3-3H]+, Rule of HR True", "239.08025": "Theoretical m/z 239.079059, Mass diff 0.001 (4.98 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NN)C=C)C=C1, Annotation [C12H11F3N2-H]+, Rule of HR True", "247.08057": "Theoretical m/z 247.079528, Mass diff -0.002 (0 ppm), Formula C12H9F2N4", "253.14586": "Theoretical m/z 253.144769, Mass diff 0.001 (4.31 ppm), SMILES N(=CC=CC=1C=CC=CC1)NC2=NCC(C)(C)CN2, Annotation [C15H20N4-3H]+, Rule of HR True", "255.08643": "Theoretical m/z 255.085193, Mass diff 0.001 (4.85 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)N)C=C1, Annotation [C11H11F3N4-H]+, Rule of HR True", "267.08603": "Theoretical m/z 267.085199, Mass diff 0.001 (3.11 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)NC)C=C1, Annotation [C12H13F3N4-3H]+, Rule of HR True", "281.12677": "Theoretical m/z 281.126558, Mass diff -0.001 (0 ppm), Formula C15H16F3N2", "295.14307": "Theoretical m/z 295.142208, Mass diff -0.001 (0 ppm), Formula C16H18F3N2", "298.08517": "Theoretical m/z 298.083825, Mass diff 0.001 (4.51 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=N)C=CC=2C=CC=CC2)C=C1, Annotation [C18H14F3N-3H]+, Rule of HR True", "298.15424": "Theoretical m/z 298.153107, Mass diff -0.002 (0 ppm), Formula C15H19F3N3", "299.09323": "Theoretical m/z 299.091984, Mass diff -0.002 (0 ppm), Formula C13H11F4N4", "307.14276": "Theoretical m/z 307.142208, Mass diff -0.001 (0 ppm), Formula C17H18F3N2", "323.14941": "Theoretical m/z 323.147815, Mass diff 0.002 (4.93 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC2=NCC(C)(C)CN2)C=C1, Annotation [C16H19F3N4-H]+, Rule of HR True", "328.07541": "Theoretical m/z 328.074937, Mass diff -0.001 (0 ppm), Formula C19H10F4N", "334.15344": "Theoretical m/z 334.152551, Mass diff 0.001 (2.66 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NNC=NCC(C)(C)C)C=C)C=C1, Annotation [C18H22F3N3-3H]+, Rule of HR True", "348.08228": "Theoretical m/z 348.080621, Mass diff 0.002 (4.77 ppm), SMILES FC(F)C1=CC=C(C=CC(=N)C=CC2=CC=C(C=C2)C(F)(F)F)C=C1, Annotation [C19H14F5N-3H]+, Rule of HR True", "366.07346": "Theoretical m/z 366.071744, Mass diff -0.002 (0 ppm), Formula C19H10F6N", "495.20059": "Theoretical m/z 495.198341, Mass diff -0.003 (0 ppm), Formula C25H25F6N4"}, "num_peaks": "48", "compound_name": "Hydramethylnon", "retention_time": 6.67979, "precursor_mz": 495.1986, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[86.09703, 592073.0], [97.07668, 1102254.0], [102.04713, 162761.0], [109.07671, 152336.0], [111.09241, 210434.0], [112.08799, 1438576.0], [112.1001, 1334338.0], [113.10799, 1043525.0], [126.10352, 2018271.0], [127.11132, 687935.0], [128.1188, 2868988.0], [151.03604, 3123530.0], [153.11414, 318101.0], [159.04243, 1900688.0], [163.12367, 266550.0], [169.04726, 264978.0], [171.04259, 9972201.0], [178.04718, 949330.0], [183.04219, 978938.0], [196.0376, 218268.0], [198.05374, 693364.0], [209.05803, 231723.0], [213.06461, 1076938.0], [214.04874, 274804.0], [218.05339, 138241.0], [223.04858, 173264.0], [225.06474, 1428863.0], [238.05968, 4320120.0], [239.08025, 155000.0], [247.08057, 319312.0], [253.14586, 318558.0], [255.08643, 272181.0], [267.08603, 1563035.0], [270.13541, 250539.0], [281.12677, 392614.0], [295.14307, 440522.0], [298.08517, 500719.0], [298.15424, 170519.0], [299.09323, 317366.0], [307.14276, 192450.0], [323.14941, 13337730.0], [328.07541, 186287.0], [334.15344, 701456.0], [348.08228, 404641.0], [353.0658, 262110.0], [366.07346, 193709.0], [368.08932, 5815862.0], [495.20059, 2433116.0]]}, {"scannumber": "742", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H16N2O2", "inchikey": "IMIDOCRTMDIQIJ-UHFFFAOYSA-N", "smiles": "CN=C(Oc1ccc(c(c1)C)N(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"120.05733": "Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False", "122.06016": "Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO", "136.07611": "Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True", "137.08363": "Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False", "152.10725": "Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Aminocarb_1", "retention_time": 0.8035756, "precursor_mz": 209.129, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[120.05733, 176701.0], [122.06016, 1917070.0], [136.07611, 928093.0], [137.08363, 8823033.0], [152.10725, 186336.0]]}, {"scannumber": "1198", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H16N2O2", "inchikey": "IMIDOCRTMDIQIJ-UHFFFAOYSA-N", "smiles": "CN=C(Oc1ccc(c(c1)C)N(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"120.05733": "Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False", "122.06016": "Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO", "136.07611": "Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True", "137.08363": "Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False", "152.10725": "Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Aminocarb_2", "retention_time": 1.13997, "precursor_mz": 209.129, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[120.05733, 247123.0], [122.06016, 2666029.0], [136.07611, 1253139.0], [137.08363, 12201258.0], [152.10725, 242082.0]]}, {"scannumber": "687", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H20N2O2", "inchikey": "WZZLDXDUQPOXNW-UHFFFAOYSA-N", "smiles": "CCCOC(=NCCCN(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"86.0966": "Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True", "102.05516": "Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True"}, "num_peaks": "2", "compound_name": "Propamocarb_1", "retention_time": 0.7535679, "precursor_mz": 189.1603, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[86.0966, 201548.0], [102.05516, 5038638.0]]}, {"scannumber": "1108", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H20N2O2", "inchikey": "WZZLDXDUQPOXNW-UHFFFAOYSA-N", "smiles": "CCCOC(=NCCCN(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"86.0966": "Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True", "102.05516": "Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True"}, "num_peaks": "2", "compound_name": "Propamocarb_2", "retention_time": 1.081971, "precursor_mz": 189.1603, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[86.0966, 107829.0], [102.05516, 2507023.0]]}, {"scannumber": "711", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15N3O2", "inchikey": "MYPKGPZHHQEODQ-UHFFFAOYSA-N", "smiles": "CN=C(Oc1cccc(c1)N=CN(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"93.03365": "Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True", "107.04935": "Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True", "111.04435": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "118.04142": "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O", "120.04462": "Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True", "121.03984": "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O", "122.06016": "Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True", "165.1024": "Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True"}, "num_peaks": "13", "compound_name": "Formetanate_1", "retention_time": 0.7730471, "precursor_mz": 222.1239, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[93.03365, 1796.0], [107.04935, 1981.0], [111.04435, 82262.0], [118.04142, 1927.0], [120.04462, 150907.0], [121.03984, 67610.0], [122.06016, 5909.0], [122.75254, 1678.0], [150.98424, 1930.0], [165.1024, 143887.0], [173.50876, 2616.0], [200.05632, 2056.0], [208.52768, 2170.0]]}, {"scannumber": "1161", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15N3O2", "inchikey": "MYPKGPZHHQEODQ-UHFFFAOYSA-N", "smiles": "CN=C(Oc1cccc(c1)N=CN(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.03365": "Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True", "107.04935": "Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True", "111.04435": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "115.05429": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06996": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.04177": "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O", "120.04462": "Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True", "121.03984": "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O", "122.06016": "Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True", "124.07605": "Theoretical m/z 124.075689, Mass diff 0 (2.91 ppm), SMILES O(C1=CC=CC(N)=C1)C, Annotation [C7H9NO+H]+, Rule of HR True", "135.04427": "Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2", "145.06488": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "165.1024": "Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Formetanate_2", "retention_time": 1.13043, "precursor_mz": 222.1239, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 6330.0], [93.03365, 27201.0], [107.04935, 4024.0], [111.04435, 131558.0], [115.05429, 3711.0], [117.06996, 5571.0], [118.04177, 4476.0], [120.04462, 274740.0], [121.03984, 113412.0], [122.06016, 7843.0], [124.07605, 4049.0], [135.04427, 4178.0], [145.06488, 3067.0], [164.95049, 3848.0], [165.1024, 263802.0]]}, {"scannumber": "1328", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H18N2O2", "inchikey": "YNEVBPNZHBAYOA-UHFFFAOYSA-N", "smiles": "CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"134.07283": "Theoretical m/z 134.072623, Mass diff 0 (1.55 ppm), SMILES O(C=1C=C(C=C(C1)C)C)C, Annotation [C9H12O-2H]+, Rule of HR False", "136.07611": "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO", "150.092": "Theoretical m/z 150.091343, Mass diff 0.001 (4.38 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO-H]+, Rule of HR True", "151.09932": "Theoretical m/z 151.099168, Mass diff 0 (1.01 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO]+, Rule of HR False", "166.12282": "Theoretical m/z 166.122633, Mass diff 0 (1.13 ppm), SMILES OC=1C=C(C(=C(C1)C)N(C)C)C, Annotation [C10H15NO+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Mexacarbate", "retention_time": 1.682191, "precursor_mz": 223.1443, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[134.07283, 2632951.0], [136.07611, 26036728.0], [150.092, 1572118.0], [151.09932, 54847764.0], [166.12282, 1541928.0]]}, {"scannumber": "3999", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H21N2OCl", "inchikey": "OGYFATSSENRIKG-UHFFFAOYSA-N", "smiles": "Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03881": "Theoretical m/z 89.038575, Mass diff 0 (2.63 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "94.06543": "Theoretical m/z 94.065123, Mass diff 0 (3.27 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True", "106.06545": "Theoretical m/z 106.065123, Mass diff 0 (3.09 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N+H]+, Rule of HR True", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Monceren", "retention_time": 7.14553, "precursor_mz": 329.1426, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03881, 550831.0], [94.06543, 635265.0], [106.06545, 446416.0], [125.01307, 512150.0], [125.01532, 37442116.0]]}, {"scannumber": "2271", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H16N2O4", "inchikey": "WZJZMXBKUWKXTQ-UHFFFAOYSA-N", "smiles": "CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"136.03947": "Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True", "154.04993": "Theoretical m/z 154.049864, Mass diff 0 (0.43 ppm), SMILES OC(O)=NC=1C=CC=C(O)C1, Annotation [C7H7NO3+H]+, Rule of HR True", "182.08162": "Theoretical m/z 182.081175, Mass diff 0 (2.45 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OCC, Annotation [C9H11NO3+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Desmedipham", "retention_time": 6.430396, "precursor_mz": 301.1192, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[136.03947, 1773399.0], [154.04993, 1002798.0], [182.08162, 6480130.0]]}, {"scannumber": "2458", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H16N2O4", "inchikey": "IDOWTHOLJBTAFI-UHFFFAOYSA-N", "smiles": "COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"136.03947": "Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True", "168.06587": "Theoretical m/z 168.065519, Mass diff 0 (2.09 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OC, Annotation [C8H9NO3+H]+, Rule of HR True"}, "num_peaks": "2", "compound_name": "Phenmedipham", "retention_time": 6.570995, "precursor_mz": 301.1185, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[136.03947, 2596929.0], [168.06587, 7038054.0]]}], "queries": [{"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "45", "compound_name": "C019", "retention_time": 688.11, "retention_index": 4135.446429, "peaks_json": [[70.261357375322, 1769331.0], [82.0777101637279, 1721684.0], [92.0256956423549, 1063403.0], [104.057597689888, 2564581.0], [106.07773010104, 1697865.0], [118.073139793174, 3070732.0], [135.080430341161, 1465718.0], [144.946939559008, 1208427.0], [145.046705119092, 2856482.0], [164.985419247789, 16217649.0], [179.033979756352, 10865004.0], [180.980322946522, 4830502.0], [191.070496682473, 3188459.0], [192.078428243192, 3993484.0], [194.04893073403, 5942766.0], [195.046783458568, 4544081.0], [211.026857856803, 2083491.0], [213.039588698474, 3950087.0], [213.998834302427, 1664182.0], [248.988380501455, 23053112.0], [251.037178293, 10860752.0], [265.054817014529, 3722747.0], [265.089588392487, 3283162.0], [283.099929585291, 13668779.0], [313.053040045895, 8388200.0], [329.031653006854, 6682061.0], [341.157248840923, 18181095.0], [385.022947628725, 6484159.0], [399.075287615392, 4270821.0], [401.053681557414, 30562249.0], [401.124275228471, 4559258.0], [403.051400482668, 5874830.0], [415.106669687654, 54985895.0], [416.107049345269, 18386437.0], [417.104122333661, 8837789.0], [476.073864807294, 4515967.0], [489.124198650628, 43332063.0], [535.10922525834, 9870959.0], [536.110887614382, 4207959.0], [550.163296442538, 12203065.0], [551.161445828019, 6205283.0], [564.146181690587, 6031009.0], [609.130287444605, 3608658.0], [623.183150220198, 13681871.0], [638.166995588673, 2404616.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "102", "compound_name": "C008", "retention_time": 383.25, "retention_index": 2436.111111, "peaks_json": [[78.7781680742475, 2556976.0], [82.0287864194648, 8611959.0], [85.0104542195255, 4745054.0], [92.0495708428228, 5241931.0], [95.0491933558967, 2316015.0], [96.0078464060989, 4720367.0], [99.0260585452107, 42333146.0], [100.025652771381, 2210104.0], [100.029460129111, 1981052.0], [101.005418898448, 6144105.0], [101.02272083003, 3343084.0], [106.894747495922, 3789804.0], [108.892716700199, 4700928.0], [108.910416566696, 4697413.0], [110.908317235236, 3641673.0], [111.026121150586, 7898189.0], [113.034483087363, 1496932.0], [116.02876233702, 10183471.0], [119.015881013881, 1977959.0], [120.04434550515, 4465533.0], [125.034561908395, 2616569.0], [125.041780188163, 5642602.0], [126.036944910833, 5772477.0], [128.076372883456, 5931740.0], [136.941645253989, 15500747.0], [138.000329453771, 4425123.0], [138.939672935419, 14601520.0], [140.065140977456, 18496952.0], [142.044407303719, 9098154.0], [144.053483905356, 7606120.0], [145.067857890803, 7879741.0], [148.039287263976, 7328850.0], [153.036553916572, 14858551.0], [153.047854996355, 18125030.0], [156.059954180827, 5934059.0], [159.065697727649, 7272776.0], [167.06348032557, 99885797.0], [168.047501694808, 12449580.0], [168.068381413815, 19985484.0], [169.042872715042, 111801595.0], [170.045964437299, 9501453.0], [170.069851541155, 17765150.0], [171.039411915043, 2980892.0], [171.04718236227, 9542984.0], [177.039637442155, 5983921.0], [181.042632909891, 3502669.0], [183.058412555312, 14609802.0], [184.090614336983, 12693765.0], [185.073952424469, 56878550.0], [187.05314814224, 24897096.0], [187.070922888834, 7169841.0], [196.065548645302, 32801154.0], [201.076259513554, 6881178.0], [202.082996186392, 9963473.0], [203.091832141757, 11700196.0], [209.037561708176, 19568054.0], [215.091944217113, 45540404.0], [222.057912826487, 2321839.0], [224.061333736415, 316557240.0], [225.065854975194, 19218426.0], [226.057739905584, 15581615.0], [236.073581688389, 2890476.0], [241.084284214072, 266918712.0], [242.082852727802, 22182180.0], [242.113808861118, 31247515.0], [243.086918863664, 418906552.0], [244.087879713351, 32875754.0], [245.083884694317, 34083070.0], [245.102418520421, 496282494.0], [246.086942052118, 3927488.0], [246.104381502147, 46108369.0], [247.099256838605, 36816530.0], [255.098049725945, 44949432.0], [256.106489502489, 8942901.0], [257.113614660022, 348115589.0], [258.111154671539, 225329343.0], [260.106019952582, 13589581.0], [271.092946448454, 7106328.0], [283.092863658205, 12296168.0], [286.116540700788, 28928426.0], [299.123756429973, 23938922.0], [311.123743598071, 31911930.0], [313.103545925114, 15964826.0], [314.112019059855, 17126844.0], [315.119168534318, 139091990.0], [316.121760954668, 27755274.0], [317.115671168554, 8395068.0], [323.124134194834, 9863681.0], [329.153271349021, 8326999.0], [337.102993453864, 8384083.0], [339.1186928632, 11546547.0], [348.159939085995, 19818089.0], [356.134585694723, 9393398.0], [357.165585898507, 25573691.0], [371.163524965519, 21473801.0], [386.150201697644, 5663547.0], [427.153325080958, 3790746.0], [437.149979973353, 2944822.0], [517.203234692442, 22966974.0], [518.205129851345, 10282418.0], [519.202327050065, 5767781.0], [535.215134330149, 3167063.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "160", "compound_name": "C001", "retention_time": 268.99, "retention_index": 1800.989583, "peaks_json": [[72.0389617714179, 56416115.0], [76.0256553376053, 49220925.0], [76.0295086554853, 17884882.0], [77.0053275563467, 26589154.0], [83.0127800769552, 72764369.0], [83.031134902227, 10179311.0], [86.7773291870617, 23734479.0], [87.0624748029292, 7498889.0], [93.7759098981009, 12284319.0], [97.0468722156908, 49324192.0], [99.0260406168298, 118701269.0], [103.002983736029, 18397693.0], [106.894754414816, 8004841.0], [111.007632749245, 107433124.0], [117.018501739727, 52467543.0], [131.034273710906, 359133132.0], [133.013526291087, 493499083.0], [133.031172492717, 17650343.0], [135.01033343891, 29110842.0], [135.029247366931, 21569969.0], [135.046364355946, 10818621.0], [136.941594609304, 50570227.0], [138.939618370595, 53903907.0], [139.002532294836, 49931624.0], [139.056768289213, 98175121.0], [141.036538750422, 115707572.0], [141.084158860874, 74023269.0], [142.104641843961, 441884594.0], [143.015834635052, 48987316.0], [143.052340331432, 420396997.0], [143.10428859825, 31762860.0], [143.107947705172, 44080773.0], [145.049469553608, 40966670.0], [147.065597668017, 3426705457.0], [148.066687703799, 456715218.0], [149.044686744287, 2485055493.0], [149.051982158561, 15135407.0], [149.062214633403, 244773900.0], [149.068434618167, 23246006.0], [150.04583614918, 369731636.0], [150.064532557665, 20279235.0], [151.023931616767, 305971501.0], [151.041613361558, 216314524.0], [152.023573104507, 39184709.0], [155.052170983022, 14728905.0], [157.031392134453, 61582084.0], [157.049811244805, 28679691.0], [159.046994608899, 9542515.0], [159.112043200462, 43124161.0], [163.096936467212, 259054581.0], [164.096242459652, 39496478.0], [165.093540352647, 75534890.0], [167.05522365918, 82592725.0], [168.054993436637, 9530750.0], [169.031329681702, 63326558.0], [171.010634911705, 74220303.0], [173.044685418755, 35853332.0], [177.039641177724, 20626924.0], [183.047097257536, 4559958550.0], [183.057249262756, 17431309.0], [184.046358120662, 106511561.0], [184.050443416, 414898624.0], [185.026407772471, 30996555.0], [185.043991660752, 154888217.0], [185.050867499577, 29446895.0], [185.062853536402, 75038250.0], [186.047199218887, 20807119.0], [191.037148572664, 28320845.0], [191.05526102196, 16327982.0], [195.094677873356, 7614346.0], [197.059793589486, 8688331.0], [201.039634295494, 20060252.0], [201.057764327742, 27419375.0], [211.041705745044, 1447339674.0], [212.041045979022, 25597653.0], [212.046025666707, 122581545.0], [213.021020474351, 91489413.0], [213.0391072084, 57195084.0], [214.144261002848, 35457490.0], [215.05549778228, 201625005.0], [215.091952078065, 46374386.0], [216.055525333011, 17909976.0], [217.03448664281, 74746711.0], [217.052170715974, 20626232.0], [218.071997852185, 19993432.0], [219.067881752754, 18067688.0], [222.082854522646, 135778814.0], [223.081182745765, 99300044.0], [223.08893130958, 16433468.0], [229.071095584099, 18581195.0], [232.085631037087, 26441905.0], [233.083493178908, 22919204.0], [237.114642446406, 27809453.0], [239.094719461519, 123875816.0], [240.093989220693, 10465340.0], [241.091358474241, 15998965.0], [243.050410724226, 30433441.0], [244.094291460025, 51273034.0], [245.029458131547, 23650783.0], [245.102463054765, 410722160.0], [246.103646000958, 29809430.0], [254.113905808742, 22337484.0], [257.066031671279, 2765507323.0], [258.06825165759, 197732377.0], [259.045756297035, 43018820.0], [259.063114651546, 129205654.0], [259.070275285318, 18682083.0], [259.081366811747, 116924177.0], [259.141876089913, 14942245.0], [260.066192507073, 34929695.0], [271.082012120742, 19885715.0], [271.984081051135, 9431717.0], [272.089691979189, 22169503.0], [273.079719357873, 78308182.0], [273.097313808265, 16543374969.0], [273.118950007375, 92869850.0], [274.099806030141, 2287536735.0], [274.217141933613, 13039644.0], [275.076294945676, 7983986.0], [275.094216227449, 981222446.0], [275.102436109944, 129418610.0], [276.099267515345, 122244937.0], [277.090215982851, 33999808.0], [285.061379459212, 303738160.0], [286.062906536822, 68620774.0], [287.040073409788, 51679456.0], [291.090077299697, 14024565.0], [301.092508128805, 68301704.0], [303.125948109573, 351901308.0], [304.126475755685, 52106541.0], [305.105961546843, 74641578.0], [305.141578526376, 704639078.0], [306.106418430419, 10669352.0], [306.142348989784, 108317196.0], [307.137660131412, 71896338.0], [319.121110115292, 121722887.0], [320.121965587385, 18034460.0], [331.085397367351, 45683149.0], [331.120777785729, 82200798.0], [333.100808283225, 57324043.0], [334.101214968996, 15734107.0], [345.136450879654, 36564648.0], [347.116266654718, 1786077575.0], [348.117170455813, 502372522.0], [349.111470583401, 192929894.0], [350.114867228446, 38403869.0], [363.147239489188, 501421400.0], [364.14867021705, 132299410.0], [365.143392649651, 42979349.0], [373.13035299357, 19528621.0], [375.111094687722, 568049382.0], [376.111995370639, 271597888.0], [377.106990479324, 108165315.0], [378.108779821015, 22975281.0], [420.247671297531, 27440183.0], [421.171688653814, 10506179.0], [437.166396736386, 13112392.0], [465.161043379028, 95478801.0], [466.161597834963, 34006381.0], [467.158862655379, 15850483.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "75", "compound_name": "C010", "retention_time": 271.76, "retention_index": 1815.416667, "peaks_json": [[74.0648599976579, 2331310.0], [74.0982071329357, 3142939.0], [76.0323849976885, 41159396.0], [76.0656850092731, 960931.0], [77.0318554097471, 3598305.0], [77.0356123879505, 802203.0], [78.0292364748547, 1630024.0], [78.0968370928729, 805407.0], [78.126403291789, 3508136.0], [88.0656518070162, 3106235.0], [89.1201327533686, 992913.0], [90.0931616108975, 1791039.0], [90.1264570206002, 4857057.0], [92.1071978257648, 1045033.0], [94.1545338523452, 1447377.0], [102.12638819522, 975325.0], [104.093832270658, 1123315.0], [106.121149318186, 1509883.0], [106.154615341325, 4796750.0], [107.129167494293, 13689262.0], [108.055341626043, 819902.0], [108.135284721264, 2737937.0], [110.182750747843, 1218393.0], [118.154533734757, 2252994.0], [120.048795134363, 3118905.0], [120.05545372843, 56476390.0], [121.054939976441, 2509121.0], [121.058853766603, 2346478.0], [121.143231934286, 1530140.0], [122.05225135748, 2219120.0], [122.149384569157, 5315545.0], [122.182667284706, 1784125.0], [132.054968772294, 50763489.0], [134.182677176262, 1063888.0], [136.084083848357, 13966342.0], [137.059767795561, 3523393.0], [137.086878523654, 1417796.0], [138.065827841144, 3737295.0], [138.177598969977, 8467784.0], [148.083736037499, 5722935.0], [149.092952214733, 5539138.0], [164.111658794654, 4781676.0], [165.121264645112, 1118782.0], [180.139897761474, 1839367.0], [186.261753445419, 1688923.0], [195.161718039649, 597703.0], [196.16779925966, 5153378.0], [212.196331609314, 1044901.0], [213.205413147112, 4823461.0], [214.178492134033, 872909.0], [226.089494356547, 3428859.0], [229.234200053831, 1071342.0], [244.252742066233, 899323.0], [259.274769771321, 597513.0], [260.281072617886, 2767658.0], [261.290643863973, 1208492.0], [268.404490305895, 1198600.0], [276.312141526377, 951628.0], [277.318313142441, 3816700.0], [293.346593882399, 726925.0], [309.375250457867, 899895.0], [310.381078919844, 4659988.0], [311.387345297053, 24286684.0], [312.394070075839, 77119451.0], [313.396963036504, 15398452.0], [314.390552944335, 3065575.0], [314.399778898154, 1276942.0], [326.410558591205, 1457581.0], [327.385217336887, 700689.0], [327.416815902898, 1481974.0], [328.391885626277, 2521764.0], [329.397982197985, 13276722.0], [330.403963356557, 41962736.0], [331.407288294656, 8294118.0], [332.4002214553, 1539765.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "79", "compound_name": "C009", "retention_time": 224.1, "retention_index": 1606.578947, "peaks_json": [[70.0651474139309, 139112424.0], [71.0684902270135, 7777594.0], [74.0420803705567, 172011602.0], [76.0389064937465, 12494321.0], [80.0494584523359, 10633142.0], [83.0311553711466, 9481154.0], [83.0365713984882, 11928816.0], [84.0444187108419, 781379004.0], [85.0475543482753, 29552029.0], [92.0526415544073, 23291723.0], [96.0263971718118, 8694130.0], [97.0760843858935, 5191823.0], [98.0420971537648, 44148659.0], [110.042094933292, 17569164.0], [112.057757845851, 120425308.0], [113.060878117354, 11530464.0], [113.065475349947, 29433959.0], [115.068660545159, 14885084.0], [117.096785073614, 41610153.0], [128.088974937905, 3176257102.0], [129.084336283751, 31726391.0], [129.088599822012, 154452062.0], [129.092243327164, 193059260.0], [130.085882872455, 105974980.0], [130.091953806764, 12436064.0], [142.104728421893, 1378680520.0], [143.099515155453, 17230789.0], [143.104305019259, 69973033.0], [143.107987575828, 104807155.0], [144.101457214594, 47262430.0], [144.107604158414, 87979954.0], [147.09517119681, 9341143.0], [154.068219317632, 44835481.0], [157.067782241913, 61769597.0], [157.115438273807, 22409692.0], [158.063016986513, 148590120.0], [162.089012638044, 38410164.0], [163.112375602318, 67297177.0], [163.116061438833, 29137485.0], [166.071517232473, 2637997.0], [169.091734615225, 7240314.0], [169.115450239152, 13324067.0], [176.091971992079, 11420700.0], [198.076865393911, 11317317.0], [202.107669445246, 99282092.0], [216.050840264917, 25368748.0], [216.123457137849, 89587360.0], [217.125002543748, 19623810.0], [227.103101110301, 34734291.0], [230.102912184687, 1431679218.0], [232.099695135799, 98655211.0], [236.131918237478, 28315772.0], [240.087635671579, 8305788.0], [241.154860899519, 32994751.0], [243.134204923439, 100268651.0], [244.118620160097, 81705892.0], [245.126148690942, 84188858.0], [246.118713398318, 68986602.0], [246.13394892703, 10503956854.0], [247.135560589937, 1079597157.0], [248.130785854386, 761465084.0], [249.135473253515, 64125725.0], [258.157992411573, 33386236.0], [259.141670012822, 42922962.0], [260.094530835753, 26697267.0], [273.121623153072, 26043763.0], [274.12860026311, 102801870.0], [275.131105637184, 14079930.0], [330.136661226378, 17935324.0], [332.115055198097, 33155258.0], [348.147799838405, 311563864.0], [349.148833391025, 70017143.0], [349.20868703784, 42455220.0], [350.144280194407, 39912646.0], [350.2040314465, 121155420.0], [363.171374525576, 196318825.0], [363.175076842359, 32440531.0], [364.172728479024, 53615436.0], [365.168566275393, 17869772.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "60", "compound_name": "C011", "retention_time": 322.28, "retention_index": 2083.777778, "peaks_json": [[76.283885200383, 48758943.0], [76.5338715278987, 7330057.0], [81.033530773467, 24285748.0], [103.057424266746, 75855115.0], [111.026113437095, 11609338.0], [125.041734730414, 4160199.0], [143.052306505082, 69840390.0], [144.053895325187, 9336526.0], [153.072839624251, 4520937.0], [177.076273317809, 24683428.0], [181.067313356117, 5000321.0], [189.076124128862, 137616624.0], [191.091545005862, 1271941341.0], [192.093082227574, 162051910.0], [193.088516871839, 79021596.0], [203.05526208632, 7596834.0], [203.091758399588, 16094434.0], [204.099524919261, 479242795.0], [205.053116336146, 17657713.0], [205.070877855025, 12997271.0], [205.098648436094, 35529589.0], [206.096652118325, 38137097.0], [207.068717751505, 5872517.0], [215.091963730439, 57346579.0], [217.071268460144, 101151529.0], [217.107439740029, 3008061011.0], [217.120599219026, 18976724.0], [218.071421909215, 7584138.0], [218.111157422962, 135615929.0], [219.067855798403, 8668305.0], [221.084188869749, 459386964.0], [222.082806852273, 62375377.0], [223.081082300298, 43091167.0], [228.099433659776, 13084548.0], [239.055166037926, 12858835.0], [239.094698448033, 55801273.0], [241.091558016218, 4820209.0], [255.086475307821, 14656926.0], [265.110639707297, 430889044.0], [266.110398522331, 62537248.0], [267.107664435978, 35879260.0], [291.126272427249, 232033331.0], [293.122582892229, 21633679.0], [303.125958014117, 19190277.0], [304.134521280581, 20404876.0], [305.141591931944, 3473641239.0], [306.142075983677, 691061412.0], [307.137742387683, 338327260.0], [308.140557563281, 44039918.0], [316.133244628652, 16028985.0], [317.142174241451, 23656199.0], [318.149353523284, 1793017305.0], [329.142182403421, 12334206.0], [343.156260753335, 85679829.0], [344.158945743286, 19266508.0], [367.160275896842, 105372219.0], [392.168333222764, 7002831.0], [393.176681587806, 80010031.0], [432.200378434683, 189476983.0], [433.206131669451, 102761038.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "55", "compound_name": "C013", "retention_time": 471.03, "retention_index": 3168.684211, "peaks_json": [[78.0419730877832, 2368518.0], [78.0464517452347, 27659608.0], [80.0575686138474, 4852405.0], [80.0620726266786, 4335717.0], [82.077723849543, 3241627.0], [84.0889032082991, 2934749.0], [85.1012327448111, 8558262.0], [92.0621020014837, 11793478.0], [96.0889143149327, 18526121.0], [98.1045714716139, 4956771.0], [112.120196247652, 2328365.0], [118.073209605885, 6628830.0], [124.120146441277, 10267058.0], [125.132492269073, 14066785.0], [127.057380136281, 12437446.0], [130.080821990819, 8893887.0], [134.108970068474, 12657216.0], [139.148071045442, 3719823.0], [141.070083319782, 9973131.0], [144.093492865764, 5476298.0], [148.120067269518, 10514748.0], [151.057275342057, 8171723.0], [155.087332200892, 36078426.0], [156.092934927972, 5701562.0], [160.039216264642, 6051499.0], [168.096079823693, 12854502.0], [170.108456088609, 2102886.0], [172.120083708266, 5486472.0], [172.124571647352, 4753634.0], [194.197954365635, 1845731.0], [207.101729466849, 212452545.0], [209.135564514886, 2376859.0], [222.094125600635, 10427549.0], [228.187305885476, 10580455.0], [235.151268874707, 6223489.0], [242.19810450196, 1584414.0], [257.217653559754, 1323921.0], [264.10498266712, 7730254.0], [286.129147867981, 12690420.0], [297.257846347009, 7339027.0], [300.280767325326, 2056178.0], [303.213698613085, 7998748.0], [311.273627575072, 8091654.0], [312.277993856253, 1416664.0], [313.053036971607, 25723968.0], [314.296557915216, 11593408.0], [345.260912454812, 10465506.0], [353.320009154806, 61523306.0], [355.326724319955, 3463336.0], [357.136488012862, 9980274.0], [416.346688843113, 1895680.0], [430.361629333123, 1348470.0], [457.382680900654, 882862.0], [624.30876303981, 31553514.0], [626.306607666438, 7713203.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "32", "compound_name": "C041", "retention_time": 122.44, "retention_index": 1079.198718, "peaks_json": [[73.0841293753643, 962537.0], [92.9922681974622, 25809589.0], [93.5236243719193, 7832508.0], [93.9918503397022, 4037554.0], [94.9892593290089, 9273560.0], [102.528897846033, 5258508.0], [103.032878700634, 5618676.0], [106.048287181011, 17919228.0], [116.082937025519, 19358163.0], [116.088997408008, 2749072817.0], [116.093789141941, 21174548.0], [117.085953932526, 5958559.0], [117.088526521735, 137197201.0], [117.09226575013, 144026411.0], [117.095343138483, 3078493.0], [118.085738968471, 93658275.0], [118.091857064635, 7792967.0], [118.095506285782, 3082221.0], [120.088840757968, 158124.0], [129.052817882804, 2757896.0], [144.047597981883, 6935455.0], [154.03180616847, 40749504.0], [155.035134922158, 4354801.0], [156.011148185837, 2560241.0], [172.042203916163, 16922092.0], [178.047197818956, 372134.0], [190.107642341182, 143044792.0], [191.109992585577, 20336483.0], [192.104283767627, 9359612.0], [204.050979060253, 4818700.0], [205.059630310281, 24572956.0], [244.042971889438, 1521120.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "26", "compound_name": "C050", "retention_time": 128.53, "retention_index": 1117.761905, "peaks_json": [[72.0264235348245, 4721310.0], [75.0234110401587, 7374271.0], [75.0288404069534, 9420937.0], [86.9717728755449, 9553539.0], [88.9509947069327, 6380434.0], [97.088645546243, 920854.0], [100.00330732202, 18214503.0], [102.073359041231, 484549126.0], [103.002973695426, 21838182.0], [105.0182950443, 11385761.0], [108.947110640446, 3717342.0], [111.104289675305, 332703.0], [121.013504188071, 6619997.0], [125.115354944476, 203282.0], [126.07873680909, 3985431.0], [126.09126504704, 166277.0], [135.029243788737, 15067415.0], [136.028743365687, 1890760.0], [138.12768595069, 120407.0], [139.135466943364, 514343.0], [141.114666977312, 105023.0], [154.12267450124, 570893.0], [155.125838888868, 379417.0], [164.056158349268, 17940696.0], [169.146107075272, 101177.0], [202.089475090678, 1676418.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "21", "compound_name": "C069", "retention_time": 130.09, "retention_index": 1125.190476, "peaks_json": [[86.0056992427902, 2711333.0], [101.02092811015, 3817939.0], [102.01824104698, 2389368.0], [103.044500912426, 2599397.0], [134.021244935394, 7182554.0], [146.008780268064, 1367318.0], [147.080421965043, 14473000.0], [148.078270560108, 1986369.0], [150.063347848235, 15005563.0], [160.024341555837, 18657982.0], [161.023889637628, 2526313.0], [162.021068924533, 1259410.0], [162.08910170411, 10872364.0], [163.08856145602, 1564931.0], [164.085896362468, 2996801.0], [192.068147602328, 1778215.0], [205.093030465047, 15763166.0], [220.081704158572, 39287616.0], [235.106747182104, 27798083.0], [236.106761692076, 1814974.0], [237.101952207865, 2170725.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "52", "compound_name": "C014", "retention_time": 149.98, "retention_index": 1221.770833, "peaks_json": [[71.0059844923227, 3825886.0], [71.9719666199499, 2166479.0], [71.9900274909774, 5812873.0], [74.0056852185202, 1536988.0], [74.0420925124285, 85880395.0], [79.0160789578856, 8574277.0], [85.0216594051064, 4514728.0], [87.031715406872, 3536909.0], [88.0207532276727, 7725109.0], [96.0370376132644, 1390446.0], [97.026526300911, 1733657.0], [99.0373282728119, 46094181.0], [100.040639660483, 1317843.0], [101.016609964186, 4393447.0], [101.034181851708, 2732012.0], [101.982609735342, 9545469.0], [102.000154630876, 3315030.0], [114.02337740682, 1266787.0], [115.998233384024, 4797001.0], [116.002585802064, 3777476.0], [116.999837201447, 3953446.0], [119.027195812781, 3269929.0], [124.124646735598, 2915545.0], [126.977832876968, 2581375.0], [128.993436567228, 1392319.0], [134.008812371911, 2838933.0], [139.014200420375, 5051498.0], [141.02968959348, 1858095.0], [143.008967679257, 1557248.0], [148.078032847282, 11287010.0], [150.057633341253, 2497984.0], [153.047823262435, 6054496.0], [155.045390031855, 1862038.0], [156.029483507169, 6196916.0], [157.024814767971, 15561377.0], [158.024371181576, 2235917.0], [159.040363777896, 6614978.0], [171.076628128387, 174884309.0], [173.056092525207, 246443371.0], [173.073320230047, 11930444.0], [174.055469266463, 32241937.0], [174.064431830768, 4896433.0], [175.052942497634, 10359429.0], [188.079602574762, 3753549.0], [189.087411152082, 1350660743.0], [189.102579433817, 5548747.0], [191.066172973803, 28653602.0], [192.066343508406, 3746252.0], [192.085666376903, 5235061.0], [193.062734540397, 1479505.0], [204.110859488613, 15338874.0], [248.077454886349, 1066716.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "37", "compound_name": "C029", "retention_time": 153.57, "retention_index": 1240.46875, "peaks_json": [[70.0777148746335, 4628348.0], [71.0311889268447, 10348800.0], [72.0264171131849, 4675511.0], [75.5237480195228, 3311751.0], [80.5341111230064, 1113203.0], [84.5289499790363, 904070.0], [84.9978676202449, 475483.0], [85.9877142058692, 13691265.0], [88.0577152937335, 40756276.0], [89.0572770956514, 1887066.0], [89.0610580243452, 1120093.0], [89.5393289823848, 733999.0], [90.0369470098526, 22547940.0], [90.0546281186615, 1708505.0], [94.0319706510303, 4266384.0], [96.0933494808596, 4367354.0], [100.003329723351, 12633966.0], [101.028937252588, 1252272.0], [102.018321047491, 1947749.0], [113.023726033145, 15565750.0], [116.044729014453, 1283033.0], [116.052564867506, 568978681.0], [118.049483279673, 21775168.0], [118.055881458895, 2063016.0], [118.059401491989, 277881.0], [120.028311671125, 1667067.0], [132.029600927707, 72202424.0], [132.076033673692, 1072851.0], [132.083789233333, 199563995.0], [133.085424266122, 52777052.0], [134.081030944495, 7990463.0], [143.039590667104, 3994312.0], [159.07085776526, 16908275.0], [160.070533147222, 670731.0], [161.067967200907, 6626488.0], [179.052187349018, 19960617.0], [234.098540246274, 14389094.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "128", "compound_name": "C006", "retention_time": 156.39, "retention_index": 1255.15625, "peaks_json": [[70.7588135394428, 14991229.0], [74.7662475018644, 269297750.0], [75.016693771762, 29126586.0], [75.0358175233067, 9683738.0], [75.0436628332073, 197475092.0], [75.2660151925286, 27199590.0], [78.5223824605991, 12084905.0], [83.0855323069538, 6916753.0], [88.9509687651041, 12259177.0], [97.1012165180785, 4604582.0], [102.073379819497, 837785663.0], [102.966588569368, 33034000.0], [103.076739132831, 42621008.0], [104.982277886207, 21328382.0], [106.961542715112, 16081790.0], [117.018558321006, 43095678.0], [120.977112424336, 38610175.0], [120.986936580287, 28935811.0], [122.966061358401, 18192433.0], [134.016825192648, 17144452.0], [134.992736602514, 117711148.0], [135.992431091763, 12362634.0], [136.97203610622, 45386657.0], [137.008539212761, 22519528.0], [138.98766081822, 15110335.0], [151.033814496838, 272227238.0], [152.023596394154, 24841802.0], [153.003234825472, 90613709.0], [154.002895093264, 8609436.0], [154.982603098801, 33086643.0], [162.969599065729, 26713375.0], [164.949017356284, 27534145.0], [164.958664331128, 23625901.0], [164.985398334148, 25389803.0], [166.937836070126, 19164699.0], [166.974334619108, 28461065.0], [174.112685389085, 517888524.0], [175.11227584893, 254429632.0], [176.109560999585, 158140762.0], [176.985228265269, 26487199.0], [177.021621757925, 9512380.0], [178.964460933321, 34623609.0], [178.974209348109, 14658166.0], [180.943766607239, 7866133.0], [180.953527623547, 142688555.0], [180.980270856347, 15965220.0], [180.990006852001, 11759420.0], [181.952844778769, 14522204.0], [182.96930422492, 51123547.0], [189.02180578818, 99746274.0], [190.021152071509, 15336510.0], [191.000788518724, 437422428.0], [191.018428830595, 9926302.0], [191.037333648262, 7804646.0], [192.000494040896, 68163234.0], [192.006521159849, 1452465.0], [192.980256377332, 286998284.0], [192.989947314694, 21968400.0], [192.997640514717, 45716233.0], [193.016642366897, 92056978.0], [193.979542320976, 42401897.0], [194.016131240973, 14090996.0], [194.969366652325, 11015434.0], [194.977046289398, 27012078.0], [194.995741026565, 28032930.0], [195.005549961273, 41937251.0], [196.975026481271, 20217719.0], [196.984748552794, 19874468.0], [198.96424566449, 72346017.0], [199.963297827263, 5467044.0], [205.053221806375, 82933387.0], [205.107620579478, 111245150.0], [206.052336167493, 10720154.0], [207.032138830925, 426977902.0], [208.031440261093, 57430606.0], [209.011369194115, 302828720.0], [209.029050079901, 50708168.0], [210.010617857715, 35883223.0], [210.991801987911, 128071549.0], [211.000480092161, 743842504.0], [211.00805688742, 26890676.0], [211.027173442447, 12370620.0], [211.990611024149, 18083679.0], [211.999243763015, 65527692.0], [212.004888193957, 7737601.0], [212.987548322924, 12961451.0], [212.997492056665, 46711226.0], [213.003907930306, 6906171.0], [225.052738922709, 1011271502.0], [225.057028375661, 91255219.0], [226.05171265661, 114411575.0], [226.057514686039, 8046737.0], [227.022393265404, 18515063.0], [227.032031600798, 154824168.0], [227.053121853469, 84022808.0], [229.001419391767, 27757772.0], [229.012369236307, 28514573.0], [251.985356435974, 8570399.0], [252.993951473513, 57191251.0], [255.007906060993, 55431372.0], [267.009873325928, 175596459.0], [268.009674826672, 25470696.0], [269.006733543281, 13560432.0], [269.024042851997, 91390111.0], [270.02371331098, 13571218.0], [271.021086849643, 9829234.0], [283.039247376978, 1276736941.0], [284.039500186972, 189359258.0], [285.036092118329, 127250506.0], [286.036455644033, 7350962.0], [295.607327049769, 8665637.0], [297.796218685009, 9363913.0], [298.06385192993, 71565456.0], [299.039524081663, 22991839.0], [299.071009675447, 17982471221.0], [299.091280733541, 94471375.0], [299.105750743283, 19854776.0], [300.071429803414, 3279781647.0], [300.354869573157, 8525114.0], [301.067910960327, 1817775689.0], [302.066664426294, 211425913.0], [302.596538333077, 8124158.0], [303.063261329832, 58372101.0], [313.087644860317, 20393419.0], [314.094743792248, 1024035232.0], [315.094383693371, 179663587.0], [316.09117729535, 96776013.0], [317.091528595518, 10329818.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "35", "compound_name": "C037", "retention_time": 164.57, "retention_index": 1297.760417, "peaks_json": [[88.065648072109, 2909417.0], [100.05774324508, 570828303.0], [104.052663354691, 113057636.0], [115.039365172821, 6912201.0], [132.039935340714, 13068261.0], [150.084318938918, 3273009.0], [151.057218718849, 5621473.0], [174.101827649603, 69576952.0], [174.121707683095, 41793928.0], [174.129399107662, 26043834.0], [175.074182132731, 8755034.0], [176.080082088973, 6953227.0], [176.115263922415, 58860549.0], [177.087385610171, 12117618.0], [177.112969447331, 58005786.0], [178.071552708833, 4329893.0], [184.102504790013, 4927512.0], [188.037593629224, 28574515.0], [188.055489248915, 19926891.0], [190.052504774761, 9071110.0], [240.087098126988, 13755638.0], [246.115844704042, 147165843.0], [247.11526397017, 16371542.0], [248.112516183694, 15630764.0], [248.125810692553, 33707017.0], [248.131422378151, 2161708928.0], [248.146915664032, 18210297.0], [249.13338272019, 294557644.0], [250.129606017071, 227935940.0], [251.106719477652, 21879037.0], [251.128730170043, 22443020.0], [254.045550223759, 639791.0], [276.123899136767, 500776763.0], [277.126049507598, 77562674.0], [278.122767633947, 41927737.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "43", "compound_name": "C021", "retention_time": 174.46, "retention_index": 1347.777778, "peaks_json": [[72.0264091966997, 7472857.0], [88.0577088714458, 75511733.0], [100.021291862912, 145425986.0], [115.074466691225, 16771253.0], [116.052582380058, 482773646.0], [117.053536429165, 30325084.0], [118.049377960975, 14118270.0], [144.047587075185, 25734799.0], [144.065861001757, 21394752.0], [152.106985820201, 1914175.0], [172.097257258321, 132490527.0], [174.039898822532, 56190890.0], [188.092123859557, 2852792256.0], [189.092734875815, 363952910.0], [190.095005392376, 10870144.0], [192.050464793393, 8973928.0], [204.112556460432, 63942318.0], [204.123376447631, 12719839761.0], [204.134676198312, 66737867.0], [204.139941497902, 46318871.0], [205.122632691615, 1150416823.0], [205.126662299229, 458925490.0], [206.120266399826, 887840102.0], [206.126113762009, 75294274.0], [207.124053272438, 77824785.0], [208.117049207678, 12307457.0], [215.145969010933, 4760385.0], [216.088392455766, 405059144.0], [217.086705454619, 37923505.0], [218.06595654972, 27566454.0], [218.090280660191, 42294660.0], [218.102483700947, 814574173.0], [219.101982405783, 183247942.0], [228.110874054133, 11293007.0], [260.131785679153, 11160513.0], [262.110673670276, 31458181.0], [278.141910039176, 689863784.0], [279.14171697765, 106291754.0], [280.138379911323, 68542502.0], [290.105762618935, 8621932.0], [306.136776606337, 161984129.0], [307.137483661718, 26795541.0], [308.134616672218, 10569487.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "52", "compound_name": "C016", "retention_time": 179.44, "retention_index": 1372.929293, "peaks_json": [[72.7865413795848, 11053016.0], [76.0213646333752, 59206242.0], [86.0420870540736, 225533571.0], [87.0624776950782, 21372082.0], [94.031968242506, 5379284.0], [99.0624848569809, 8373743.0], [101.065578958178, 580382063.0], [102.065087486925, 29099700.0], [102.068929955634, 24457328.0], [103.062411030714, 19116993.0], [117.07243604453, 328676795.0], [118.072671501619, 17259686.0], [118.076366276482, 22067336.0], [119.070202511149, 13483430.0], [129.08861813606, 20358954.0], [129.092276040002, 25640101.0], [130.06011952178, 9655585.0], [130.067560646277, 74460539.0], [130.085939269477, 14047444.0], [131.051786739069, 77155784.0], [131.057228836848, 5892782.0], [132.053815168466, 9945148.0], [162.07652189767, 28278876.0], [166.071447902565, 2131407.0], [176.091961706958, 20359637.0], [177.039595821552, 14107543.0], [186.112644914298, 35742801.0], [187.083534505033, 2872457.0], [202.107788980815, 334102807.0], [203.091631632482, 47452203.0], [203.107437976876, 31819921.0], [204.078652652347, 15905573.0], [205.075050681063, 12835558.0], [209.110379746737, 8896653.0], [218.138865175698, 1509022704.0], [218.151727223505, 14813284.0], [219.139434277936, 162304737.0], [220.135999858668, 122208241.0], [221.140005152944, 9266678.0], [222.11182652092, 5070439.0], [224.133938402791, 5579137.0], [231.086793174909, 17467855.0], [232.082126936244, 4650017.0], [232.099725623874, 5669989.0], [291.150168877686, 853154478.0], [292.157980784891, 403452660.0], [294.155602988375, 31675973.0], [295.156542751759, 3658441.0], [322.14914268189, 3261459.0], [323.007108119393, 35075548.0], [401.984380095051, 5308469.0], [443.139940152175, 432200.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "39", "compound_name": "C025", "retention_time": 220.4, "retention_index": 1588.172043, "peaks_json": [[86.0546034160969, 4233859.0], [98.0546561234615, 5879036.0], [98.0600901779517, 9026381.0], [99.0678953395317, 3983913.0], [101.029104891615, 990685.0], [101.995140172271, 1181568.0], [114.073423022262, 62662130.0], [127.03222555692, 4696514.0], [127.081178438345, 10999132.0], [128.040085859381, 724327.0], [130.060045045821, 3511701.0], [143.06934696188, 19506953.0], [153.060394297876, 3832725.0], [154.992258346541, 18574763.0], [156.034779027088, 4913091.0], [157.089745216771, 178506862.0], [158.089661285724, 20609457.0], [181.079057613068, 5811601.0], [182.969290052984, 13920969.0], [209.098070023574, 2202098.0], [211.000467232136, 118673095.0], [211.107760650974, 15493946.0], [211.99957568137, 9779204.0], [212.117038306675, 3905392.0], [212.997496375256, 7444415.0], [227.03220797037, 13974530.0], [229.011784503816, 11805841.0], [237.016166597947, 11812605.0], [239.055356959183, 6727059.0], [240.050700289777, 3245809.0], [240.058987122192, 2666957.0], [253.047743932437, 8591863.0], [257.113532295932, 37477567.0], [258.097829676371, 104316303.0], [283.061035728532, 1483604.0], [329.15312761282, 16717103.0], [341.207275674194, 849848.0], [342.149108121168, 8368804.0], [343.149777233033, 14251513.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "52", "compound_name": "C015", "retention_time": 235.46, "retention_index": 1656.403509, "peaks_json": [[81.5257171655814, 2342972.0], [116.088989702621, 366927024.0], [117.088566719023, 18779495.0], [117.092247982898, 18608741.0], [118.085751190676, 23496966.0], [125.053035248521, 14136115.0], [132.075896410065, 24306761.0], [132.083778515899, 333711935.0], [132.089601787336, 6373323.0], [133.0728587722, 4553810.0], [133.087207459741, 24346673.0], [134.081033973201, 12128052.0], [140.076335084148, 17890106.0], [142.085157136161, 42269261.0], [143.081040162173, 15954185.0], [144.047595179679, 28255023.0], [159.070534507671, 80444141.0], [160.070519411508, 3549888.0], [161.067881506645, 3548441.0], [162.05799001229, 1293169.0], [169.078970408662, 17221701.0], [174.076337630878, 18631839.0], [190.088324913941, 66324581.0], [190.125274394584, 33897102.0], [199.072442726318, 13117215.0], [202.073511069937, 96350788.0], [204.051039571696, 31718126.0], [211.027422474273, 15347040.0], [227.066888327164, 10205330.0], [228.050593694055, 6971599.0], [230.129433815993, 22675313.0], [231.133869389741, 403614327.0], [233.13059513764, 91994730.0], [234.13482856447, 3513995.0], [238.038440194626, 10702414.0], [239.037391060781, 1905808.0], [240.034854912293, 7657400.0], [242.102443600672, 14934741.0], [244.081901779873, 12468537.0], [245.089202126751, 44768875.0], [252.053950481703, 757229.0], [258.120872110843, 149452229.0], [316.121419149075, 38568672.0], [317.12223565963, 7838937.0], [318.119318279455, 4981470.0], [326.086565186981, 916483.0], [326.108780005433, 171435050.0], [326.117824946546, 2488856.0], [327.10935199278, 40422930.0], [333.147777169734, 16086741.0], [422.166173727523, 2682476.0], [423.167519530481, 10948363.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "119", "compound_name": "C007", "retention_time": 255.61, "retention_index": 1743.632479, "peaks_json": [[74.7662269069405, 28659501.0], [75.0165394537007, 5408289.0], [75.2655505326648, 4908677.0], [78.7739813661436, 5229360.0], [85.0760482452284, 4319555.0], [85.2687580277009, 4315013.0], [89.2764898057007, 16566122.0], [89.2782060538666, 3983713.0], [89.5264619681224, 2672321.0], [96.783784673388, 8099779.0], [101.041713200275, 48886049.0], [102.041281120941, 2174203.0], [115.020972177741, 7215871.0], [119.052038377979, 7917522.0], [136.972071099239, 17080140.0], [151.033807130423, 14926420.0], [154.982575945852, 9596911.0], [164.958667018442, 13730826.0], [166.055671420874, 4951709.0], [178.974200966683, 10155080.0], [180.953525448273, 27142382.0], [180.990025741337, 6341291.0], [181.952867865781, 7869793.0], [182.969329530525, 23307021.0], [192.000421566834, 9112943.0], [192.989918180386, 21827190.0], [192.99778111437, 20801165.0], [193.016544790042, 12470944.0], [193.979653193508, 6913030.0], [195.005686443198, 35570417.0], [196.00493437914, 5265356.0], [196.984750877344, 24453721.0], [197.002488746995, 3118590.0], [198.964265232886, 21423295.0], [210.028921411283, 5615519.0], [210.991145612806, 26675189.0], [211.000507408305, 293063162.0], [211.00515948695, 12209486.0], [211.999398375777, 34586347.0], [212.004861571041, 12406371.0], [212.979805239834, 5609871.0], [212.9975042017, 26197580.0], [213.003978112468, 10831067.0], [225.01612303133, 22333511.0], [225.052797955866, 206057626.0], [226.060565492441, 3389954.0], [227.032302406818, 46629127.0], [227.052799888971, 12772356.0], [228.031372303201, 28605623.0], [229.012120567941, 23810729.0], [229.028836269725, 18833607.0], [241.047341352483, 207906852.0], [242.046565131286, 15825096.0], [254.972846682584, 13531396.0], [255.008483887711, 15342672.0], [256.071141377417, 81909414.0], [268.987902111948, 14254738.0], [269.023065645751, 20126306.0], [283.038975322888, 87835245.0], [283.077223603392, 4240542.0], [284.038765682836, 36332439.0], [284.047847560166, 16876475.0], [285.020856469373, 71628001.0], [285.037117625006, 14819510.0], [286.018722030541, 14289135.0], [287.015806645616, 11277972.0], [298.063602401123, 17817095.0], [298.100712112463, 63986131.0], [299.071055799686, 2128008628.0], [299.103103081617, 14588373.0], [300.071132690599, 357671126.0], [300.095600251131, 11128855.0], [301.067944921725, 214638799.0], [302.066308739279, 27960543.0], [303.063902404178, 11641821.0], [313.08710828569, 37410519.0], [314.094913595715, 111538353.0], [315.102720545797, 468877656.0], [316.102908849083, 85560040.0], [317.098942117172, 45726750.0], [318.100567641456, 7513554.0], [327.066907433148, 12653985.0], [328.110559855461, 95255437.0], [329.108582685471, 12644630.0], [330.106930570537, 10213951.0], [341.081343197731, 276960092.0], [341.11888367427, 11101014.0], [342.082160954159, 54098458.0], [342.127028260288, 21039635.0], [343.076683676259, 26248533.0], [343.125939758345, 5494072.0], [344.079681545077, 3228995.0], [355.096548498127, 5639384.0], [357.053452616687, 770518.0], [357.112852227816, 1419826813.0], [358.114507264212, 308133709.0], [359.109392208617, 135315300.0], [360.10918270164, 21795318.0], [361.106769057519, 2647198.0], [370.121305630407, 77253072.0], [372.117239703046, 7842658.0], [373.090157801307, 154307401.0], [374.090145897151, 40529125.0], [375.086930821141, 14879746.0], [376.088465780235, 3201446.0], [387.141801800076, 194716594.0], [388.14272049295, 54288141.0], [389.121794330345, 51552580.0], [389.139716910748, 26455325.0], [390.122870081354, 15811973.0], [390.14085468152, 4743299.0], [391.117665384179, 7388552.0], [415.13661717973, 18122344.0], [416.13820741755, 5229472.0], [417.134378998117, 2097641.0], [445.147054985178, 149695331.0], [446.149250684875, 44505012.0], [447.142729535056, 21358582.0], [448.145457454299, 5816090.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "31", "compound_name": "C042", "retention_time": 271.39, "retention_index": 1813.489583, "peaks_json": [[73.0496913278189, 28814308.0], [77.1200656369992, 2610968.0], [78.0116637721411, 1903654.0], [82.5993944596822, 2937109.0], [105.14829183878, 6300835.0], [120.052745765447, 1591256.0], [121.04598949235, 6258690.0], [124.163519100232, 5753581.0], [127.06855868316, 6761920.0], [135.077108142192, 4645122.0], [137.941234310306, 5497287.0], [142.085584756459, 19497605.0], [157.11542090916, 241699352.0], [170.234042335997, 4071716.0], [181.149572704242, 5692404.0], [182.074490789042, 9160864.0], [187.102405332504, 3278126.0], [187.108071237175, 8927372.0], [196.08992454356, 4156821.0], [197.0977124259, 4237990.0], [197.177720887346, 10094494.0], [210.069579445585, 4771734.0], [225.092168639625, 12436256.0], [240.135122398135, 10899504.0], [256.1657476594, 171285128.0], [257.168967084637, 18606029.0], [258.162446023868, 14108970.0], [278.291413696853, 3978698.0], [286.414411533465, 4701336.0], [287.113120857513, 14834782.0], [373.20242050704, 7382425.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "133", "compound_name": "C004", "retention_time": 281.14, "retention_index": 1864.270833, "peaks_json": [[73.0442774196692, 43427043.0], [76.7877765636581, 36867611.0], [82.0287764397131, 14403247.0], [84.0264189057457, 44227273.0], [87.0261244420359, 8119251.0], [89.0417212260272, 300309561.0], [90.0413382064351, 20241402.0], [90.0453293598109, 10529116.0], [91.0210449471361, 6002447.0], [91.0574195592591, 77536294.0], [92.0570057716064, 6831570.0], [100.021290957126, 40776047.0], [101.041722098231, 38070287.0], [102.037003084157, 14788815.0], [103.057402645866, 742366453.0], [104.056941844155, 50265736.0], [104.060640427731, 32476058.0], [105.036669173611, 4356477.0], [105.054350992755, 36464664.0], [105.072814053772, 42586321.0], [107.052274593264, 21289591.0], [111.02610348604, 12029133.0], [114.036949079325, 17218401.0], [115.044830373125, 17317329.0], [115.057399403328, 16868654.0], [117.036565950721, 250369120.0], [118.036189570718, 18095275.0], [118.040028705771, 25210706.0], [119.015816266648, 5679009.0], [126.036946884123, 11074836.0], [127.057374364192, 14534823.0], [130.036220392438, 62692526.0], [130.039995757391, 64758855.0], [133.067622940029, 155881977.0], [142.068329871816, 165445429.0], [143.070182252456, 18651954.0], [144.083841374779, 11601770.0], [145.06788275214, 20209322.0], [152.05263386683, 20108742.0], [156.047360880423, 9705058.0], [163.060372867003, 65510626.0], [165.057216241631, 11870122.0], [170.063258457184, 16748280.0], [173.068039789864, 43110036.0], [173.086694269178, 201267523.0], [175.060488740021, 36958850.0], [175.083532346585, 41712896.0], [176.061460287086, 15926551.0], [182.063212995492, 28363578.0], [186.09429568096, 23735661.0], [189.076169715928, 825029623.0], [191.072951063098, 51478583.0], [196.078730622868, 11852501.0], [198.094356625603, 30089811.0], [200.055578733836, 21240668.0], [200.110164270208, 18637146.0], [201.099984383691, 170434790.0], [203.055325630312, 10558307.0], [203.091763731358, 33930527.0], [205.053200643873, 18438847.0], [207.086610369153, 29693365.0], [214.962016695882, 11203354.0], [216.317732137529, 7826622.0], [217.071023488157, 72705727.0], [217.095083420724, 54995937.0], [217.121796787879, 50243146.0], [217.166426338473, 9239645.0], [217.900749229103, 7653546.0], [218.106794379465, 334685948.0], [218.111164744607, 345419754.0], [219.10442246025, 200256816.0], [221.084059323829, 134852300.0], [226.113084127754, 47047242.0], [227.116801955308, 8932805.0], [228.086848745893, 11783707.0], [230.066158666165, 13496526.0], [231.086947416196, 49649794.0], [235.119062770912, 13586188.0], [240.08721243609, 29102373.0], [242.102369579214, 23904129.0], [244.118344303396, 97250619.0], [254.102694408539, 15597106.0], [256.118437672343, 78739849.0], [260.113103825249, 47767703.0], [262.130014540454, 200988583.0], [263.138573404215, 53408535.0], [268.118306919701, 28596285.0], [270.097678093505, 12115606.0], [270.134141208722, 19974347.0], [272.113437044862, 28234289.0], [276.144462665628, 27720147.0], [277.147232129808, 769954256.0], [278.146892922202, 115217293.0], [279.143784551238, 56035231.0], [288.126437112534, 54520275.0], [289.128218919886, 16764007.0], [293.122628474483, 14301867.0], [300.144341828753, 33176785.0], [302.123699256429, 10229334.0], [302.142369213994, 57143899.0], [307.157207611693, 1278188117.0], [308.157842265781, 259423411.0], [309.153358236607, 124942652.0], [310.155034853292, 35092151.0], [313.13794281126, 9929507.0], [319.13837209334, 35159018.0], [328.158116067274, 14357421.0], [330.136513260744, 49905906.0], [331.137963917645, 11826973.0], [332.154553184823, 25824792.0], [333.160508063619, 64490793.0], [334.16898677718, 107798098.0], [335.156265735477, 16470528.0], [335.168937214244, 30819530.0], [342.136313045773, 10306765.0], [344.152591810826, 21798292.0], [350.162009338002, 27136149.0], [351.164342942217, 13379794.0], [358.167933699256, 29617511.0], [364.17811863351, 334806610.0], [365.179941921808, 79125623.0], [366.175689249457, 29985899.0], [376.178658020756, 27285941.0], [377.18063775328, 13348755.0], [390.195061114161, 13993459.0], [432.186649360652, 22112168.0], [433.192400997591, 14756847.0], [464.212596374886, 14461181.0], [465.21501265446, 8807847.0], [466.229037894481, 11598169.0], [522.237414197299, 6572270.0], [554.264791787775, 8367305.0], [555.265568698089, 6612134.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "154", "compound_name": "C002", "retention_time": 290.89, "retention_index": 1915.052083, "peaks_json": [[74.0420834639321, 120682786.0], [80.0494750602472, 12339346.0], [82.0107698705264, 8113847.0], [82.0525502295731, 60894902.0], [82.0651194565621, 69447188.0], [83.0311632951016, 17182147.0], [83.0603552165549, 26106020.0], [85.046840423611, 36500190.0], [86.0420827109742, 437807591.0], [87.0453942386005, 61802493.0], [88.0577103462022, 126672522.0], [92.0526600111699, 12421233.0], [94.0651670460976, 18848709.0], [96.0263813762539, 14381972.0], [97.0468986440212, 15794212.0], [98.0421044995257, 61798780.0], [99.06249129056, 8628267.0], [100.003287517863, 26090881.0], [104.052665196453, 62263260.0], [106.068269556965, 10590759.0], [106.894750634963, 10256492.0], [108.892711554142, 11334123.0], [108.910444165148, 11643908.0], [110.042107118335, 36696327.0], [110.908343397409, 13030309.0], [112.057747931751, 202767274.0], [113.023768186909, 24015489.0], [113.060990726567, 11748906.0], [114.073420371446, 118499512.0], [116.034576517123, 25573830.0], [118.013833408793, 16053275.0], [124.057702695463, 27174358.0], [125.053020535183, 10497273.0], [126.073371777015, 116026001.0], [128.089034552709, 1076874098.0], [129.088615400632, 49671667.0], [129.092275725785, 64644162.0], [130.050240665132, 211482345.0], [130.085929598478, 31261544.0], [131.050293706342, 20915133.0], [132.02961924114, 104192915.0], [132.047128086909, 12094980.0], [132.066113699847, 16131826.0], [136.941688061638, 81146638.0], [138.073445775264, 23634965.0], [138.939710087807, 74853849.0], [139.0686036981, 52754759.0], [139.081144509926, 34483099.0], [140.08899268638, 293228811.0], [141.092347928277, 65071812.0], [146.081595655039, 145607206.0], [147.080815648938, 17595931.0], [151.068736822218, 10434254.0], [153.084293111734, 142395683.0], [154.067420851191, 38774968.0], [154.084420613659, 52714657.0], [154.091894366848, 8040303517.0], [154.099503530777, 38324808.0], [154.104655547101, 443159050.0], [155.091615331178, 372481990.0], [155.099727288506, 1310679140.0], [155.10781250826, 49431503.0], [155.112254523726, 44722686.0], [156.105471106688, 166859587.0], [156.120166450827, 7207510907.0], [156.127862778166, 41072907.0], [157.097093417462, 32026839.0], [157.121496619714, 926586633.0], [158.099385920317, 12616679.0], [158.124946605491, 234352340.0], [160.097096389934, 45502811.0], [164.094075508998, 34423231.0], [165.084107046349, 8145865.0], [166.079422233971, 178017216.0], [166.104685302363, 80292109.0], [167.07871269313, 4507534.0], [167.082828184413, 13060281.0], [167.099713290459, 33540976.0], [168.058648244495, 5700201.0], [168.083785856497, 48614668.0], [170.082445253861, 28135897.0], [170.099553031307, 28093003.0], [174.076517369154, 49839977.0], [174.103640753562, 66052643.0], [174.112663155196, 5611399476.0], [175.112170691358, 833424254.0], [176.109466908977, 366520262.0], [176.115493491049, 47516513.0], [184.09719460417, 42599922.0], [186.112626331526, 117291912.0], [187.108107044473, 22347464.0], [194.0743897508, 8637337.0], [198.113011436307, 16774760.0], [200.128530660802, 474547422.0], [201.076108377723, 46006626.0], [201.127096169995, 52130161.0], [202.071563374098, 11705583.0], [202.125165445139, 33637559.0], [208.08987892552, 12797967.0], [211.10767888855, 43890336.0], [212.12878309912, 45875600.0], [213.13636807691, 35030810.0], [214.107807984073, 285748748.0], [215.091931295473, 234180262.0], [215.110674585538, 36705109.0], [216.104580934199, 20836364.0], [223.108076558568, 11023160.0], [225.123655999268, 36876138.0], [226.13153622958, 230503051.0], [227.13043943876, 10085174.0], [228.123249098843, 71535895.0], [228.159905893646, 362434420.0], [229.161937176139, 38367663.0], [230.11510202532, 1523196176.0], [230.139090546109, 293710971.0], [230.156245628046, 45899538.0], [231.116370377997, 120829979.0], [238.119217265137, 947506152.0], [239.121427840401, 63610601.0], [239.139249070531, 39299143.0], [240.099210617648, 7249600.0], [240.115927718166, 52952233.0], [240.123288794265, 76462964.0], [241.118888018358, 41168985.0], [243.170568177597, 125330108.0], [244.154610797799, 67993804.0], [254.129501750287, 22468081.0], [254.15027250779, 3541758949.0], [254.166344878179, 23375802.0], [255.134464422483, 9943127.0], [255.153455142685, 389823786.0], [255.17059633608, 62094050.0], [256.146875761737, 243800132.0], [257.113547269649, 157019561.0], [257.15089582724, 26466261.0], [267.116330800132, 19910509.0], [272.149988875225, 105632286.0], [273.158421055509, 86183840.0], [274.146840544661, 38353426.0], [302.178660705055, 15925694.0], [304.15803854925, 24147305.0], [313.158276970897, 15473630.0], [317.225363435622, 262506151.0], [318.226361789138, 56804918.0], [319.222337550035, 23286345.0], [328.168552290245, 125300682.0], [329.189024733197, 158066255.0], [338.153719073072, 54058937.0], [339.154593618751, 14921199.0], [356.163893265203, 202635184.0], [357.165536021859, 53046367.0], [358.15756032522, 10878972.0], [371.186890075188, 108573235.0], [372.188435718142, 25975848.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "37", "compound_name": "C032", "retention_time": 293.8, "retention_index": 1930.208333, "peaks_json": [[77.0385700377892, 5323543.0], [97.0284464523265, 17181168.0], [101.057276691524, 24373530.0], [101.061050318588, 23362152.0], [102.0545547641, 18000207.0], [107.049178092153, 5259667.0], [117.056256394175, 19331208.0], [119.049208444226, 6556810.0], [135.062499714989, 46031035.0], [144.053477738533, 13635725.0], [161.041476402708, 11508318.0], [169.079018375922, 18215238.0], [175.055505897625, 9113762.0], [176.052466278487, 24452258.0], [179.052334497828, 3213462.0], [180.090606856118, 23492333.0], [184.087743496986, 9633402.0], [193.067673166181, 17520968.0], [218.07617589558, 9295248.0], [218.090165214098, 45345145.0], [221.102841025724, 24047780.0], [248.091817520042, 9584686.0], [250.071128737698, 39717545.0], [264.123968255395, 30111084.0], [265.103712182846, 7436142.0], [265.107288629308, 75402743.0], [266.111080001919, 24900167.0], [267.086687778924, 32556612.0], [268.129715772248, 30785623.0], [282.159255908762, 17786888.0], [283.154778825553, 21397685.0], [296.160515979017, 12792658.0], [305.105780505281, 19382666.0], [321.153363611387, 47305902.0], [329.141929921441, 15317245.0], [332.158873244121, 13684549.0], [421.207975743072, 24226802.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "33", "compound_name": "C039", "retention_time": 294.04, "retention_index": 1931.458333, "peaks_json": [[70.0371775180723, 9802034.0], [79.0542666937278, 8688980.0], [89.0386794726954, 11620255.0], [91.0542504618771, 30947093.0], [100.057744254947, 496769873.0], [115.054168772455, 6832970.0], [118.065786334856, 15147158.0], [130.031878160532, 72453339.0], [147.02636157237, 5271163.0], [151.05716747583, 7189660.0], [159.094722405838, 132067111.0], [163.096954971874, 92944620.0], [165.073061690929, 21387568.0], [171.047209275619, 17771318.0], [183.083656577519, 22405730.0], [195.094697043323, 12237813.0], [218.102502561969, 5983687580.0], [280.154644213041, 824926354.0], [281.157982765931, 132165993.0], [282.15088194224, 50345725.0], [283.117879745799, 11305583.0], [292.116310171817, 28849929.0], [314.123625565021, 14770799.0], [319.157013077887, 520878103.0], [331.157793066718, 48572665.0], [333.136698745019, 225287147.0], [334.137621195451, 65125521.0], [335.132556913122, 37587085.0], [354.1735334822, 259207371.0], [355.175653733993, 74511530.0], [366.136938125334, 8687761.0], [382.167954545109, 54003502.0], [383.170213072623, 13715188.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "37", "compound_name": "C033", "retention_time": 308.58, "retention_index": 2007.666667, "peaks_json": [[73.531605989471, 771447.0], [88.2802088536002, 2354610.0], [88.2818766644288, 646520.0], [92.0363412263476, 2328206.0], [221.067303451741, 3755641.0], [222.051669040714, 10524048.0], [237.061565171865, 687333.0], [238.083098637492, 8557483.0], [240.062245509132, 10178596.0], [256.093861318806, 17484094.0], [265.057118076144, 9145518.0], [266.058334909219, 1732081.0], [269.101188102132, 9654992.0], [278.101525992935, 22792825.0], [279.072861058162, 5897290.0], [279.108770697625, 36753278.0], [280.081173889904, 6128749.0], [280.107485275548, 8521895.0], [281.087787944372, 4837816.0], [281.105519178582, 9807942.0], [282.091190977393, 3649387.0], [283.084961315329, 15684056.0], [294.132890613133, 55588073.0], [295.103547633807, 43574953.0], [311.081455573088, 1326825.0], [337.096419323323, 6588349.0], [338.09676853852, 13272175.0], [339.09323718716, 999466.0], [353.127560017149, 144550661.0], [354.128795201405, 49424632.0], [355.122537504109, 47330949.0], [370.149102508131, 10849913.0], [371.138589402205, 14600447.0], [372.141582293114, 4502669.0], [411.142649067185, 2314906.0], [412.144697958491, 466093.0], [480.136478938358, 1216442.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "135", "compound_name": "C003", "retention_time": 319.68, "retention_index": 2069.333333, "peaks_json": [[79.7880892478518, 18841042.0], [81.0447736395215, 11849310.0], [82.0287915205732, 8641431.0], [83.049137600019, 33038328.0], [84.0525192390775, 7478871.0], [87.0553285125512, 74200004.0], [89.0417142929142, 74233823.0], [90.0370022508945, 13992895.0], [91.0210436941179, 2390862.0], [93.044785299243, 7452819.0], [94.0525975127288, 10453244.0], [96.0444253536972, 10903036.0], [99.0553397906279, 10231908.0], [105.044808242391, 6408829.0], [107.052294660788, 6242866.0], [109.039650121962, 5568695.0], [110.047462837666, 5061668.0], [111.055323802391, 5873056.0], [112.039298026444, 3965753.0], [112.063146344341, 6515958.0], [113.052882942859, 8276419.0], [113.070935069309, 6091506.0], [116.06489332999, 7651769.0], [117.052272989142, 3424764.0], [119.060398059581, 5015688.0], [123.055298722957, 6914458.0], [126.036934304886, 7725659.0], [127.068555548084, 6308443.0], [129.036692025662, 122379411.0], [129.065799497037, 22459026.0], [129.072869578599, 357742590.0], [129.084157333304, 8540678.0], [130.068355771428, 19512498.0], [130.072660895986, 17001807.0], [130.076400507348, 21643851.0], [131.076042114677, 42394426.0], [132.075235945687, 15098771.0], [132.083789835617, 26794170.0], [137.070988883611, 9859706.0], [138.05493224095, 3165654.0], [139.051175003371, 7069320.0], [141.047778003792, 23946731.0], [141.065923570004, 9330027.0], [142.055705069575, 6974963.0], [144.08382621206, 24138104.0], [152.052612709208, 12445682.0], [153.047862201653, 13551007.0], [153.06050104986, 5683251.0], [154.031798596314, 9702495.0], [154.068135836281, 22462918.0], [155.063488378907, 17345256.0], [157.067778706704, 305000842.0], [157.079041955576, 23421863.0], [158.063049350607, 79873894.0], [158.071192154163, 24230537.0], [158.087223744981, 44233946.0], [159.066220496597, 14412715.0], [159.094678886574, 63040570.0], [167.063455325892, 21288707.0], [169.079013983553, 42107910.0], [170.063237400093, 16300891.0], [175.083575347646, 36260729.0], [178.068296395536, 5176174.0], [179.081486447783, 7029930.0], [180.047488487863, 6887272.0], [181.079036591706, 29074392.0], [182.087014052977, 13760713.0], [182.099591005081, 6217729.0], [184.078890320729, 22831122.0], [185.110259256924, 10498695.0], [186.094277657113, 33629523.0], [191.072955515118, 17861044.0], [194.099507858777, 7280353.0], [195.09471415495, 25188698.0], [196.078795602271, 6238390.0], [196.102396694031, 10925562.0], [199.08955397795, 9152031.0], [201.105247648349, 119861528.0], [201.112359610286, 31839556.0], [205.107609165375, 288674074.0], [206.107497510189, 35502636.0], [207.09499264929, 14009572.0], [207.103984365352, 24028098.0], [209.11035836202, 11298196.0], [210.094325451895, 13575347.0], [211.089848595549, 23856594.0], [212.097009756898, 13775311.0], [213.105228486782, 73929890.0], [219.09527736534, 8505195.0], [221.074300407885, 14508487.0], [225.105533091326, 19016199.0], [233.102475979575, 15389167.0], [242.10246806473, 19687380.0], [242.126657609235, 11066324.0], [243.134206462776, 50646552.0], [244.119452816047, 30022076.0], [245.114820894281, 11088338.0], [254.102870594529, 5350655.0], [255.134441237269, 46732255.0], [269.113908264442, 46534893.0], [270.134437529958, 7090136.0], [271.128972048701, 37425633.0], [273.144669229945, 9722721.0], [274.128730992046, 139451474.0], [275.131908166958, 15282348.0], [284.113416878425, 8739042.0], [284.137011207473, 19427028.0], [301.139887685895, 13069124.0], [303.156554156078, 27321286.0], [309.144715592211, 11863564.0], [315.155169787866, 65230453.0], [319.157101342607, 733557628.0], [320.158352325734, 176280305.0], [321.153241677135, 74811478.0], [322.157191869663, 33601762.0], [327.155355207603, 17725445.0], [333.166397555812, 53890077.0], [334.168322787397, 15415305.0], [360.184205186806, 23337977.0], [374.163526061853, 21552675.0], [399.195205285978, 19867111.0], [401.174241468972, 35504809.0], [417.205717817748, 23250105.0], [417.241711757457, 19573381.0], [418.207654920137, 17403027.0], [418.243205616146, 12152742.0], [475.229231161579, 2756806.0], [489.245871828029, 38098072.0], [490.247019499098, 8845886.0], [491.244269926889, 10775524.0], [523.250368109965, 33514393.0], [579.297280589764, 6860747.0], [595.292757936577, 18386300.0], [596.292128391308, 11382024.0], [597.290217290809, 5672650.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "33", "compound_name": "C040", "retention_time": 321.31, "retention_index": 2078.388889, "peaks_json": [[86.0600682921472, 9381159.0], [95.0603938490297, 15521059.0], [97.0397339680025, 24014067.0], [101.041727191915, 11405177.0], [109.076031398849, 6450381.0], [110.060064337551, 4270169.0], [114.054970932673, 26844038.0], [116.052581648017, 64632103.0], [127.057390248286, 25205024.0], [143.063465628786, 15227989.0], [153.066212511408, 20308902.0], [155.052193908908, 11192129.0], [171.094683162695, 145870739.0], [173.086678279934, 138408757.0], [179.063456376317, 25151325.0], [185.07395505389, 10245677.0], [189.105132424236, 17876612.0], [194.089437340891, 11945652.0], [204.1102479839, 32749740.0], [207.032182874338, 216347643.0], [212.073668395226, 6004502.0], [223.088883694464, 20724810.0], [227.121667702625, 16834252.0], [235.100064731668, 15241152.0], [243.114688975684, 96867894.0], [255.11588382923, 27970144.0], [259.141882711861, 14063033.0], [260.113279665034, 10908440.0], [285.144932643761, 43021732.0], [286.128932061527, 13523103.0], [286.148425364417, 16693436.0], [313.139639980503, 6608351.0], [375.195189950703, 13408933.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "31", "compound_name": "C043", "retention_time": 322.55, "retention_index": 2085.277778, "peaks_json": [[156.059933874872, 8912861.0], [177.039648677453, 4799821.0], [181.115563600531, 7195900.0], [193.09487906926, 15763835.0], [200.09747430305, 23843031.0], [231.116037759149, 39959069.0], [271.118058631062, 26038024.0], [280.166266545075, 7691084.0], [289.110428902479, 16656379.0], [320.145969537816, 211414148.0], [322.141612926358, 22208031.0], [331.157608063169, 11160482.0], [353.091465715207, 23781118.0], [366.135657911069, 13102339.0], [367.143453851581, 69977117.0], [379.161056373234, 27830735.0], [382.168034222366, 63631531.0], [383.168988095274, 19107154.0], [384.162965662993, 9508332.0], [394.178333716989, 15610593.0], [419.192353431449, 38878069.0], [420.193524293788, 20283156.0], [442.162856005418, 77198856.0], [443.158896747995, 35519451.0], [455.178042324859, 9719421.0], [456.186266752889, 95734993.0], [457.187818940189, 37674463.0], [458.182648048279, 18615642.0], [507.225806261072, 36709055.0], [508.226752580767, 23206243.0], [509.224447477455, 20751399.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "14", "compound_name": "C106", "retention_time": 327.31, "retention_index": 2113.024691, "peaks_json": [[107.060453875425, 16786624.0], [108.031759954569, 1145857.0], [126.078753273933, 6569465.0], [140.106992964576, 9610555.0], [223.16234404227, 2833124.0], [315.179147857279, 10357531.0], [342.191499357712, 22669547.0], [343.195452147673, 11955585.0], [352.14363537673, 164050830.0], [353.195131688136, 9878669.0], [412.227603861564, 2097760.0], [431.14909170791, 2788721.0], [431.256719028879, 8035505.0], [471.251586123075, 1314345.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "28", "compound_name": "C048", "retention_time": 332.6, "retention_index": 2145.679012, "peaks_json": [[72.5340064435056, 602653.0], [81.5458075142691, 748715.0], [132.549815754799, 692988.0], [170.086332975955, 14785949.0], [209.146835381513, 5815023.0], [249.09266209649, 6128782.0], [265.10006445182, 42029006.0], [280.122070170931, 10233102.0], [298.129092428406, 4634830.0], [312.192410839247, 3728981.0], [326.189386870785, 60628380.0], [365.164412462921, 15415134.0], [380.187494204804, 6008176.0], [381.19028863997, 4661698.0], [389.247712861929, 1064591.0], [389.265859120232, 2982934.0], [390.266611167546, 1275499.0], [401.210234296709, 11323028.0], [402.208423769061, 9147276.0], [407.175441272852, 9382473.0], [428.20358106623, 17386556.0], [429.204289307621, 8328453.0], [430.199491300068, 7298945.0], [463.284669340964, 6008338.0], [477.244130747149, 11018691.0], [478.247323567868, 8304980.0], [479.242460163612, 13437070.0], [568.243094623967, 1152688.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "37", "compound_name": "C031", "retention_time": 343.13, "retention_index": 2209.611111, "peaks_json": [[72.7865025490946, 3119452.0], [84.0570125020815, 10351640.0], [96.0569661170095, 2101245.0], [96.0933491830713, 8713172.0], [115.05421543577, 2196595.0], [129.056845534746, 17608689.0], [130.066123207302, 20961857.0], [143.031168061935, 1238230.0], [156.02646872089, 2359707.0], [170.041790350486, 9668481.0], [182.042138540521, 1578868.0], [187.081147591519, 10230195.0], [190.104681372046, 18745425.0], [191.10831419311, 24334094.0], [198.071978866131, 4511635.0], [199.081355814471, 1538475.0], [200.085103935158, 378722.0], [200.089020900464, 36174698.0], [202.09361267595, 12120104.0], [202.104399178954, 1496153674.0], [202.123405237656, 6884529.0], [203.108034494641, 185788584.0], [204.112019482859, 10298841.0], [228.031146874981, 17202036.0], [291.150224848427, 252295104.0], [292.14944436683, 42884849.0], [303.171143784156, 22701791.0], [315.135057127894, 26685169.0], [339.271102342351, 5201728.0], [340.274555519105, 1187572.0], [357.281508371165, 1404552.0], [378.173284553302, 10451091.0], [378.191794242698, 7062388.0], [386.21095819071, 8210209.0], [405.185483504135, 9722900.0], [408.094303631496, 1224219.0], [415.227090004689, 8222201.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "43", "compound_name": "C023", "retention_time": 350.31, "retention_index": 2249.5, "peaks_json": [[77.7885574396821, 1590119.0], [124.075788278623, 5681187.0], [125.083506885518, 5177663.0], [144.047612810238, 5133252.0], [166.073706194287, 3707793.0], [181.079090288901, 19322318.0], [195.094738008829, 17210348.0], [197.110298763064, 33071661.0], [198.113793195862, 4728406.0], [209.074856013102, 30425501.0], [222.081884374246, 20934434.0], [222.105547760039, 34080322.0], [225.105381556765, 43875541.0], [226.10999825976, 5271837.0], [236.085093344827, 5629641.0], [250.100377911659, 17847527.0], [252.027456629912, 1280764.0], [268.058077173001, 804408.0], [284.089633213583, 23032355.0], [294.104467454403, 17022037.0], [296.089123702051, 15944328.0], [308.089752425178, 1381989.0], [311.160339268322, 110100448.0], [312.162791273021, 14416832.0], [322.104907894833, 3119179.0], [324.066773859332, 589405.0], [336.155480659395, 24224181.0], [337.163122984553, 16293373.0], [340.097839296447, 2734342.0], [340.149205503343, 18352504.0], [341.152768689947, 10213101.0], [356.129478542785, 45440125.0], [368.092935453573, 2180163.0], [371.129225115983, 18114648.0], [372.129927984702, 7143897.0], [386.103116306562, 1141137.0], [426.135464427951, 3630137.0], [458.143591165157, 3108388.0], [459.144017929584, 899107.0], [502.204686596231, 8626039.0], [504.203250053874, 3671689.0], [604.221538169222, 1054387.0], [605.223365106083, 750123.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "52", "compound_name": "C017", "retention_time": 363.28, "retention_index": 2321.555556, "peaks_json": [[71.5249297468395, 246824.0], [72.0444156740603, 1726774.0], [96.0444072131039, 11266100.0], [112.039308708706, 6790422.0], [113.047087267754, 595753.0], [138.054901673707, 1710118.0], [152.034126557822, 21633027.0], [156.023701807881, 1967786.0], [160.039220578349, 32923367.0], [164.034044369769, 499581.0], [166.050528490317, 6718530.0], [168.059981182251, 4640395.0], [178.04953633373, 8240390.0], [186.094306390545, 25321594.0], [187.097681648484, 6160124.0], [199.065318185637, 8233103.0], [200.04959610159, 6582750.0], [207.047215024998, 11624832.0], [209.062482948667, 4620342.0], [228.104835108508, 12976891.0], [234.058024007269, 4152098.0], [235.041774349505, 9911154.0], [236.073540813578, 3485184.0], [238.053507699979, 3142392.0], [242.114336943818, 20725836.0], [251.073039314037, 4069211.0], [252.068681412175, 4503979.0], [262.106485915524, 7277480.0], [263.108393668682, 3276005.0], [270.073861516055, 5128172.0], [283.082109287145, 12423548.0], [286.104988585487, 39154375.0], [287.107464137544, 10058759.0], [294.079077738347, 832223.0], [302.111577044952, 2758207.0], [324.10782685991, 1874408.0], [325.091831782177, 2035733.0], [333.122988617868, 4182643.0], [339.155423098214, 20744911.0], [349.103055195824, 238665.0], [366.118429355055, 3199120.0], [374.14466736748, 4720531.0], [384.128590697433, 3181947.0], [397.131397320935, 5250056.0], [411.169866084604, 1673162.0], [462.216349668248, 6932026.0], [474.17880037619, 2245645.0], [475.181385923857, 2942038.0], [481.194310772398, 481103.0], [564.229867412985, 1096065.0], [565.232671046918, 455344.0], [566.230541338632, 549961.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "36", "compound_name": "C035", "retention_time": 419.04, "retention_index": 2687.619048, "peaks_json": [[95.0603974165688, 32407725.0], [96.0682831727683, 18886041.0], [109.076038591831, 7982766.0], [188.128421865281, 16057927.0], [195.094898298977, 19148777.0], [199.126238521047, 6978513.0], [204.099626323395, 456431665.0], [205.098899425485, 31710600.0], [207.131269678805, 1766648.0], [208.102696883827, 8646753.0], [209.110448313553, 15791517.0], [219.094951156149, 7933252.0], [222.118247897013, 9312287.0], [224.121505558916, 9523093.0], [227.127097239983, 9458739.0], [233.110208428279, 8712578.0], [235.126196735619, 11049396.0], [243.122924475103, 38841337.0], [245.066317789903, 31579845.0], [262.137112258936, 6121680.0], [271.118026464116, 33196335.0], [323.184126924107, 11429234.0], [331.157780054126, 26531872.0], [361.168017007879, 75479202.0], [362.169988150521, 20893295.0], [363.164412931753, 17536320.0], [404.173578579216, 14430179.0], [448.200200932766, 16691765.0], [449.202614049514, 12609750.0], [526.301181556855, 5373746.0], [528.299310062466, 5674753.0], [606.30762070488, 4480742.0], [607.310524726956, 5466162.0], [621.33034309982, 10593067.0], [622.333291642746, 5309767.0], [623.329947150646, 3299604.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "28", "compound_name": "C047", "retention_time": 422.18, "retention_index": 2713.859649, "peaks_json": [[84.0808191171686, 103468958.0], [88.0577475337021, 8848518.0], [98.0964571576452, 16061374.0], [99.0998078996579, 2174349.0], [100.00327941202, 7260138.0], [112.112091323483, 16111434.0], [118.104687668833, 2169177.0], [139.068634728094, 7008898.0], [155.107952200175, 30701320.0], [155.112350628434, 8291470.0], [183.13107483676, 16644478.0], [185.146721109425, 3122275.0], [197.146708574463, 2805993.0], [203.139197668849, 3424101.0], [215.140027552841, 9165781.0], [229.155358701312, 22347634.0], [244.178463814469, 1523884.0], [257.186632571696, 16541112.0], [258.189911048901, 4297129.0], [271.201952016643, 4903824.0], [273.217586753219, 5116647.0], [301.194683298178, 5009860.0], [372.267671753689, 7130700.0], [373.175782428382, 9590811.0], [374.181671825121, 13597700.0], [388.299098027846, 1856218.0], [547.389445054236, 2088026.0], [548.391059375424, 1164631.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "40", "compound_name": "C024", "retention_time": 424.04, "retention_index": 2730.175439, "peaks_json": [[82.0651263569676, 25308880.0], [92.9923118680449, 16012167.0], [94.0651723611115, 18262450.0], [106.894778739843, 8499083.0], [108.892755028855, 10025072.0], [108.910464238813, 10018665.0], [110.042100519649, 5719833.0], [110.908368345928, 10546721.0], [113.065488251705, 3653171.0], [146.117107655767, 32728599.0], [154.068046860701, 10256673.0], [167.099734800349, 27569474.0], [174.10381124341, 10875667.0], [174.112715553449, 1374226795.0], [175.112210626881, 186301499.0], [176.109484907921, 77341701.0], [176.115627055979, 11947090.0], [183.14363558598, 3122862.0], [198.113272140702, 5672910.0], [202.14398863116, 5224970.0], [211.162373182354, 3984101.0], [226.113237521737, 8140673.0], [237.141986562463, 8791332.0], [239.157252324119, 6947219.0], [256.118482093067, 12826496.0], [269.1682924135, 14348202.0], [288.144510500905, 47092313.0], [289.147739066377, 14621715.0], [383.181393903392, 36640225.0], [384.184939233516, 13794476.0], [415.190604017868, 5365814.0], [416.191186535682, 4499496.0], [440.221484659875, 8682110.0], [444.228496623713, 32384256.0], [445.230540241054, 13763485.0], [482.218855944403, 8976329.0], [530.271895174229, 23060424.0], [531.272877641484, 12909294.0], [532.269866294195, 6721522.0], [545.295284438011, 6399860.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "43", "compound_name": "C022", "retention_time": 424.58, "retention_index": 2734.912281, "peaks_json": [[81.0573376366625, 3562488.0], [94.9892845847694, 3674630.0], [104.052672604488, 21418307.0], [110.096434596163, 9969661.0], [114.073428499901, 155475232.0], [116.089026787899, 1574885266.0], [117.088575456065, 70784735.0], [118.085795569372, 34843255.0], [129.096900718872, 103842083.0], [130.096424956022, 3537439.0], [130.104732313687, 128212693.0], [131.104195171215, 4285997.0], [131.108106912226, 5547407.0], [141.096739267978, 4815919.0], [142.104767574255, 509329028.0], [143.108017488306, 39968261.0], [144.120327874097, 2393485501.0], [145.12173923044, 77539295.0], [146.123009722424, 16238684.0], [152.088973772447, 5357544.0], [154.104708801686, 63215785.0], [156.120247878266, 418910163.0], [160.097244503421, 583186312.0], [161.096687688088, 73127265.0], [162.094031165753, 41078258.0], [170.08258812398, 13533638.0], [172.0972937679, 688687598.0], [172.132676016457, 3677741.0], [173.097351471245, 93145255.0], [182.13592579777, 10898812.0], [186.112685146004, 83531516.0], [201.136154093747, 101891375.0], [202.135625702837, 7645841.0], [203.133082621727, 6458697.0], [269.186400344032, 4397744.0], [287.179115764836, 8122367.0], [299.233271021225, 12118602.0], [303.209981393679, 17356689.0], [329.225591576827, 39029170.0], [330.227101851677, 22295674.0], [331.221579609236, 22559073.0], [346.258691633891, 7261684.0], [347.253540501442, 2643142.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "37", "compound_name": "C030", "retention_time": 429.44, "retention_index": 2777.54386, "peaks_json": [[78.7740531759659, 645618.0], [79.5357286288103, 801248.0], [81.0335514238126, 13297955.0], [115.292633558058, 424452.0], [225.016197747059, 652487.0], [230.078810032037, 4830561.0], [255.086554559247, 10405199.0], [315.102721812664, 44899033.0], [316.102389737487, 8795064.0], [317.081716363089, 7692971.0], [317.141985119681, 6662863.0], [318.082488852615, 717401.0], [319.078790440608, 1439712.0], [342.149036618437, 10085625.0], [343.15728471608, 11595391.0], [345.13655980155, 8350972.0], [371.129441802782, 9740712.0], [372.129827086617, 2220080.0], [385.108311678976, 1210089.0], [386.134294504807, 3000813.0], [391.117143776424, 1641688.0], [422.115869133579, 1065019.0], [423.123156299875, 1273668.0], [430.15356607848, 5088240.0], [445.147122221048, 24141183.0], [446.149390657122, 10155114.0], [447.142657769277, 8046928.0], [448.145703168269, 630739.0], [457.148443398341, 594920.0], [461.169944823223, 2623695.0], [461.178812403343, 52320696.0], [462.180517288488, 18531358.0], [463.176454840769, 7765411.0], [464.17694772706, 3514790.0], [533.219885049753, 5925076.0], [537.196467484454, 1477548.0], [616.232702617502, 612011.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "33", "compound_name": "C038", "retention_time": 442.98, "retention_index": 2907.222222, "peaks_json": [[99.0804884227928, 3200739.0], [106.065225480003, 8906112.0], [117.07012981231, 22591795.0], [118.065215169466, 8817869.0], [128.062047037701, 6952364.0], [143.088680889014, 22230277.0], [148.075647089784, 7462412.0], [167.088723643923, 7473684.0], [169.104319112695, 10907533.0], [170.108122394932, 1128824.0], [185.095395837561, 3577942.0], [185.132380916644, 3362634.0], [193.104078598795, 4431494.0], [211.111807798743, 8977996.0], [211.148156111988, 6752012.0], [212.110165228441, 6784988.0], [226.089535059062, 15185348.0], [233.102515965042, 7940032.0], [255.122979031483, 7906659.0], [261.167212087518, 1694859.0], [273.167378839384, 3167347.0], [292.172909927809, 2141806.0], [351.217488143476, 2845076.0], [392.214532169021, 2391046.0], [393.227141019897, 5900852.0], [460.283095533751, 1163129.0], [481.262106443751, 6423818.0], [482.264034187953, 2330060.0], [484.280021734427, 3011739.0], [552.348366341111, 2284701.0], [566.351974463013, 2747288.0], [567.27727231121, 4861778.0], [568.279454709462, 3420002.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "38", "compound_name": "C026", "retention_time": 466.68, "retention_index": 3130.526316, "peaks_json": [[136.039304645197, 22701241.0], [139.038996520846, 745717.0], [159.047273175015, 8890554.0], [162.054978603596, 570773.0], [167.033840626288, 6408534.0], [187.078483525238, 4990846.0], [192.066380296325, 8265523.0], [196.060509740673, 12112124.0], [208.060638207996, 5353250.0], [227.073605801185, 7713301.0], [234.074893224332, 14841417.0], [235.07936789149, 937541.0], [259.141764658932, 22735857.0], [270.115652387086, 17104463.0], [298.110609077946, 33064195.0], [299.113567689431, 8775380.0], [300.144316983652, 34040196.0], [310.11043214709, 4131584.0], [324.12633578117, 15927030.0], [358.149702869035, 13042085.0], [376.161028159043, 7153436.0], [414.176139400716, 9074555.0], [415.178595464901, 6276356.0], [443.184966351151, 1475104.0], [478.210856498545, 18468268.0], [502.419688454427, 603309.0], [504.209456792547, 329424.0], [504.22591790075, 14337099.0], [505.229611771036, 9594940.0], [506.224401680961, 4137829.0], [552.266802257116, 6209498.0], [578.247193943156, 1696639.0], [579.248662341027, 926190.0], [594.27700383899, 4948544.0], [595.281245956406, 5439786.0], [608.312095522762, 2270125.0], [627.308707841513, 2019744.0], [684.329277730748, 2352283.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "131", "compound_name": "C005", "retention_time": 470.86, "retention_index": 3167.192982, "peaks_json": [[71.0855421479009, 5231278.0], [77.0385664511503, 17152253.0], [82.0732634362063, 9054909.0], [82.3283746811685, 1196631.0], [88.3283941477269, 1028014.0], [91.0542569755102, 85402696.0], [92.057636778598, 7355697.0], [92.08419302531, 1132732.0], [94.0733070011291, 3889576.0], [108.08883876221, 4337453.0], [108.09331080561, 5382482.0], [110.104557499963, 3684338.0], [120.088927025685, 5840462.0], [120.093363991862, 18136057.0], [121.09700673659, 1481503.0], [122.104467455438, 6342814.0], [122.109007817844, 5501422.0], [129.072703863173, 165347599.0], [130.072766970682, 8011610.0], [130.076487415793, 7214640.0], [132.093332978219, 9521817.0], [134.104632630405, 4460893.0], [136.120209954776, 3822389.0], [136.124634436885, 1961464.0], [137.132483969006, 11512690.0], [138.135748313291, 1167964.0], [146.104336778046, 9451302.0], [146.10895874309, 9625734.0], [148.124535089325, 8543753.0], [149.13252530075, 23335319.0], [150.135578678231, 3366619.0], [151.147979664568, 6653472.0], [157.10102000482, 20469233.0], [159.116757656893, 51375551.0], [160.124577046282, 25802247.0], [161.132408952607, 30671465.0], [162.135832350855, 5512666.0], [162.140260203304, 5791727.0], [163.147965907767, 29954453.0], [164.151233259397, 5771386.0], [165.163369242261, 5318399.0], [169.104410526453, 8062623.0], [171.116827012348, 18246416.0], [173.132450599756, 25484464.0], [174.138185081777, 9689089.0], [175.148155219678, 15800437.0], [176.15153622842, 2909924.0], [177.163609702921, 14021529.0], [178.166602029859, 2005736.0], [179.178718089774, 4578526.0], [185.13242973467, 14730920.0], [186.140223452716, 2426501.0], [187.147936033357, 12024278.0], [188.152967971112, 2450425.0], [189.163587703438, 14828774.0], [190.166699474079, 2753204.0], [191.179353688003, 9287015.0], [192.182618296882, 1468952.0], [193.195126791908, 6291696.0], [199.148125910147, 17515810.0], [200.155899410209, 5929850.0], [201.163606372509, 16373494.0], [202.166963586276, 2963997.0], [203.179597701892, 25899263.0], [204.18285719336, 4724938.0], [205.195196169602, 8800208.0], [206.202938133338, 4573220.0], [207.209932530154, 4634568.0], [213.163606081894, 27771946.0], [214.166941808588, 7248493.0], [214.172003388011, 2560619.0], [215.179278703734, 15579899.0], [216.182607084588, 2806267.0], [217.19503711512, 22623441.0], [218.197999976334, 4283364.0], [219.210613084576, 17835045.0], [220.213542545681, 3107974.0], [221.22585465571, 1112010.0], [227.179184150695, 10266249.0], [229.195092245233, 8479599.0], [230.198520405678, 1512297.0], [231.209855103064, 6631668.0], [232.213536523501, 1154923.0], [233.225592367444, 20781341.0], [234.229302168729, 3671518.0], [241.195034760735, 7453795.0], [245.226162187032, 10987311.0], [246.233759914797, 3928238.0], [247.241903470725, 34088599.0], [248.245559155714, 7136408.0], [255.210974513013, 52501395.0], [256.213852907184, 11854021.0], [259.242308351489, 14234632.0], [260.250198864262, 3651020.0], [261.258138270148, 1401051.0], [269.22650899089, 1870329.0], [273.257550597912, 10507133.0], [274.265991951803, 2894052.0], [275.273489793873, 9588486.0], [276.276406531617, 1902902.0], [285.257454346804, 1168905.0], [287.273437026002, 1780360.0], [290.205978284428, 3403602.0], [291.214287296408, 3280585.0], [299.273490922892, 3083859.0], [301.288738927544, 12588147.0], [302.291964727734, 2839173.0], [313.288908703295, 4682652.0], [325.288562601968, 3791998.0], [326.296976016767, 10070070.0], [328.312060049446, 31304469.0], [329.320206601031, 103557452.0], [330.323340895114, 33413403.0], [331.326525286967, 4234508.0], [339.3045672974, 13077766.0], [340.312371786765, 8034300.0], [341.315200175342, 2483611.0], [342.327498389436, 2394411.0], [346.263737151805, 1026815.0], [354.32383876836, 21123999.0], [367.335904659768, 5021631.0], [368.34317293615, 92837071.0], [369.347017588821, 32248471.0], [370.350561179242, 4967588.0], [425.359787963844, 1281367.0], [429.354633109529, 1368500.0], [443.370317749092, 18463087.0], [444.37413582235, 6464131.0], [458.394395914106, 33036024.0], [459.396960465854, 12742119.0], [460.400687283673, 1861667.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "36", "compound_name": "C034", "retention_time": 472.04, "retention_index": 3177.54386, "peaks_json": [[79.054276509157, 50410573.0], [79.9256271001622, 36323371.0], [81.0699028490817, 65792852.0], [81.9236143390691, 35303738.0], [83.0855197742773, 18108705.0], [93.0699125441727, 55534987.0], [94.0777641868923, 7428152.0], [95.0491703642809, 3995554.0], [95.0855228641286, 86321279.0], [97.1012304653706, 14710484.0], [105.069966409147, 82496797.0], [106.073243719929, 8197837.0], [106.077731236607, 8811881.0], [109.101180470828, 48620387.0], [111.116884954921, 13068754.0], [115.054173067603, 18587691.0], [117.069989480068, 42990806.0], [118.077691617587, 9087869.0], [119.085572568403, 74987843.0], [123.11679448774, 26328027.0], [128.061976196738, 11577519.0], [131.085646471898, 48783281.0], [133.1012370695, 52201958.0], [135.116884989063, 43702141.0], [143.085500237204, 39176611.0], [145.101085467268, 86974867.0], [147.116848701127, 45103339.0], [154.078965344867, 10956674.0], [158.107366995179, 10730788.0], [166.072565291926, 4763479.0], [181.103947567113, 6771507.0], [257.226481917835, 3067305.0], [271.24217886118, 1666197.0], [327.30434938533, 8322688.0], [445.38549209862, 886812.0], [456.378147711695, 1982267.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "28", "compound_name": "C046", "retention_time": 473.25, "retention_index": 3188.157895, "peaks_json": [[169.091814824045, 15401811.0], [181.055328401712, 7488355.0], [181.067404235639, 10688882.0], [224.0738886392, 10720860.0], [243.122997622351, 82545248.0], [250.089657359438, 11357700.0], [254.084524085365, 19125123.0], [255.087579796205, 6979457.0], [270.134154286255, 10720655.0], [292.1001454618, 9510818.0], [317.141993943707, 6884769.0], [323.112474020727, 5931066.0], [340.139652175563, 6005615.0], [356.134491294237, 22977941.0], [382.15043389183, 23731272.0], [402.194149068429, 11077599.0], [472.200233326038, 12359994.0], [473.201914910151, 8470607.0], [562.252270006814, 19690025.0], [563.252100037042, 8694890.0], [609.314457944314, 1306961.0], [628.305877521448, 1867711.0], [636.271611633537, 2746784.0], [637.272297794106, 1540253.0], [652.303888309006, 6730465.0], [653.306439891693, 3895432.0], [654.302726532633, 876671.0], [666.319802928903, 1899563.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "35", "compound_name": "C036", "retention_time": 475.39, "retention_index": 3206.269841, "peaks_json": [[107.085516154551, 9483947.0], [121.101152855244, 10618347.0], [145.085572412304, 8259660.0], [179.05223246647, 6363569.0], [197.086498039355, 17329105.0], [230.078829355435, 6684386.0], [251.037265753883, 34549444.0], [254.198163028426, 7344596.0], [267.210625620691, 772644.0], [269.168361439502, 5940302.0], [271.118092199178, 63188229.0], [281.226188330672, 1420828.0], [282.234387687099, 1523339.0], [326.965485885604, 32638471.0], [329.141579694069, 7241551.0], [338.123672322283, 2935042.0], [341.017166438337, 179645236.0], [343.244425613751, 3330598.0], [344.247836580119, 12333391.0], [351.304108530897, 3416820.0], [352.307926065663, 1042419.0], [366.32751353275, 1426870.0], [372.284344328841, 936678.0], [385.023014471137, 16619837.0], [387.002440614842, 40889160.0], [387.071811234133, 47441240.0], [399.075385167548, 11818432.0], [399.32843302461, 2121975.0], [401.053626852815, 143645547.0], [417.103726002997, 29001031.0], [461.090278099879, 64865175.0], [491.122509223354, 28003209.0], [535.109167132583, 30457185.0], [623.183374016273, 39315704.0], [639.37155606433, 1716606.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "38", "compound_name": "C027", "retention_time": 553.98, "retention_index": 3689.428571, "peaks_json": [[77.8176745906921, 1105498.0], [78.0684636990198, 96306.0], [82.0732795848055, 9728206.0], [83.0855186685394, 3813751.0], [84.0570203051836, 24187326.0], [96.0889137639502, 13565062.0], [110.104528290505, 4331643.0], [125.132499434281, 9242936.0], [137.132564763949, 12643663.0], [151.148014765965, 272037.0], [165.163722354008, 6773696.0], [221.225726286574, 177335.0], [239.094687744633, 26374355.0], [241.091546207015, 2365852.0], [252.267876882654, 725613.0], [264.267689650579, 609854.0], [279.071777922903, 14927474.0], [280.263490027391, 3433705.0], [281.26667063529, 618451.0], [283.245428279181, 11477561.0], [295.103228182222, 8954116.0], [309.260963609748, 3057013.0], [310.263897463589, 2019257.0], [311.254766620926, 552885.0], [311.276719257874, 66644267.0], [311.297431981013, 382907.0], [312.280109979739, 15093727.0], [313.273076732248, 5643033.0], [313.282260329117, 7566843.0], [314.276738618869, 3451603.0], [338.287235073685, 2209958.0], [339.29029588596, 4425253.0], [352.302761596925, 3169411.0], [380.297965788857, 180319.0], [408.329164396672, 436036.0], [503.107984232703, 8240469.0], [576.519464198185, 921322.0], [577.52028426797, 362736.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "11", "compound_name": "C120", "retention_time": 685.09, "retention_index": 4126.458333, "peaks_json": [[75.0229692071453, 2301993.0], [93.0698779063908, 1663778.0], [103.054293606216, 15510427.0], [105.03356058112, 2066627.0], [107.049209583129, 2707336.0], [117.070003671357, 12306337.0], [131.085664276014, 3224819.0], [151.057109467382, 1307911.0], [152.061836547775, 1997804.0], [165.069686482543, 3244386.0], [167.085333294048, 2425647.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "37", "compound_name": "C028", "retention_time": 686.64, "retention_index": 4131.071429, "peaks_json": [[77.0385523178361, 7668362.0], [78.0464678776025, 17319313.0], [79.0542606689319, 2904348.0], [88.9510113857997, 2439712.0], [89.0385704861689, 3355834.0], [92.057660976223, 2879321.0], [95.0491811761544, 1998774.0], [102.04646725429, 3400914.0], [105.069957582721, 5675971.0], [115.054182654207, 9716653.0], [118.077720405861, 5394116.0], [128.061981218478, 4093835.0], [137.008549033237, 5914490.0], [138.987684351396, 2553780.0], [141.069849381195, 2749159.0], [153.003209528696, 5025385.0], [153.069742444283, 2210223.0], [155.085611606336, 1761830.0], [161.077981144155, 2605379.0], [169.034685505322, 4162150.0], [185.092175287606, 1912104.0], [192.008016238982, 1261671.0], [193.016675702985, 7164164.0], [194.99573281518, 18486379.0], [196.975032053094, 14363577.0], [208.101122598463, 2611232.0], [208.105724404211, 4517486.0], [209.081187187617, 10329646.0], [225.042800158645, 335927310.0], [225.075711292344, 4851132.0], [227.022154115241, 61980398.0], [229.001495256691, 15378341.0], [254.999091183823, 2546060.0], [283.030754349748, 30753432.0], [285.027184878933, 4699884.0], [359.167478739011, 3613836.0], [429.088685133481, 14549168.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "28", "compound_name": "C045", "retention_time": 687.16, "retention_index": 4132.619048, "peaks_json": [[105.999073433196, 1775283.0], [160.953991092503, 1226737.0], [177.984755523284, 1479527.0], [180.00042964013, 1385258.0], [180.943758608915, 2947399.0], [180.961381219577, 1317069.0], [195.995454001979, 3008113.0], [196.992752093539, 2120075.0], [197.974508055988, 2732236.0], [198.95441899853, 1451189.0], [212.970014961884, 2160212.0], [213.006147303489, 2386663.0], [214.98560992714, 3498027.0], [220.957069324217, 1204344.0], [222.936453968368, 1331807.0], [229.019119616188, 6915685.0], [230.00074243328, 2982993.0], [236.98832473252, 1185682.0], [240.946899738586, 2559944.0], [253.982966844011, 1811236.0], [269.977845781938, 2553313.0], [270.975426915952, 1846637.0], [270.993770069105, 3843846.0], [297.079403794841, 2265634.0], [298.934550867121, 1902191.0], [328.980928284848, 2078425.0], [330.960641905517, 2496978.0], [372.953096157169, 1698848.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "50", "compound_name": "C018", "retention_time": 687.52, "retention_index": 4133.690476, "peaks_json": [[74.7638980336922, 1315359.0], [92.0621253034594, 11206795.0], [96.0041781292944, 2402236.0], [96.9938357952532, 2816247.0], [142.949133200664, 1632731.0], [146.07253965804, 5600562.0], [146.938422598673, 3339085.0], [147.080066384351, 3363357.0], [156.093186007163, 2830628.0], [164.949030139958, 6260392.0], [178.964482148007, 15193545.0], [193.979588455388, 3340202.0], [194.977060323591, 1971786.0], [203.000954298774, 1743787.0], [209.011554808631, 115823584.0], [209.029113642814, 19239207.0], [210.01053536351, 13525043.0], [210.02856105016, 2845220.0], [210.990970491228, 26624333.0], [211.00836812627, 11453500.0], [211.990172506941, 3030372.0], [223.027138632897, 5388498.0], [226.041539764125, 55568400.0], [227.039590062704, 30315831.0], [228.021238834046, 8540695.0], [236.952057886642, 1637840.0], [238.967668016334, 4121826.0], [239.004151623349, 3285037.0], [254.962852894029, 7306850.0], [265.020169474237, 42733124.0], [266.019164029332, 8639027.0], [269.014505230573, 2878028.0], [281.051364215883, 177490258.0], [282.049803555434, 38689430.0], [284.029739945336, 7339074.0], [285.009414657485, 21693770.0], [286.009062250596, 5316029.0], [287.006757898035, 4613451.0], [312.950339368404, 2870255.0], [312.986211377174, 2448284.0], [313.019993142226, 1479514.0], [326.982724315442, 4863722.0], [344.975776862771, 10267994.0], [345.976092174038, 3016933.0], [346.046486912175, 1754291.0], [346.973191534072, 1590963.0], [382.97408022551, 1514772.0], [386.969422084375, 2096957.0], [402.964369782575, 1172149.0], [493.152823320977, 2513229.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "57", "compound_name": "C012", "retention_time": 687.83, "retention_index": 4134.613095, "peaks_json": [[78.0419846383593, 1742200.0], [79.0497716096318, 1893817.0], [85.0284186196566, 2191757.0], [121.046741626167, 6162741.0], [142.078087888737, 3381352.0], [192.997735629267, 9539743.0], [195.029110650825, 3772846.0], [205.016711322548, 5926636.0], [207.066696618797, 3714385.0], [209.098935410027, 6173585.0], [213.05754958053, 13341991.0], [219.06802937228, 2601724.0], [253.016653119059, 43935840.0], [269.047850642358, 4644691.0], [271.027137265637, 6759639.0], [281.085992168442, 2140320.0], [284.047997947258, 8403825.0], [311.073606748707, 3371803.0], [313.113777264345, 2391990.0], [325.985953604199, 8513850.0], [327.03525664153, 49155384.0], [328.035343658, 13109000.0], [329.014530869431, 3595462.0], [331.063707530223, 2063612.0], [343.084122931946, 3769846.0], [345.046169172075, 8812838.0], [353.090427317747, 2832675.0], [359.09769204202, 9873384.0], [360.028136457829, 10686927.0], [360.169639740951, 3818378.0], [371.040514349465, 1472266.0], [387.002413998209, 12940469.0], [387.071825807939, 15096984.0], [389.068871345424, 1810336.0], [402.055174276849, 12479459.0], [404.05195192305, 1405422.0], [458.971973456131, 1214840.0], [459.041861218696, 1286084.0], [460.952039584771, 4371596.0], [461.021207128847, 2869881.0], [461.090256355859, 17842323.0], [461.951796665319, 1222018.0], [462.091555156095, 6970195.0], [463.088708091285, 2556050.0], [475.072310244956, 13564752.0], [476.003821454759, 1471505.0], [476.143434019655, 13026182.0], [477.140480798609, 4944561.0], [478.141485242814, 1506934.0], [479.101672410454, 3603024.0], [490.12632015072, 18188437.0], [491.122346777972, 10290558.0], [549.162553092955, 24746614.0], [563.144239233773, 12735845.0], [624.183209223215, 7134906.0], [637.164550513183, 3866368.0], [698.205944560218, 1919968.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "43", "compound_name": "C020", "retention_time": 687.99, "retention_index": 4135.089286, "peaks_json": [[109.052235628516, 1922885.0], [111.044058476785, 1730416.0], [133.064909307365, 1579533.0], [137.041722086745, 2474039.0], [194.053642118165, 5252308.0], [212.061782732582, 10437319.0], [267.034768010352, 4429084.0], [267.068824022318, 27744081.0], [268.069192256745, 2367920.0], [310.970568727813, 3126083.0], [311.004219192148, 2666091.0], [325.055731606087, 7634729.0], [327.965549188207, 5442532.0], [328.962716535303, 2722019.0], [339.03821058645, 6627839.0], [341.051986399316, 1671451.0], [342.996634492902, 3939816.0], [345.115297423962, 3938049.0], [358.067243216398, 3526875.0], [361.025211906011, 6516476.0], [388.003000430725, 3422825.0], [388.073272089579, 4224454.0], [399.005054559559, 4141766.0], [401.984326631505, 5585170.0], [402.98179623463, 3562508.0], [416.036473280551, 7221552.0], [417.033665098569, 4129234.0], [417.087073648909, 1945166.0], [418.994970709551, 2648178.0], [430.088321970134, 10765018.0], [431.085366629672, 6887942.0], [473.09370665615, 2502410.0], [475.002854889036, 2969642.0], [475.14184210128, 30625723.0], [477.070907310139, 2271450.0], [489.055479984185, 1973511.0], [503.107930410573, 2407435.0], [549.092119293556, 2513579.0], [552.160354111203, 1673065.0], [565.143723544965, 3485979.0], [610.132183060405, 1997085.0], [625.181479977537, 3872339.0], [697.202597429349, 2820429.0]]}], "n_row": 170, "n_col": 51, "row": [], "col": [], "data": [], "dtype": [["CosineGreedy_0.1_0.0_1.0_score", "<f8"], ["CosineGreedy_0.1_0.0_1.0_matches", "<i8"]]} \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/spectral_similarity/test2.json Tue Jun 27 14:25:01 2023 +0000 @@ -0,0 +1,1 @@ +{"__Scores__": true, "is_symmetric": false, "references": [{"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "YNPNZTXNASCQKK-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "19", "compound_name": "Phenanthrene", "retention_time": null, "retention_index": 1832.9, "precursor_mz": 178.0775, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01508, 137808.0], [75.02295, 278714.0], [76.03075, 608417.0], [87.02295, 304266.0], [88.03076, 497050.0], [89.03857, 441168.0], [98.01511, 150478.0], [150.04633, 868927.0], [151.05415, 546351.0], [152.0619, 2275502.0], [153.06528, 276320.0], [169.06468, 272559.0], [174.04636, 365846.0], [175.05423, 272039.0], [176.062, 3370523.0], [177.06982, 1751846.0], [178.0775, 13724432.0], [179.08078, 2250119.0], [180.08412, 138203.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "MWPLVEDNUUSJAV-UHFFFAOYSA-N", "smiles": "C1=CC2=CC3=C(C=CC=C3)C=C2C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "21", "compound_name": "Anthracene", "retention_time": null, "retention_index": 1844.4, "precursor_mz": 178.07754, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.0151, 117371.0], [75.02296, 245305.0], [76.03077, 632686.0], [87.02297, 236214.0], [88.03078, 347832.0], [89.0386, 507288.0], [91.05425, 130861.0], [126.04636, 128356.0], [149.04478, 126331.0], [150.04637, 641829.0], [151.05415, 403195.0], [152.06195, 1369833.0], [153.06534, 175290.0], [169.06471, 228827.0], [174.04639, 255716.0], [175.05423, 198784.0], [176.06204, 2563053.0], [177.06984, 1182037.0], [178.07754, 11002398.0], [179.08081, 1778803.0], [180.08418, 132922.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "GVEPBJHOBDJJJI-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "17", "compound_name": "Fluoranthene", "retention_time": null, "retention_index": 2102.7, "precursor_mz": 202.07756, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02299, 112456.0], [87.02298, 183640.0], [88.03079, 367434.0], [99.02296, 124952.0], [100.03078, 376079.0], [101.03863, 381288.0], [150.04642, 86059.0], [174.04634, 246963.0], [176.06194, 141676.0], [198.0464, 244370.0], [199.05429, 285767.0], [200.06207, 1958890.0], [201.06982, 1103710.0], [202.07756, 8104188.0], [203.08084, 1377015.0], [204.08421, 98067.0], [219.08043, 186623.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "BBEAQIROQSPTKN-UHFFFAOYSA-N", "smiles": "C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "16", "compound_name": "Pyrene", "retention_time": null, "retention_index": 2154.5, "precursor_mz": 202.07759, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[87.02299, 147113.0], [88.0308, 305149.0], [99.02298, 137042.0], [100.0308, 508914.0], [101.03864, 472094.0], [101.54032, 82430.0], [150.04637, 80741.0], [174.04631, 212706.0], [198.04643, 262925.0], [199.05429, 295144.0], [200.06209, 1960712.0], [201.06982, 1270466.0], [202.07759, 7974712.0], [203.08086, 1335645.0], [204.0843, 121774.0], [219.08044, 182944.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H14", "inchikey": "XJKSTNDFUHDPQJ-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "25", "compound_name": "para-Terphenyl", "retention_time": null, "retention_index": 2207.5, "precursor_mz": 230.10886, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[88.03077, 233962.0], [101.03861, 353544.0], [113.03854, 437845.0], [115.05423, 690291.0], [128.062, 293046.0], [151.05412, 266397.0], [152.06195, 961184.0], [153.06976, 409346.0], [176.06192, 232793.0], [189.06972, 408734.0], [200.0619, 342984.0], [201.06986, 238974.0], [202.07758, 1292332.0], [203.08093, 374439.0], [213.06973, 256631.0], [215.08548, 1220866.0], [216.08881, 217320.0], [224.062, 181393.0], [226.07771, 1503774.0], [227.08588, 1198323.0], [228.09344, 2885510.0], [229.10123, 1791323.0], [230.10886, 17890056.0], [231.11214, 3536976.0], [232.11542, 320231.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10S", "inchikey": "YEUHHUCOSQOCIX-UHFFFAOYSA-N", "smiles": "S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "23", "compound_name": "Benzo[b]naphtho[2,1-d]thiophene", "retention_time": null, "retention_index": 2419.3, "precursor_mz": 234.04965, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[91.05425, 49130.0], [93.52686, 61653.0], [94.53469, 76638.0], [104.01679, 126871.0], [116.01675, 112547.0], [117.02459, 99108.0], [162.04623, 54491.0], [163.05408, 136418.0], [164.06198, 56321.0], [187.05406, 273349.0], [188.06189, 200750.0], [189.06969, 453336.0], [190.07306, 77884.0], [200.06189, 135620.0], [201.06973, 74692.0], [202.07758, 425058.0], [203.08086, 72058.0], [226.07762, 63460.0], [232.03409, 769638.0], [233.04245, 382457.0], [234.04965, 4404102.0], [235.05304, 725574.0], [236.04547, 251450.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12", "inchikey": "HAPOJKSPCGLOOD-UHFFFAOYSA-N", "smiles": "C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "21", "compound_name": "2,3-Benzofluorene", "retention_time": null, "retention_index": 2257.5, "precursor_mz": 216.09326, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[93.52689, 122035.0], [94.53471, 241743.0], [95.03638, 42130.0], [105.52688, 47526.0], [106.53471, 171653.0], [107.03639, 60004.0], [107.5425, 180288.0], [108.03385, 97471.0], [163.05414, 68194.0], [187.05412, 167183.0], [188.06201, 86262.0], [189.06975, 239421.0], [190.07321, 37778.0], [211.05426, 117044.0], [212.06215, 60813.0], [213.0699, 808499.0], [214.07317, 202222.0], [215.0855, 3634570.0], [216.09326, 2535030.0], [217.09671, 444170.0], [218.09999, 37976.0]]}], "queries": [{"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "YNPNZTXNASCQKK-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "19", "compound_name": "Phenanthrene", "retention_time": null, "retention_index": 1832.9, "precursor_mz": 178.0775, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01508, 137808.0], [75.02295, 278714.0], [76.03075, 608417.0], [87.02295, 304266.0], [88.03076, 497050.0], [89.03857, 441168.0], [98.01511, 150478.0], [150.04633, 868927.0], [151.05415, 546351.0], [152.0619, 2275502.0], [153.06528, 276320.0], [169.06468, 272559.0], [174.04636, 365846.0], [175.05423, 272039.0], [176.062, 3370523.0], [177.06982, 1751846.0], [178.0775, 13724432.0], [179.08078, 2250119.0], [180.08412, 138203.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "MWPLVEDNUUSJAV-UHFFFAOYSA-N", "smiles": "C1=CC2=CC3=C(C=CC=C3)C=C2C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "21", "compound_name": "Anthracene", "retention_time": null, "retention_index": 1844.4, "precursor_mz": 178.07754, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.0151, 117371.0], [75.02296, 245305.0], [76.03077, 632686.0], [87.02297, 236214.0], [88.03078, 347832.0], [89.0386, 507288.0], [91.05425, 130861.0], [126.04636, 128356.0], [149.04478, 126331.0], [150.04637, 641829.0], [151.05415, 403195.0], [152.06195, 1369833.0], [153.06534, 175290.0], [169.06471, 228827.0], [174.04639, 255716.0], [175.05423, 198784.0], [176.06204, 2563053.0], [177.06984, 1182037.0], [178.07754, 11002398.0], [179.08081, 1778803.0], [180.08418, 132922.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "GVEPBJHOBDJJJI-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "17", "compound_name": "Fluoranthene", "retention_time": null, "retention_index": 2102.7, "precursor_mz": 202.07756, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02299, 112456.0], [87.02298, 183640.0], [88.03079, 367434.0], [99.02296, 124952.0], [100.03078, 376079.0], [101.03863, 381288.0], [150.04642, 86059.0], [174.04634, 246963.0], [176.06194, 141676.0], [198.0464, 244370.0], [199.05429, 285767.0], [200.06207, 1958890.0], [201.06982, 1103710.0], [202.07756, 8104188.0], [203.08084, 1377015.0], [204.08421, 98067.0], [219.08043, 186623.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "BBEAQIROQSPTKN-UHFFFAOYSA-N", "smiles": "C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "16", "compound_name": "Pyrene", "retention_time": null, "retention_index": 2154.5, "precursor_mz": 202.07759, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[87.02299, 147113.0], [88.0308, 305149.0], [99.02298, 137042.0], [100.0308, 508914.0], [101.03864, 472094.0], [101.54032, 82430.0], [150.04637, 80741.0], [174.04631, 212706.0], [198.04643, 262925.0], [199.05429, 295144.0], [200.06209, 1960712.0], [201.06982, 1270466.0], [202.07759, 7974712.0], [203.08086, 1335645.0], [204.0843, 121774.0], [219.08044, 182944.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H14", "inchikey": "XJKSTNDFUHDPQJ-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "25", "compound_name": "para-Terphenyl", "retention_time": null, "retention_index": 2207.5, "precursor_mz": 230.10886, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[88.03077, 233962.0], [101.03861, 353544.0], [113.03854, 437845.0], [115.05423, 690291.0], [128.062, 293046.0], [151.05412, 266397.0], [152.06195, 961184.0], [153.06976, 409346.0], [176.06192, 232793.0], [189.06972, 408734.0], [200.0619, 342984.0], [201.06986, 238974.0], [202.07758, 1292332.0], [203.08093, 374439.0], [213.06973, 256631.0], [215.08548, 1220866.0], [216.08881, 217320.0], [224.062, 181393.0], [226.07771, 1503774.0], [227.08588, 1198323.0], [228.09344, 2885510.0], [229.10123, 1791323.0], [230.10886, 17890056.0], [231.11214, 3536976.0], [232.11542, 320231.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10S", "inchikey": "YEUHHUCOSQOCIX-UHFFFAOYSA-N", "smiles": "S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "23", "compound_name": "Benzo[b]naphtho[2,1-d]thiophene", "retention_time": null, "retention_index": 2419.3, "precursor_mz": 234.04965, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[91.05425, 49130.0], [93.52686, 61653.0], [94.53469, 76638.0], [104.01679, 126871.0], [116.01675, 112547.0], [117.02459, 99108.0], [162.04623, 54491.0], [163.05408, 136418.0], [164.06198, 56321.0], [187.05406, 273349.0], [188.06189, 200750.0], [189.06969, 453336.0], [190.07306, 77884.0], [200.06189, 135620.0], [201.06973, 74692.0], [202.07758, 425058.0], [203.08086, 72058.0], [226.07762, 63460.0], [232.03409, 769638.0], [233.04245, 382457.0], [234.04965, 4404102.0], [235.05304, 725574.0], [236.04547, 251450.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12", "inchikey": "HAPOJKSPCGLOOD-UHFFFAOYSA-N", "smiles": "C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "21", "compound_name": "2,3-Benzofluorene", "retention_time": null, "retention_index": 2257.5, "precursor_mz": 216.09326, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[93.52689, 122035.0], [94.53471, 241743.0], [95.03638, 42130.0], [105.52688, 47526.0], [106.53471, 171653.0], [107.03639, 60004.0], [107.5425, 180288.0], [108.03385, 97471.0], [163.05414, 68194.0], [187.05412, 167183.0], [188.06201, 86262.0], [189.06975, 239421.0], [190.07321, 37778.0], [211.05426, 117044.0], [212.06215, 60813.0], [213.0699, 808499.0], [214.07317, 202222.0], [215.0855, 3634570.0], [216.09326, 2535030.0], [217.09671, 444170.0], [218.09999, 37976.0]]}], "n_row": 7, "n_col": 7, "row": [0, 0, 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6], "col": [0, 1, 0, 1, 2, 3, 2, 3, 4, 3, 4, 6, 5, 4, 6], "data": [[true, 1.0, 19], [true, 0.9986026416952778, 18], [true, 0.9986026416952778, 18], [true, 1.0, 21], [true, 0.9999999999999998, 17], [true, 0.999244339007754, 15], [true, 0.999244339007754, 15], [true, 1.0000000000000002, 16], [true, 0.07545864560115775, 6], [true, 0.07545864560115775, 6], [true, 1.0, 25], [true, 0.061706695748466586, 4], [true, 1.0, 23], [true, 0.061706695748466586, 4], [true, 1.0, 21]], "dtype": [["MetadataMatch_retention_index_difference_60.0_f0", "|b1"], ["CosineHungarian_0.1_0.0_1.0_score", "<f8"], ["CosineHungarian_0.1_0.0_1.0_matches", "<i8"]]} \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/split/chunk-size/chunk_0.msp Tue Jun 27 14:25:01 2023 +0000 @@ -0,0 +1,315 @@ +SYNONYM: 1-NITROPYRENE +INCHIKEY: ALRLPDGCPYIVHP-UHFFFAOYSA-N +FORMULA: C16H9NO2 +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: [O-1][N+1](=O)c(c4)c(c1)c(c3c4)c(c2cc3)c(ccc2)c1 +INCHI: InChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H +SMILES_2: [H]C=1C([H])=C2C([H])=C([H])C3=C([H])C([H])=C(C=4C([H])=C([H])C(C1[H])=C2C34)N(=O)=O +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210335755 +MOLECULAR_FORMULA: C16H9NO2 +TOTAL_EXACT_MASS: 247.063328528 +COMPOUND_NAME: 1-NITROPYRENE +SPECTRUM_ID: JP000001 +NOMINAL_MASS: 247.063328528 +PRECURSOR_MZ: 0.0 +PARENT_MASS: 247.06333 +NUM PEAKS: 75 +51.0 2.66 +55.0 8.0 +57.0 7.33 +58.0 1.33 +59.0 1.33 +60.0 14.0 +61.0 1.33 +62.0 3.33 +63.0 3.33 +66.0 1.33 +68.0 8.66 +70.0 2.0 +72.0 5.33 +73.0 7.33 +74.0 3.33 +75.0 2.66 +76.0 2.0 +78.0 1.33 +80.0 4.0 +81.0 2.0 +82.0 1.33 +83.0 3.33 +86.0 12.66 +87.0 8.66 +92.0 2.0 +93.0 10.0 +94.0 6.0 +98.0 14.66 +99.0 83.33 +100.0 60.66 +104.0 4.0 +107.0 1.33 +108.0 1.33 +110.0 3.33 +112.0 1.33 +113.0 1.33 +115.0 1.33 +116.0 1.33 +120.0 1.33 +122.0 4.0 +123.0 2.66 +124.0 2.66 +125.0 2.0 +126.0 1.33 +134.0 1.33 +135.0 2.0 +137.0 1.33 +147.0 1.33 +149.0 2.0 +150.0 4.66 +151.0 3.33 +159.0 2.0 +162.0 2.0 +163.0 2.66 +173.0 2.0 +174.0 8.66 +175.0 4.66 +177.0 2.0 +187.0 5.33 +188.0 4.66 +189.0 56.66 +190.0 12.0 +191.0 16.66 +198.0 10.66 +199.0 9.33 +200.0 72.66 +201.0 99.99 +202.0 16.0 +203.0 1.33 +207.0 1.33 +214.0 1.33 +217.0 25.33 +218.0 5.33 +247.0 52.66 +248.0 10.16 + +SYNONYM: 2,4-DINITROPHENOL +INCHIKEY: UFBJCMHMOXMLKC-UHFFFAOYSA-N +FORMULA: C6H4N2O5 +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: [O-1][N+1](=O)c(c1)cc([N+1]([O-1])=O)c(O)c1 +INCHI: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H +SMILES_2: [H]OC1=C([H])C([H])=C(C([H])=C1N(=O)=O)N(=O)=O +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210335764 +MOLECULAR_FORMULA: C6H4N2O5 +TOTAL_EXACT_MASS: 184.01202122799998 +COMPOUND_NAME: 2,4-DINITROPHENOL +SPECTRUM_ID: JP000002 +NOMINAL_MASS: 184.01202122799998 +PRECURSOR_MZ: 0.0 +PARENT_MASS: 184.01202 +NUM PEAKS: 64 +51.0 27.22 +52.0 19.9 +53.0 61.8 +54.0 6.76 +55.0 13.95 +56.0 3.86 +57.0 11.52 +60.0 6.43 +61.0 13.38 +62.0 36.19 +63.0 61.37 +64.0 26.2 +65.0 6.74 +66.0 5.1 +67.0 7.43 +68.0 10.32 +69.0 29.16 +70.0 5.53 +71.0 6.11 +73.0 4.14 +74.0 3.92 +75.0 3.49 +76.0 4.33 +77.0 6.21 +78.0 5.1 +79.0 35.07 +80.0 9.85 +81.0 16.0 +82.0 5.37 +83.0 6.13 +84.0 2.96 +85.0 3.0 +90.0 12.01 +91.0 53.25 +92.0 28.32 +93.0 18.25 +94.0 3.51 +95.0 6.41 +96.0 5.43 +97.0 5.12 +98.0 2.43 +105.0 3.76 +106.0 6.35 +107.0 38.97 +108.0 7.11 +109.0 3.98 +111.0 2.63 +120.0 2.12 +121.0 4.45 +122.0 4.0 +123.0 3.14 +126.0 2.12 +136.0 2.77 +137.0 3.14 +138.0 3.55 +149.0 4.12 +153.0 4.02 +154.0 39.3 +155.0 3.16 +168.0 3.29 +183.0 3.26 +184.0 99.99 +185.0 8.17 +186.0 1.34 + +SYNONYM: 3,4-DICHLOROPHENOL +INCHIKEY: WDNBURPWRNALGP-UHFFFAOYSA-N +FORMULA: C6H4Cl2O +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: Oc(c1)cc(Cl)c(Cl)c1 +INCHI: InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H +SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C(Cl)=C1[H] +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210335820 +MOLECULAR_FORMULA: C6H4Cl2O +TOTAL_EXACT_MASS: 161.963920108 +COMPOUND_NAME: 3,4-DICHLOROPHENOL +SPECTRUM_ID: JP000003 +NOMINAL_MASS: 161.963920108 +PRECURSOR_MZ: 0.0 +PARENT_MASS: 161.96392 +NUM PEAKS: 36 +51.0 2.25 +53.0 6.4 +60.0 4.13 +61.0 9.78 +62.0 20.36 +63.0 32.41 +64.0 5.58 +71.0 2.16 +72.0 8.31 +73.0 13.57 +74.0 6.23 +75.0 5.23 +81.0 8.28 +82.0 5.27 +83.0 2.81 +91.0 2.06 +97.0 6.25 +98.0 25.55 +99.0 33.74 +100.0 9.84 +101.0 12.32 +107.0 2.31 +109.0 2.08 +126.0 7.67 +127.0 3.67 +128.0 2.81 +133.0 5.09 +134.0 7.44 +135.0 3.61 +136.0 4.75 +161.0 3.6 +162.0 99.99 +163.0 8.7 +164.0 62.28 +165.0 4.54 +166.0 9.78 + +SYNONYM: 2,5-DICHLOROPHENOL +INCHIKEY: RANCECPPZPIPNO-UHFFFAOYSA-N +FORMULA: C6H4Cl2O +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: Oc(c1)c(Cl)ccc(Cl)1 +INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H +SMILES_2: [H]OC1=C([H])C(Cl)=C([H])C([H])=C1Cl +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210335825 +MOLECULAR_FORMULA: C6H4Cl2O +TOTAL_EXACT_MASS: 161.963920108 +COMPOUND_NAME: 2,5-DICHLOROPHENOL +SPECTRUM_ID: JP000004 +NOMINAL_MASS: 161.963920108 +PRECURSOR_MZ: 0.0 +PARENT_MASS: 161.96392 +NUM PEAKS: 44 +51.0 5.05 +52.0 2.29 +53.0 22.87 +59.0 3.69 +60.0 16.58 +61.0 33.26 +62.0 62.1 +63.0 99.99 +64.0 11.61 +65.0 2.73 +66.0 4.11 +71.0 2.98 +72.0 12.03 +73.0 32.28 +74.0 12.69 +75.0 11.42 +81.0 6.65 +82.0 4.64 +83.0 3.82 +84.0 3.02 +85.0 2.81 +87.0 2.86 +89.0 2.17 +90.0 2.05 +91.0 6.28 +96.0 3.57 +97.0 15.64 +98.0 39.0 +99.0 33.72 +100.0 13.84 +101.0 10.87 +126.0 9.01 +127.0 3.11 +128.0 3.25 +133.0 6.28 +134.0 4.28 +135.0 4.21 +136.0 2.59 +161.0 11.74 +162.0 89.04 +163.0 12.37 +164.0 52.89 +165.0 4.62 +166.0 8.78 +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/split/chunk-size/chunk_1.msp Tue Jun 27 14:25:01 2023 +0000 @@ -0,0 +1,240 @@ +SYNONYM: 2,6-DICHLOROPHENOL +INCHIKEY: HOLHYSJJBXSLMV-UHFFFAOYSA-N +FORMULA: C6H4Cl2O +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: Clc(c1)c(O)c(Cl)cc1 +INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H +SMILES_2: [H]OC=1C(Cl)=C([H])C([H])=C([H])C1Cl +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210335848 +MOLECULAR_FORMULA: C6H4Cl2O +TOTAL_EXACT_MASS: 161.963920108 +COMPOUND_NAME: 2,6-DICHLOROPHENOL +SPECTRUM_ID: JP000005 +NOMINAL_MASS: 161.963920108 +PRECURSOR_MZ: 0.0 +PARENT_MASS: 161.96392 +NUM PEAKS: 33 +53.0 7.25 +60.0 3.0 +61.0 8.88 +62.0 17.84 +63.0 70.92 +64.0 8.02 +65.0 2.01 +72.0 5.48 +73.0 12.35 +74.0 4.63 +75.0 4.81 +81.0 6.73 +82.0 4.37 +83.0 2.09 +91.0 3.83 +97.0 7.27 +98.0 34.04 +99.0 15.04 +100.0 13.17 +101.0 4.37 +107.0 2.61 +125.0 2.01 +126.0 33.42 +127.0 3.34 +128.0 11.41 +133.0 3.34 +135.0 2.17 +161.0 2.35 +162.0 99.99 +163.0 8.23 +164.0 63.43 +165.0 4.35 +166.0 9.91 + +SYNONYM: 2,3-DICHLOROPHENOL +INCHIKEY: UMPSXRYVXUPCOS-UHFFFAOYSA-N +FORMULA: C6H4Cl2O +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: Oc(c1)c(Cl)c(Cl)cc1 +INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H +SMILES_2: [H]OC=1C([H])=C([H])C([H])=C(Cl)C1Cl +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210335870 +MOLECULAR_FORMULA: C6H4Cl2O +TOTAL_EXACT_MASS: 161.963920108 +COMPOUND_NAME: 2,3-DICHLOROPHENOL +SPECTRUM_ID: JP000006 +NOMINAL_MASS: 161.963920108 +PRECURSOR_MZ: 0.0 +PARENT_MASS: 161.96392 +NUM PEAKS: 42 +51.0 4.43 +53.0 10.39 +60.0 9.21 +61.0 24.93 +62.0 43.19 +63.0 99.99 +64.0 12.57 +65.0 4.81 +66.0 3.39 +71.0 3.67 +72.0 15.34 +73.0 25.07 +74.0 11.84 +75.0 8.79 +81.0 4.78 +82.0 3.25 +83.0 2.63 +84.0 3.87 +85.0 2.49 +87.0 5.09 +89.0 2.21 +91.0 6.02 +96.0 3.11 +97.0 12.05 +98.0 35.88 +99.0 22.09 +100.0 13.5 +101.0 6.26 +107.0 3.33 +109.0 2.73 +125.0 3.11 +126.0 59.16 +127.0 5.61 +128.0 19.32 +133.0 5.33 +135.0 2.84 +161.0 2.52 +162.0 68.96 +163.0 6.51 +164.0 51.64 +165.0 2.9 +166.0 7.58 + +SYNONYM: 2,4-DICHLOROPHENOL +INCHIKEY: HFZWRUODUSTPEG-UHFFFAOYSA-N +FORMULA: C6H4Cl2O +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: Oc(c1)c(Cl)cc(Cl)c1 +INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H +SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C([H])=C1Cl +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210335864 +MOLECULAR_FORMULA: C6H4Cl2O +TOTAL_EXACT_MASS: 161.963920108 +COMPOUND_NAME: 2,4-DICHLOROPHENOL +SPECTRUM_ID: JP000007 +NOMINAL_MASS: 161.963920108 +PRECURSOR_MZ: 0.0 +PARENT_MASS: 161.96392 +NUM PEAKS: 37 +51.0 3.07 +53.0 12.34 +60.0 6.21 +61.0 19.31 +62.0 35.08 +63.0 99.99 +64.0 10.24 +66.0 2.25 +71.0 3.05 +72.0 10.59 +73.0 19.52 +74.0 8.59 +75.0 6.44 +81.0 6.82 +82.0 4.45 +83.0 2.77 +84.0 2.03 +91.0 2.34 +96.0 3.78 +97.0 31.79 +98.0 38.03 +99.0 21.59 +100.0 13.06 +101.0 4.67 +125.0 4.82 +126.0 20.32 +127.0 3.76 +128.0 7.38 +133.0 4.02 +134.0 2.72 +135.0 2.64 +161.0 19.22 +162.0 94.19 +163.0 15.34 +164.0 55.32 +165.0 5.54 +166.0 9.19 + +SYNONYM: 3,5-DICHLOROPHENOL +INCHIKEY: VPOMSPZBQMDLTM-UHFFFAOYSA-N +FORMULA: C6H4Cl2O +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: Oc(c1)cc(Cl)cc(Cl)1 +INCHI: InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H +SMILES_2: [H]OC=1C([H])=C(Cl)C([H])=C(Cl)C1[H] +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210336053 +MOLECULAR_FORMULA: C6H4Cl2O +TOTAL_EXACT_MASS: 161.963920108 +COMPOUND_NAME: 3,5-DICHLOROPHENOL +SPECTRUM_ID: JP000008 +NOMINAL_MASS: 161.963920108 +PRECURSOR_MZ: 0.0 +PARENT_MASS: 161.96392 +NUM PEAKS: 32 +51.0 1.24 +53.0 4.19 +60.0 3.61 +61.0 8.59 +62.0 16.38 +63.0 31.53 +64.0 4.94 +72.0 4.88 +73.0 10.01 +74.0 4.53 +75.0 3.92 +81.0 6.85 +82.0 4.37 +83.0 2.46 +97.0 7.3 +98.0 27.86 +99.0 28.43 +100.0 10.31 +101.0 9.88 +126.0 8.1 +127.0 4.51 +128.0 3.3 +133.0 4.08 +134.0 6.58 +135.0 2.96 +136.0 4.15 +161.0 3.31 +162.0 99.99 +163.0 8.57 +164.0 60.06 +165.0 4.43 +166.0 9.68 +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/split/chunk-size/chunk_2.msp Tue Jun 27 14:25:01 2023 +0000 @@ -0,0 +1,179 @@ +SYNONYM: 2,4,5-TRICHLOROPHENOL +INCHIKEY: LHJGJYXLEPZJPM-UHFFFAOYSA-N +FORMULA: C6H3Cl3O +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: Oc(c1)c(Cl)cc(Cl)c(Cl)1 +INCHI: InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H +SMILES_2: [H]OC1=C([H])C(Cl)=C(Cl)C([H])=C1Cl +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210336033 +MOLECULAR_FORMULA: C6H3Cl3O +TOTAL_EXACT_MASS: 195.924947756 +COMPOUND_NAME: 2,4,5-TRICHLOROPHENOL +SPECTRUM_ID: JP000009 +NOMINAL_MASS: 195.924947756 +PRECURSOR_MZ: 0.0 +PARENT_MASS: 195.92495 +NUM PEAKS: 65 +51.0 2.58 +53.0 14.73 +59.0 2.03 +60.0 12.75 +61.0 30.62 +62.0 36.79 +63.0 19.11 +64.0 2.15 +65.0 5.23 +66.0 13.42 +67.0 7.46 +69.0 2.46 +71.0 6.55 +72.0 13.85 +73.0 16.02 +74.0 7.55 +75.0 4.47 +79.0 2.34 +80.0 8.06 +81.0 5.21 +82.0 3.22 +83.0 7.1 +84.0 6.05 +85.0 6.38 +86.0 2.53 +87.0 3.44 +89.0 1.93 +95.0 3.8 +96.0 33.63 +97.0 67.27 +98.0 25.02 +99.0 31.7 +100.0 5.86 +106.0 2.03 +107.0 8.66 +108.0 3.94 +109.0 6.55 +131.0 12.51 +132.0 48.06 +133.0 32.0 +134.0 33.42 +135.0 18.37 +136.0 6.55 +137.0 2.96 +149.0 6.48 +151.0 3.39 +160.0 10.69 +161.0 4.76 +162.0 10.76 +163.0 3.58 +164.0 3.61 +167.0 4.06 +169.0 3.89 +177.0 4.76 +179.0 2.94 +192.0 6.69 +194.0 4.64 +195.0 6.79 +196.0 99.99 +197.0 11.45 +198.0 92.58 +199.0 7.82 +200.0 29.54 +201.0 2.08 +202.0 3.15 + +SYNONYM: 2,4,6-TRICHLOROPHENOL +INCHIKEY: LINPIYWFGCPVIE-UHFFFAOYSA-N +FORMULA: C6H3Cl3O +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: Clc(c1)cc(Cl)c(O)c(Cl)1 +INCHI: InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H +SMILES_2: [H]OC=1C(Cl)=C([H])C(Cl)=C([H])C1Cl +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210336053 +MOLECULAR_FORMULA: C6H3Cl3O +TOTAL_EXACT_MASS: 195.924947756 +COMPOUND_NAME: 2,4,6-TRICHLOROPHENOL +SPECTRUM_ID: JP000010 +NOMINAL_MASS: 195.924947756 +PRECURSOR_MZ: 0.0 +PARENT_MASS: 195.92495 +NUM PEAKS: 66 +53.0 14.63 +55.0 2.49 +57.0 2.2 +60.0 12.21 +61.0 32.06 +62.0 42.22 +63.0 36.9 +64.0 4.32 +65.0 8.43 +66.0 23.0 +67.0 12.65 +68.0 2.71 +71.0 6.78 +72.0 13.68 +73.0 17.64 +74.0 8.84 +75.0 5.57 +80.0 9.94 +81.0 8.84 +82.0 4.21 +83.0 8.62 +84.0 6.16 +85.0 5.83 +87.0 3.92 +89.0 2.2 +90.0 2.89 +91.0 2.09 +95.0 4.84 +96.0 34.11 +97.0 70.76 +98.0 39.72 +99.0 38.18 +100.0 10.63 +101.0 2.64 +106.0 2.45 +107.0 9.09 +108.0 3.77 +109.0 7.22 +111.0 2.23 +125.0 3.44 +126.0 8.91 +127.0 2.05 +128.0 3.52 +131.0 18.48 +132.0 57.96 +133.0 22.12 +134.0 40.71 +135.0 10.45 +136.0 7.81 +160.0 31.84 +161.0 5.2 +162.0 50.47 +163.0 5.2 +164.0 22.81 +166.0 5.57 +167.0 4.1 +168.0 2.56 +169.0 3.63 +195.0 3.59 +196.0 99.99 +197.0 9.68 +198.0 91.34 +199.0 7.07 +200.0 28.42 +201.0 2.09 +202.0 3.04 +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/split/num-chunks/chunk_0.msp Tue Jun 27 14:25:01 2023 +0000 @@ -0,0 +1,366 @@ +SYNONYM: 1-NITROPYRENE +INCHIKEY: ALRLPDGCPYIVHP-UHFFFAOYSA-N +FORMULA: C16H9NO2 +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: [O-1][N+1](=O)c(c4)c(c1)c(c3c4)c(c2cc3)c(ccc2)c1 +INCHI: InChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H +SMILES_2: [H]C=1C([H])=C2C([H])=C([H])C3=C([H])C([H])=C(C=4C([H])=C([H])C(C1[H])=C2C34)N(=O)=O +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210335755 +MOLECULAR_FORMULA: C16H9NO2 +TOTAL_EXACT_MASS: 247.063328528 +COMPOUND_NAME: 1-NITROPYRENE +SPECTRUM_ID: JP000001 +NOMINAL_MASS: 247.063328528 +PRECURSOR_MZ: 0.0 +PARENT_MASS: 247.06333 +NUM PEAKS: 75 +51.0 2.66 +55.0 8.0 +57.0 7.33 +58.0 1.33 +59.0 1.33 +60.0 14.0 +61.0 1.33 +62.0 3.33 +63.0 3.33 +66.0 1.33 +68.0 8.66 +70.0 2.0 +72.0 5.33 +73.0 7.33 +74.0 3.33 +75.0 2.66 +76.0 2.0 +78.0 1.33 +80.0 4.0 +81.0 2.0 +82.0 1.33 +83.0 3.33 +86.0 12.66 +87.0 8.66 +92.0 2.0 +93.0 10.0 +94.0 6.0 +98.0 14.66 +99.0 83.33 +100.0 60.66 +104.0 4.0 +107.0 1.33 +108.0 1.33 +110.0 3.33 +112.0 1.33 +113.0 1.33 +115.0 1.33 +116.0 1.33 +120.0 1.33 +122.0 4.0 +123.0 2.66 +124.0 2.66 +125.0 2.0 +126.0 1.33 +134.0 1.33 +135.0 2.0 +137.0 1.33 +147.0 1.33 +149.0 2.0 +150.0 4.66 +151.0 3.33 +159.0 2.0 +162.0 2.0 +163.0 2.66 +173.0 2.0 +174.0 8.66 +175.0 4.66 +177.0 2.0 +187.0 5.33 +188.0 4.66 +189.0 56.66 +190.0 12.0 +191.0 16.66 +198.0 10.66 +199.0 9.33 +200.0 72.66 +201.0 99.99 +202.0 16.0 +203.0 1.33 +207.0 1.33 +214.0 1.33 +217.0 25.33 +218.0 5.33 +247.0 52.66 +248.0 10.16 + +SYNONYM: 3,4-DICHLOROPHENOL +INCHIKEY: WDNBURPWRNALGP-UHFFFAOYSA-N +FORMULA: C6H4Cl2O +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: Oc(c1)cc(Cl)c(Cl)c1 +INCHI: InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H +SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C(Cl)=C1[H] +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210335820 +MOLECULAR_FORMULA: C6H4Cl2O +TOTAL_EXACT_MASS: 161.963920108 +COMPOUND_NAME: 3,4-DICHLOROPHENOL +SPECTRUM_ID: JP000003 +NOMINAL_MASS: 161.963920108 +PRECURSOR_MZ: 0.0 +PARENT_MASS: 161.96392 +NUM PEAKS: 36 +51.0 2.25 +53.0 6.4 +60.0 4.13 +61.0 9.78 +62.0 20.36 +63.0 32.41 +64.0 5.58 +71.0 2.16 +72.0 8.31 +73.0 13.57 +74.0 6.23 +75.0 5.23 +81.0 8.28 +82.0 5.27 +83.0 2.81 +91.0 2.06 +97.0 6.25 +98.0 25.55 +99.0 33.74 +100.0 9.84 +101.0 12.32 +107.0 2.31 +109.0 2.08 +126.0 7.67 +127.0 3.67 +128.0 2.81 +133.0 5.09 +134.0 7.44 +135.0 3.61 +136.0 4.75 +161.0 3.6 +162.0 99.99 +163.0 8.7 +164.0 62.28 +165.0 4.54 +166.0 9.78 + +SYNONYM: 2,6-DICHLOROPHENOL +INCHIKEY: HOLHYSJJBXSLMV-UHFFFAOYSA-N +FORMULA: C6H4Cl2O +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: Clc(c1)c(O)c(Cl)cc1 +INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H +SMILES_2: [H]OC=1C(Cl)=C([H])C([H])=C([H])C1Cl +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210335848 +MOLECULAR_FORMULA: C6H4Cl2O +TOTAL_EXACT_MASS: 161.963920108 +COMPOUND_NAME: 2,6-DICHLOROPHENOL +SPECTRUM_ID: JP000005 +NOMINAL_MASS: 161.963920108 +PRECURSOR_MZ: 0.0 +PARENT_MASS: 161.96392 +NUM PEAKS: 33 +53.0 7.25 +60.0 3.0 +61.0 8.88 +62.0 17.84 +63.0 70.92 +64.0 8.02 +65.0 2.01 +72.0 5.48 +73.0 12.35 +74.0 4.63 +75.0 4.81 +81.0 6.73 +82.0 4.37 +83.0 2.09 +91.0 3.83 +97.0 7.27 +98.0 34.04 +99.0 15.04 +100.0 13.17 +101.0 4.37 +107.0 2.61 +125.0 2.01 +126.0 33.42 +127.0 3.34 +128.0 11.41 +133.0 3.34 +135.0 2.17 +161.0 2.35 +162.0 99.99 +163.0 8.23 +164.0 63.43 +165.0 4.35 +166.0 9.91 + +SYNONYM: 2,4-DICHLOROPHENOL +INCHIKEY: HFZWRUODUSTPEG-UHFFFAOYSA-N +FORMULA: C6H4Cl2O +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: Oc(c1)c(Cl)cc(Cl)c1 +INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H +SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C([H])=C1Cl +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210335864 +MOLECULAR_FORMULA: C6H4Cl2O +TOTAL_EXACT_MASS: 161.963920108 +COMPOUND_NAME: 2,4-DICHLOROPHENOL +SPECTRUM_ID: JP000007 +NOMINAL_MASS: 161.963920108 +PRECURSOR_MZ: 0.0 +PARENT_MASS: 161.96392 +NUM PEAKS: 37 +51.0 3.07 +53.0 12.34 +60.0 6.21 +61.0 19.31 +62.0 35.08 +63.0 99.99 +64.0 10.24 +66.0 2.25 +71.0 3.05 +72.0 10.59 +73.0 19.52 +74.0 8.59 +75.0 6.44 +81.0 6.82 +82.0 4.45 +83.0 2.77 +84.0 2.03 +91.0 2.34 +96.0 3.78 +97.0 31.79 +98.0 38.03 +99.0 21.59 +100.0 13.06 +101.0 4.67 +125.0 4.82 +126.0 20.32 +127.0 3.76 +128.0 7.38 +133.0 4.02 +134.0 2.72 +135.0 2.64 +161.0 19.22 +162.0 94.19 +163.0 15.34 +164.0 55.32 +165.0 5.54 +166.0 9.19 + +SYNONYM: 2,4,5-TRICHLOROPHENOL +INCHIKEY: LHJGJYXLEPZJPM-UHFFFAOYSA-N +FORMULA: C6H3Cl3O +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: Oc(c1)c(Cl)cc(Cl)c(Cl)1 +INCHI: InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H +SMILES_2: [H]OC1=C([H])C(Cl)=C(Cl)C([H])=C1Cl +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210336033 +MOLECULAR_FORMULA: C6H3Cl3O +TOTAL_EXACT_MASS: 195.924947756 +COMPOUND_NAME: 2,4,5-TRICHLOROPHENOL +SPECTRUM_ID: JP000009 +NOMINAL_MASS: 195.924947756 +PRECURSOR_MZ: 0.0 +PARENT_MASS: 195.92495 +NUM PEAKS: 65 +51.0 2.58 +53.0 14.73 +59.0 2.03 +60.0 12.75 +61.0 30.62 +62.0 36.79 +63.0 19.11 +64.0 2.15 +65.0 5.23 +66.0 13.42 +67.0 7.46 +69.0 2.46 +71.0 6.55 +72.0 13.85 +73.0 16.02 +74.0 7.55 +75.0 4.47 +79.0 2.34 +80.0 8.06 +81.0 5.21 +82.0 3.22 +83.0 7.1 +84.0 6.05 +85.0 6.38 +86.0 2.53 +87.0 3.44 +89.0 1.93 +95.0 3.8 +96.0 33.63 +97.0 67.27 +98.0 25.02 +99.0 31.7 +100.0 5.86 +106.0 2.03 +107.0 8.66 +108.0 3.94 +109.0 6.55 +131.0 12.51 +132.0 48.06 +133.0 32.0 +134.0 33.42 +135.0 18.37 +136.0 6.55 +137.0 2.96 +149.0 6.48 +151.0 3.39 +160.0 10.69 +161.0 4.76 +162.0 10.76 +163.0 3.58 +164.0 3.61 +167.0 4.06 +169.0 3.89 +177.0 4.76 +179.0 2.94 +192.0 6.69 +194.0 4.64 +195.0 6.79 +196.0 99.99 +197.0 11.45 +198.0 92.58 +199.0 7.82 +200.0 29.54 +201.0 2.08 +202.0 3.15 +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/split/num-chunks/chunk_1.msp Tue Jun 27 14:25:01 2023 +0000 @@ -0,0 +1,368 @@ +SYNONYM: 2,4-DINITROPHENOL +INCHIKEY: UFBJCMHMOXMLKC-UHFFFAOYSA-N +FORMULA: C6H4N2O5 +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: [O-1][N+1](=O)c(c1)cc([N+1]([O-1])=O)c(O)c1 +INCHI: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H +SMILES_2: [H]OC1=C([H])C([H])=C(C([H])=C1N(=O)=O)N(=O)=O +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210335764 +MOLECULAR_FORMULA: C6H4N2O5 +TOTAL_EXACT_MASS: 184.01202122799998 +COMPOUND_NAME: 2,4-DINITROPHENOL +SPECTRUM_ID: JP000002 +NOMINAL_MASS: 184.01202122799998 +PRECURSOR_MZ: 0.0 +PARENT_MASS: 184.01202 +NUM PEAKS: 64 +51.0 27.22 +52.0 19.9 +53.0 61.8 +54.0 6.76 +55.0 13.95 +56.0 3.86 +57.0 11.52 +60.0 6.43 +61.0 13.38 +62.0 36.19 +63.0 61.37 +64.0 26.2 +65.0 6.74 +66.0 5.1 +67.0 7.43 +68.0 10.32 +69.0 29.16 +70.0 5.53 +71.0 6.11 +73.0 4.14 +74.0 3.92 +75.0 3.49 +76.0 4.33 +77.0 6.21 +78.0 5.1 +79.0 35.07 +80.0 9.85 +81.0 16.0 +82.0 5.37 +83.0 6.13 +84.0 2.96 +85.0 3.0 +90.0 12.01 +91.0 53.25 +92.0 28.32 +93.0 18.25 +94.0 3.51 +95.0 6.41 +96.0 5.43 +97.0 5.12 +98.0 2.43 +105.0 3.76 +106.0 6.35 +107.0 38.97 +108.0 7.11 +109.0 3.98 +111.0 2.63 +120.0 2.12 +121.0 4.45 +122.0 4.0 +123.0 3.14 +126.0 2.12 +136.0 2.77 +137.0 3.14 +138.0 3.55 +149.0 4.12 +153.0 4.02 +154.0 39.3 +155.0 3.16 +168.0 3.29 +183.0 3.26 +184.0 99.99 +185.0 8.17 +186.0 1.34 + +SYNONYM: 2,5-DICHLOROPHENOL +INCHIKEY: RANCECPPZPIPNO-UHFFFAOYSA-N +FORMULA: C6H4Cl2O +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: Oc(c1)c(Cl)ccc(Cl)1 +INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H +SMILES_2: [H]OC1=C([H])C(Cl)=C([H])C([H])=C1Cl +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210335825 +MOLECULAR_FORMULA: C6H4Cl2O +TOTAL_EXACT_MASS: 161.963920108 +COMPOUND_NAME: 2,5-DICHLOROPHENOL +SPECTRUM_ID: JP000004 +NOMINAL_MASS: 161.963920108 +PRECURSOR_MZ: 0.0 +PARENT_MASS: 161.96392 +NUM PEAKS: 44 +51.0 5.05 +52.0 2.29 +53.0 22.87 +59.0 3.69 +60.0 16.58 +61.0 33.26 +62.0 62.1 +63.0 99.99 +64.0 11.61 +65.0 2.73 +66.0 4.11 +71.0 2.98 +72.0 12.03 +73.0 32.28 +74.0 12.69 +75.0 11.42 +81.0 6.65 +82.0 4.64 +83.0 3.82 +84.0 3.02 +85.0 2.81 +87.0 2.86 +89.0 2.17 +90.0 2.05 +91.0 6.28 +96.0 3.57 +97.0 15.64 +98.0 39.0 +99.0 33.72 +100.0 13.84 +101.0 10.87 +126.0 9.01 +127.0 3.11 +128.0 3.25 +133.0 6.28 +134.0 4.28 +135.0 4.21 +136.0 2.59 +161.0 11.74 +162.0 89.04 +163.0 12.37 +164.0 52.89 +165.0 4.62 +166.0 8.78 + +SYNONYM: 2,3-DICHLOROPHENOL +INCHIKEY: UMPSXRYVXUPCOS-UHFFFAOYSA-N +FORMULA: C6H4Cl2O +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: Oc(c1)c(Cl)c(Cl)cc1 +INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H +SMILES_2: [H]OC=1C([H])=C([H])C([H])=C(Cl)C1Cl +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210335870 +MOLECULAR_FORMULA: C6H4Cl2O +TOTAL_EXACT_MASS: 161.963920108 +COMPOUND_NAME: 2,3-DICHLOROPHENOL +SPECTRUM_ID: JP000006 +NOMINAL_MASS: 161.963920108 +PRECURSOR_MZ: 0.0 +PARENT_MASS: 161.96392 +NUM PEAKS: 42 +51.0 4.43 +53.0 10.39 +60.0 9.21 +61.0 24.93 +62.0 43.19 +63.0 99.99 +64.0 12.57 +65.0 4.81 +66.0 3.39 +71.0 3.67 +72.0 15.34 +73.0 25.07 +74.0 11.84 +75.0 8.79 +81.0 4.78 +82.0 3.25 +83.0 2.63 +84.0 3.87 +85.0 2.49 +87.0 5.09 +89.0 2.21 +91.0 6.02 +96.0 3.11 +97.0 12.05 +98.0 35.88 +99.0 22.09 +100.0 13.5 +101.0 6.26 +107.0 3.33 +109.0 2.73 +125.0 3.11 +126.0 59.16 +127.0 5.61 +128.0 19.32 +133.0 5.33 +135.0 2.84 +161.0 2.52 +162.0 68.96 +163.0 6.51 +164.0 51.64 +165.0 2.9 +166.0 7.58 + +SYNONYM: 3,5-DICHLOROPHENOL +INCHIKEY: VPOMSPZBQMDLTM-UHFFFAOYSA-N +FORMULA: C6H4Cl2O +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: Oc(c1)cc(Cl)cc(Cl)1 +INCHI: InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H +SMILES_2: [H]OC=1C([H])=C(Cl)C([H])=C(Cl)C1[H] +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210336053 +MOLECULAR_FORMULA: C6H4Cl2O +TOTAL_EXACT_MASS: 161.963920108 +COMPOUND_NAME: 3,5-DICHLOROPHENOL +SPECTRUM_ID: JP000008 +NOMINAL_MASS: 161.963920108 +PRECURSOR_MZ: 0.0 +PARENT_MASS: 161.96392 +NUM PEAKS: 32 +51.0 1.24 +53.0 4.19 +60.0 3.61 +61.0 8.59 +62.0 16.38 +63.0 31.53 +64.0 4.94 +72.0 4.88 +73.0 10.01 +74.0 4.53 +75.0 3.92 +81.0 6.85 +82.0 4.37 +83.0 2.46 +97.0 7.3 +98.0 27.86 +99.0 28.43 +100.0 10.31 +101.0 9.88 +126.0 8.1 +127.0 4.51 +128.0 3.3 +133.0 4.08 +134.0 6.58 +135.0 2.96 +136.0 4.15 +161.0 3.31 +162.0 99.99 +163.0 8.57 +164.0 60.06 +165.0 4.43 +166.0 9.68 + +SYNONYM: 2,4,6-TRICHLOROPHENOL +INCHIKEY: LINPIYWFGCPVIE-UHFFFAOYSA-N +FORMULA: C6H3Cl3O +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: Clc(c1)cc(Cl)c(O)c(Cl)1 +INCHI: InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H +SMILES_2: [H]OC=1C(Cl)=C([H])C(Cl)=C([H])C1Cl +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210336053 +MOLECULAR_FORMULA: C6H3Cl3O +TOTAL_EXACT_MASS: 195.924947756 +COMPOUND_NAME: 2,4,6-TRICHLOROPHENOL +SPECTRUM_ID: JP000010 +NOMINAL_MASS: 195.924947756 +PRECURSOR_MZ: 0.0 +PARENT_MASS: 195.92495 +NUM PEAKS: 66 +53.0 14.63 +55.0 2.49 +57.0 2.2 +60.0 12.21 +61.0 32.06 +62.0 42.22 +63.0 36.9 +64.0 4.32 +65.0 8.43 +66.0 23.0 +67.0 12.65 +68.0 2.71 +71.0 6.78 +72.0 13.68 +73.0 17.64 +74.0 8.84 +75.0 5.57 +80.0 9.94 +81.0 8.84 +82.0 4.21 +83.0 8.62 +84.0 6.16 +85.0 5.83 +87.0 3.92 +89.0 2.2 +90.0 2.89 +91.0 2.09 +95.0 4.84 +96.0 34.11 +97.0 70.76 +98.0 39.72 +99.0 38.18 +100.0 10.63 +101.0 2.64 +106.0 2.45 +107.0 9.09 +108.0 3.77 +109.0 7.22 +111.0 2.23 +125.0 3.44 +126.0 8.91 +127.0 2.05 +128.0 3.52 +131.0 18.48 +132.0 57.96 +133.0 22.12 +134.0 40.71 +135.0 10.45 +136.0 7.81 +160.0 31.84 +161.0 5.2 +162.0 50.47 +163.0 5.2 +164.0 22.81 +166.0 5.57 +167.0 4.1 +168.0 2.56 +169.0 3.63 +195.0 3.59 +196.0 99.99 +197.0 9.68 +198.0 91.34 +199.0 7.07 +200.0 28.42 +201.0 2.09 +202.0 3.04 +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/split/one-per-file/1NITROPYRENE.msp Tue Jun 27 14:25:01 2023 +0000 @@ -0,0 +1,99 @@ +SYNONYM: 1-NITROPYRENE +INCHIKEY: ALRLPDGCPYIVHP-UHFFFAOYSA-N +FORMULA: C16H9NO2 +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: [O-1][N+1](=O)c(c4)c(c1)c(c3c4)c(c2cc3)c(ccc2)c1 +INCHI: InChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H +SMILES_2: [H]C=1C([H])=C2C([H])=C([H])C3=C([H])C([H])=C(C=4C([H])=C([H])C(C1[H])=C2C34)N(=O)=O +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210335755 +MOLECULAR_FORMULA: C16H9NO2 +TOTAL_EXACT_MASS: 247.063328528 +COMPOUND_NAME: 1-NITROPYRENE +SPECTRUM_ID: JP000001 +NOMINAL_MASS: 247.063328528 +PRECURSOR_MZ: 0.0 +PARENT_MASS: 247.06333 +NUM PEAKS: 75 +51.0 2.66 +55.0 8.0 +57.0 7.33 +58.0 1.33 +59.0 1.33 +60.0 14.0 +61.0 1.33 +62.0 3.33 +63.0 3.33 +66.0 1.33 +68.0 8.66 +70.0 2.0 +72.0 5.33 +73.0 7.33 +74.0 3.33 +75.0 2.66 +76.0 2.0 +78.0 1.33 +80.0 4.0 +81.0 2.0 +82.0 1.33 +83.0 3.33 +86.0 12.66 +87.0 8.66 +92.0 2.0 +93.0 10.0 +94.0 6.0 +98.0 14.66 +99.0 83.33 +100.0 60.66 +104.0 4.0 +107.0 1.33 +108.0 1.33 +110.0 3.33 +112.0 1.33 +113.0 1.33 +115.0 1.33 +116.0 1.33 +120.0 1.33 +122.0 4.0 +123.0 2.66 +124.0 2.66 +125.0 2.0 +126.0 1.33 +134.0 1.33 +135.0 2.0 +137.0 1.33 +147.0 1.33 +149.0 2.0 +150.0 4.66 +151.0 3.33 +159.0 2.0 +162.0 2.0 +163.0 2.66 +173.0 2.0 +174.0 8.66 +175.0 4.66 +177.0 2.0 +187.0 5.33 +188.0 4.66 +189.0 56.66 +190.0 12.0 +191.0 16.66 +198.0 10.66 +199.0 9.33 +200.0 72.66 +201.0 99.99 +202.0 16.0 +203.0 1.33 +207.0 1.33 +214.0 1.33 +217.0 25.33 +218.0 5.33 +247.0 52.66 +248.0 10.16 +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/split/one-per-file/23DICHLOROPHENOL.msp Tue Jun 27 14:25:01 2023 +0000 @@ -0,0 +1,66 @@ +SYNONYM: 2,3-DICHLOROPHENOL +INCHIKEY: UMPSXRYVXUPCOS-UHFFFAOYSA-N +FORMULA: C6H4Cl2O +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: Oc(c1)c(Cl)c(Cl)cc1 +INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H +SMILES_2: [H]OC=1C([H])=C([H])C([H])=C(Cl)C1Cl +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210335870 +MOLECULAR_FORMULA: C6H4Cl2O +TOTAL_EXACT_MASS: 161.963920108 +COMPOUND_NAME: 2,3-DICHLOROPHENOL +SPECTRUM_ID: JP000006 +NOMINAL_MASS: 161.963920108 +PRECURSOR_MZ: 0.0 +PARENT_MASS: 161.96392 +NUM PEAKS: 42 +51.0 4.43 +53.0 10.39 +60.0 9.21 +61.0 24.93 +62.0 43.19 +63.0 99.99 +64.0 12.57 +65.0 4.81 +66.0 3.39 +71.0 3.67 +72.0 15.34 +73.0 25.07 +74.0 11.84 +75.0 8.79 +81.0 4.78 +82.0 3.25 +83.0 2.63 +84.0 3.87 +85.0 2.49 +87.0 5.09 +89.0 2.21 +91.0 6.02 +96.0 3.11 +97.0 12.05 +98.0 35.88 +99.0 22.09 +100.0 13.5 +101.0 6.26 +107.0 3.33 +109.0 2.73 +125.0 3.11 +126.0 59.16 +127.0 5.61 +128.0 19.32 +133.0 5.33 +135.0 2.84 +161.0 2.52 +162.0 68.96 +163.0 6.51 +164.0 51.64 +165.0 2.9 +166.0 7.58 +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/split/one-per-file/245TRICHLOROPHENOL.msp Tue Jun 27 14:25:01 2023 +0000 @@ -0,0 +1,89 @@ +SYNONYM: 2,4,5-TRICHLOROPHENOL +INCHIKEY: LHJGJYXLEPZJPM-UHFFFAOYSA-N +FORMULA: C6H3Cl3O +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: Oc(c1)c(Cl)cc(Cl)c(Cl)1 +INCHI: InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H +SMILES_2: [H]OC1=C([H])C(Cl)=C(Cl)C([H])=C1Cl +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210336033 +MOLECULAR_FORMULA: C6H3Cl3O +TOTAL_EXACT_MASS: 195.924947756 +COMPOUND_NAME: 2,4,5-TRICHLOROPHENOL +SPECTRUM_ID: JP000009 +NOMINAL_MASS: 195.924947756 +PRECURSOR_MZ: 0.0 +PARENT_MASS: 195.92495 +NUM PEAKS: 65 +51.0 2.58 +53.0 14.73 +59.0 2.03 +60.0 12.75 +61.0 30.62 +62.0 36.79 +63.0 19.11 +64.0 2.15 +65.0 5.23 +66.0 13.42 +67.0 7.46 +69.0 2.46 +71.0 6.55 +72.0 13.85 +73.0 16.02 +74.0 7.55 +75.0 4.47 +79.0 2.34 +80.0 8.06 +81.0 5.21 +82.0 3.22 +83.0 7.1 +84.0 6.05 +85.0 6.38 +86.0 2.53 +87.0 3.44 +89.0 1.93 +95.0 3.8 +96.0 33.63 +97.0 67.27 +98.0 25.02 +99.0 31.7 +100.0 5.86 +106.0 2.03 +107.0 8.66 +108.0 3.94 +109.0 6.55 +131.0 12.51 +132.0 48.06 +133.0 32.0 +134.0 33.42 +135.0 18.37 +136.0 6.55 +137.0 2.96 +149.0 6.48 +151.0 3.39 +160.0 10.69 +161.0 4.76 +162.0 10.76 +163.0 3.58 +164.0 3.61 +167.0 4.06 +169.0 3.89 +177.0 4.76 +179.0 2.94 +192.0 6.69 +194.0 4.64 +195.0 6.79 +196.0 99.99 +197.0 11.45 +198.0 92.58 +199.0 7.82 +200.0 29.54 +201.0 2.08 +202.0 3.15 +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/split/one-per-file/246TRICHLOROPHENOL.msp Tue Jun 27 14:25:01 2023 +0000 @@ -0,0 +1,90 @@ +SYNONYM: 2,4,6-TRICHLOROPHENOL +INCHIKEY: LINPIYWFGCPVIE-UHFFFAOYSA-N +FORMULA: C6H3Cl3O +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: Clc(c1)cc(Cl)c(O)c(Cl)1 +INCHI: InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H +SMILES_2: [H]OC=1C(Cl)=C([H])C(Cl)=C([H])C1Cl +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210336053 +MOLECULAR_FORMULA: C6H3Cl3O +TOTAL_EXACT_MASS: 195.924947756 +COMPOUND_NAME: 2,4,6-TRICHLOROPHENOL +SPECTRUM_ID: JP000010 +NOMINAL_MASS: 195.924947756 +PRECURSOR_MZ: 0.0 +PARENT_MASS: 195.92495 +NUM PEAKS: 66 +53.0 14.63 +55.0 2.49 +57.0 2.2 +60.0 12.21 +61.0 32.06 +62.0 42.22 +63.0 36.9 +64.0 4.32 +65.0 8.43 +66.0 23.0 +67.0 12.65 +68.0 2.71 +71.0 6.78 +72.0 13.68 +73.0 17.64 +74.0 8.84 +75.0 5.57 +80.0 9.94 +81.0 8.84 +82.0 4.21 +83.0 8.62 +84.0 6.16 +85.0 5.83 +87.0 3.92 +89.0 2.2 +90.0 2.89 +91.0 2.09 +95.0 4.84 +96.0 34.11 +97.0 70.76 +98.0 39.72 +99.0 38.18 +100.0 10.63 +101.0 2.64 +106.0 2.45 +107.0 9.09 +108.0 3.77 +109.0 7.22 +111.0 2.23 +125.0 3.44 +126.0 8.91 +127.0 2.05 +128.0 3.52 +131.0 18.48 +132.0 57.96 +133.0 22.12 +134.0 40.71 +135.0 10.45 +136.0 7.81 +160.0 31.84 +161.0 5.2 +162.0 50.47 +163.0 5.2 +164.0 22.81 +166.0 5.57 +167.0 4.1 +168.0 2.56 +169.0 3.63 +195.0 3.59 +196.0 99.99 +197.0 9.68 +198.0 91.34 +199.0 7.07 +200.0 28.42 +201.0 2.09 +202.0 3.04 +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/split/one-per-file/24DICHLOROPHENOL.msp Tue Jun 27 14:25:01 2023 +0000 @@ -0,0 +1,61 @@ +SYNONYM: 2,4-DICHLOROPHENOL +INCHIKEY: HFZWRUODUSTPEG-UHFFFAOYSA-N +FORMULA: C6H4Cl2O +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: Oc(c1)c(Cl)cc(Cl)c1 +INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H +SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C([H])=C1Cl +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210335864 +MOLECULAR_FORMULA: C6H4Cl2O +TOTAL_EXACT_MASS: 161.963920108 +COMPOUND_NAME: 2,4-DICHLOROPHENOL +SPECTRUM_ID: JP000007 +NOMINAL_MASS: 161.963920108 +PRECURSOR_MZ: 0.0 +PARENT_MASS: 161.96392 +NUM PEAKS: 37 +51.0 3.07 +53.0 12.34 +60.0 6.21 +61.0 19.31 +62.0 35.08 +63.0 99.99 +64.0 10.24 +66.0 2.25 +71.0 3.05 +72.0 10.59 +73.0 19.52 +74.0 8.59 +75.0 6.44 +81.0 6.82 +82.0 4.45 +83.0 2.77 +84.0 2.03 +91.0 2.34 +96.0 3.78 +97.0 31.79 +98.0 38.03 +99.0 21.59 +100.0 13.06 +101.0 4.67 +125.0 4.82 +126.0 20.32 +127.0 3.76 +128.0 7.38 +133.0 4.02 +134.0 2.72 +135.0 2.64 +161.0 19.22 +162.0 94.19 +163.0 15.34 +164.0 55.32 +165.0 5.54 +166.0 9.19 +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/split/one-per-file/24DINITROPHENOL.msp Tue Jun 27 14:25:01 2023 +0000 @@ -0,0 +1,88 @@ +SYNONYM: 2,4-DINITROPHENOL +INCHIKEY: UFBJCMHMOXMLKC-UHFFFAOYSA-N +FORMULA: C6H4N2O5 +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: [O-1][N+1](=O)c(c1)cc([N+1]([O-1])=O)c(O)c1 +INCHI: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H +SMILES_2: [H]OC1=C([H])C([H])=C(C([H])=C1N(=O)=O)N(=O)=O +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210335764 +MOLECULAR_FORMULA: C6H4N2O5 +TOTAL_EXACT_MASS: 184.01202122799998 +COMPOUND_NAME: 2,4-DINITROPHENOL +SPECTRUM_ID: JP000002 +NOMINAL_MASS: 184.01202122799998 +PRECURSOR_MZ: 0.0 +PARENT_MASS: 184.01202 +NUM PEAKS: 64 +51.0 27.22 +52.0 19.9 +53.0 61.8 +54.0 6.76 +55.0 13.95 +56.0 3.86 +57.0 11.52 +60.0 6.43 +61.0 13.38 +62.0 36.19 +63.0 61.37 +64.0 26.2 +65.0 6.74 +66.0 5.1 +67.0 7.43 +68.0 10.32 +69.0 29.16 +70.0 5.53 +71.0 6.11 +73.0 4.14 +74.0 3.92 +75.0 3.49 +76.0 4.33 +77.0 6.21 +78.0 5.1 +79.0 35.07 +80.0 9.85 +81.0 16.0 +82.0 5.37 +83.0 6.13 +84.0 2.96 +85.0 3.0 +90.0 12.01 +91.0 53.25 +92.0 28.32 +93.0 18.25 +94.0 3.51 +95.0 6.41 +96.0 5.43 +97.0 5.12 +98.0 2.43 +105.0 3.76 +106.0 6.35 +107.0 38.97 +108.0 7.11 +109.0 3.98 +111.0 2.63 +120.0 2.12 +121.0 4.45 +122.0 4.0 +123.0 3.14 +126.0 2.12 +136.0 2.77 +137.0 3.14 +138.0 3.55 +149.0 4.12 +153.0 4.02 +154.0 39.3 +155.0 3.16 +168.0 3.29 +183.0 3.26 +184.0 99.99 +185.0 8.17 +186.0 1.34 +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/split/one-per-file/25DICHLOROPHENOL.msp Tue Jun 27 14:25:01 2023 +0000 @@ -0,0 +1,68 @@ +SYNONYM: 2,5-DICHLOROPHENOL +INCHIKEY: RANCECPPZPIPNO-UHFFFAOYSA-N +FORMULA: C6H4Cl2O +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: Oc(c1)c(Cl)ccc(Cl)1 +INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H +SMILES_2: [H]OC1=C([H])C(Cl)=C([H])C([H])=C1Cl +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210335825 +MOLECULAR_FORMULA: C6H4Cl2O +TOTAL_EXACT_MASS: 161.963920108 +COMPOUND_NAME: 2,5-DICHLOROPHENOL +SPECTRUM_ID: JP000004 +NOMINAL_MASS: 161.963920108 +PRECURSOR_MZ: 0.0 +PARENT_MASS: 161.96392 +NUM PEAKS: 44 +51.0 5.05 +52.0 2.29 +53.0 22.87 +59.0 3.69 +60.0 16.58 +61.0 33.26 +62.0 62.1 +63.0 99.99 +64.0 11.61 +65.0 2.73 +66.0 4.11 +71.0 2.98 +72.0 12.03 +73.0 32.28 +74.0 12.69 +75.0 11.42 +81.0 6.65 +82.0 4.64 +83.0 3.82 +84.0 3.02 +85.0 2.81 +87.0 2.86 +89.0 2.17 +90.0 2.05 +91.0 6.28 +96.0 3.57 +97.0 15.64 +98.0 39.0 +99.0 33.72 +100.0 13.84 +101.0 10.87 +126.0 9.01 +127.0 3.11 +128.0 3.25 +133.0 6.28 +134.0 4.28 +135.0 4.21 +136.0 2.59 +161.0 11.74 +162.0 89.04 +163.0 12.37 +164.0 52.89 +165.0 4.62 +166.0 8.78 +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/split/one-per-file/26DICHLOROPHENOL.msp Tue Jun 27 14:25:01 2023 +0000 @@ -0,0 +1,57 @@ +SYNONYM: 2,6-DICHLOROPHENOL +INCHIKEY: HOLHYSJJBXSLMV-UHFFFAOYSA-N +FORMULA: C6H4Cl2O +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: Clc(c1)c(O)c(Cl)cc1 +INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H +SMILES_2: [H]OC=1C(Cl)=C([H])C([H])=C([H])C1Cl +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210335848 +MOLECULAR_FORMULA: C6H4Cl2O +TOTAL_EXACT_MASS: 161.963920108 +COMPOUND_NAME: 2,6-DICHLOROPHENOL +SPECTRUM_ID: JP000005 +NOMINAL_MASS: 161.963920108 +PRECURSOR_MZ: 0.0 +PARENT_MASS: 161.96392 +NUM PEAKS: 33 +53.0 7.25 +60.0 3.0 +61.0 8.88 +62.0 17.84 +63.0 70.92 +64.0 8.02 +65.0 2.01 +72.0 5.48 +73.0 12.35 +74.0 4.63 +75.0 4.81 +81.0 6.73 +82.0 4.37 +83.0 2.09 +91.0 3.83 +97.0 7.27 +98.0 34.04 +99.0 15.04 +100.0 13.17 +101.0 4.37 +107.0 2.61 +125.0 2.01 +126.0 33.42 +127.0 3.34 +128.0 11.41 +133.0 3.34 +135.0 2.17 +161.0 2.35 +162.0 99.99 +163.0 8.23 +164.0 63.43 +165.0 4.35 +166.0 9.91 +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/split/one-per-file/34DICHLOROPHENOL.msp Tue Jun 27 14:25:01 2023 +0000 @@ -0,0 +1,60 @@ +SYNONYM: 3,4-DICHLOROPHENOL +INCHIKEY: WDNBURPWRNALGP-UHFFFAOYSA-N +FORMULA: C6H4Cl2O +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: Oc(c1)cc(Cl)c(Cl)c1 +INCHI: InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H +SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C(Cl)=C1[H] +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210335820 +MOLECULAR_FORMULA: C6H4Cl2O +TOTAL_EXACT_MASS: 161.963920108 +COMPOUND_NAME: 3,4-DICHLOROPHENOL +SPECTRUM_ID: JP000003 +NOMINAL_MASS: 161.963920108 +PRECURSOR_MZ: 0.0 +PARENT_MASS: 161.96392 +NUM PEAKS: 36 +51.0 2.25 +53.0 6.4 +60.0 4.13 +61.0 9.78 +62.0 20.36 +63.0 32.41 +64.0 5.58 +71.0 2.16 +72.0 8.31 +73.0 13.57 +74.0 6.23 +75.0 5.23 +81.0 8.28 +82.0 5.27 +83.0 2.81 +91.0 2.06 +97.0 6.25 +98.0 25.55 +99.0 33.74 +100.0 9.84 +101.0 12.32 +107.0 2.31 +109.0 2.08 +126.0 7.67 +127.0 3.67 +128.0 2.81 +133.0 5.09 +134.0 7.44 +135.0 3.61 +136.0 4.75 +161.0 3.6 +162.0 99.99 +163.0 8.7 +164.0 62.28 +165.0 4.54 +166.0 9.78 +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/split/one-per-file/35DICHLOROPHENOL.msp Tue Jun 27 14:25:01 2023 +0000 @@ -0,0 +1,56 @@ +SYNONYM: 3,5-DICHLOROPHENOL +INCHIKEY: VPOMSPZBQMDLTM-UHFFFAOYSA-N +FORMULA: C6H4Cl2O +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: Oc(c1)cc(Cl)cc(Cl)1 +INCHI: InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H +SMILES_2: [H]OC=1C([H])=C(Cl)C([H])=C(Cl)C1[H] +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210336053 +MOLECULAR_FORMULA: C6H4Cl2O +TOTAL_EXACT_MASS: 161.963920108 +COMPOUND_NAME: 3,5-DICHLOROPHENOL +SPECTRUM_ID: JP000008 +NOMINAL_MASS: 161.963920108 +PRECURSOR_MZ: 0.0 +PARENT_MASS: 161.96392 +NUM PEAKS: 32 +51.0 1.24 +53.0 4.19 +60.0 3.61 +61.0 8.59 +62.0 16.38 +63.0 31.53 +64.0 4.94 +72.0 4.88 +73.0 10.01 +74.0 4.53 +75.0 3.92 +81.0 6.85 +82.0 4.37 +83.0 2.46 +97.0 7.3 +98.0 27.86 +99.0 28.43 +100.0 10.31 +101.0 9.88 +126.0 8.1 +127.0 4.51 +128.0 3.3 +133.0 4.08 +134.0 6.58 +135.0 2.96 +136.0 4.15 +161.0 3.31 +162.0 99.99 +163.0 8.57 +164.0 60.06 +165.0 4.43 +166.0 9.68 +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/split/sample_input.msp Tue Jun 27 14:25:01 2023 +0000 @@ -0,0 +1,603 @@ +Name: 1-NITROPYRENE +Synonym: 1-NITROPYRENE +DB#: JP000001 +InChIKey: ALRLPDGCPYIVHP-UHFFFAOYSA-N +MW: 247.063328528 +Formula: C16H9NO2 +PrecursorMZ: 0 +Comments: "accession=JP000001" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=247.06333" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210335755" "SMILES=[O-1][N+1](=O)c(c4)c(c1)c(c3c4)c(c2cc3)c(ccc2)c1" "InChI=InChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H" "molecular formula=C16H9NO2" "total exact mass=247.063328528" "SMILES=[H]C=1C([H])=C2C([H])=C([H])C3=C([H])C([H])=C(C=4C([H])=C([H])C(C1[H])=C2C34)N(=O)=O" "InChIKey=ALRLPDGCPYIVHP-UHFFFAOYSA-N" +Num Peaks: 75 +51 2.66 +55 8 +57 7.33 +58 1.33 +59 1.33 +60 14 +61 1.33 +62 3.33 +63 3.33 +66 1.33 +68 8.66 +70 2 +72 5.33 +73 7.33 +74 3.33 +75 2.66 +76 2 +78 1.33 +80 4 +81 2 +82 1.33 +83 3.33 +86 12.66 +87 8.66 +92 2 +93 10 +94 6 +98 14.66 +99 83.33 +100 60.66 +104 4 +107 1.33 +108 1.33 +110 3.33 +112 1.33 +113 1.33 +115 1.33 +116 1.33 +120 1.33 +122 4 +123 2.66 +124 2.66 +125 2 +126 1.33 +134 1.33 +135 2 +137 1.33 +147 1.33 +149 2 +150 4.66 +151 3.33 +159 2 +162 2 +163 2.66 +173 2 +174 8.66 +175 4.66 +177 2 +187 5.33 +188 4.66 +189 56.66 +190 12 +191 16.66 +198 10.66 +199 9.33 +200 72.66 +201 99.99 +202 16 +203 1.33 +207 1.33 +214 1.33 +217 25.33 +218 5.33 +247 52.66 +248 10.16 + + +Name: 2,4-DINITROPHENOL +Synonym: 2,4-DINITROPHENOL +DB#: JP000002 +InChIKey: UFBJCMHMOXMLKC-UHFFFAOYSA-N +MW: 184.01202122799998 +Formula: C6H4N2O5 +PrecursorMZ: 0 +Comments: "accession=JP000002" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=184.01202" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210335764" "SMILES=[O-1][N+1](=O)c(c1)cc([N+1]([O-1])=O)c(O)c1" "InChI=InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H" "molecular formula=C6H4N2O5" "total exact mass=184.01202122799998" "SMILES=[H]OC1=C([H])C([H])=C(C([H])=C1N(=O)=O)N(=O)=O" "InChIKey=UFBJCMHMOXMLKC-UHFFFAOYSA-N" +Num Peaks: 64 +51 27.22 +52 19.9 +53 61.8 +54 6.76 +55 13.95 +56 3.86 +57 11.52 +60 6.43 +61 13.38 +62 36.19 +63 61.37 +64 26.2 +65 6.74 +66 5.1 +67 7.43 +68 10.32 +69 29.16 +70 5.53 +71 6.11 +73 4.14 +74 3.92 +75 3.49 +76 4.33 +77 6.21 +78 5.1 +79 35.07 +80 9.85 +81 16 +82 5.37 +83 6.13 +84 2.96 +85 3 +90 12.01 +91 53.25 +92 28.32 +93 18.25 +94 3.51 +95 6.41 +96 5.43 +97 5.12 +98 2.43 +105 3.76 +106 6.35 +107 38.97 +108 7.11 +109 3.98 +111 2.63 +120 2.12 +121 4.45 +122 4 +123 3.14 +126 2.12 +136 2.77 +137 3.14 +138 3.55 +149 4.12 +153 4.02 +154 39.3 +155 3.16 +168 3.29 +183 3.26 +184 99.99 +185 8.17 +186 1.34 + + +Name: 3,4-DICHLOROPHENOL +Synonym: 3,4-DICHLOROPHENOL +DB#: JP000003 +InChIKey: WDNBURPWRNALGP-UHFFFAOYSA-N +MW: 161.963920108 +Formula: C6H4Cl2O +PrecursorMZ: 0 +Comments: "accession=JP000003" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=161.96392" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210335820" "SMILES=Oc(c1)cc(Cl)c(Cl)c1" "InChI=InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H" "molecular formula=C6H4Cl2O" "total exact mass=161.963920108" "SMILES=[H]OC1=C([H])C([H])=C(Cl)C(Cl)=C1[H]" "InChIKey=WDNBURPWRNALGP-UHFFFAOYSA-N" +Num Peaks: 36 +51 2.25 +53 6.4 +60 4.13 +61 9.78 +62 20.36 +63 32.41 +64 5.58 +71 2.16 +72 8.31 +73 13.57 +74 6.23 +75 5.23 +81 8.28 +82 5.27 +83 2.81 +91 2.06 +97 6.25 +98 25.55 +99 33.74 +100 9.84 +101 12.32 +107 2.31 +109 2.08 +126 7.67 +127 3.67 +128 2.81 +133 5.09 +134 7.44 +135 3.61 +136 4.75 +161 3.6 +162 99.99 +163 8.7 +164 62.28 +165 4.54 +166 9.78 + + +Name: 2,5-DICHLOROPHENOL +Synonym: 2,5-DICHLOROPHENOL +DB#: JP000004 +InChIKey: RANCECPPZPIPNO-UHFFFAOYSA-N +MW: 161.963920108 +Formula: C6H4Cl2O +PrecursorMZ: 0 +Comments: "accession=JP000004" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=161.96392" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210335825" "SMILES=Oc(c1)c(Cl)ccc(Cl)1" "InChI=InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H" "molecular formula=C6H4Cl2O" "total exact mass=161.963920108" "SMILES=[H]OC1=C([H])C(Cl)=C([H])C([H])=C1Cl" "InChIKey=RANCECPPZPIPNO-UHFFFAOYSA-N" +Num Peaks: 44 +51 5.05 +52 2.29 +53 22.87 +59 3.69 +60 16.58 +61 33.26 +62 62.1 +63 99.99 +64 11.61 +65 2.73 +66 4.11 +71 2.98 +72 12.03 +73 32.28 +74 12.69 +75 11.42 +81 6.65 +82 4.64 +83 3.82 +84 3.02 +85 2.81 +87 2.86 +89 2.17 +90 2.05 +91 6.28 +96 3.57 +97 15.64 +98 39 +99 33.72 +100 13.84 +101 10.87 +126 9.01 +127 3.11 +128 3.25 +133 6.28 +134 4.28 +135 4.21 +136 2.59 +161 11.74 +162 89.04 +163 12.37 +164 52.89 +165 4.62 +166 8.78 + + +Name: 2,6-DICHLOROPHENOL +Synonym: 2,6-DICHLOROPHENOL +DB#: JP000005 +InChIKey: HOLHYSJJBXSLMV-UHFFFAOYSA-N +MW: 161.963920108 +Formula: C6H4Cl2O +PrecursorMZ: 0 +Comments: "accession=JP000005" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=161.96392" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210335848" "SMILES=Clc(c1)c(O)c(Cl)cc1" "InChI=InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H" "molecular formula=C6H4Cl2O" "total exact mass=161.963920108" "SMILES=[H]OC=1C(Cl)=C([H])C([H])=C([H])C1Cl" "InChIKey=HOLHYSJJBXSLMV-UHFFFAOYSA-N" +Num Peaks: 33 +53 7.25 +60 3 +61 8.88 +62 17.84 +63 70.92 +64 8.02 +65 2.01 +72 5.48 +73 12.35 +74 4.63 +75 4.81 +81 6.73 +82 4.37 +83 2.09 +91 3.83 +97 7.27 +98 34.04 +99 15.04 +100 13.17 +101 4.37 +107 2.61 +125 2.01 +126 33.42 +127 3.34 +128 11.41 +133 3.34 +135 2.17 +161 2.35 +162 99.99 +163 8.23 +164 63.43 +165 4.35 +166 9.91 + + +Name: 2,3-DICHLOROPHENOL +Synonym: 2,3-DICHLOROPHENOL +DB#: JP000006 +InChIKey: UMPSXRYVXUPCOS-UHFFFAOYSA-N +MW: 161.963920108 +Formula: C6H4Cl2O +PrecursorMZ: 0 +Comments: "accession=JP000006" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=161.96392" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210335870" "SMILES=Oc(c1)c(Cl)c(Cl)cc1" "InChI=InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H" "molecular formula=C6H4Cl2O" "total exact mass=161.963920108" "SMILES=[H]OC=1C([H])=C([H])C([H])=C(Cl)C1Cl" "InChIKey=UMPSXRYVXUPCOS-UHFFFAOYSA-N" +Num Peaks: 42 +51 4.43 +53 10.39 +60 9.21 +61 24.93 +62 43.19 +63 99.99 +64 12.57 +65 4.81 +66 3.39 +71 3.67 +72 15.34 +73 25.07 +74 11.84 +75 8.79 +81 4.78 +82 3.25 +83 2.63 +84 3.87 +85 2.49 +87 5.09 +89 2.21 +91 6.02 +96 3.11 +97 12.05 +98 35.88 +99 22.09 +100 13.5 +101 6.26 +107 3.33 +109 2.73 +125 3.11 +126 59.16 +127 5.61 +128 19.32 +133 5.33 +135 2.84 +161 2.52 +162 68.96 +163 6.51 +164 51.64 +165 2.9 +166 7.58 + + +Name: 2,4-DICHLOROPHENOL +Synonym: 2,4-DICHLOROPHENOL +DB#: JP000007 +InChIKey: HFZWRUODUSTPEG-UHFFFAOYSA-N +MW: 161.963920108 +Formula: C6H4Cl2O +PrecursorMZ: 0 +Comments: "accession=JP000007" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=161.96392" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210335864" "SMILES=Oc(c1)c(Cl)cc(Cl)c1" "InChI=InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H" "molecular formula=C6H4Cl2O" "total exact mass=161.963920108" "SMILES=[H]OC1=C([H])C([H])=C(Cl)C([H])=C1Cl" "InChIKey=HFZWRUODUSTPEG-UHFFFAOYSA-N" +Num Peaks: 37 +51 3.07 +53 12.34 +60 6.21 +61 19.31 +62 35.08 +63 99.99 +64 10.24 +66 2.25 +71 3.05 +72 10.59 +73 19.52 +74 8.59 +75 6.44 +81 6.82 +82 4.45 +83 2.77 +84 2.03 +91 2.34 +96 3.78 +97 31.79 +98 38.03 +99 21.59 +100 13.06 +101 4.67 +125 4.82 +126 20.32 +127 3.76 +128 7.38 +133 4.02 +134 2.72 +135 2.64 +161 19.22 +162 94.19 +163 15.34 +164 55.32 +165 5.54 +166 9.19 + + +Name: 3,5-DICHLOROPHENOL +Synonym: 3,5-DICHLOROPHENOL +DB#: JP000008 +InChIKey: VPOMSPZBQMDLTM-UHFFFAOYSA-N +MW: 161.963920108 +Formula: C6H4Cl2O +PrecursorMZ: 0 +Comments: "accession=JP000008" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=161.96392" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210336053" "SMILES=Oc(c1)cc(Cl)cc(Cl)1" "InChI=InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H" "molecular formula=C6H4Cl2O" "total exact mass=161.963920108" "SMILES=[H]OC=1C([H])=C(Cl)C([H])=C(Cl)C1[H]" "InChIKey=VPOMSPZBQMDLTM-UHFFFAOYSA-N" +Num Peaks: 32 +51 1.24 +53 4.19 +60 3.61 +61 8.59 +62 16.38 +63 31.53 +64 4.94 +72 4.88 +73 10.01 +74 4.53 +75 3.92 +81 6.85 +82 4.37 +83 2.46 +97 7.3 +98 27.86 +99 28.43 +100 10.31 +101 9.88 +126 8.1 +127 4.51 +128 3.3 +133 4.08 +134 6.58 +135 2.96 +136 4.15 +161 3.31 +162 99.99 +163 8.57 +164 60.06 +165 4.43 +166 9.68 + + +Name: 2,4,5-TRICHLOROPHENOL +Synonym: 2,4,5-TRICHLOROPHENOL +DB#: JP000009 +InChIKey: LHJGJYXLEPZJPM-UHFFFAOYSA-N +MW: 195.924947756 +Formula: C6H3Cl3O +PrecursorMZ: 0 +Comments: "accession=JP000009" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=195.92495" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210336033" "SMILES=Oc(c1)c(Cl)cc(Cl)c(Cl)1" "InChI=InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H" "molecular formula=C6H3Cl3O" "total exact mass=195.924947756" "SMILES=[H]OC1=C([H])C(Cl)=C(Cl)C([H])=C1Cl" "InChIKey=LHJGJYXLEPZJPM-UHFFFAOYSA-N" +Num Peaks: 65 +51 2.58 +53 14.73 +59 2.03 +60 12.75 +61 30.62 +62 36.79 +63 19.11 +64 2.15 +65 5.23 +66 13.42 +67 7.46 +69 2.46 +71 6.55 +72 13.85 +73 16.02 +74 7.55 +75 4.47 +79 2.34 +80 8.06 +81 5.21 +82 3.22 +83 7.1 +84 6.05 +85 6.38 +86 2.53 +87 3.44 +89 1.93 +95 3.8 +96 33.63 +97 67.27 +98 25.02 +99 31.7 +100 5.86 +106 2.03 +107 8.66 +108 3.94 +109 6.55 +131 12.51 +132 48.06 +133 32 +134 33.42 +135 18.37 +136 6.55 +137 2.96 +149 6.48 +151 3.39 +160 10.69 +161 4.76 +162 10.76 +163 3.58 +164 3.61 +167 4.06 +169 3.89 +177 4.76 +179 2.94 +192 6.69 +194 4.64 +195 6.79 +196 99.99 +197 11.45 +198 92.58 +199 7.82 +200 29.54 +201 2.08 +202 3.15 + + +Name: 2,4,6-TRICHLOROPHENOL +Synonym: 2,4,6-TRICHLOROPHENOL +DB#: JP000010 +InChIKey: LINPIYWFGCPVIE-UHFFFAOYSA-N +MW: 195.924947756 +Formula: C6H3Cl3O +PrecursorMZ: 0 +Comments: "accession=JP000010" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=195.92495" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210336053" "SMILES=Clc(c1)cc(Cl)c(O)c(Cl)1" "InChI=InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H" "molecular formula=C6H3Cl3O" "total exact mass=195.924947756" "SMILES=[H]OC=1C(Cl)=C([H])C(Cl)=C([H])C1Cl" "InChIKey=LINPIYWFGCPVIE-UHFFFAOYSA-N" +Num Peaks: 66 +53 14.63 +55 2.49 +57 2.2 +60 12.21 +61 32.06 +62 42.22 +63 36.9 +64 4.32 +65 8.43 +66 23 +67 12.65 +68 2.71 +71 6.78 +72 13.68 +73 17.64 +74 8.84 +75 5.57 +80 9.94 +81 8.84 +82 4.21 +83 8.62 +84 6.16 +85 5.83 +87 3.92 +89 2.2 +90 2.89 +91 2.09 +95 4.84 +96 34.11 +97 70.76 +98 39.72 +99 38.18 +100 10.63 +101 2.64 +106 2.45 +107 9.09 +108 3.77 +109 7.22 +111 2.23 +125 3.44 +126 8.91 +127 2.05 +128 3.52 +131 18.48 +132 57.96 +133 22.12 +134 40.71 +135 10.45 +136 7.81 +160 31.84 +161 5.2 +162 50.47 +163 5.2 +164 22.81 +166 5.57 +167 4.1 +168 2.56 +169 3.63 +195 3.59 +196 99.99 +197 9.68 +198 91.34 +199 7.07 +200 28.42 +201 2.09 +202 3.04 +